smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)COC)C2 ZINC000096050026 185074349 /nfs/dbraw/zinc/07/43/49/185074349.db2.gz YMRCFFDKZBZEEJ-HNNXBMFYSA-N 0 0 280.368 1.193 40 30 CDEBRN C=CCN1CC[C@]2(CCCN(C(=O)c3cccnc3)C2)C1=O ZINC000096073978 185088163 /nfs/dbraw/zinc/08/81/63/185088163.db2.gz UYCJZRWGZBKNBT-KRWDZBQOSA-N 0 0 299.374 1.722 40 30 CDEBRN CC(C)n1ncc(I)c1C#N ZINC000685936548 539098914 /nfs/dbraw/zinc/09/89/14/539098914.db2.gz FEQUEAFLXJKHPI-UHFFFAOYSA-N 0 0 261.066 1.940 40 30 CDEBRN C#CCNC(=O)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000159747908 345264238 /nfs/dbraw/zinc/26/42/38/345264238.db2.gz RDPLDKNSSGRNPZ-NSHDSACASA-N 0 0 266.341 1.383 40 30 CDEBRN CC(C)(C#N)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001594760 355941324 /nfs/dbraw/zinc/94/13/24/355941324.db2.gz QUHKSORNLDETRT-UHFFFAOYSA-N 0 0 279.208 1.962 40 30 CDEBRN CC(=O)C(=Cc1ccc(S(C)(=O)=O)cc1)C(C)=O ZINC000000006844 355879916 /nfs/dbraw/zinc/87/99/16/355879916.db2.gz CAWYWWPWSAMGBV-UHFFFAOYSA-N 0 0 266.318 1.652 40 30 in-man CDEBRN C(=N\N1CCN(/N=C\c2ccccn2)CC1)\c1ccccn1 ZINC000004582484 356037231 /nfs/dbraw/zinc/03/72/31/356037231.db2.gz FHRSOGVOUPLDQA-AXPXABNXSA-N 0 0 294.362 1.462 40 30 CDEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccccc1O)[C@H]1C=C[C@@H]2CC1 ZINC000004305382 356026671 /nfs/dbraw/zinc/02/66/71/356026671.db2.gz SFXLNOZIEDRHBR-GTEBWCFBSA-N 0 0 296.326 1.923 40 30 CDEBRN C=CCNC(=S)NC[C@@H](O)COCc1ccccc1 ZINC000036640188 356372502 /nfs/dbraw/zinc/37/25/02/356372502.db2.gz GZZBXJVAOMBDPU-CYBMUJFWSA-N 0 0 280.393 1.214 40 30 CDEBRN C=CCOC(F)(F)C(F)(F)S(=O)(=O)OCC ZINC000016125600 356430962 /nfs/dbraw/zinc/43/09/62/356430962.db2.gz MJSJKAMIPVBLHE-UHFFFAOYSA-N 0 0 266.212 1.741 40 30 CDEBRN COc1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1O ZINC000031667466 356768175 /nfs/dbraw/zinc/76/81/75/356768175.db2.gz QTLSIWUYSUDJOH-AUWJEWJLSA-N 0 0 274.280 1.239 40 30 CDEBRN CNC(=S)N/N=C\c1ccc(N(C)CCC#N)cc1 ZINC000033381409 356800958 /nfs/dbraw/zinc/80/09/58/356800958.db2.gz YLEBEIPGSXWOJL-YBEGLDIGSA-N 0 0 275.381 1.464 40 30 CDEBRN CCOC(=O)c1cccc(-n2ncc(C#N)c2N)c1 ZINC000149774807 357076807 /nfs/dbraw/zinc/07/68/07/357076807.db2.gz VRLQUDPLJWDZPE-UHFFFAOYSA-N 0 0 256.265 1.503 40 30 CDEBRN N#Cc1ncn(-c2ccnc(Cc3ccccc3)n2)n1 ZINC000165182686 283256715 /nfs/dbraw/zinc/25/67/15/283256715.db2.gz NRIBZLKTBBAPSY-UHFFFAOYSA-N 0 0 262.276 1.520 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C#N ZINC000218379231 366740674 /nfs/dbraw/zinc/74/06/74/366740674.db2.gz MXAMCZILEWHIPQ-AVGNSLFASA-N 0 0 264.350 1.117 40 30 CDEBRN CCN(CC)c1c(N)cc(C#N)n1C[C@H]1CCCO1 ZINC000225864056 361406636 /nfs/dbraw/zinc/40/66/36/361406636.db2.gz LFOMLCHSWDHZNP-GFCCVEGCSA-N 0 0 262.357 1.967 40 30 CDEBRN CCOC(=O)C(C)=NNc1cccc([N+](=O)[O-])c1 ZINC000017004714 361424327 /nfs/dbraw/zinc/42/43/27/361424327.db2.gz SXBCOJHYBVQZQX-XYOKQWHBSA-N 0 0 251.242 1.946 40 30 CDEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)n1C ZINC000409349755 364047441 /nfs/dbraw/zinc/04/74/41/364047441.db2.gz UPXDBFTUKARCLX-UHFFFAOYSA-N 0 0 296.330 1.940 40 30 CDEBRN Cn1cccc1[C@H](O)CCNC(=O)c1cccc(C#N)c1 ZINC000217932278 189713070 /nfs/dbraw/zinc/71/30/70/189713070.db2.gz AQGWUVBGYVXQKL-OAHLLOKOSA-N 0 0 283.331 1.750 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)C1(C#N)C#N ZINC000218316983 365462884 /nfs/dbraw/zinc/46/28/84/365462884.db2.gz DMSOOTCJXPLFTR-GHMZBOCLSA-N 0 0 280.736 1.884 40 30 CDEBRN C=C[C@H](O)C#CC#C[C@H](O)[C@@H](O)/C=C/CCCCCC ZINC000257455108 367254241 /nfs/dbraw/zinc/25/42/41/367254241.db2.gz JKOCBLSUHOIHCL-NJAOAXOHSA-N 0 0 276.376 1.789 40 30 biogenic,in-vitro CDEBRN O=C1OCCN1/N=C/C=C\c1ccc([N+](=O)[O-])o1 ZINC000017313394 367314324 /nfs/dbraw/zinc/31/43/24/367314324.db2.gz VVCKHODQOZBLBQ-HLIKZBIASA-N 0 0 251.198 1.639 40 30 CDEBRN N#Cc1ccc(OC2CN(C(=O)c3ccncc3)C2)cc1 ZINC000130644419 368086206 /nfs/dbraw/zinc/08/62/06/368086206.db2.gz HTVPXNJZLMUOSF-UHFFFAOYSA-N 0 0 279.299 1.857 40 30 CDEBRN COC(=O)[C@@H]1C[C@@H](S)CN1C(=O)OC(C)(C)C ZINC000095743345 291530783 /nfs/dbraw/zinc/53/07/83/291530783.db2.gz CHOZATQWCASPQA-SFYZADRCSA-N 0 0 261.343 1.467 40 30 CDEBRN COc1ccc(/C=N/[C@H]2C=CS(=O)(=O)C2)cc1 ZINC000005675685 256746573 /nfs/dbraw/zinc/74/65/73/256746573.db2.gz ACFDEFITIRQYTE-ZWSXMNCCSA-N 0 0 251.307 1.425 40 30 CDEBRN CCc1c(C)[nH]c2nnc(NC(=O)C(F)(F)F)n2c1=O ZINC000008716762 390968910 /nfs/dbraw/zinc/96/89/10/390968910.db2.gz FOFNUFVYHZWDSQ-UHFFFAOYSA-N 0 0 289.217 1.851 40 30 CDEBRN CS(=O)(=O)C1(CNC(=O)[C@H]2CCC(=O)N2)CCCC1 ZINC000329214816 533314052 /nfs/dbraw/zinc/31/40/52/533314052.db2.gz LSOUMCRGJOEGDW-SECBINFHSA-N 0 0 288.369 1.419 40 30 CDEBRN COc1cc(OC)c(/C=N/NC(N)=S)cc1Cl ZINC000033770214 392706210 /nfs/dbraw/zinc/70/62/10/392706210.db2.gz PJXOAWDODCOJKP-WLRTZDKTSA-N 0 0 273.745 1.524 40 30 CDEBRN CCOC[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000252516772 392798171 /nfs/dbraw/zinc/79/81/71/392798171.db2.gz WVEDPEDNPMUKOU-BFHYXJOUSA-N 0 0 279.361 1.743 40 30 CDEBRN CC(=CC(=O)Nc1cc(C)ccc1C)N=NC(N)N ZINC000006486887 170205501 /nfs/dbraw/zinc/20/55/01/170205501.db2.gz CNQQZBKDZPRCDL-LICLKQGHSA-N 0 0 261.329 1.281 40 30 CDEBRN NC(=S)N/N=C\C(=O)c1ccc(Br)cc1 ZINC000008649490 170344013 /nfs/dbraw/zinc/34/40/13/170344013.db2.gz LCVKZOUFPQUATN-XGICHPGQSA-N 0 0 286.154 1.451 40 30 CDEBRN C=CCOC(=O)c1cnc2nc(SCC#N)nn2c1C ZINC000009926681 170391006 /nfs/dbraw/zinc/39/10/06/170391006.db2.gz AJOCQIHCANXAIA-UHFFFAOYSA-N 0 0 289.320 1.391 40 30 CDEBRN C=CCOc1ccc(/C=N\NC(N)=S)cc1OC ZINC000035191419 172044411 /nfs/dbraw/zinc/04/44/11/172044411.db2.gz JICORDGDTMYCQG-ZSOIEALJSA-N 0 0 265.338 1.427 40 30 CDEBRN CCN(CC(=O)NCCC#N)Cc1cccs1 ZINC000044889314 175272421 /nfs/dbraw/zinc/27/24/21/175272421.db2.gz QIVWQVMJAVWNKJ-UHFFFAOYSA-N 0 0 251.355 1.600 40 30 CDEBRN CN(CC#N)S(=O)(=O)c1ccccc1C(F)(F)F ZINC000045049615 175297596 /nfs/dbraw/zinc/29/75/96/175297596.db2.gz JWBHEGGSYJEIJM-UHFFFAOYSA-N 0 0 278.255 1.849 40 30 CDEBRN C=CC/N=C1\NN=C(c2cc(C(N)=O)oc2C)CS1 ZINC000072996524 260164740 /nfs/dbraw/zinc/16/47/40/260164740.db2.gz LPCMLXGASRSROF-UHFFFAOYSA-N 0 0 278.337 1.269 40 30 CDEBRN CC[C@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003167740 288050143 /nfs/dbraw/zinc/05/01/43/288050143.db2.gz GKISVBNAVMBNKO-DZGCQCFKSA-N 0 0 261.321 1.242 40 30 CDEBRN COC(=O)CCCC(=O)N(C)c1cccc(C#N)c1 ZINC000159192001 323213191 /nfs/dbraw/zinc/21/31/91/323213191.db2.gz XYAYCQRNUWFGRR-UHFFFAOYSA-N 0 0 260.293 1.864 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)COC ZINC000218021666 333125901 /nfs/dbraw/zinc/12/59/01/333125901.db2.gz MIIJULDGEAZMMF-MJBXVCDLSA-N 0 0 279.361 1.743 40 30 CDEBRN C/C(=N/NC(N)=S)C(=O)Nc1ccc(Cl)cc1 ZINC000068572189 518450262 /nfs/dbraw/zinc/45/02/62/518450262.db2.gz YDNWOYPUBLPLSF-NSIKDUERSA-N 0 0 270.745 1.488 40 30 CDEBRN O=C1CCCC(=O)C1=NNc1cccc([N+](=O)[O-])c1 ZINC000109715433 1158782215 /nfs/dbraw/zinc/78/22/15/1158782215.db2.gz WWSHEWXCBHHDQF-UHFFFAOYSA-N 0 0 261.237 1.685 40 30 CDEBRN CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@H]2C=C[C@@H](O)C(C)(C)C(=O)O1 ZINC001772591329 1159181576 /nfs/dbraw/zinc/18/15/76/1159181576.db2.gz SVEGOFXIARNYNN-ZUWCUPBKSA-N 0 0 298.379 1.564 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)NC(=O)C(C)(C)O2 ZINC000046089310 539038300 /nfs/dbraw/zinc/03/83/00/539038300.db2.gz VKWHDIAGVSNCNP-UHFFFAOYSA-N 0 0 296.348 1.260 40 30 CDEBRN Cn1cc([C@@]2(C)CN(c3ccc(C#N)nc3)CCO2)cn1 ZINC000153300280 136395005 /nfs/dbraw/zinc/39/50/05/136395005.db2.gz HQOHATXOKMOJDB-OAHLLOKOSA-N 0 0 283.335 1.439 40 30 CDEBRN CCO/C=N/n1c(CC)nnc(C(C)(C)C)c1=O ZINC000255189279 345256881 /nfs/dbraw/zinc/25/68/81/345256881.db2.gz OVUQKQYYUSGHIE-MDWZMJQESA-N 0 0 252.318 1.326 40 30 CDEBRN N#Cc1cc(N)ccc1N1CCN(C(=O)c2ccco2)CC1 ZINC000020135197 136581390 /nfs/dbraw/zinc/58/13/90/136581390.db2.gz DZRQRBBNZKWXRL-UHFFFAOYSA-N 0 0 296.330 1.696 40 30 CDEBRN Cc1cc(C)n(CC(=O)Nc2nccs2)c(=O)c1C#N ZINC000212941841 347142382 /nfs/dbraw/zinc/14/23/82/347142382.db2.gz BLEFKEMAVHBNSS-UHFFFAOYSA-N 0 0 288.332 1.432 40 30 CDEBRN CCN1CC(OS(=O)(=O)c2ccc(C)cc2)C1 ZINC000091304096 180131471 /nfs/dbraw/zinc/13/14/71/180131471.db2.gz ATXPACUNIFAEBF-UHFFFAOYSA-N 0 0 255.339 1.404 40 30 CDEBRN N#CC1=C(N)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000004945498 363263356 /nfs/dbraw/zinc/26/33/56/363263356.db2.gz MEQXLKOKQIDFIW-IUCAKERBSA-N 0 0 298.281 1.166 40 30 CDEBRN C=C(C)COCCNS(=O)(=O)c1ccc(N)cc1 ZINC000169015526 188654143 /nfs/dbraw/zinc/65/41/43/188654143.db2.gz VTVJFAYTWRCUNH-UHFFFAOYSA-N 0 0 270.354 1.140 40 30 CDEBRN CN1C(=O)[C@@H]2N(c3ccccc3C2(C)C)C(=O)[C@]1(C)S ZINC000005395364 356053553 /nfs/dbraw/zinc/05/35/53/356053553.db2.gz MPGAWQMKAMCWFE-NHYWBVRUSA-N 0 0 290.388 1.797 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000036638849 356373227 /nfs/dbraw/zinc/37/32/27/356373227.db2.gz HRUOLVULQJYCKA-UHFFFAOYSA-N 0 0 276.701 1.713 40 30 CDEBRN O=[N+]([O-])c1cccc(/C=N\NC2=CS(=O)(=O)C=C2)c1 ZINC000031666978 356767375 /nfs/dbraw/zinc/76/73/75/356767375.db2.gz DJZCHZJSHDBQGI-GHXNOFRVSA-N 0 0 279.277 1.302 40 30 in-vitro CDEBRN CCOc1ccccc1C=NNc1nc(C)cc(=O)[nH]1 ZINC000031667474 356768284 /nfs/dbraw/zinc/76/82/84/356768284.db2.gz HVMIVQWDZJMNAM-DHDCSXOGSA-N 0 0 272.308 1.923 40 30 CDEBRN CC(=O)N/C(=N\N=C\c1ccccn1)SC(C)=O ZINC000032937880 356791216 /nfs/dbraw/zinc/79/12/16/356791216.db2.gz IBDTXGZIHIYXSM-NTUHNPAUSA-N 0 0 264.310 1.187 40 30 CDEBRN C=CCOC(=O)[C@H](C)OC(=O)O[C@@H](C)C(=O)OCC=C ZINC000001698706 358577134 /nfs/dbraw/zinc/57/71/34/358577134.db2.gz VFQMNLRSSLAMTM-UWVGGRQHSA-N 0 0 286.280 1.375 40 30 CDEBRN COc1ccc(-c2ccc(C(=O)NO)o2)cc1[N+](=O)[O-] ZINC000226290560 360458367 /nfs/dbraw/zinc/45/83/67/360458367.db2.gz UQQSKTASYNVLDY-UHFFFAOYSA-N 0 0 278.220 1.982 40 30 CDEBRN C=CCO[C@H](C)n1c(C)cc(=O)n([C@H](C)OCC=C)c1=O ZINC000001634926 361467232 /nfs/dbraw/zinc/46/72/32/361467232.db2.gz LIWJALROXHOYQH-OLZOCXBDSA-N 0 0 294.351 1.761 40 30 CDEBRN C=CCO[C@H](C)n1c(C)c(Br)c(=O)[nH]c1=O ZINC000001633324 361467269 /nfs/dbraw/zinc/46/72/69/361467269.db2.gz PKARWJLDVIHUAW-SSDOTTSWSA-N 0 0 289.129 1.329 40 30 CDEBRN CCOc1cc(/C=N/n2cnnc2)ccc1OC(C)=O ZINC000000310213 361665330 /nfs/dbraw/zinc/66/53/30/361665330.db2.gz CQHVDIFTFUOLJS-FRKPEAEDSA-N 0 0 274.280 1.484 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@@H](C)C[C@@H](O)[C@@H]12 ZINC000100064975 364106417 /nfs/dbraw/zinc/10/64/17/364106417.db2.gz VNVJJYZZBJKJFF-JPQQYXRWSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN C[C@]1(N2CCCCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N\O ZINC000100633959 364239278 /nfs/dbraw/zinc/23/92/78/364239278.db2.gz DPWDKYYZDRKCND-YICFRCMRSA-N 0 0 281.356 1.289 40 30 CDEBRN CC(C)(C)OC(=O)N[C@H]1C[C@H](OS(C)(=O)=O)C1 ZINC000306940937 364417147 /nfs/dbraw/zinc/41/71/47/364417147.db2.gz QGILWUJAWZMBPJ-ZKCHVHJHSA-N 0 0 265.331 1.018 40 30 CDEBRN CC(C)(C)OC(=O)N1CCC[C@H](OC[C@H]2CO2)C1 ZINC000036473667 364638696 /nfs/dbraw/zinc/63/86/96/364638696.db2.gz YMJFIHFOWRJTCX-QWRGUYRKSA-N 0 0 257.330 1.801 40 30 CDEBRN C=C[C@H](O)C#CC#C[C@H](O)[C@H](O)/C=C/CCCCCC ZINC000257455107 367253921 /nfs/dbraw/zinc/25/39/21/367253921.db2.gz JKOCBLSUHOIHCL-NERLANLHSA-N 0 0 276.376 1.789 40 30 biogenic,in-vitro CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218345368 367261600 /nfs/dbraw/zinc/26/16/00/367261600.db2.gz DQSOMZVKKZDCSQ-GHMZBOCLSA-N 0 0 264.281 1.370 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(F)cc1 ZINC000218651531 375868069 /nfs/dbraw/zinc/86/80/69/375868069.db2.gz YBBDUTHAQPKKSK-SDDRHHMPSA-N 0 0 256.298 1.541 40 30 CDEBRN C=CCO[C@H]1CO[C@]2(C1)CCCN(C(=O)c1ccno1)C2 ZINC000096223584 378389555 /nfs/dbraw/zinc/38/95/55/378389555.db2.gz NVBRCDUZUJDOIM-DOMZBBRYSA-N 0 0 292.335 1.641 40 30 CDEBRN COc1cc(/C=N/NC(N)=S)cc(Cl)c1O ZINC000013746977 391191607 /nfs/dbraw/zinc/19/16/07/391191607.db2.gz NHFBSIDWJCNWCB-UUILKARUSA-N 0 0 259.718 1.221 40 30 CDEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CCN(C)C2)cc1 ZINC000059235005 392016943 /nfs/dbraw/zinc/01/69/43/392016943.db2.gz AVLKYCMLUHXGOX-LLVKDONJSA-N 0 0 255.339 1.404 40 30 CDEBRN CCNC(=S)N/N=C\c1cc2c(cc1[N+](=O)[O-])OCO2 ZINC000035253572 392706413 /nfs/dbraw/zinc/70/64/13/392706413.db2.gz FIDWIMUMVXMZNA-ACAGNQJTSA-N 0 0 296.308 1.141 40 30 CDEBRN COc1cc2c(cc1OC)C1=C(CCC2)C(=O)C(=O)O1 ZINC000001594165 286257773 /nfs/dbraw/zinc/25/77/73/286257773.db2.gz JUQAGZSCQQOEFI-UHFFFAOYSA-N 0 0 274.272 1.877 40 30 CDEBRN C=CCN1C(=O)[C@@H]2CN(C(=O)CC(C)(C)C)CCN2C1=O ZINC000005434091 170098978 /nfs/dbraw/zinc/09/89/78/170098978.db2.gz WYMBSRPNJBJTLR-NSHDSACASA-N 0 0 293.367 1.084 40 30 biogenic,in-vitro CDEBRN N#Cc1c(-c2ccccc2)nn2c1[nH]c(=O)cc2O ZINC000016491832 170699849 /nfs/dbraw/zinc/69/98/49/170699849.db2.gz IHPYXTUCRZAKBR-UHFFFAOYSA-N 0 0 252.233 1.679 40 30 CDEBRN C=CCNC(=O)Nc1ccc([S@@](C)=O)c(F)c1 ZINC000080129775 177613841 /nfs/dbraw/zinc/61/38/41/177613841.db2.gz MBEOETJDWVMHRE-KRWDZBQOSA-N 0 0 256.302 1.871 40 30 CDEBRN CSC[C@@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000299888665 263254938 /nfs/dbraw/zinc/25/49/38/263254938.db2.gz SRQKTCXJCCHINN-QMMMGPOBSA-N 0 0 285.281 1.706 40 30 CDEBRN CCOC(=O)C(C(C)=O)=C1NC(=N)c2ccccc21 ZINC000223813462 276272191 /nfs/dbraw/zinc/27/21/91/276272191.db2.gz RULQGZZCPBZAIM-QXMHVHEDSA-N 0 0 258.277 1.269 40 30 CDEBRN CC1(C)O[C@H]2O[C@H](C=O)[C@H](OCc3ccccc3)[C@H]2O1 ZINC000086864287 327159482 /nfs/dbraw/zinc/15/94/82/327159482.db2.gz HJSVEWIQHDNLMU-XJFOESAGSA-N 0 0 278.304 1.647 40 30 CDEBRN C#CCOc1ccc(/C=N/NC(=S)NCC)cc1 ZINC000006154283 482651291 /nfs/dbraw/zinc/65/12/91/482651291.db2.gz HHIVMWMDQCEENS-XNTDXEJSSA-N 0 0 261.350 1.517 40 30 CDEBRN CCOC(=O)Cn1c(=N)sc2cc3c(cc21)OCCO3 ZINC000061968198 520902269 /nfs/dbraw/zinc/90/22/69/520902269.db2.gz MUXGVZYDWQISNQ-UHFFFAOYSA-O 0 0 295.340 1.105 40 30 CDEBRN C=C1CC[C@H](O)[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@@H]12 ZINC000257612195 1181331076 /nfs/dbraw/zinc/33/10/76/1181331076.db2.gz WSGUEAHXLYQKIH-OBCWZRDOSA-N 0 0 264.321 1.676 40 30 biogenic,in-vitro CDEBRN Cc1cc(C)cc(-n2nc(C#N)c(N3CCOCC3)n2)c1 ZINC000256047066 350908174 /nfs/dbraw/zinc/90/81/74/350908174.db2.gz KBTHUBHUCBQCCK-UHFFFAOYSA-N 0 0 283.335 1.592 40 30 CDEBRN C=CCN(CC=C)C(=O)c1c([N+](=O)[O-])cnn1CC ZINC000002778077 355982490 /nfs/dbraw/zinc/98/24/90/355982490.db2.gz VHTUSVTVJCOOEO-UHFFFAOYSA-N 0 0 264.285 1.625 40 30 CDEBRN CCOC(=O)c1ccc(/N=C/c2cnc(N)nc2N)cc1 ZINC000001703294 355948119 /nfs/dbraw/zinc/94/81/19/355948119.db2.gz LPRPVWGPCMQLIJ-REZTVBANSA-N 0 0 285.307 1.568 40 30 CDEBRN Cc1cc(=O)[nH]c(NN[C@@H](C#N)c2ccc(N(C)C)cc2)n1 ZINC000016958269 356449548 /nfs/dbraw/zinc/44/95/48/356449548.db2.gz QAYYSXWQFPEBMD-ZDUSSCGKSA-N 0 0 298.350 1.326 40 30 CDEBRN C[C@H]1CCC2(OCCO2)[C@@]2(C)C[C@@H](O)C(=O)C=C12 ZINC000017193876 356457009 /nfs/dbraw/zinc/45/70/09/356457009.db2.gz DWUNNTIVEWUSSB-BIMULSAOSA-N 0 0 252.310 1.426 40 30 CDEBRN O=[N+]([O-])c1ccc(N=NCc2ccc(O)cc2O)nc1 ZINC000016385598 356438020 /nfs/dbraw/zinc/43/80/20/356438020.db2.gz VMBSMRLYXJOQEZ-NSIKDUERSA-N 0 0 274.236 1.847 40 30 CDEBRN CN1CCN(C(=O)/C=C\C(=O)c2ccccc2)CC1 ZINC000031961606 356772432 /nfs/dbraw/zinc/77/24/32/356772432.db2.gz PMCKEXXXACICST-FPLPWBNLSA-N 0 0 258.321 1.200 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C#N ZINC000218142913 359043468 /nfs/dbraw/zinc/04/34/68/359043468.db2.gz FSQXCUXYKLTCKP-ICCXJUOJSA-N 0 0 279.317 1.456 40 30 CDEBRN N=C(Nc1ccccn1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225235254 359564090 /nfs/dbraw/zinc/56/40/90/359564090.db2.gz WSMJWWZIGRSVJO-UHFFFAOYSA-N 0 0 258.241 1.443 40 30 CDEBRN Cc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@H]1C ZINC000225858836 359624563 /nfs/dbraw/zinc/62/45/63/359624563.db2.gz JAKJKMFZEOGNIG-SNVBAGLBSA-N 0 0 260.341 1.651 40 30 CDEBRN CCCc1c(N)cc(C#N)n1CC(=O)N1CCCC1 ZINC000225857770 360577774 /nfs/dbraw/zinc/57/77/74/360577774.db2.gz FUTBCTJORAMRSX-UHFFFAOYSA-N 0 0 260.341 1.517 40 30 CDEBRN C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cc(F)cc(F)c1 ZINC000132144848 361198959 /nfs/dbraw/zinc/19/89/59/361198959.db2.gz YIUHBQCKIDNPAW-QMMMGPOBSA-N 0 0 281.262 1.664 40 30 CDEBRN Nc1nc2no[nH]c-2nc1=NN=Cc1ccccc1 ZINC000005515292 283693792 /nfs/dbraw/zinc/69/37/92/283693792.db2.gz NQFSYWBCGQPVQZ-AWNIVKPZSA-N 0 0 255.241 1.041 40 30 CDEBRN COC(=O)C(O)=CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000100273946 364058623 /nfs/dbraw/zinc/05/86/23/364058623.db2.gz NCGPYGZQDNIHJP-RMKNXTFCSA-N 0 0 251.194 1.236 40 30 CDEBRN O=C(NCC#CCN1CCOCC1)Nc1ccccc1 ZINC000075164895 367957776 /nfs/dbraw/zinc/95/77/76/367957776.db2.gz UGGMOMYTFPWTDK-UHFFFAOYSA-N 0 0 273.336 1.144 40 30 CDEBRN COCCn1nc(Cc2cccc(C)c2)c(C#N)c1N ZINC000225837856 189765601 /nfs/dbraw/zinc/76/56/01/189765601.db2.gz JAGQWXXXWYEPGE-UHFFFAOYSA-N 0 0 270.336 1.883 40 30 CDEBRN COC(CN1CCc2c(C#N)c(N)sc2C1)OC ZINC000225451220 374427939 /nfs/dbraw/zinc/42/79/39/374427939.db2.gz YDHZNYAHCSLRGA-UHFFFAOYSA-N 0 0 267.354 1.179 40 30 CDEBRN O=C1C=CC(=NOS(=O)(=O)c2ccc(F)cc2)C=C1 ZINC000003106728 375542099 /nfs/dbraw/zinc/54/20/99/375542099.db2.gz NKQBBOHHVBBZRF-UHFFFAOYSA-N 0 0 281.264 1.582 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1cccc(F)c1 ZINC000218654573 375871555 /nfs/dbraw/zinc/87/15/55/375871555.db2.gz OIYBGDGTVSIQFH-SRVKXCTJSA-N 0 0 256.298 1.541 40 30 CDEBRN C[C@H](/C(=N/[O-])c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096524480 390538774 /nfs/dbraw/zinc/53/87/74/390538774.db2.gz ZNGSZSQMEQQMEE-MHESWEFBSA-N 0 0 272.282 1.206 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225651126 393196694 /nfs/dbraw/zinc/19/66/94/393196694.db2.gz ZYYLIJAKLBWQIW-QJPTWQEYSA-N 0 0 285.752 1.353 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O ZINC000225635824 393196799 /nfs/dbraw/zinc/19/67/99/393196799.db2.gz IAEBYKKIMNFTHD-BFHYXJOUSA-N 0 0 293.344 1.305 40 30 CDEBRN C=CCOC(=O)c1cc(N)ccc1N1CCOCC1 ZINC000142162229 135085921 /nfs/dbraw/zinc/08/59/21/135085921.db2.gz STRICGZLGIDEGV-UHFFFAOYSA-N 0 0 262.309 1.448 40 30 CDEBRN COCC/C(COC)=N\N=C(\CCOC)COC ZINC000004962481 170045498 /nfs/dbraw/zinc/04/54/98/170045498.db2.gz XCWCLBRSXCSTQM-HEEUSZRZSA-N 0 0 260.334 1.149 40 30 CDEBRN C=CCCNC(=S)NC(=O)c1ccccc1[N+](=O)[O-] ZINC000005494978 170104352 /nfs/dbraw/zinc/10/43/52/170104352.db2.gz AOJDXDBHIWVRIH-UHFFFAOYSA-N 0 0 279.321 1.775 40 30 CDEBRN CNC(=S)N/N=C/c1ccccc1OC(F)F ZINC000006578982 170215395 /nfs/dbraw/zinc/21/53/95/170215395.db2.gz SMABBAIWVYHNAI-MKMNVTDBSA-N 0 0 259.281 1.716 40 30 CDEBRN C[C@@H]1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000009189476 170365780 /nfs/dbraw/zinc/36/57/80/170365780.db2.gz VZZLYQBNZLZKQA-WSPCNJHZSA-N 0 0 278.293 1.536 40 30 CDEBRN C=CCNC(=O)C1CCN(C(=O)c2ccc(F)cc2)CC1 ZINC000027635966 171525365 /nfs/dbraw/zinc/52/53/65/171525365.db2.gz CMQACQVUHQMEKU-UHFFFAOYSA-N 0 0 290.338 1.980 40 30 CDEBRN C=CCN(CCO)c1ncc(Br)cn1 ZINC000078428840 177340775 /nfs/dbraw/zinc/34/07/75/177340775.db2.gz CTKCDEXKSFTRCS-UHFFFAOYSA-N 0 0 258.119 1.224 40 30 CDEBRN C#CCNC(=O)NCCOc1ccc(F)c(F)c1 ZINC000078604435 177359357 /nfs/dbraw/zinc/35/93/57/177359357.db2.gz IBLQNUCBCGRJSG-UHFFFAOYSA-N 0 0 254.236 1.276 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccoc1 ZINC000096057828 276905911 /nfs/dbraw/zinc/90/59/11/276905911.db2.gz WJENJYYCQBTZAE-BFHYXJOUSA-N 0 0 277.320 1.854 40 30 CDEBRN O=C1CSC(=O)C1=CNN=c1[nH]c2ccccc2o1 ZINC000104308679 280267973 /nfs/dbraw/zinc/26/79/73/280267973.db2.gz ZCKATBJOCOEHRV-FNORWQNLSA-N 0 0 275.289 1.471 40 30 CDEBRN Cc1nc(C#N)c(C#N)n1Cc1cccc(C(N)=O)c1 ZINC000155258043 323212047 /nfs/dbraw/zinc/21/20/47/323212047.db2.gz HQZFHSLZEWZHOI-UHFFFAOYSA-N 0 0 265.276 1.082 40 30 CDEBRN CCC(=O)NC1=C(Cl)C(=O)C(Cl)=C(Cl)C1=O ZINC000001866109 355953771 /nfs/dbraw/zinc/95/37/71/355953771.db2.gz KIMPWBWFKHGGML-UHFFFAOYSA-N 0 0 282.510 1.804 40 30 CDEBRN N=C1NC(=O)/C(=N\Nc2ccccc2[N+](=O)[O-])S1 ZINC000004293289 356026398 /nfs/dbraw/zinc/02/63/98/356026398.db2.gz VLOCYAOEMOJJSE-MDWZMJQESA-N 0 0 265.254 1.118 40 30 CDEBRN Brc1ccc(C=Nc2nn[nH]n2)cc1 ZINC000006505934 356075894 /nfs/dbraw/zinc/07/58/94/356075894.db2.gz ZFVUGJARPRHUID-BJMVGYQFSA-N 0 0 252.075 1.713 40 30 CDEBRN O=C1OCCN1/N=C\C=C\c1ccc([N+](=O)[O-])o1 ZINC000017313396 356458606 /nfs/dbraw/zinc/45/86/06/356458606.db2.gz VVCKHODQOZBLBQ-FLGRAPKWSA-N 0 0 251.198 1.639 40 30 CDEBRN O=C1[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C(=O)N1N=C1CCCCC1 ZINC000017322323 356458640 /nfs/dbraw/zinc/45/86/40/356458640.db2.gz JCNDJRBSMNGKTD-USZNOCQGSA-N 0 0 260.293 1.245 40 30 CDEBRN CCn1nc(OCc2cccc(OC)c2)c(C#N)c1N ZINC000225830341 359129356 /nfs/dbraw/zinc/12/93/56/359129356.db2.gz KFXWFMUJMNSKRY-UHFFFAOYSA-N 0 0 272.308 1.944 40 30 CDEBRN N#C[C@@H](C(=O)N1CCCCC1)c1cc(Cl)ncn1 ZINC000225828838 359620532 /nfs/dbraw/zinc/62/05/32/359620532.db2.gz CNABEZXOJRXHJL-SECBINFHSA-N 0 0 264.716 1.750 40 30 CDEBRN C=CCNC(=S)Nc1nc(C)cc(N2CCCC2)n1 ZINC000225925635 360632184 /nfs/dbraw/zinc/63/21/84/360632184.db2.gz YIFOLSAPKZONFZ-UHFFFAOYSA-N 0 0 277.397 1.858 40 30 CDEBRN Cn1cccc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409351498 364049182 /nfs/dbraw/zinc/04/91/82/364049182.db2.gz WSEBFEUDKRCWCC-UHFFFAOYSA-N 0 0 268.276 1.323 40 30 CDEBRN C[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000226627600 291435363 /nfs/dbraw/zinc/43/53/63/291435363.db2.gz NPSXBASVMDRWRN-BCUIYNNISA-N 0 0 280.283 1.391 40 30 CDEBRN Cc1ccc(Cc2c(N)cc(C#N)n2CC(N)=O)cc1 ZINC000225857364 189766198 /nfs/dbraw/zinc/76/61/98/189766198.db2.gz LFIHQHNIUQQDQB-UHFFFAOYSA-N 0 0 268.320 1.327 40 30 CDEBRN N#Cc1cc(S(=O)(=O)N2CCCCC2)ccc1N ZINC000223704774 370061269 /nfs/dbraw/zinc/06/12/69/370061269.db2.gz OPISLTLYFJQILD-UHFFFAOYSA-N 0 0 265.338 1.315 40 30 CDEBRN COCCOC[C@H]1CCN(c2ccc(C)c(C#N)n2)C1 ZINC000302609371 373960736 /nfs/dbraw/zinc/96/07/36/373960736.db2.gz DRYZXCFFNIKHAH-ZDUSSCGKSA-N 0 0 275.352 1.751 40 30 CDEBRN C=C(C)CNC(=S)N/N=C1\c2ccccc2N(C)C1=O ZINC000102977111 374161235 /nfs/dbraw/zinc/16/12/35/374161235.db2.gz INBANXPONAVEMP-FOWTUZBSSA-N 0 0 288.376 1.407 40 30 CDEBRN N#Cc1ccc(C(=O)N2CC[C@@H](Oc3cccnn3)C2)cc1 ZINC000225413444 374326040 /nfs/dbraw/zinc/32/60/40/374326040.db2.gz RXDPZNXMHKVDDD-CQSZACIVSA-N 0 0 294.314 1.642 40 30 CDEBRN N#CCN(C1CC1)[C@@H]1CCN(CC(F)(F)F)C1=O ZINC000078921946 374740549 /nfs/dbraw/zinc/74/05/49/374740549.db2.gz USPGDRVRYLWSJK-SECBINFHSA-N 0 0 261.247 1.138 40 30 CDEBRN C=C[C@@H](C)NC(=O)c1cc(N2CCOCC2)ccn1 ZINC000131752454 375336832 /nfs/dbraw/zinc/33/68/32/375336832.db2.gz UQGGJUJCAIKOJD-LLVKDONJSA-N 0 0 261.325 1.223 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218356308 375819537 /nfs/dbraw/zinc/81/95/37/375819537.db2.gz OSFJCHDPAGYDAK-NWDGAFQWSA-N 0 0 278.308 1.760 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O ZINC000218421499 375831697 /nfs/dbraw/zinc/83/16/97/375831697.db2.gz YCMZQHZMGAQGRY-SRVKXCTJSA-N 0 0 283.736 1.559 40 30 CDEBRN C(=N/N1CCN(/N=C/c2ccccn2)CC1)\c1ccccn1 ZINC000006886251 170253199 /nfs/dbraw/zinc/25/31/99/170253199.db2.gz FHRSOGVOUPLDQA-IWGRKNQJSA-N 0 0 294.362 1.462 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(OCCC)cc1 ZINC000009232174 170367663 /nfs/dbraw/zinc/36/76/63/170367663.db2.gz NPCSPUDLMZJRPM-UHFFFAOYSA-N 0 0 262.309 1.716 40 30 CDEBRN C=CCOC(=O)c1cnc2nc(-c3cccnc3)nn2c1C ZINC000009926684 170390851 /nfs/dbraw/zinc/39/08/51/170390851.db2.gz AUMVNRIPSFIPIL-UHFFFAOYSA-N 0 0 295.302 1.838 40 30 CDEBRN NC(=S)NNC=C(C=Nc1ccccc1)[N+](=O)[O-] ZINC000017215059 170730299 /nfs/dbraw/zinc/73/02/99/170730299.db2.gz XZBKKILPLFPMQU-ZWFIOTKDSA-N 0 0 265.298 1.447 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]1(O)CO ZINC000035454912 172206655 /nfs/dbraw/zinc/20/66/55/172206655.db2.gz YMOQABSTCGJNMC-NEBZKDRISA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN CC1=CC(=O)[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@]1(O)CO ZINC000035454921 172206990 /nfs/dbraw/zinc/20/69/90/172206990.db2.gz MMMVWBXLRFTTSV-LVGORTOPSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN C=CCNC(=O)CN(CC)Cc1ccccc1[N+](=O)[O-] ZINC000040087771 174188235 /nfs/dbraw/zinc/18/82/35/174188235.db2.gz VFQCOJAOHMTGER-UHFFFAOYSA-N 0 0 277.324 1.719 40 30 CDEBRN CN1CCN(c2nsc(-c3cccnc3)c2C#N)CC1 ZINC000046087958 175392472 /nfs/dbraw/zinc/39/24/72/175392472.db2.gz RPZOKRUPUXPVOK-UHFFFAOYSA-N 0 0 285.376 1.829 40 30 CDEBRN N#Cc1cnc(NC[C@H]2CCN(CC(F)(F)F)C2)cn1 ZINC000071177806 176055709 /nfs/dbraw/zinc/05/57/09/176055709.db2.gz XWQXPETYYYZHJL-SECBINFHSA-N 0 0 285.273 1.644 40 30 CDEBRN CNC(=O)[C@@H](C#N)C(=O)C[C@H](C)c1ccccc1OC ZINC000078411081 177339600 /nfs/dbraw/zinc/33/96/00/177339600.db2.gz KRBRDHHQWUYVAG-JQWIXIFHSA-N 0 0 274.320 1.644 40 30 CDEBRN Cn1nncc1CN1CCN([C@H](C#N)c2ccccc2)CC1 ZINC000155253999 260762684 /nfs/dbraw/zinc/76/26/84/260762684.db2.gz IXWZHMRJFMCYSJ-MRXNPFEDSA-N 0 0 296.378 1.198 40 30 CDEBRN C[C@H]1C=CN(N(C)C)C2=C1C(=O)c1cnccc1C2=O ZINC000005823108 278321087 /nfs/dbraw/zinc/32/10/87/278321087.db2.gz PCSMOWAHBVADCZ-VIFPVBQESA-N 0 0 269.304 1.657 40 30 CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C@H]1CCC(C)C ZINC000005053051 293579702 /nfs/dbraw/zinc/57/97/02/293579702.db2.gz HEUGEMJVVOMBIB-ZVDSWSACSA-N 0 0 298.379 1.458 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)C=O ZINC000218497272 333132684 /nfs/dbraw/zinc/13/26/84/333132684.db2.gz XYWTZZLAQQOJSK-TUAOUCFPSA-N 0 0 267.281 1.045 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C=O ZINC000218537427 333133112 /nfs/dbraw/zinc/13/31/12/333133112.db2.gz ZZGZMIFEYNRRPL-XQQFMLRXSA-N 0 0 281.308 1.435 40 30 CDEBRN CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408731773 526395662 /nfs/dbraw/zinc/39/56/62/526395662.db2.gz PQOXISBDKYOKQC-NSHDSACASA-N 0 0 279.252 1.747 40 30 CDEBRN CO[C@H]1CCOC2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000575402911 342451769 /nfs/dbraw/zinc/45/17/69/342451769.db2.gz FIJRTLIHVKWVAU-AWEZNQCLSA-N 0 0 286.331 1.578 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2cccc(O)c2)C(=O)NC1=S ZINC000230587759 347741212 /nfs/dbraw/zinc/74/12/12/347741212.db2.gz GQHGYUNKFOMOGA-DHZHZOJOSA-N 0 0 288.328 1.205 40 30 CDEBRN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1cscn1 ZINC000107198375 186162591 /nfs/dbraw/zinc/16/25/91/186162591.db2.gz KCMSJMWADGYITR-WDEREUQCSA-N 0 0 277.349 1.145 40 30 CDEBRN CCOC(=O)C=C(NNc1ccccc1N)C(=O)OCC ZINC000016682257 356444724 /nfs/dbraw/zinc/44/47/24/356444724.db2.gz CGIIYJFQJOIHQE-SFQUDFHCSA-N 0 0 293.323 1.553 40 30 CDEBRN C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cccs1 ZINC000072238187 356671318 /nfs/dbraw/zinc/67/13/18/356671318.db2.gz VWVAGEALOGMYRR-GXFFZTMASA-N 0 0 278.377 1.960 40 30 CDEBRN C[C@H]1C[C@@H](NN(C)C)C(C#N)(C#N)[C@@H](C)C1(C#N)C#N ZINC000019172507 358035691 /nfs/dbraw/zinc/03/56/91/358035691.db2.gz HNRKSQOOEKHDGT-SDDRHHMPSA-N 0 0 270.340 1.164 40 30 CDEBRN C=C(C)CNC(=S)N/N=C1/c2ccccc2N(C)C1=O ZINC000006566591 358778803 /nfs/dbraw/zinc/77/88/03/358778803.db2.gz INBANXPONAVEMP-VBKFSLOCSA-N 0 0 288.376 1.407 40 30 CDEBRN CCOC(=O)C(=NNc1ccccc1)C(=O)CN=[N+]=[N-] ZINC000104202309 358950857 /nfs/dbraw/zinc/95/08/57/358950857.db2.gz QZBONWQGYPDQCZ-WJDWOHSUSA-N 0 0 275.268 1.897 40 30 CDEBRN COc1cc([N+](=O)[O-])ccc1-c1ccc(C(=O)NO)o1 ZINC000226290050 360458249 /nfs/dbraw/zinc/45/82/49/360458249.db2.gz WHGOWIGBALUDQU-UHFFFAOYSA-N 0 0 278.220 1.982 40 30 CDEBRN CC(=NNc1nc(C)cc(=O)[nH]1)c1ccc(O)cc1 ZINC000026508653 370718297 /nfs/dbraw/zinc/71/82/97/370718297.db2.gz GKRFDFLQFODELS-SXGWCWSVSA-N 0 0 258.281 1.620 40 30 CDEBRN C=CCNC(=O)C(=O)N[C@H](C)c1ccc(OC)cc1 ZINC000006824242 364872920 /nfs/dbraw/zinc/87/29/20/364872920.db2.gz ZPHAUZTWVMCSMZ-SNVBAGLBSA-N 0 0 262.309 1.175 40 30 CDEBRN CN1Cc2cncn2C[C@@H](COc2ccc(C#N)cn2)C1 ZINC000096206794 375062543 /nfs/dbraw/zinc/06/25/43/375062543.db2.gz FWCKGFRAXBCFNG-ZDUSSCGKSA-N 0 0 283.335 1.290 40 30 CDEBRN CCN(CC)C(=O)[C@H](C)O/N=C/c1ccccc1O ZINC000003267947 375614208 /nfs/dbraw/zinc/61/42/08/375614208.db2.gz DMWWTIBNNAPMPN-KBVGCWLLSA-N 0 0 264.325 2.000 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 ZINC000218438095 375835227 /nfs/dbraw/zinc/83/52/27/375835227.db2.gz QQFSZSFNKUUEIF-MGPQQGTHSA-N 0 0 278.377 1.371 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000242495966 256698425 /nfs/dbraw/zinc/69/84/25/256698425.db2.gz GVRNVDHOBMXLIR-IJLUTSLNSA-N 0 0 283.736 1.559 40 30 CDEBRN C[C@H]1CN(c2ccccc2)C[C@H](C)OS(=O)O1 ZINC000001582132 390139860 /nfs/dbraw/zinc/13/98/60/390139860.db2.gz DKUVKCAZLWMKLQ-QWRGUYRKSA-N 0 0 255.339 1.896 40 30 CDEBRN C=CCN1C(=O)C[C@H]2[C@@H]1CCN2Cc1csc(C)n1 ZINC000096245852 390984497 /nfs/dbraw/zinc/98/44/97/390984497.db2.gz VGAYUIJMRGYYBB-STQMWFEESA-N 0 0 277.393 1.813 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 ZINC000005086525 170065285 /nfs/dbraw/zinc/06/52/85/170065285.db2.gz TVKYSIIBPQZNFW-WESMLRFZSA-N 0 0 266.337 1.572 40 30 CDEBRN CCOC(=O)C(C(=O)OCC)c1ccc(C#N)c(C#N)c1 ZINC000005457469 170101112 /nfs/dbraw/zinc/10/11/12/170101112.db2.gz KLUASUODBLHXPR-UHFFFAOYSA-N 0 0 286.287 1.640 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)[C@@]3(O)CCC(=O)[C@]3(C)C[C@@H]12 ZINC000005520634 170107572 /nfs/dbraw/zinc/10/75/72/170107572.db2.gz JPWMRQZYTCWJHW-ZKOAOSJTSA-N 0 0 264.321 1.614 40 30 CDEBRN CN(CCC#N)S(=O)(=O)NCc1cccc(Cl)c1 ZINC000005719610 170132734 /nfs/dbraw/zinc/13/27/34/170132734.db2.gz YUJXPPXMAQBXBY-UHFFFAOYSA-N 0 0 287.772 1.520 40 30 CDEBRN C#CC1(OC[C@H](O)CN2CCOCC2)CCCCC1 ZINC000012419807 170487159 /nfs/dbraw/zinc/48/71/59/170487159.db2.gz VGTBPGJNRSGULI-CQSZACIVSA-N 0 0 267.369 1.032 40 30 CDEBRN N#CC(=NNC(=N)N)c1cccc(Cl)c1Cl ZINC000021986332 171345194 /nfs/dbraw/zinc/34/51/94/171345194.db2.gz BXDSJOGMJUKSAE-VIZOYTHASA-N 0 0 256.096 1.494 40 30 in-vitro CDEBRN O=C(C=C1N[C@H]2CCCC[C@H]2NC1=O)c1cccs1 ZINC000022115293 171352853 /nfs/dbraw/zinc/35/28/53/171352853.db2.gz WVBJXHAAPPRMLS-FVMLCQCVSA-N 0 0 276.361 1.845 40 30 CDEBRN CC(=O)C(C)=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000038801998 174155497 /nfs/dbraw/zinc/15/54/97/174155497.db2.gz CMMZDRNKABQCMK-IZZDOVSWSA-N 0 0 266.213 1.880 40 30 in-vitro CDEBRN C=CCNC(=O)C(=O)Nc1ccc(OC(C)C)cc1 ZINC000042646728 174832156 /nfs/dbraw/zinc/83/21/56/174832156.db2.gz HBOUKPIAGJQYPI-UHFFFAOYSA-N 0 0 262.309 1.715 40 30 CDEBRN C=CCn1nc(C)c(CCC(=O)N2CCOCC2)c1C ZINC000072242964 176349626 /nfs/dbraw/zinc/34/96/26/176349626.db2.gz SVVDEQAYOZRZPX-UHFFFAOYSA-N 0 0 277.368 1.477 40 30 CDEBRN C#Cc1cccc(NC(=O)C(=O)NCCCCSC)c1 ZINC000077780642 177300434 /nfs/dbraw/zinc/30/04/34/177300434.db2.gz GVSCBICDOJHXTE-UHFFFAOYSA-N 0 0 290.388 1.866 40 30 CDEBRN CC(=O)N1CCC(C(=O)O[C@@H]2CCCC[C@@H]2C#N)CC1 ZINC000078612075 177359976 /nfs/dbraw/zinc/35/99/76/177359976.db2.gz UQFHFNPMECJBKJ-ZIAGYGMSSA-N 0 0 278.352 1.870 40 30 CDEBRN CC/C=N\NC(=S)N/N=C1\C(=O)Nc2ccccc21 ZINC000005727625 276095294 /nfs/dbraw/zinc/09/52/94/276095294.db2.gz YPNWFBZEYBTABR-QPEQYQDCSA-N 0 0 275.337 1.203 40 30 CDEBRN CS(=O)(=O)O[C@H]1CCCS(=O)(=O)c2ccccc21 ZINC000002041722 295542274 /nfs/dbraw/zinc/54/22/74/295542274.db2.gz RSHJEASWIFOCOQ-JTQLQIEISA-N 0 0 290.362 1.271 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@]1(O)CO ZINC000253390469 520852288 /nfs/dbraw/zinc/85/22/88/520852288.db2.gz MMMVWBXLRFTTSV-MMMKDXCPSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN C/C(=N/N(C)/C=N/S(C)(=O)=O)c1ccccc1 ZINC000104226830 527536928 /nfs/dbraw/zinc/53/69/28/527536928.db2.gz CXYKQYVGYVLDLP-FMYPVGJQSA-N 0 0 253.327 1.330 40 30 CDEBRN COCc1cc(C)nc(Sc2nnc(C)n2N)c1C#N ZINC000408998100 230411481 /nfs/dbraw/zinc/41/14/81/230411481.db2.gz KBQRAJAXVDIIQH-UHFFFAOYSA-N 0 0 290.352 1.173 40 30 CDEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)N(C)C)C2 ZINC000096039707 185069481 /nfs/dbraw/zinc/06/94/81/185069481.db2.gz ZVKCFHUTQZIGER-DZGCQCFKSA-N 0 0 282.384 1.742 40 30 CDEBRN Cc1cc(C)n(CC(=O)N2CCC(C)CC2)c(=O)c1C#N ZINC000212941757 342209545 /nfs/dbraw/zinc/20/95/45/342209545.db2.gz GSPGWYAXQYVPGN-UHFFFAOYSA-N 0 0 287.363 1.595 40 30 CDEBRN COC(=O)[C@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000255187813 345257335 /nfs/dbraw/zinc/25/73/35/345257335.db2.gz GXDGULGYWUATKM-FZMZJTMJSA-N 0 0 296.242 1.409 40 30 CDEBRN CS/C(Cl)=N/C(=O)C(=O)/N=C(\Cl)SC ZINC000104215146 185933546 /nfs/dbraw/zinc/93/35/46/185933546.db2.gz YLCIFVGKSQWKAQ-NXZHAISVSA-N 0 0 273.166 1.955 40 30 CDEBRN N#CC1(C#N)[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C(N)=O ZINC000001643314 283042021 /nfs/dbraw/zinc/04/20/21/283042021.db2.gz UVWTVGYLRXETGV-GXFFZTMASA-N 0 0 270.679 1.466 40 30 CDEBRN Cc1cc(N(CCC#N)S(C)(=O)=O)ccc1C=O ZINC000001625369 355942831 /nfs/dbraw/zinc/94/28/31/355942831.db2.gz UBQMUNBMQLEESX-UHFFFAOYSA-N 0 0 266.322 1.487 40 30 CDEBRN N/C(CC(=O)Nc1ccc(Br)cc1)=N\O ZINC000036923118 356280993 /nfs/dbraw/zinc/28/09/93/356280993.db2.gz RMXDXQSKTSQMKB-UHFFFAOYSA-N 0 0 272.102 1.524 40 30 CDEBRN CC(=O)C(=CNC(=[NH2+])[S-])C(=O)Nc1ccc(Cl)cc1 ZINC000016958475 356449238 /nfs/dbraw/zinc/44/92/38/356449238.db2.gz ZOKOQDLENFWUKM-POHAHGRESA-N 0 0 297.767 1.996 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@@]13CC[C@@](C)(O)[C@@H]23 ZINC000299817555 357172285 /nfs/dbraw/zinc/17/22/85/357172285.db2.gz IFWNFKWDSMXFLK-ISRNLREGSA-N 0 0 264.321 1.567 40 30 biogenic,in-vitro CDEBRN C=CCNC(=S)/N=C1\N=[S@](C)(=O)c2ccccc21 ZINC000104201678 358951079 /nfs/dbraw/zinc/95/10/79/358951079.db2.gz OQWPFXGJDASRLW-DEQJRXDXSA-N 0 0 279.390 1.964 40 30 CDEBRN COc1cc(/C=N/O)ccc1OCC(=O)NC1CC1 ZINC000226364157 360697863 /nfs/dbraw/zinc/69/78/63/360697863.db2.gz FMBMXOIHNOEOBN-VGOFMYFVSA-N 0 0 264.281 1.161 40 30 CDEBRN C=CCCC1(CCC(C)C)C(=O)NC(=O)NC1=O ZINC000001710404 361474843 /nfs/dbraw/zinc/47/48/43/361474843.db2.gz MSBSQMGWGIDLET-UHFFFAOYSA-N 0 0 252.314 1.741 40 30 CDEBRN COc1ccc(NC(=O)C(C)(C)C#N)cc1C(=O)N(C)C ZINC000225959097 189768214 /nfs/dbraw/zinc/76/82/14/189768214.db2.gz OIEBPFVDWMZDAW-UHFFFAOYSA-N 0 0 289.335 1.885 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C=O ZINC000218491584 372884643 /nfs/dbraw/zinc/88/46/43/372884643.db2.gz XYLQBQBCBZLWGN-WOPDTQHZSA-N 0 0 267.281 1.045 40 30 CDEBRN CCOC(=O)[C@@H](Cc1ccc(C#N)cc1)NC(C)=O ZINC000019721220 374777629 /nfs/dbraw/zinc/77/76/29/374777629.db2.gz OJBIOMVPDOMSEV-CYBMUJFWSA-N 0 0 260.293 1.169 40 30 CDEBRN COC(=O)[C@@H]1C[C@@H]1C(=O)N[C@]1(C#N)CCC[C@@H](C)C1 ZINC000230084545 375499810 /nfs/dbraw/zinc/49/98/10/375499810.db2.gz ZPOVTACKNBFZPJ-FBKDDSFISA-N 0 0 264.325 1.384 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H]1C=O ZINC000218090887 375788244 /nfs/dbraw/zinc/78/82/44/375788244.db2.gz CWCPONGNOLOZNW-AGIUHOORSA-N 0 0 268.334 1.411 40 30 CDEBRN C=CCNC(=O)Nc1ccc(-c2nnnn2C2CC2)cc1 ZINC000044016780 256870513 /nfs/dbraw/zinc/87/05/13/256870513.db2.gz FLGUEARLARQLJM-UHFFFAOYSA-N 0 0 284.323 1.983 40 30 CDEBRN CNC(=O)CSc1nnc(-c2cccc(C#N)c2)n1C ZINC000001332764 169695316 /nfs/dbraw/zinc/69/53/16/169695316.db2.gz MBJRMLCBNOCWSY-UHFFFAOYSA-N 0 0 287.348 1.192 40 30 CDEBRN CC(C)(C)c1c(C#N)c(N)sc1S(C)(=O)=O ZINC000096532205 390541963 /nfs/dbraw/zinc/54/19/63/390541963.db2.gz ZQKPIJGNHRSZDR-UHFFFAOYSA-N 0 0 258.368 1.903 40 30 CDEBRN Cc1ccc(-c2nc3nc(C)c(C#N)c(N)n3n2)cc1 ZINC000022126663 390576609 /nfs/dbraw/zinc/57/66/09/390576609.db2.gz PKYLCZLUOJIULL-UHFFFAOYSA-N 0 0 264.292 1.862 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O ZINC000225635762 393196713 /nfs/dbraw/zinc/19/67/13/393196713.db2.gz IAEBYKKIMNFTHD-MGPQQGTHSA-N 0 0 293.344 1.305 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225652054 393197024 /nfs/dbraw/zinc/19/70/24/393197024.db2.gz RSPOPSUKMHDNRD-JHJVBQTASA-N 0 0 299.779 1.743 40 30 CDEBRN C=CCSC(=S)N(C)[C@@H]1CCS(=O)(=O)C1 ZINC000003098884 169855245 /nfs/dbraw/zinc/85/52/45/169855245.db2.gz ZWPIDUZXFRPQGB-MRVPVSSYSA-N 0 0 265.425 1.309 40 30 CDEBRN COC(=O)c1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000003529697 169894598 /nfs/dbraw/zinc/89/45/98/169894598.db2.gz ISALZAJMQISURN-AWNIVKPZSA-N 0 0 294.357 1.667 40 30 CDEBRN C=CCNC(=S)NNC(=S)NNc1ccccc1 ZINC000005426507 170098162 /nfs/dbraw/zinc/09/81/62/170098162.db2.gz GFVXEKQENGGFNG-UHFFFAOYSA-N 0 0 281.410 1.043 40 30 CDEBRN C=C(C)Cn1c(CCNC(=O)COC)nc2ccccc21 ZINC000007343640 170278149 /nfs/dbraw/zinc/27/81/49/170278149.db2.gz FEHHLVOIXCCLKW-UHFFFAOYSA-N 0 0 287.363 1.918 40 30 CDEBRN C=CCN(CC=C)S(=O)(=O)c1c(C)nn(CC)c1C ZINC000072239118 176347328 /nfs/dbraw/zinc/34/73/28/176347328.db2.gz FROWGMFMEUEYAO-UHFFFAOYSA-N 0 0 283.397 1.883 40 30 CDEBRN C#CCNC(=O)[C@@H]1CCCN(c2nc3ccccc3n2C)C1 ZINC000072389600 176393812 /nfs/dbraw/zinc/39/38/12/176393812.db2.gz HWOZKYHQVFHQBP-CYBMUJFWSA-N 0 0 296.374 1.539 40 30 CDEBRN CC1=CC(=O)/C(=C\NC(=S)c2ccncc2)C(=O)O1 ZINC000104300849 276178098 /nfs/dbraw/zinc/17/80/98/276178098.db2.gz IFLNANSJNBFBOW-JXMROGBWSA-N 0 0 274.301 1.260 40 30 CDEBRN CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc2c(c1)OCO2 ZINC000000055725 277932330 /nfs/dbraw/zinc/93/23/30/277932330.db2.gz VRYYUJZVEANMOM-ZDUSSCGKSA-N 0 0 290.344 1.797 40 30 CDEBRN Cc1[nH]c(=O)c(C#N)cc1-c1cn2ccccc2n1 ZINC000006025129 280182142 /nfs/dbraw/zinc/18/21/42/280182142.db2.gz HJTWQDUVAJRATN-UHFFFAOYSA-N 0 0 250.261 1.870 40 30 CDEBRN CS(=O)(=O)O[C@@H]1CCCS(=O)(=O)c2ccccc21 ZINC000001699079 295542034 /nfs/dbraw/zinc/54/20/34/295542034.db2.gz RSHJEASWIFOCOQ-SNVBAGLBSA-N 0 0 290.362 1.271 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)C=O ZINC000218019781 333125738 /nfs/dbraw/zinc/12/57/38/333125738.db2.gz HSGZMAKLPZLPIZ-UPJWGTAASA-N 0 0 263.318 1.296 40 30 CDEBRN CCOc1ccc(/C=N/NC(N)=S)c(OCC)c1 ZINC000006844894 482652376 /nfs/dbraw/zinc/65/23/76/482652376.db2.gz BCQMWQCXIJZVTR-RIYZIHGNSA-N 0 0 267.354 1.651 40 30 CDEBRN Cn1cc(CNC(=O)N2CC[C@H](c3cnn(C)c3)C2)cn1 ZINC000329337162 538560965 /nfs/dbraw/zinc/56/09/65/538560965.db2.gz PPYFJICDSBRSSA-LBPRGKRZSA-N 0 0 288.355 1.057 40 30 CDEBRN COC[C@@H]1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(C)C[C@@H](O)[C@H]12 ZINC001534690767 969507333 /nfs/dbraw/zinc/50/73/33/969507333.db2.gz GWOYOLOMLHIMNI-GNIPQWQFSA-N 0 0 296.363 1.439 40 30 CDEBRN Cc1nc2nc(-c3ccccc3)nn2c(N)c1C#N ZINC000022126660 282129826 /nfs/dbraw/zinc/12/98/26/282129826.db2.gz LWDCGALJMNAXCS-UHFFFAOYSA-N 0 0 250.265 1.554 40 30 CDEBRN Cc1ccc(S(=O)(=O)OCCCCCO)cc1 ZINC000034437322 344880050 /nfs/dbraw/zinc/88/00/50/344880050.db2.gz DDTVUXJUYZCSQN-UHFFFAOYSA-N 0 0 258.339 1.863 40 30 CDEBRN S=C(N/N=C/c1ccco1)N/N=C/c1ccco1 ZINC000000566843 355917438 /nfs/dbraw/zinc/91/74/38/355917438.db2.gz BJEBDDGRXOZDGM-INOXDZRUSA-N 0 0 262.294 1.705 40 30 CDEBRN NC(=S)N/N=C(/c1ccccc1)c1ccccn1 ZINC000001727131 355949491 /nfs/dbraw/zinc/94/94/91/355949491.db2.gz DJSSWOPZTQTBBW-VBKFSLOCSA-N 0 0 256.334 1.667 40 30 CDEBRN C[C@]12CCC[C@](CC#N)(C1)N(C(N)=O)C(=O)[C@@H]2C#N ZINC000004705893 356040518 /nfs/dbraw/zinc/04/05/18/356040518.db2.gz ZAZOECSXDVKNGF-XDTLVQLUSA-N 0 0 260.297 1.280 40 30 CDEBRN COC(=O)C(O)=CC(=O)c1cccc([N+](=O)[O-])c1 ZINC000012356959 356294912 /nfs/dbraw/zinc/29/49/12/356294912.db2.gz NCGPYGZQDNIHJP-TWGQIWQCSA-N 0 0 251.194 1.236 40 30 CDEBRN C/C(=C\CN1C(=O)CN(C)C1=O)CC[C@@H]1OC1(C)C ZINC000016998170 356450965 /nfs/dbraw/zinc/45/09/65/356450965.db2.gz RLEONGFJGDLVKD-HUYFXPKMSA-N 0 0 266.341 1.784 40 30 CDEBRN Oc1ccc(O)c(/C=N\N=C/c2cc(O)ccc2O)c1 ZINC000017139644 356454886 /nfs/dbraw/zinc/45/48/86/356454886.db2.gz KBYIKRLTZPHCFU-DUGOVBPYSA-N 0 0 272.260 1.962 40 30 CDEBRN CC1=C(c2ccccc2)OS(=O)(=O)C[C@@H]1N(C)C ZINC000031769465 356769013 /nfs/dbraw/zinc/76/90/13/356769013.db2.gz GWTIZKMKCVCGOF-LBPRGKRZSA-N 0 0 267.350 1.708 40 30 CDEBRN CCOC(=O)[C@H]1CCCN(c2ncc(C#N)cn2)C1 ZINC000096511731 357521147 /nfs/dbraw/zinc/52/11/47/357521147.db2.gz UNZDSWXOOPILBC-NSHDSACASA-N 0 0 260.297 1.128 40 30 CDEBRN CC(C)(C)OC(=O)NCC#Cc1ccncc1[N+](=O)[O-] ZINC000228937741 358102090 /nfs/dbraw/zinc/10/20/90/358102090.db2.gz VNDOTAVZRZIRLY-UHFFFAOYSA-N 0 0 277.280 1.866 40 30 CDEBRN COc1ccc(NC(=O)C2(C#N)CC2)cc1C(N)=O ZINC000225958943 359635879 /nfs/dbraw/zinc/63/58/79/359635879.db2.gz WVAXADJDNVSBDH-UHFFFAOYSA-N 0 0 259.265 1.036 40 30 CDEBRN C=CCNC(=S)Nc1cccc(N(C)S(C)(=O)=O)c1 ZINC000225276881 360569482 /nfs/dbraw/zinc/56/94/82/360569482.db2.gz CNVGAQKLVDAVTF-UHFFFAOYSA-N 0 0 299.421 1.555 40 30 CDEBRN C=CCCC(=O)N1CCC2(CCC(=O)N(C)C2)CC1 ZINC000108531673 361286316 /nfs/dbraw/zinc/28/63/16/361286316.db2.gz VTPUAQVNYXDSIB-UHFFFAOYSA-N 0 0 264.369 1.814 40 30 CDEBRN C=CCN(C(C)=O)c1nc(C)c(Cl)c(OC)n1 ZINC000000182370 361627316 /nfs/dbraw/zinc/62/73/16/361627316.db2.gz HWTHTLWUCCRHHC-UHFFFAOYSA-N 0 0 255.705 1.986 40 30 CDEBRN CCOC(=O)[C@H]1CCCN(c2ccc(N)cc2C#N)C1 ZINC000408712776 374111377 /nfs/dbraw/zinc/11/13/77/374111377.db2.gz PYEXVQIAOFEBOB-NSHDSACASA-N 0 0 273.336 1.920 40 30 CDEBRN C[C@@](C#N)(NC(=O)CSc1ncc[nH]1)C1CC1 ZINC000079004798 374754496 /nfs/dbraw/zinc/75/44/96/374754496.db2.gz BDXNUASULYCHGS-NSHDSACASA-N 0 0 250.327 1.310 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218356167 375819081 /nfs/dbraw/zinc/81/90/81/375819081.db2.gz OSFJCHDPAGYDAK-VXGBXAGGSA-N 0 0 278.308 1.760 40 30 CDEBRN O=C(Cc1csc(NC(=O)c2ccc(F)cc2)n1)NO ZINC000004270244 375947723 /nfs/dbraw/zinc/94/77/23/375947723.db2.gz YMSMQWUIXIWCNR-UHFFFAOYSA-N 0 0 295.295 1.582 40 30 CDEBRN CC(=O)C1C(C)=Nc2ncnn2[C@@H]1c1ccncc1 ZINC000000147748 377938538 /nfs/dbraw/zinc/93/85/38/377938538.db2.gz XNASTONHZQGQSH-GFCCVEGCSA-N 0 0 255.281 1.551 40 30 CDEBRN CCCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000569530 169670236 /nfs/dbraw/zinc/67/02/36/169670236.db2.gz WJXVDYVBMBOHMA-UHFFFAOYSA-N 0 0 276.256 1.628 40 30 CDEBRN C=CCO[C@H]1CO[C@@]2(C1)CCCN(c1nncs1)C2 ZINC000096223597 390983350 /nfs/dbraw/zinc/98/33/50/390983350.db2.gz DPJVOWGTWLLQBS-DGCLKSJQSA-N 0 0 281.381 1.869 40 30 CDEBRN C#CCC(C)(C)OC[C@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000028295244 391728664 /nfs/dbraw/zinc/72/86/64/391728664.db2.gz ULYFPOYSVRWWBS-HZSPNIEDSA-N 0 0 269.385 1.275 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000242722939 391944941 /nfs/dbraw/zinc/94/49/41/391944941.db2.gz XYWTZZLAQQOJSK-QJPTWQEYSA-N 0 0 267.281 1.045 40 30 CDEBRN CC(C)[C@](C)(/N=C/c1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000004293397 169954008 /nfs/dbraw/zinc/95/40/08/169954008.db2.gz KABDQSUXZJMYPZ-LIOBOASVSA-N 0 0 263.297 1.914 40 30 CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@@H]1CCC(C)C ZINC000005053053 170061984 /nfs/dbraw/zinc/06/19/84/170061984.db2.gz HEUGEMJVVOMBIB-OXGONZEZSA-N 0 0 298.379 1.458 40 30 CDEBRN O=C1NN=C(C(F)(F)F)C1=NNc1cccc(F)c1 ZINC000005568818 170114791 /nfs/dbraw/zinc/11/47/91/170114791.db2.gz GTFLRLFBZQJQIH-UHFFFAOYSA-N 0 0 274.177 1.642 40 30 CDEBRN COC(C)(C)CCOS(=O)(=O)c1cccc(N)c1 ZINC000020155352 171038267 /nfs/dbraw/zinc/03/82/67/171038267.db2.gz UKJQUXMPMNQFOC-UHFFFAOYSA-N 0 0 273.354 1.789 40 30 CDEBRN COc1cccc(-c2cnn3c2ncc(C#N)c3N)c1 ZINC000022126343 171354208 /nfs/dbraw/zinc/35/42/08/171354208.db2.gz IMKMOJBMHGLPNG-UHFFFAOYSA-N 0 0 265.276 1.859 40 30 CDEBRN C=CCN1CCCN(C(=O)c2nn(C)cc2Cl)CC1 ZINC000072252462 176349947 /nfs/dbraw/zinc/34/99/47/176349947.db2.gz JLNHZTBFEIJIOW-UHFFFAOYSA-N 0 0 282.775 1.407 40 30 CDEBRN C=CCN1C[C@@H](C(=O)Nc2nc(CC)c(C)s2)CC1=O ZINC000072397989 176395981 /nfs/dbraw/zinc/39/59/81/176395981.db2.gz DSVLSAUWXNMYEE-JTQLQIEISA-N 0 0 293.392 1.987 40 30 CDEBRN CS(=O)(=O)[C@@H]1CCC[C@@H](Nc2nccnc2C#N)C1 ZINC000077235643 177236922 /nfs/dbraw/zinc/23/69/22/177236922.db2.gz VHZLSHNCOGJVTD-NXEZZACHSA-N 0 0 280.353 1.116 40 30 CDEBRN CSC[C@H]1CN(N=Cc2ccc([N+](=O)[O-])o2)C(=O)O1 ZINC000299888664 263255122 /nfs/dbraw/zinc/25/51/22/263255122.db2.gz SRQKTCXJCCHINN-MRVPVSSYSA-N 0 0 285.281 1.706 40 30 CDEBRN C#CC[C@H](C)OC(=O)[C@H]1[C@H]2C[C@@](C)(C[C@H]1C)OC2=O ZINC000049586654 424427862 /nfs/dbraw/zinc/42/78/62/424427862.db2.gz OBVSWDKFQWVQOD-NVGYGPBWSA-N 0 0 264.321 1.919 40 30 biogenic CDEBRN CC[C@H](C)[C@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000005317707 287752273 /nfs/dbraw/zinc/75/22/73/287752273.db2.gz VZRIGTXURHQRMG-JLJPHGGASA-N 0 0 289.375 1.878 40 30 CDEBRN CC1=CC(=O)/C(=C/NC(=S)c2cccnc2)C(=O)O1 ZINC000001637203 276177857 /nfs/dbraw/zinc/17/78/57/276177857.db2.gz IGCLKYNNLCEVTQ-YFHOEESVSA-N 0 0 274.301 1.260 40 30 CDEBRN NC(=S)NN=CC1C(=O)Nc2ccc(Cl)cc2C1=O ZINC000008648343 295199798 /nfs/dbraw/zinc/19/97/98/295199798.db2.gz WTSGGODUWSNKIN-CPSFFCFKSA-N 0 0 296.739 1.467 40 30 CDEBRN COc1ccc(C#N)cc1Cn1cnn(C(C)(C)C)c1=O ZINC000155893804 323212317 /nfs/dbraw/zinc/21/23/17/323212317.db2.gz OXMDQBVAGMNJSC-UHFFFAOYSA-N 0 0 286.335 1.728 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)COC ZINC000218423059 333112278 /nfs/dbraw/zinc/11/22/78/333112278.db2.gz SMXICOHQYLQYDV-MJBXVCDLSA-N 0 0 297.351 1.883 40 30 CDEBRN N#CCN(CC#N)C(=O)Cc1c(F)cccc1Cl ZINC000057683983 526470471 /nfs/dbraw/zinc/47/04/71/526470471.db2.gz QXDSXKCAKQRFBP-UHFFFAOYSA-N 0 0 265.675 1.897 40 30 CDEBRN N#CCN1CCN(C(=O)C[C@@H]2OCCc3ccccc32)CC1 ZINC000073099731 526471602 /nfs/dbraw/zinc/47/16/02/526471602.db2.gz MJSVMIGSRRBWDU-INIZCTEOSA-N 0 0 299.374 1.358 40 30 CDEBRN CCC(CC)N1C[C@H](C(=O)N(CC#N)C2CC2)CC1=O ZINC000331534791 528784617 /nfs/dbraw/zinc/78/46/17/528784617.db2.gz STWWBXWVRBHHRX-LLVKDONJSA-N 0 0 277.368 1.538 40 30 CDEBRN Cn1cc(CNC(=O)N2CC[C@@H](c3cnn(C)c3)C2)cn1 ZINC000329337161 538561360 /nfs/dbraw/zinc/56/13/60/538561360.db2.gz PPYFJICDSBRSSA-GFCCVEGCSA-N 0 0 288.355 1.057 40 30 CDEBRN C#CCNC(=O)c1ccc(NC[C@](C)(O)[C@@H](C)CC)nc1 ZINC000079031429 362151425 /nfs/dbraw/zinc/15/14/25/362151425.db2.gz VQCYTHVMEINOKH-LRDDRELGSA-N 0 0 289.379 1.654 40 30 CDEBRN CCNC(=S)NN=Cc1ccc2c(c1)OCO2 ZINC000016681744 348736315 /nfs/dbraw/zinc/73/63/15/348736315.db2.gz ZVMPPNWGYTWTBN-UHFFFAOYSA-N 0 0 251.311 1.233 40 30 CDEBRN CCO/C=C(\C(=O)OCC)C(=O)C(F)(F)Cl ZINC000149954110 348762345 /nfs/dbraw/zinc/76/23/45/348762345.db2.gz GUYVVVAWKNQEAD-WAYWQWQTSA-N 0 0 256.632 1.871 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@H]1CO ZINC000104646934 186010954 /nfs/dbraw/zinc/01/09/54/186010954.db2.gz QXTBAOJTASJFAD-MEDZGJRSSA-N 0 0 252.354 1.927 40 30 biogenic,in-vitro CDEBRN CN1CCO[C@H]2CCN(Cc3ccc(F)c(C#N)c3)C[C@@H]21 ZINC000108524534 186220854 /nfs/dbraw/zinc/22/08/54/186220854.db2.gz BSOGBLHXYBOXOT-HOTGVXAUSA-N 0 0 289.354 1.602 40 30 CDEBRN COc1cc([C@H]2NC(=O)N(N)C(C)=C2C(C)=O)ccc1O ZINC000408730261 356128993 /nfs/dbraw/zinc/12/89/93/356128993.db2.gz GMGAOWBTOYHYAN-CYBMUJFWSA-N 0 0 291.307 1.204 40 30 CDEBRN N#CCc1nc2ccccc2n1CN1CCOCC1 ZINC000013234034 356341271 /nfs/dbraw/zinc/34/12/71/356341271.db2.gz AIUMCAOPWZSPDW-UHFFFAOYSA-N 0 0 256.309 1.392 40 30 CDEBRN CNC(=O)O/N=C\c1cccc(/C=N\OC(=O)NC)c1 ZINC000016982356 356450237 /nfs/dbraw/zinc/45/02/37/356450237.db2.gz KIOYWXUNHNOSNB-DUGOVBPYSA-N 0 0 278.268 1.066 40 30 CDEBRN O=C(COCC1CC1)NC1CCN(C(=O)C2CC2)CC1 ZINC000328811660 538440031 /nfs/dbraw/zinc/44/00/31/538440031.db2.gz BAJFTTPFLBFPLR-UHFFFAOYSA-N 0 0 280.368 1.771 40 30 CDEBRN N#C[C@H](NCC1(O)CCCCC1)[C@@H](O)c1ccccc1 ZINC000031760399 356769052 /nfs/dbraw/zinc/76/90/52/356769052.db2.gz HQIWYIIVNUKTEZ-GJZGRUSLSA-N 0 0 274.364 1.897 40 30 CDEBRN N#CCCN1C(=O)N/C(=C\c2ccc([N+](=O)[O-])cc2)C1=O ZINC000032597715 356784090 /nfs/dbraw/zinc/78/40/90/356784090.db2.gz SZZIHAJVBMTULY-FLIBITNWSA-N 0 0 286.247 1.401 40 30 CDEBRN CC(C)N=Nc1ccc(C(=O)ON2C(=O)CCC2=O)cn1 ZINC000100362553 358828095 /nfs/dbraw/zinc/82/80/95/358828095.db2.gz PRZHEFYNLJWJFA-UHFFFAOYSA-N 0 0 290.279 1.110 40 30 CDEBRN CS(=O)(=O)c1ccc(-c2cncc(C(=O)NO)c2)cc1 ZINC000226078050 359645003 /nfs/dbraw/zinc/64/50/03/359645003.db2.gz FZAFHYMUFRRPSD-UHFFFAOYSA-N 0 0 292.316 1.271 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N[C@H]1c1ccccc1Cl ZINC000000276757 361652039 /nfs/dbraw/zinc/65/20/39/361652039.db2.gz WGDSNJCYWWYCNW-JTQLQIEISA-N 0 0 251.669 1.912 40 30 CDEBRN CN(C)c1ccc(/C=N/N2C(=O)c3ccccc3C2=O)o1 ZINC000408994961 363813046 /nfs/dbraw/zinc/81/30/46/363813046.db2.gz JZUYHYJBOLDMCM-CXUHLZMHSA-N 0 0 283.287 1.976 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2cc(OC)ccc2OC)C1=O ZINC000409129096 363918721 /nfs/dbraw/zinc/91/87/21/363918721.db2.gz UIOYJNLAIRJITA-FMIVXFBMSA-N 0 0 288.303 1.783 40 30 CDEBRN Cc1ccc(/C=N/NC(N)=S)cc1Br ZINC000103658684 364776709 /nfs/dbraw/zinc/77/67/09/364776709.db2.gz YNBGHGUVPRCTLQ-LFYBBSHMSA-N 0 0 272.171 1.925 40 30 CDEBRN Cc1cc(C)c(C#N)c(N2CCC[C@@H](C(N)=O)C2)n1 ZINC000026440499 370556024 /nfs/dbraw/zinc/55/60/24/370556024.db2.gz HFDOKSUVZCEHFV-LLVKDONJSA-N 0 0 258.325 1.272 40 30 CDEBRN C=C(C)CNC(=O)NCc1ccc(O)c(OC)c1 ZINC000161621088 374360163 /nfs/dbraw/zinc/36/01/63/374360163.db2.gz LYJLEZMVRQXUDK-UHFFFAOYSA-N 0 0 250.298 1.776 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)CO ZINC000225650816 375177574 /nfs/dbraw/zinc/17/75/74/375177574.db2.gz FOVKLPXDQKYJKZ-HZSPNIEDSA-N 0 0 279.361 1.398 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225665871 375180275 /nfs/dbraw/zinc/18/02/75/375180275.db2.gz DOMIWJIYVUDXMQ-FRRDWIJNSA-N 0 0 252.335 1.575 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)C1(C#N)C#N ZINC000218079173 375786340 /nfs/dbraw/zinc/78/63/40/375786340.db2.gz BGHJWLIETNDQBB-QWHCGFSZSA-N 0 0 290.344 1.629 40 30 CDEBRN N#Cc1ccc([N+](=O)[O-])cc1OCCCN1CCOCC1 ZINC000031923677 375853700 /nfs/dbraw/zinc/85/37/00/375853700.db2.gz SECROXHTUCNCFD-UHFFFAOYSA-N 0 0 291.307 1.568 40 30 CDEBRN C=CCNC(=O)[C@]1(C)Oc2ccc(Cl)cc2NC1=O ZINC000041550464 379394696 /nfs/dbraw/zinc/39/46/96/379394696.db2.gz FYLWXPVSUIGZLT-ZDUSSCGKSA-N 0 0 280.711 1.732 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1ccccc1[N+](=O)[O-] ZINC000034772618 296341885 /nfs/dbraw/zinc/34/18/85/296341885.db2.gz JSCOCBVAYBHCNO-WZUFQYTHSA-N 0 0 281.318 1.789 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 ZINC000225660030 256700063 /nfs/dbraw/zinc/70/00/63/256700063.db2.gz NEQHQCNJQXPKQZ-KFWWJZLASA-N 0 0 291.372 1.858 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N ZINC000001643352 390139706 /nfs/dbraw/zinc/13/97/06/390139706.db2.gz CZWGRXDLUZLXSX-SWLSCSKDSA-N 0 0 265.272 1.890 40 30 CDEBRN C[C@H](OC[C@@H]1CO1)c1ccc(S(C)(=O)=O)cc1 ZINC000095096343 184943437 /nfs/dbraw/zinc/94/34/37/184943437.db2.gz LJATZALOQOIUPK-GXSJLCMTSA-N 0 0 256.323 1.567 40 30 CDEBRN N#Cc1nc(/C=C\c2ccc3c(c2)OCO3)cnc1N ZINC000005410365 390964885 /nfs/dbraw/zinc/96/48/85/390964885.db2.gz RIKOSFPUUMMJCY-IWQZZHSRSA-N 0 0 266.260 1.830 40 30 CDEBRN C=CCN1CC[C@@]2(CCCN(Cc3nccn3C)C2)C1=O ZINC000096224110 390982997 /nfs/dbraw/zinc/98/29/97/390982997.db2.gz ALCSAJGECMZJPI-MRXNPFEDSA-N 0 0 288.395 1.421 40 30 CDEBRN C=CCN(c1ccc(N)cc1C#N)S(C)(=O)=O ZINC000223702208 130795744 /nfs/dbraw/zinc/79/57/44/130795744.db2.gz VVTYLXPYXVJHJV-UHFFFAOYSA-N 0 0 251.311 1.092 40 30 CDEBRN CC(=O)Nc1ccc(/C=N/NC(N)=S)c(C)c1 ZINC000001683196 169741047 /nfs/dbraw/zinc/74/10/47/169741047.db2.gz LAOKCELXLSPPOL-AWNIVKPZSA-N 0 0 250.327 1.121 40 30 CDEBRN O=C(c1ccco1)C1=C(O)C(=O)N[C@@H]1c1ccc(O)cc1 ZINC000004901736 170038557 /nfs/dbraw/zinc/03/85/57/170038557.db2.gz OPFTUKHRDSJEBN-GFCCVEGCSA-N 0 0 285.255 1.851 40 30 CDEBRN CCOC(=O)CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004945964 170044062 /nfs/dbraw/zinc/04/40/62/170044062.db2.gz VNQBKRBBVWCZAN-IZZDOVSWSA-N 0 0 282.212 1.464 40 30 CDEBRN O=[N+]([O-])c1cc(S(=O)(=O)OC[C@@H]2CO2)ccc1Cl ZINC000005086651 170065377 /nfs/dbraw/zinc/06/53/77/170065377.db2.gz RLSNBCGWRKVRQC-LURJTMIESA-N 0 0 293.684 1.352 40 30 CDEBRN CN(CC/C(N)=N/O)C(=O)c1ccc(Cl)cc1 ZINC000006178138 170180724 /nfs/dbraw/zinc/18/07/24/170180724.db2.gz BKCAHURENGRMEC-UHFFFAOYSA-N 0 0 255.705 1.549 40 30 CDEBRN COC(C)(C)CCOS(=O)(=O)c1ccccc1N ZINC000020155266 171038250 /nfs/dbraw/zinc/03/82/50/171038250.db2.gz WHJRACPFAHUZOI-UHFFFAOYSA-N 0 0 273.354 1.789 40 30 CDEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCCN1CCOCC1)C2 ZINC000022698155 171396410 /nfs/dbraw/zinc/39/64/10/171396410.db2.gz ILWKDWOVXBAZLO-RHSMWYFYSA-N 0 0 292.423 1.817 40 30 CDEBRN CNC(=S)NCCNc1nc2cc(C)ccc2cc1C#N ZINC000035312174 172122883 /nfs/dbraw/zinc/12/28/83/172122883.db2.gz QOYRJIDTQLXMHV-UHFFFAOYSA-N 0 0 299.403 1.921 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CO ZINC000035458667 172207567 /nfs/dbraw/zinc/20/75/67/172207567.db2.gz QXTBAOJTASJFAD-FMVNMVDZSA-N 0 0 252.354 1.927 40 30 biogenic,in-vitro CDEBRN COC(=O)C1(CNc2nccnc2C#N)CCCC1 ZINC000074774625 176613346 /nfs/dbraw/zinc/61/33/46/176613346.db2.gz PJPDIROECZZAED-UHFFFAOYSA-N 0 0 260.297 1.494 40 30 CDEBRN COC(=O)N1CC[C@H](Nc2ccc(Cl)c(C#N)n2)C1 ZINC000078406853 177338999 /nfs/dbraw/zinc/33/89/99/177338999.db2.gz MEEOWTRBXDTHBN-QMMMGPOBSA-N 0 0 280.715 1.859 40 30 CDEBRN CC(C)[C@@](C)(C#N)NC(=O)CSc1ncc[nH]1 ZINC000079004116 177414577 /nfs/dbraw/zinc/41/45/77/177414577.db2.gz LOHBRJFDYAXFNM-LLVKDONJSA-N 0 0 252.343 1.556 40 30 CDEBRN C=C[C@@H]1OCC[C@H]1NC(=O)C(C)(C)c1cccnc1 ZINC000331330527 264192170 /nfs/dbraw/zinc/19/21/70/264192170.db2.gz OMNCTRNJLBDDJB-OLZOCXBDSA-N 0 0 260.337 1.819 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2c1ncccn1 ZINC000096057826 276905955 /nfs/dbraw/zinc/90/59/55/276905955.db2.gz UVJNUJFJPRWPOI-YNEHKIRRSA-N 0 0 261.325 1.415 40 30 CDEBRN CC(C)C=C1C(=O)C(N(C)C)=CC(=O)C1N(C)C ZINC000001654164 277348968 /nfs/dbraw/zinc/34/89/68/277348968.db2.gz NPPHIPUKHKJBQH-UHFFFAOYSA-N 0 0 250.342 1.446 40 30 CDEBRN NS(=O)(=O)c1ccc(N=C2C=CC(=O)C=C2)cc1 ZINC000004897307 326812884 /nfs/dbraw/zinc/81/28/84/326812884.db2.gz BINNNYGSPKTONH-UHFFFAOYSA-N 0 0 262.290 1.102 40 30 CDEBRN CN(C)c1ncc(-c2cc(C(=O)NCCC#N)n(C)c2)cn1 ZINC000096037557 185069096 /nfs/dbraw/zinc/06/90/96/185069096.db2.gz AEWLGJBJYOUIBX-UHFFFAOYSA-N 0 0 298.350 1.192 40 30 CDEBRN COc1ccc(C=NN2C(=O)CSC2=S)cc1O ZINC000149603073 348762313 /nfs/dbraw/zinc/76/23/13/348762313.db2.gz DWQNXUJRVJRITG-XGICHPGQSA-N 0 0 282.346 1.595 40 30 CDEBRN N#CC1(C#N)C(c2cccc([N+](=O)[O-])c2)C1(C#N)C#N ZINC000001643310 283041893 /nfs/dbraw/zinc/04/18/93/283041893.db2.gz VYEWLDFXTXNLRY-UHFFFAOYSA-N 0 0 263.216 1.759 40 30 CDEBRN CCOC(=O)[C@H](C#N)C1=CC(=O)C(=O)c2ccc(O)cc21 ZINC000001611837 355942310 /nfs/dbraw/zinc/94/23/10/355942310.db2.gz XAWSQDCNHMEUPJ-GFCCVEGCSA-N 0 0 285.255 1.244 40 30 CDEBRN CC1(C)CC(=O)C(=CNC(=S)C(N)=S)C(=O)C1 ZINC000005734406 356059463 /nfs/dbraw/zinc/05/94/63/356059463.db2.gz XMTZUJHDRFPOCT-UHFFFAOYSA-N 0 0 270.379 1.032 40 30 CDEBRN N#CC(=NNc1cccc(C(F)(F)F)c1)C(N)=O ZINC000017128877 356454833 /nfs/dbraw/zinc/45/48/33/356454833.db2.gz HQHZJONIODHPDS-IUXPMGMMSA-N 0 0 256.187 1.482 40 30 CDEBRN CNS(=O)(=O)Cc1ccc2[nH]cc(CC#N)c2c1 ZINC000022009120 356594959 /nfs/dbraw/zinc/59/49/59/356594959.db2.gz HYBOCMIZDNGJEY-UHFFFAOYSA-N 0 0 263.322 1.283 40 30 CDEBRN C=CCNC(=O)c1cc(C)nc(N2CCCCC2)n1 ZINC000072239846 356674221 /nfs/dbraw/zinc/67/42/21/356674221.db2.gz PZBHSGLKJLCRDV-UHFFFAOYSA-N 0 0 260.341 1.691 40 30 CDEBRN CCCn1nnc(NC(=O)c2ccc(C#N)cc2F)n1 ZINC000014258568 357207945 /nfs/dbraw/zinc/20/79/45/357207945.db2.gz MYEDCIRLBWLUDX-UHFFFAOYSA-N 0 0 274.259 1.346 40 30 CDEBRN C=CCNC(=O)CCOc1nn(C)c2ccccc12 ZINC000226865046 366535171 /nfs/dbraw/zinc/53/51/71/366535171.db2.gz CMMCTZOTHFFAHL-UHFFFAOYSA-N 0 0 259.309 1.644 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O ZINC000225635852 359605436 /nfs/dbraw/zinc/60/54/36/359605436.db2.gz IAEBYKKIMNFTHD-MELADBBJSA-N 0 0 293.344 1.305 40 30 CDEBRN NC(=S)N/N=C\c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000033281748 359701459 /nfs/dbraw/zinc/70/14/59/359701459.db2.gz MKLVOOKVFCHNCG-WCIBSUBMSA-N 0 0 258.690 1.415 40 30 CDEBRN C[C@@H](CNC(=O)C1(C#N)CCCCC1)N1CCOC[C@@H]1C ZINC000079002037 359905869 /nfs/dbraw/zinc/90/58/69/359905869.db2.gz GPKLJTLVPADMLG-KBPBESRZSA-N 0 0 293.411 1.686 40 30 CDEBRN CCOC(=O)c1ccc2c(c1)sc(=N)n2CC(=O)OC ZINC000061968180 359945791 /nfs/dbraw/zinc/94/57/91/359945791.db2.gz QCDDYTNSJILGGD-UHFFFAOYSA-O 0 0 295.340 1.121 40 30 CDEBRN C=CCNC(=O)Cn1ccc(=O)c2cc(Cl)ccc21 ZINC000225721778 360615471 /nfs/dbraw/zinc/61/54/71/360615471.db2.gz ZSGGMFYKOAAHSW-UHFFFAOYSA-N 0 0 276.723 1.957 40 30 CDEBRN C=C(C)[C@H]1CC(=O)[C@@]2(C)[C@H](C1)OC(=O)[C@@H]2C(=O)OCC ZINC000005707480 360790140 /nfs/dbraw/zinc/79/01/40/360790140.db2.gz HGERLTUMYDBEAD-OXUWNYNTSA-N 0 0 280.320 1.653 40 30 CDEBRN C#CCOc1ccc2c(c1)[n+]([O-])c1ccccc1[n+]2[O-] ZINC000003843481 360773661 /nfs/dbraw/zinc/77/36/61/360773661.db2.gz XTVVAOWRUFCGLL-UHFFFAOYSA-N 0 0 266.256 1.272 40 30 CDEBRN C#C[C@@](C)(CC)NS(=O)(=O)c1cc(OC)ccc1OC ZINC000000033683 361439209 /nfs/dbraw/zinc/43/92/09/361439209.db2.gz ZDLHNILWKGLVIO-AWEZNQCLSA-N 0 0 297.376 1.784 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccccc1Cl ZINC000000351029 361680750 /nfs/dbraw/zinc/68/07/50/361680750.db2.gz RTXCRBKGWWYHHU-NSHDSACASA-N 0 0 281.695 1.574 40 30 CDEBRN CC1CCC([N@@H+](CC(=O)NCC#N)C[C@H]2CCCO2)CC1 ZINC000075834184 366890564 /nfs/dbraw/zinc/89/05/64/366890564.db2.gz BLSMQOCEHCXUGG-YMAMQOFZSA-N 0 0 293.411 1.686 40 30 CDEBRN N#Cc1cccc(N2CCN(c3cc(C4CC4)[nH]n3)CC2)n1 ZINC000302476958 201458638 /nfs/dbraw/zinc/45/86/38/201458638.db2.gz WYOGHBBNSLSLGZ-UHFFFAOYSA-N 0 0 294.362 1.880 40 30 CDEBRN CC1(C)Cc2c(C#N)c(=O)n(-c3ccccc3)nc2CO1 ZINC000000215668 373881806 /nfs/dbraw/zinc/88/18/06/373881806.db2.gz OWDFRBQDUVVHRH-UHFFFAOYSA-N 0 0 281.315 1.955 40 30 CDEBRN CN1N=C(C(=O)[C@H](C#N)c2ccc(F)cn2)CCC1=O ZINC000080417962 374914924 /nfs/dbraw/zinc/91/49/24/374914924.db2.gz WNWQSZVCJAPUIV-SECBINFHSA-N 0 0 274.255 1.005 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225651609 375177892 /nfs/dbraw/zinc/17/78/92/375177892.db2.gz NBEMGHPOFWBOJO-IHRRRGAJSA-N 0 0 279.361 1.262 40 30 CDEBRN N#Cc1nccnc1O[C@H]1CCN(C(=O)CC2CC2)C1 ZINC000225802175 375209346 /nfs/dbraw/zinc/20/93/46/375209346.db2.gz JDZKCTKPINMNML-NSHDSACASA-N 0 0 272.308 1.128 40 30 CDEBRN CCCCCC[C@H](O)[C@@H]1C[C@@H](O)C2=C(O1)[C@@H](O)CCC2=O ZINC000031156394 375750589 /nfs/dbraw/zinc/75/05/89/375750589.db2.gz YSFPWLQJKYZZEG-DEQVHRJGSA-N 0 0 298.379 1.445 40 30 biogenic,in-vitro CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1cccc(F)c1 ZINC000252515892 256690265 /nfs/dbraw/zinc/69/02/65/256690265.db2.gz OIYBGDGTVSIQFH-IJLUTSLNSA-N 0 0 256.298 1.541 40 30 CDEBRN Cc1ncc([N+](=O)[O-])n1[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005642161 256800207 /nfs/dbraw/zinc/80/02/07/256800207.db2.gz MWGPDNOPDGRYDI-QRJQOMPUSA-N 0 0 250.258 1.901 40 30 CDEBRN CCOc1cc(C=NNc2nc(C)cc(=O)[nH]2)ccc1O ZINC000073387646 390637890 /nfs/dbraw/zinc/63/78/90/390637890.db2.gz LWVFJKCVSACKGN-NVNXTCNLSA-N 0 0 288.307 1.629 40 30 CDEBRN C=C(C)C(=O)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2 ZINC000000486036 390940404 /nfs/dbraw/zinc/94/04/04/390940404.db2.gz IQIHVBWEZDWFGF-NEPJUHHUSA-N 0 0 258.321 1.370 40 30 CDEBRN Cc1[nH]nc(C(C)C)c1C(=O)NC[C@]1(O)CCOC1 ZINC000330559896 391442242 /nfs/dbraw/zinc/44/22/42/391442242.db2.gz YHBKPMDMTLBVTD-CYBMUJFWSA-N 0 0 267.329 1.298 40 30 CDEBRN C=C(C)O[C@@H]1[C@@H](CC(C)=O)OC=C[C@@H]1OC(C)=O ZINC000005239354 391515809 /nfs/dbraw/zinc/51/58/09/391515809.db2.gz DNBRIGCAUIWQDG-XQQFMLRXSA-N 0 0 254.282 1.729 40 30 CDEBRN C=CCN(C(=O)Oc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000005613102 391525974 /nfs/dbraw/zinc/52/59/74/391525974.db2.gz PIZVJYNISHMDEP-LBPRGKRZSA-N 0 0 295.360 1.861 40 30 CDEBRN C=C(C)C(=O)N1C[C@H]2C[C@@H](C1)Cn1c2cccc1=O ZINC000006293569 391530733 /nfs/dbraw/zinc/53/07/33/391530733.db2.gz IQIHVBWEZDWFGF-NWDGAFQWSA-N 0 0 258.321 1.370 40 30 CDEBRN COC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217975187 130764139 /nfs/dbraw/zinc/76/41/39/130764139.db2.gz JPWLXALDABDKRK-NEPJUHHUSA-N 0 0 251.307 1.389 40 30 CDEBRN CCCC(=O)N[C@@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000080976931 135002934 /nfs/dbraw/zinc/00/29/34/135002934.db2.gz ANQCMPQXVJNXCL-CYBMUJFWSA-N 0 0 272.352 1.838 40 30 CDEBRN CC#CC#C/C=C1\C=C[C@]2(OC=C[C@H]2OC(C)=O)O1 ZINC000005574966 397613636 /nfs/dbraw/zinc/61/36/36/397613636.db2.gz XQVRVLVORPSYNU-YACGDJQHSA-N 0 0 256.257 1.655 40 30 endogenous,in-man CDEBRN C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O ZINC000004962890 170045582 /nfs/dbraw/zinc/04/55/82/170045582.db2.gz IRPFOXRBPHCCTG-YIMSWKSESA-N 0 0 280.320 1.341 40 30 CDEBRN COC(=O)N=C(NC(=O)OC)c1cccc(C)c1 ZINC000005747689 170136188 /nfs/dbraw/zinc/13/61/88/170136188.db2.gz MDGVQWQJOUQVLU-UHFFFAOYSA-N 0 0 250.254 1.864 40 30 CDEBRN Cc1cc(C)n(-c2nncn2/N=C/c2ccc(O)c(O)c2)n1 ZINC000006189291 170181510 /nfs/dbraw/zinc/18/15/10/170181510.db2.gz WZMURQXDKHUXIU-FRKPEAEDSA-N 0 0 298.306 1.374 40 30 CDEBRN C[C@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)CCO1 ZINC000044892861 175273083 /nfs/dbraw/zinc/27/30/83/175273083.db2.gz UGYJTPBQXSSBCP-JTQLQIEISA-N 0 0 294.738 1.838 40 30 CDEBRN CC(C)(C)OC(=O)N1CCC(C/C(N)=N/O)CC1 ZINC000072194378 176336907 /nfs/dbraw/zinc/33/69/07/176336907.db2.gz BEQDXPROLVMHPF-UHFFFAOYSA-N 0 0 257.334 1.770 40 30 CDEBRN O=C1CSC(=O)C1=CNN=c1[nH]c2ccccc2o1 ZINC000016958601 280267991 /nfs/dbraw/zinc/26/79/91/280267991.db2.gz ZCKATBJOCOEHRV-ALCCZGGFSA-N 0 0 275.289 1.471 40 30 CDEBRN N#C[C@H]1CC2(CCN1C(=O)c1ccccc1)OCCO2 ZINC000005808673 303167106 /nfs/dbraw/zinc/16/71/06/303167106.db2.gz YWXBZXLIVQMACV-CYBMUJFWSA-N 0 0 272.304 1.558 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C=O ZINC000218497121 333108920 /nfs/dbraw/zinc/10/89/20/333108920.db2.gz XYWTZZLAQQOJSK-UTUOFQBUSA-N 0 0 267.281 1.045 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)CO ZINC000218395697 333131947 /nfs/dbraw/zinc/13/19/47/333131947.db2.gz JAZLKHTXAGDMCJ-XQQFMLRXSA-N 0 0 283.324 1.228 40 30 CDEBRN C/C(=N/NC(N)=S)C(=S)Nc1ccc(F)cc1 ZINC000068572204 518450512 /nfs/dbraw/zinc/45/05/12/518450512.db2.gz JZMRQGUHWXIKPV-NSIKDUERSA-N 0 0 270.358 1.774 40 30 CDEBRN CCCCCCCC[S@](=O)[C@H]1CS(=O)(=O)C[C@@H]1O ZINC000017595978 520048068 /nfs/dbraw/zinc/04/80/68/520048068.db2.gz YUJXUOJYVMSVLP-NVGCLXPQSA-N 0 0 296.454 1.254 40 30 CDEBRN C#CCOc1ccc(/C=C2/NC(=O)N(CC=C)C2=O)cc1 ZINC000409127531 527092473 /nfs/dbraw/zinc/09/24/73/527092473.db2.gz NOVQSYZRBFXHHY-SDNWHVSQSA-N 0 0 282.299 1.777 40 30 CDEBRN C#C[C@@H](NC(=O)NC[C@H](C)Cn1cccn1)C(C)C ZINC000225590281 527277664 /nfs/dbraw/zinc/27/76/64/527277664.db2.gz YRLYHBCBRXUPII-QWHCGFSZSA-N 0 0 262.357 1.476 40 30 CDEBRN N=C(NOC(=O)COc1ccccc1)c1ccccn1 ZINC000004170133 230368787 /nfs/dbraw/zinc/36/87/87/230368787.db2.gz CEXWXOFCOBPATK-UHFFFAOYSA-N 0 0 271.276 1.324 40 30 CDEBRN C=CCSC1=NN2CNc3ccccc3[C@H]2C(=O)N1 ZINC000588229163 342494788 /nfs/dbraw/zinc/49/47/88/342494788.db2.gz JWTJXYPBVHBDTK-NSHDSACASA-N 0 0 274.349 1.733 40 30 CDEBRN C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)N(C)C)C2 ZINC000096039709 185069498 /nfs/dbraw/zinc/06/94/98/185069498.db2.gz ZVKCFHUTQZIGER-ZFWWWQNUSA-N 0 0 282.384 1.742 40 30 CDEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccccn1 ZINC000096060504 185080439 /nfs/dbraw/zinc/08/04/39/185080439.db2.gz RJVBSONVOQBDSH-HNNXBMFYSA-N 0 0 299.378 1.512 40 30 CDEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)C1(F)CCC1 ZINC000585108460 342213258 /nfs/dbraw/zinc/21/32/58/342213258.db2.gz OUNWGKAMBRJSPK-VXGBXAGGSA-N 0 0 280.343 1.657 40 30 CDEBRN C=C(C)COCCNC(=O)N[C@@H]1CCc2n[nH]cc2C1 ZINC000152833420 188047477 /nfs/dbraw/zinc/04/74/77/188047477.db2.gz IBETXEZVXHMVQW-GFCCVEGCSA-N 0 0 278.356 1.159 40 30 CDEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccccc1O)[C@@H]1C=C[C@H]2CC1 ZINC000013483091 356346576 /nfs/dbraw/zinc/34/65/76/356346576.db2.gz SFXLNOZIEDRHBR-KVWSHJLASA-N 0 0 296.326 1.923 40 30 CDEBRN CC(C)=C/C(C)=N/NS(=O)(=O)c1ccc(N)cc1 ZINC000016968927 356450556 /nfs/dbraw/zinc/45/05/56/356450556.db2.gz LJUHHPMGGJXIJG-GXDHUFHOSA-N 0 0 267.354 1.889 40 30 CDEBRN O=C1C=CC=CC1=CNCCNC=C1C=CC=CC1=O ZINC000100470498 358831212 /nfs/dbraw/zinc/83/12/12/358831212.db2.gz RQHVNNWVDLRULK-PHEQNACWSA-N 0 0 268.316 1.324 40 30 CDEBRN CCCCCCCNC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000100992982 358838808 /nfs/dbraw/zinc/83/88/08/358838808.db2.gz PURBXEMXQLQASK-LBPRGKRZSA-N 0 0 270.373 1.368 40 30 CDEBRN CC1=NN(C(N)=S)C(=O)C1=NNc1ccc(C)cc1 ZINC000101440574 358846483 /nfs/dbraw/zinc/84/64/83/358846483.db2.gz VAODECBVRRXLHU-GDNBJRDFSA-N 0 0 275.337 1.225 40 30 CDEBRN C=CC[C@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O ZINC000003876069 360773551 /nfs/dbraw/zinc/77/35/51/360773551.db2.gz NZXKDOXHBHYTKP-YGRLFVJLSA-N 0 0 262.309 1.307 40 30 fda CDEBRN CCN(CC)c1c(N)cc(C#N)n1Cc1nccn1C ZINC000225864079 361406462 /nfs/dbraw/zinc/40/64/62/361406462.db2.gz FQVCCEMILVZURS-UHFFFAOYSA-N 0 0 272.356 1.570 40 30 CDEBRN C=CCN(Cc1ccc(N)cc1)[C@@]1(C)CCS(=O)(=O)C1 ZINC000575421398 364818424 /nfs/dbraw/zinc/81/84/24/364818424.db2.gz QHFXESYLBCZSLL-HNNXBMFYSA-N 0 0 294.420 1.834 40 30 CDEBRN C[C@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccco1 ZINC000075156158 367929371 /nfs/dbraw/zinc/92/93/71/367929371.db2.gz QDVJHFBYFFQNFW-HNNXBMFYSA-N 0 0 270.288 1.789 40 30 CDEBRN COCCOCC(=O)N[C@@H](C#N)c1ccccc1C ZINC000079049735 374762429 /nfs/dbraw/zinc/76/24/29/374762429.db2.gz TWDFXMUUAFKVDY-ZDUSSCGKSA-N 0 0 262.309 1.339 40 30 CDEBRN C[C@H](C[S@](C)=O)N(C)c1ccc([N+](=O)[O-])c(C#N)c1 ZINC000225601886 375169615 /nfs/dbraw/zinc/16/96/15/375169615.db2.gz ZJDCIQJVIRJVMS-HOGDKLEQSA-N 0 0 281.337 1.670 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000225662276 375180296 /nfs/dbraw/zinc/18/02/96/375180296.db2.gz ZZGZMIFEYNRRPL-FRRDWIJNSA-N 0 0 281.308 1.435 40 30 CDEBRN COc1ccc([C@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1 ZINC000105488417 533086903 /nfs/dbraw/zinc/08/69/03/533086903.db2.gz ZNDYAEZXGRMUKI-KGLIPLIRSA-N 0 0 282.303 1.564 40 30 CDEBRN C#CCO[C@@H](C(=O)OC)c1ccc(OC)c(OC)c1 ZINC000096511265 390530427 /nfs/dbraw/zinc/53/04/27/390530427.db2.gz OGYLEKVZHIESAB-CYBMUJFWSA-N 0 0 264.277 1.568 40 30 CDEBRN N=C(Nc1cccnc1)Nc1ncccc1[N+](=O)[O-] ZINC000225240131 130807526 /nfs/dbraw/zinc/80/75/26/130807526.db2.gz LNOSEWVOXGBJCZ-UHFFFAOYSA-N 0 0 258.241 1.443 40 30 CDEBRN COc1ccc([C@@H]2[C@H](C#N)[C@H]2S(C)(=O)=O)cc1 ZINC000252516079 392798298 /nfs/dbraw/zinc/79/82/98/392798298.db2.gz PZQIJACFBFWKMR-QJPTWQEYSA-N 0 0 251.307 1.345 40 30 CDEBRN CCOC(=O)C#Cc1cccc(C#CC(=O)OCC)c1 ZINC000001564252 285629238 /nfs/dbraw/zinc/62/92/38/285629238.db2.gz RZFLPKWJWSIJBL-UHFFFAOYSA-N 0 0 270.284 1.516 40 30 CDEBRN CCn1cc(Br)c(C(=O)/C=C/N(C)C)n1 ZINC000002537563 169805329 /nfs/dbraw/zinc/80/53/29/169805329.db2.gz VYTSHNXQERRPRH-AATRIKPKSA-N 0 0 272.146 1.924 40 30 CDEBRN CN(C)c1ccc(C=[NH+][N-]c2nc3nc[nH]c(=O)c3[nH]2)cc1 ZINC000006160443 170179884 /nfs/dbraw/zinc/17/98/84/170179884.db2.gz UFHRXUYVDXLOAO-REZTVBANSA-N 0 0 297.322 1.158 40 30 CDEBRN COC(=O)[C@@H]1CN(C(=O)C2(C#N)CC2)c2ccccc2O1 ZINC000225992143 277094957 /nfs/dbraw/zinc/09/49/57/277094957.db2.gz JTEKKJZYJHRVPF-LBPRGKRZSA-N 0 0 286.287 1.257 40 30 CDEBRN O=C1NN=C(C(F)(F)F)C1=NNc1ccccc1 ZINC000013408026 280296429 /nfs/dbraw/zinc/29/64/29/280296429.db2.gz HRKORJUGMSBWKV-UHFFFAOYSA-N 0 0 256.187 1.503 40 30 CDEBRN COc1ccccc1C1CC(=O)C(=C2NCCN2)C(=O)C1 ZINC000020800726 295357777 /nfs/dbraw/zinc/35/77/77/295357777.db2.gz VISAOVZVINKAPT-UHFFFAOYSA-N 0 0 286.331 1.115 40 30 CDEBRN O=C(C/N=C/c1ccccc1O)NCc1ccccn1 ZINC000001590418 326794996 /nfs/dbraw/zinc/79/49/96/326794996.db2.gz QPPYIRLDYYULOT-CXUHLZMHSA-N 0 0 269.304 1.523 40 30 CDEBRN COC(=O)c1cc(C#N)ccc1N1CCCCC1=O ZINC000199823578 327142187 /nfs/dbraw/zinc/14/21/87/327142187.db2.gz IHAUCHDSMLHAHJ-UHFFFAOYSA-N 0 0 258.277 1.862 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(C#N)CO)cc1 ZINC000218368941 333131471 /nfs/dbraw/zinc/13/14/71/333131471.db2.gz GYBJZYMZHPDJAM-QLFBSQMISA-N 0 0 293.388 1.652 40 30 CDEBRN C=CCn1c2nnc(SCC#N)n2c2ccccc2c1=O ZINC000003283220 527362809 /nfs/dbraw/zinc/36/28/09/527362809.db2.gz MXFXZMHEJXYPCI-UHFFFAOYSA-N 0 0 297.343 1.846 40 30 CDEBRN CCOC(=O)C(N=Nc1ccccc1F)C(C)=O ZINC000103546907 1174682585 /nfs/dbraw/zinc/68/25/85/1174682585.db2.gz SAFHTJAHEUOHAR-RVDMUPIBSA-N 0 0 252.245 1.746 40 30 CDEBRN O=C1CCCC(=O)C1=NNc1ccc([N+](=O)[O-])cc1 ZINC000109715423 1158782246 /nfs/dbraw/zinc/78/22/46/1158782246.db2.gz FGMQGWDXSKDQIB-UHFFFAOYSA-N 0 0 261.237 1.685 40 30 CDEBRN CC(=O)Nc1ccc(S(=O)(=O)N/N=C/CC(C)C)cc1 ZINC000005452681 341997950 /nfs/dbraw/zinc/99/79/50/341997950.db2.gz CUEJSJCPGPOKHN-NTEUORMPSA-N 0 0 297.380 1.955 40 30 CDEBRN C=CCN1CCC2(CCN(C(=O)c3ccccn3)CC2)C1=O ZINC000096046830 185073137 /nfs/dbraw/zinc/07/31/37/185073137.db2.gz JGMPQRJHVBBPBV-UHFFFAOYSA-N 0 0 299.374 1.722 40 30 CDEBRN C=CCN1C(=O)CCC[C@]12CCCN(C(=O)N(C)C)C2 ZINC000096050033 185074808 /nfs/dbraw/zinc/07/48/08/185074808.db2.gz DIOPZUNDIRZOGB-OAHLLOKOSA-N 0 0 279.384 1.701 40 30 CDEBRN CCOC(=O)[C@H]1C[C@H](C)[C@@](C#N)(S(=O)(=O)CC)C1 ZINC000096532270 342250157 /nfs/dbraw/zinc/25/01/57/342250157.db2.gz DIVQBPDQSUGLSF-JBLDHEPKSA-N 0 0 273.354 1.293 40 30 CDEBRN CCn1cc([C@@H]2CN(c3ccncc3C#N)CCO2)cn1 ZINC000225473491 136584743 /nfs/dbraw/zinc/58/47/43/136584743.db2.gz DDWRESJKZLKYRV-HNNXBMFYSA-N 0 0 283.335 1.748 40 30 CDEBRN NC(=S)NNC=C(C=Nc1ccccc1)[N+](=O)[O-] ZINC000104295601 185957881 /nfs/dbraw/zinc/95/78/81/185957881.db2.gz XZBKKILPLFPMQU-VGNJZPHMSA-N 0 0 265.298 1.036 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccncc2)cc1 ZINC000001764218 355951702 /nfs/dbraw/zinc/95/17/02/355951702.db2.gz KOMGZBDEMFXTHU-XNTDXEJSSA-N 0 0 275.333 1.702 40 30 CDEBRN COc1ccnc(-c2cc(OC)cc(/C(N)=N/O)n2)c1 ZINC000005503317 356055989 /nfs/dbraw/zinc/05/59/89/356055989.db2.gz DPYZNIUKECRBRR-UHFFFAOYSA-N 0 0 274.280 1.255 40 30 CDEBRN CCC[C@H]1N=C(NC#N)NC(C)=C1C(=O)OCC ZINC000408731128 356129496 /nfs/dbraw/zinc/12/94/96/356129496.db2.gz KRKZWIRRLWSHHN-SECBINFHSA-N 0 0 250.302 1.022 40 30 CDEBRN BrC(N=Nc1nnn[n-]1)c1ccccc1 ZINC000016998860 356451314 /nfs/dbraw/zinc/45/13/14/356451314.db2.gz YNRDIBOCUBLMIW-JXMROGBWSA-N 0 0 267.090 1.368 40 30 CDEBRN Cc1cc(=O)[nH]c(NN[C@H](C#N)c2ccc(N(C)C)cc2)n1 ZINC000017219218 356456311 /nfs/dbraw/zinc/45/63/11/356456311.db2.gz QAYYSXWQFPEBMD-CYBMUJFWSA-N 0 0 298.350 1.326 40 30 CDEBRN CC(=O)Nc1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1 ZINC000031667469 356768195 /nfs/dbraw/zinc/76/81/95/356768195.db2.gz ZESCWKVHDMIXFJ-NVNXTCNLSA-N 0 0 285.307 1.483 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)C(=O)C=C(C)[C@H]3C[C@@H]12 ZINC000072320074 356928709 /nfs/dbraw/zinc/92/87/09/356928709.db2.gz XAFJIIZCMNHLRS-UBIZHFCBSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN C#CCNC(=O)Nc1c[nH]c2ccc(OC)cc2c1=O ZINC000013565910 366478287 /nfs/dbraw/zinc/47/82/87/366478287.db2.gz UCPFPTIDEZNEJV-UHFFFAOYSA-N 0 0 271.276 1.291 40 30 CDEBRN O=c1cc(NN=Cc2ccc(Cl)cc2)[nH]c(=O)[nH]1 ZINC000223813499 359458478 /nfs/dbraw/zinc/45/84/78/359458478.db2.gz BWJZGXMDIWSPON-AWNIVKPZSA-N 0 0 264.672 1.302 40 30 CDEBRN CCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C ZINC000225858860 359624618 /nfs/dbraw/zinc/62/46/18/359624618.db2.gz CBBOJLYXXCLVEI-NSHDSACASA-N 0 0 274.368 1.905 40 30 CDEBRN CC(C)Oc1c(N)cc(C#N)n1Cc1nccn1C ZINC000225874885 359627465 /nfs/dbraw/zinc/62/74/65/359627465.db2.gz KBFLDQJBFGPMGS-UHFFFAOYSA-N 0 0 259.313 1.511 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc([N+](=O)[O-])o2)C1=O ZINC000409133101 363920462 /nfs/dbraw/zinc/92/04/62/363920462.db2.gz MMKCFEHOQKHNJA-SOFGYWHQSA-N 0 0 263.209 1.267 40 30 CDEBRN CCOc1ccc(OC)cc1C(=O)C=C(O)C(=O)OC ZINC000100027875 364103622 /nfs/dbraw/zinc/10/36/22/364103622.db2.gz QKHBLDURGPZWNO-WQLSENKSSA-N 0 0 280.276 1.892 40 30 CDEBRN COC(=O)C[C@H]1C=CC[C@H]2C(=O)C=C(OC)C(=O)[C@]21C ZINC000005495787 283876184 /nfs/dbraw/zinc/87/61/84/283876184.db2.gz KSDNMMMSCKSKBX-FTGAXOIBSA-N 0 0 278.304 1.430 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000225658590 368067244 /nfs/dbraw/zinc/06/72/44/368067244.db2.gz IMLPHWDQHQIESY-RWMBFGLXSA-N 0 0 297.763 1.949 40 30 CDEBRN C=CCO/N=C1\CC[C@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC ZINC000102942559 373774208 /nfs/dbraw/zinc/77/42/08/373774208.db2.gz AJEGLIMKSFLHED-YEGADJEDSA-N 0 0 295.335 1.683 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225650931 375177758 /nfs/dbraw/zinc/17/77/58/375177758.db2.gz UJLSAFIAEVIAHP-GRYCIOLGSA-N 0 0 285.752 1.353 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225651995 375177986 /nfs/dbraw/zinc/17/79/86/375177986.db2.gz KGUMWQRDFQENCP-RWMBFGLXSA-N 0 0 299.779 1.743 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)C1(C#N)C#N ZINC000218019595 375777698 /nfs/dbraw/zinc/77/76/98/375777698.db2.gz JQGUAXFDHNVIBF-NWDGAFQWSA-N 0 0 260.318 1.621 40 30 CDEBRN COCC(C)(C)NS(=O)(=O)c1ccc(F)c(C#N)c1 ZINC000134328136 375958483 /nfs/dbraw/zinc/95/84/83/375958483.db2.gz PNOALYJPBWIUJG-UHFFFAOYSA-N 0 0 286.328 1.401 40 30 CDEBRN COC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N ZINC000003846703 291649938 /nfs/dbraw/zinc/64/99/38/291649938.db2.gz MJWXFVHRRPFWRM-DUVNUKRYSA-N 0 0 286.331 1.704 40 30 CDEBRN COc1ccc(NN=C2C(=O)NN=C2C(F)(F)F)cc1 ZINC000005513761 390162608 /nfs/dbraw/zinc/16/26/08/390162608.db2.gz NNXLSIVOEADLHC-UHFFFAOYSA-N 0 0 286.213 1.511 40 30 CDEBRN COc1ccc(N2CC(=O)[C@@H](C#N)C2)cc1Cl ZINC000072206687 390615463 /nfs/dbraw/zinc/61/54/63/390615463.db2.gz VOASYYAONXGLFX-QMMMGPOBSA-N 0 0 250.685 1.877 40 30 CDEBRN CO[C@]1(C(=O)Nc2nncn2C2CC2)CCOC1 ZINC000329118467 533359961 /nfs/dbraw/zinc/35/99/61/533359961.db2.gz OMICSUSSZJZHKZ-LLVKDONJSA-N 0 0 252.274 1.007 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225652107 393197314 /nfs/dbraw/zinc/19/73/14/393197314.db2.gz RSPOPSUKMHDNRD-YNEHKIRRSA-N 0 0 299.779 1.743 40 30 CDEBRN CO[C@H]1CC[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000001852101 169759832 /nfs/dbraw/zinc/75/98/32/169759832.db2.gz XJDHJEIADRDAQF-WCQYABFASA-N 0 0 286.349 1.852 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)[C@@]3(O)CCC(=O)[C@]3(C)C[C@@H]12 ZINC000005520631 170107642 /nfs/dbraw/zinc/10/76/42/170107642.db2.gz JPWMRQZYTCWJHW-LVZBKJTGSA-N 0 0 264.321 1.614 40 30 CDEBRN COc1coc(/C=C/C(=O)c2ccc(O)c(O)c2)cc1=O ZINC000005640862 170123113 /nfs/dbraw/zinc/12/31/13/170123113.db2.gz RBWSQSXDQUWCFN-HWKANZROSA-N 0 0 288.255 1.956 40 30 CDEBRN NC(=S)N/N=C(\c1ccccc1)c1ccccn1 ZINC000005772293 170139085 /nfs/dbraw/zinc/13/90/85/170139085.db2.gz DJSSWOPZTQTBBW-FOWTUZBSSA-N 0 0 256.334 1.667 40 30 CDEBRN COc1ccc(C(C)=NNC2N=NC(=S)N2)c(OC)c1 ZINC000005895928 170151338 /nfs/dbraw/zinc/15/13/38/170151338.db2.gz UHEZLPWEOIZSFG-VGOFMYFVSA-N 0 0 293.352 1.947 40 30 CDEBRN C=CCNC(=O)C1CCN(C(=O)c2cccs2)CC1 ZINC000007131150 170268131 /nfs/dbraw/zinc/26/81/31/170268131.db2.gz SGZLQBXSWTZSEL-UHFFFAOYSA-N 0 0 278.377 1.903 40 30 CDEBRN CC1(C)OC[C@H](C=O)N1C(=O)OCc1ccccc1 ZINC000034215632 171834655 /nfs/dbraw/zinc/83/46/55/171834655.db2.gz HMOZTZIZWRRDMM-LBPRGKRZSA-N 0 0 263.293 1.959 40 30 CDEBRN COC(=O)c1cccc(/N=C2\SCC(=O)N2C)c1 ZINC000034925799 171894239 /nfs/dbraw/zinc/89/42/39/171894239.db2.gz AYQMFVGJBAXQLU-SEYXRHQNSA-N 0 0 264.306 1.666 40 30 CDEBRN CC(C)=C1C[C@]2(CO)C(=CC1=O)CC[C@H](O)[C@@H]2C ZINC000077257615 177245194 /nfs/dbraw/zinc/24/51/94/177245194.db2.gz VXPARNCTMSWSHF-GZCFXPHUSA-N 0 0 250.338 1.847 40 30 biogenic,in-vitro CDEBRN CC(C)Cn1ccnc1CNc1nccnc1C#N ZINC000078336779 177333624 /nfs/dbraw/zinc/33/36/24/177333624.db2.gz WSRQRZZMPWONAR-UHFFFAOYSA-N 0 0 256.313 1.813 40 30 CDEBRN COc1cc(OC)cc(C(=O)N[C@H]2CCN(C(N)=O)C2)c1 ZINC000330775507 264035484 /nfs/dbraw/zinc/03/54/84/264035484.db2.gz SFLRHHHGUFYLKL-JTQLQIEISA-N 0 0 293.323 1.575 40 30 CDEBRN O=C(C=C1N[C@@H]2CCCC[C@H]2NC1=O)c1cccs1 ZINC000022115301 295400203 /nfs/dbraw/zinc/40/02/03/295400203.db2.gz WVBJXHAAPPRMLS-VXNGBHNKSA-N 0 0 276.361 1.845 40 30 CDEBRN CC1=CC(=O)CC(CO)=CCC(C)(C)C(=O)[C@H](O)C1 ZINC001772591268 1159180404 /nfs/dbraw/zinc/18/04/04/1159180404.db2.gz PZFKXSCUORIDQC-CYBMUJFWSA-N 0 0 266.337 1.561 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc2c(c1)OCO2 ZINC000006050372 482651245 /nfs/dbraw/zinc/65/12/45/482651245.db2.gz PILSJDGXQKURHK-AWEZNQCLSA-N 0 0 298.302 1.349 40 30 CDEBRN C#CCn1cc(/C=C2/NC(=O)N(C)C2=O)c2ccccc21 ZINC000409188164 527176747 /nfs/dbraw/zinc/17/67/47/527176747.db2.gz BNMLLMCWKHTGFW-UKTHLTGXSA-N 0 0 279.299 1.797 40 30 CDEBRN CCN(CC)C(=O)COCC(=O)Nc1ccc(C#N)cc1 ZINC000199409797 1184768434 /nfs/dbraw/zinc/76/84/34/1184768434.db2.gz ZCWSQNNQYVHJOW-UHFFFAOYSA-N 0 0 289.335 1.382 40 30 CDEBRN N#CCn1nc2n(c1=O)C(=O)N(c1cccc(Cl)c1)C2 ZINC001547200888 967460128 /nfs/dbraw/zinc/46/01/28/967460128.db2.gz NOWKQFTWTODVOS-UHFFFAOYSA-N 0 0 289.682 1.210 40 30 CDEBRN Cc1cc(/C=N\O)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000100254214 230391694 /nfs/dbraw/zinc/39/16/94/230391694.db2.gz FJUUHAMASJQFPR-NVNXTCNLSA-N 0 0 293.348 1.550 40 30 CDEBRN C[C@H]1O[C@]1(Cn1cncn1)c1ccc(F)cc1F ZINC000034348943 341991788 /nfs/dbraw/zinc/99/17/88/341991788.db2.gz QANJLSHZDUOBBP-PELKAZGASA-N 0 0 251.236 1.871 40 30 CDEBRN CCC[C@H]1C(=O)N(C)C(=O)C1=NNc1ccccc1 ZINC000256055600 362569338 /nfs/dbraw/zinc/56/93/38/362569338.db2.gz MRUZIOVRLBFELN-VFJWTBQQSA-N 0 0 259.309 1.869 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C#N ZINC000218142826 362615409 /nfs/dbraw/zinc/61/54/09/362615409.db2.gz FSQXCUXYKLTCKP-JIMOISOXSA-N 0 0 279.317 1.456 40 30 CDEBRN CCOC(=O)C1CCN(/C=C/C(=O)C(F)(F)F)CC1 ZINC000002566970 355975193 /nfs/dbraw/zinc/97/51/93/355975193.db2.gz FCYPINHJDOBNFS-VMPITWQZSA-N 0 0 279.258 1.907 40 30 CDEBRN CCOC(=O)C(C)=NNc1cccc([N+](=O)[O-])c1 ZINC000004578396 356037407 /nfs/dbraw/zinc/03/74/07/356037407.db2.gz SXBCOJHYBVQZQX-WQLSENKSSA-N 0 0 251.242 1.946 40 30 CDEBRN COc1ccc(/C(C)=N/NC(N)=S)c(OC)c1 ZINC000012362589 356294904 /nfs/dbraw/zinc/29/49/04/356294904.db2.gz SDIDOEAFBZUEAS-NTUHNPAUSA-N 0 0 253.327 1.261 40 30 CDEBRN C/C(=N\NC(N)=S)c1ccc2c(c1)OCCO2 ZINC000013635272 356350835 /nfs/dbraw/zinc/35/08/35/356350835.db2.gz OOUIOFHDBBEZBW-NTUHNPAUSA-N 0 0 251.311 1.015 40 30 CDEBRN N=C(Cc1ccc([N+](=O)[O-])cc1)NOC(=O)c1ccco1 ZINC000013151750 366451957 /nfs/dbraw/zinc/45/19/57/366451957.db2.gz QCQSZCVHSGYWEO-UHFFFAOYSA-N 0 0 289.247 1.860 40 30 CDEBRN NC(=S)NNC=C(C=Nc1ccccc1)[N+](=O)[O-] ZINC000104295607 358954428 /nfs/dbraw/zinc/95/44/28/358954428.db2.gz XZBKKILPLFPMQU-KTKDNUBYSA-N 0 0 265.298 1.036 40 30 CDEBRN CCn1nc(OCc2ccc(OC)cc2)c(C#N)c1N ZINC000225830358 359129769 /nfs/dbraw/zinc/12/97/69/359129769.db2.gz XJVNNWFWAQWRCE-UHFFFAOYSA-N 0 0 272.308 1.944 40 30 CDEBRN CCCNC(=O)OCC#CCOC(=O)NCCC ZINC000001562109 361463106 /nfs/dbraw/zinc/46/31/06/361463106.db2.gz KUHNXSJEVMOSFC-UHFFFAOYSA-N 0 0 256.302 1.262 40 30 CDEBRN C[C@@H]1C[C@@H](c2cccnc2)N(C(=O)Cn2cnc(C#N)n2)C1 ZINC000331599678 204002052 /nfs/dbraw/zinc/00/20/52/204002052.db2.gz VFBRNBUNFUFKAO-YPMHNXCESA-N 0 0 296.334 1.154 40 30 CDEBRN S=C(N/N=C/c1ccccc1Cl)N1CCOCC1 ZINC000000350964 373108308 /nfs/dbraw/zinc/10/83/08/373108308.db2.gz IUZZQJPMMMTUSS-NTEUORMPSA-N 0 0 283.784 1.881 40 30 CDEBRN C=CCN(C)C(=O)N[C@H]1CCCN(c2ccccn2)C1 ZINC000225428618 374364539 /nfs/dbraw/zinc/36/45/39/374364539.db2.gz TUNXGKGAXMKKDN-ZDUSSCGKSA-N 0 0 274.368 1.878 40 30 CDEBRN N#Cc1ccc(N2C[C@@H]3C(=O)N(CC4CC4)C[C@@H]3C2)nc1 ZINC000096245025 375066804 /nfs/dbraw/zinc/06/68/04/375066804.db2.gz NVXJWIDSTPOJAM-KBPBESRZSA-N 0 0 282.347 1.258 40 30 CDEBRN C=CCNC(=O)c1cc(C)nc([C@@H]2CCCN2C)n1 ZINC000257285528 190027123 /nfs/dbraw/zinc/02/71/23/190027123.db2.gz PHPCTXGQPVZPQA-LBPRGKRZSA-N 0 0 260.341 1.468 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1cccc(Cl)c1 ZINC000242538927 256698432 /nfs/dbraw/zinc/69/84/32/256698432.db2.gz JIEDYNHMGZVSPH-HBNTYKKESA-N 0 0 255.726 1.990 40 30 CDEBRN CC[C@H](/C(=N/O)c1ccc(F)cc1)S(C)(=O)=O ZINC000096524570 256732123 /nfs/dbraw/zinc/73/21/23/256732123.db2.gz VINQPHQORQATAE-IMTQZCPYSA-N 0 0 259.302 1.827 40 30 CDEBRN O=C(/C=C/c1cccc(F)c1)ON1C(=O)CCC1=O ZINC000097942947 390515319 /nfs/dbraw/zinc/51/53/19/390515319.db2.gz UJDVXOYTLSSUGD-QPJJXVBHSA-N 0 0 263.224 1.446 40 30 CDEBRN COC(=O)C#CC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000096509826 390530916 /nfs/dbraw/zinc/53/09/16/390530916.db2.gz AVCWKLGFOQHNCY-UHFFFAOYSA-N 0 0 267.325 1.810 40 30 CDEBRN COc1ccc(N2CC(=O)[C@H](C#N)C2)cc1Cl ZINC000072206688 390615167 /nfs/dbraw/zinc/61/51/67/390615167.db2.gz VOASYYAONXGLFX-MRVPVSSYSA-N 0 0 250.685 1.877 40 30 CDEBRN COCCc1noc(CN(C)[C@H]2CC[C@H](C#N)C2)n1 ZINC000330488600 391431224 /nfs/dbraw/zinc/43/12/24/391431224.db2.gz JFVCOIBUJJCWFY-QWRGUYRKSA-N 0 0 264.329 1.383 40 30 CDEBRN CCn1c(C)cc(C(=O)NC[C@H](C)S(N)(=O)=O)c1C ZINC000330600121 391452485 /nfs/dbraw/zinc/45/24/85/391452485.db2.gz UVAYHWMCDBBBSD-VIFPVBQESA-N 0 0 287.385 1.106 40 30 CDEBRN COC(=O)c1c2c(c(C#N)c(N)c1C(=O)OC)CCC2 ZINC000005393823 170094489 /nfs/dbraw/zinc/09/44/89/170094489.db2.gz KHXRAPWGPJWCLR-UHFFFAOYSA-N 0 0 274.276 1.202 40 30 CDEBRN C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@@]3(C)CCC(C)(C)[C@@H]3[C@@]12O ZINC000005410984 170095721 /nfs/dbraw/zinc/09/57/21/170095721.db2.gz MSSZYRMGVCIJLX-YRLDTQBMSA-N 0 0 252.354 1.472 40 30 CDEBRN C/C(=N\NS(=O)(=O)c1ccccc1)c1cccnc1 ZINC000005895878 170151474 /nfs/dbraw/zinc/15/14/74/170151474.db2.gz BUHTWCNHOCXUJP-RVDMUPIBSA-N 0 0 275.333 1.784 40 30 CDEBRN N#CCSc1nnnn1-c1ccc2c(c1)OCO2 ZINC000005897416 170152184 /nfs/dbraw/zinc/15/21/84/170152184.db2.gz FTBNKJAVEFMMLG-UHFFFAOYSA-N 0 0 261.266 1.007 40 30 CDEBRN CN(/C=N/C(=S)N1CCOCC1)c1ccccc1 ZINC000016162974 170689196 /nfs/dbraw/zinc/68/91/96/170689196.db2.gz PWMAEZXFLTZLEZ-SDNWHVSQSA-N 0 0 263.366 1.768 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@]1(O)CO ZINC000035454918 172206606 /nfs/dbraw/zinc/20/66/06/172206606.db2.gz MMMVWBXLRFTTSV-FDEJFUCISA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN COc1cc(/C=C/C(=O)NC[C@@H](C)C#N)cc(OC)c1 ZINC000078780506 177387660 /nfs/dbraw/zinc/38/76/60/177387660.db2.gz XZGJUXDUPGNGPO-ZWNMCFTASA-N 0 0 274.320 1.993 40 30 CDEBRN C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 ZINC000057312761 276903251 /nfs/dbraw/zinc/90/32/51/276903251.db2.gz ZCWWWQHYSNNKIK-DZGCQCFKSA-N 0 0 272.348 1.898 40 30 CDEBRN O=C1Nc2c(cccc2F)C1=NNc1cccnc1 ZINC000223760305 280302781 /nfs/dbraw/zinc/30/27/81/280302781.db2.gz KFBQTGOQIXKNKX-UHFFFAOYSA-N 0 0 256.240 1.989 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)COC)cc1 ZINC000218367787 333131476 /nfs/dbraw/zinc/13/14/76/333131476.db2.gz BMQOUGUGTFEICB-RBSFLKMASA-N 0 0 293.388 1.916 40 30 CDEBRN CC(C)(C)OC(=O)NCCCC1=CC(=O)C=CC1=O ZINC000225750754 333182443 /nfs/dbraw/zinc/18/24/43/333182443.db2.gz TWLIFTKBJSMBNF-UHFFFAOYSA-N 0 0 265.309 1.926 40 30 CDEBRN N#CCOc1ccccc1C=NN1CN=NC1=S ZINC000408811178 534699559 /nfs/dbraw/zinc/69/95/59/534699559.db2.gz LGVYRSDIRLJLFA-VGOFMYFVSA-N 0 0 259.294 1.351 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc(C(=O)OC)cc2)C1=O ZINC000409139347 526405453 /nfs/dbraw/zinc/40/54/53/526405453.db2.gz NCNGJHNDDMLGMH-FMIVXFBMSA-N 0 0 286.287 1.552 40 30 CDEBRN CCCCOC(=O)Cn1c(C)cc(COC)c(C#N)c1=O ZINC000408605918 528563730 /nfs/dbraw/zinc/56/37/30/528563730.db2.gz NKXMWTSHAQUPGB-UHFFFAOYSA-N 0 0 292.335 1.518 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CCC(C)=C[C@H](O)[C@@H]12 ZINC000585660717 932842115 /nfs/dbraw/zinc/84/21/15/932842115.db2.gz KNEQPJSDSYNUHP-ZOBORPQBSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN S=C(N=NCc1ccccn1)NN=Cc1ccccn1 ZINC000016955978 230371606 /nfs/dbraw/zinc/37/16/06/230371606.db2.gz AEFUBJQHGKHVCN-ZAGBYUSBSA-N 0 0 284.348 1.720 40 30 CDEBRN C[C@@H](Nc1ncc(C#N)cc1Cl)C1(S(C)(=O)=O)CC1 ZINC000588072563 342492108 /nfs/dbraw/zinc/49/21/08/342492108.db2.gz KVEASEAWRONKKQ-MRVPVSSYSA-N 0 0 299.783 1.984 40 30 CDEBRN C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)c1ccc(C)nc1 ZINC000096088964 185093827 /nfs/dbraw/zinc/09/38/27/185093827.db2.gz OHDBOGUTPZNCKS-GJZGRUSLSA-N 0 0 299.374 1.782 40 30 CDEBRN CCOC(=O)C=C(C)NNS(=O)(=O)c1ccccc1 ZINC000255188417 345257389 /nfs/dbraw/zinc/25/73/89/345257389.db2.gz JSCSGJCAJVWDEB-JLHYYAGUSA-N 0 0 284.337 1.294 40 30 CDEBRN N#Cc1nn(-c2ccccc2[N+](=O)[O-])nc1N1CCCC1 ZINC000256046823 350907878 /nfs/dbraw/zinc/90/78/78/350907878.db2.gz IGQQXFDFQYAZKI-UHFFFAOYSA-N 0 0 284.279 1.647 40 30 CDEBRN C=CCN(C)C(=O)N[C@H]1CCCC[C@H]1C(=O)NC ZINC000155530692 351387111 /nfs/dbraw/zinc/38/71/11/351387111.db2.gz DQXIYBXUTVFUKQ-MNOVXSKESA-N 0 0 253.346 1.119 40 30 CDEBRN CSC(=S)N/N=C1\C(=O)Nc2ccccc21 ZINC000000564593 355916789 /nfs/dbraw/zinc/91/67/89/355916789.db2.gz QJMUVPXAXHPFSE-UHFFFAOYSA-N 0 0 251.336 1.580 40 30 CDEBRN Cc1cc(C)n(/N=C/c2ccccn2)c(=O)c1C#N ZINC000001601450 355941040 /nfs/dbraw/zinc/94/10/40/355941040.db2.gz XDIZUBXQBYDZSS-RQZCQDPDSA-N 0 0 252.277 1.614 40 30 CDEBRN CS(=O)(=O)c1ccc(/C(=N/N)c2ccccc2)cc1 ZINC000001557326 355938807 /nfs/dbraw/zinc/93/88/07/355938807.db2.gz PGLOGNBVOIIUOK-JQIJEIRASA-N 0 0 274.345 1.801 40 30 CDEBRN C/C(=N\NS(=O)(=O)c1ccc(N)cc1)c1ccccc1 ZINC000004367055 356029261 /nfs/dbraw/zinc/02/92/61/356029261.db2.gz HTMRUHIUQIMLOO-LFIBNONCSA-N 0 0 289.360 1.971 40 30 CDEBRN O=C1CCCC2=C1SC1(O2)C(=O)CCCC1=O ZINC000016137707 356431423 /nfs/dbraw/zinc/43/14/23/356431423.db2.gz QNNNHUOXXHHRHK-UHFFFAOYSA-N 0 0 252.291 1.733 40 30 CDEBRN O=C(C/N=C1\NC(=O)CS1)Nc1ccc(Cl)cc1 ZINC000015057281 356404870 /nfs/dbraw/zinc/40/48/70/356404870.db2.gz XKJKJMOETRRZNM-UHFFFAOYSA-N 0 0 283.740 1.498 40 30 CDEBRN Cc1cc(O)c(C(=O)C=Cc2cccnc2)c(=O)[nH]1 ZINC000016923839 356449703 /nfs/dbraw/zinc/44/97/03/356449703.db2.gz DHYDHMAAJWBVLH-SNAWJCMRSA-N 0 0 256.261 1.680 40 30 CDEBRN C/C(=N/N(C)/C=N\S(C)(=O)=O)c1ccccc1 ZINC000017131191 356454951 /nfs/dbraw/zinc/45/49/51/356454951.db2.gz CXYKQYVGYVLDLP-QKFASICWSA-N 0 0 253.327 1.330 40 30 CDEBRN C=CCN1C(=O)/C(=C\c2ccc(C)cc2)C(=O)NC1=S ZINC000016291525 356436205 /nfs/dbraw/zinc/43/62/05/356436205.db2.gz NATFZLLOXFLTDT-XFXZXTDPSA-N 0 0 286.356 1.808 40 30 CDEBRN Brc1cc2c(cc1/C=N\n1cncn1)OCO2 ZINC000016383124 356437653 /nfs/dbraw/zinc/43/76/53/356437653.db2.gz ACQMHAJSZDSEFH-DXNYSGJVSA-N 0 0 295.096 1.652 40 30 CDEBRN C=CCNC(=S)/N=C1\N=[S@@](C)(=O)c2ccccc21 ZINC000018167137 356468636 /nfs/dbraw/zinc/46/86/36/356468636.db2.gz OQWPFXGJDASRLW-RMHQSFGDSA-N 0 0 279.390 1.964 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C\c2ccoc2)cc1 ZINC000031769732 356769023 /nfs/dbraw/zinc/76/90/23/356769023.db2.gz ACDKCZVZSMMCKQ-JYRVWZFOSA-N 0 0 264.306 1.900 40 30 CDEBRN COc1ccccc1[C@@H]1C(C(C)=O)=C(O)C(=O)N1CC#N ZINC000018022506 357867587 /nfs/dbraw/zinc/86/75/87/357867587.db2.gz RGAOVJDASWJYGS-CYBMUJFWSA-N 0 0 286.287 1.503 40 30 CDEBRN O=C1COC(CO)=CC1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000100525827 358831758 /nfs/dbraw/zinc/83/17/58/358831758.db2.gz HPLJDMPYMGWYQM-YZGKKBKGSA-N 0 0 292.251 1.310 40 30 CDEBRN CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1OC ZINC000013747295 366498994 /nfs/dbraw/zinc/49/89/94/366498994.db2.gz GITDFNMYWPRFHT-MKMNVTDBSA-N 0 0 287.772 1.914 40 30 CDEBRN O=CC(=CNc1ccc(Br)cc1)[N+](=O)[O-] ZINC000104047574 358944064 /nfs/dbraw/zinc/94/40/64/358944064.db2.gz FIVMDZKNOFJJPE-JTTRITNRSA-N 0 0 271.070 1.996 40 30 CDEBRN C=CCNC(=O)CN(c1c(C)cccc1C)S(C)(=O)=O ZINC000022273694 359049175 /nfs/dbraw/zinc/04/91/75/359049175.db2.gz KZKPBEDCIQDHTR-UHFFFAOYSA-N 0 0 296.392 1.372 40 30 CDEBRN CCn1nnnc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000000514937 364186886 /nfs/dbraw/zinc/18/68/86/364186886.db2.gz KEKLKFFJFNCDDM-UHFFFAOYSA-N 0 0 276.256 1.546 40 30 CDEBRN CN(C)CC(=O)Nc1sc2c(c1C#N)CCN(C)C2 ZINC000408582512 374109696 /nfs/dbraw/zinc/10/96/96/374109696.db2.gz OMMPMLFXRWCUSQ-UHFFFAOYSA-N 0 0 278.381 1.108 40 30 CDEBRN CN1N=C(C(=O)[C@@H](C#N)c2ccc(F)cn2)CCC1=O ZINC000080417958 374914782 /nfs/dbraw/zinc/91/47/82/374914782.db2.gz WNWQSZVCJAPUIV-VIFPVBQESA-N 0 0 274.255 1.005 40 30 CDEBRN C=CCCC(=O)N1CCCC[C@H]1c1cc(C(N)=O)[nH]n1 ZINC000225552582 375162244 /nfs/dbraw/zinc/16/22/44/375162244.db2.gz FHGYKRFVSBGGHL-LBPRGKRZSA-N 0 0 276.340 1.528 40 30 CDEBRN C=CCN1C(=O)CCCC12CCN(C(=O)COC)CC2 ZINC000096158607 256805352 /nfs/dbraw/zinc/80/53/52/256805352.db2.gz MGEKHWJYYXIMLY-UHFFFAOYSA-N 0 0 280.368 1.193 40 30 CDEBRN O=C(/C=C/c1cccc(Cl)c1)ON1C(=O)CCC1=O ZINC000097940151 390509017 /nfs/dbraw/zinc/50/90/17/390509017.db2.gz WNRBITNQPZDMMG-QPJJXVBHSA-N 0 0 279.679 1.960 40 30 CDEBRN COC[C@@](C)(C#N)NC(=O)[C@@H]1CCc2ccccc21 ZINC000330481288 391429542 /nfs/dbraw/zinc/42/95/42/391429542.db2.gz PGTAUCVYNUTQOW-UKRRQHHQSA-N 0 0 258.321 1.761 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@@H](S(=O)(=O)CC)C[C@H]1C ZINC000242750742 391944891 /nfs/dbraw/zinc/94/48/91/391944891.db2.gz ZYOMNLYOJVXKTB-SCVCMEIPSA-N 0 0 273.354 1.293 40 30 CDEBRN C=CCN1c2ccccc2N(CC=C)S1(=O)=O ZINC000071875318 392019334 /nfs/dbraw/zinc/01/93/34/392019334.db2.gz TXWZWMJVMSJQGA-UHFFFAOYSA-N 0 0 250.323 1.930 40 30 CDEBRN CC[C@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCS1 ZINC000076072082 392520787 /nfs/dbraw/zinc/52/07/87/392520787.db2.gz QHVZCXRYSFVFRZ-JSGCOSHPSA-N 0 0 281.425 1.622 40 30 CDEBRN O=c1o[n-][n+](-c2ccccc2)c1C=NNc1ccccc1 ZINC000006581167 170215310 /nfs/dbraw/zinc/21/53/10/170215310.db2.gz PUKQTUICCYNLMS-UHFFFAOYSA-O 0 0 281.295 1.691 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(Cl)cc1F ZINC000009993179 170392743 /nfs/dbraw/zinc/39/27/43/170392743.db2.gz RDIJNKDHVHWNOX-UHFFFAOYSA-N 0 0 256.664 1.720 40 30 CDEBRN COc1cc(/C=C(C)/C=N/NC(N)=S)ccc1O ZINC000012362127 170479246 /nfs/dbraw/zinc/47/92/46/170479246.db2.gz ZBXLALDCAFLSQU-MNJDMZAHSA-N 0 0 265.338 1.623 40 30 CDEBRN C=CCNC(=S)N(C)c1ccccc1C(=O)OC ZINC000016188861 170689913 /nfs/dbraw/zinc/68/99/13/170689913.db2.gz SFLSPPYIMVRYSH-UHFFFAOYSA-N 0 0 264.350 1.970 40 30 CDEBRN COCCN1C(C)=CC(=O)C(=CNc2ccccn2)C1=O ZINC000016739850 170711187 /nfs/dbraw/zinc/71/11/87/170711187.db2.gz BWPRLZFTCOQURD-ZRDIBKRKSA-N 0 0 287.319 1.339 40 30 CDEBRN Cc1cccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)c1 ZINC000020674345 171269410 /nfs/dbraw/zinc/26/94/10/171269410.db2.gz PLTSLWCLFCVNGL-UHFFFAOYSA-N 0 0 270.332 1.415 40 30 CDEBRN COc1cc(C(=O)OC[C@@H]2CO2)cc(OC)c1OC ZINC000032501283 171730114 /nfs/dbraw/zinc/73/01/14/171730114.db2.gz KOLIDNLRACAHPM-VIFPVBQESA-N 0 0 268.265 1.268 40 30 CDEBRN COC(=O)C1=C[C@H]2[C@@H]3[C@@H]1C=C[C@@H]3C(C#N)(C#N)C2(C#N)C#N ZINC000045070584 175301050 /nfs/dbraw/zinc/30/10/50/175301050.db2.gz BHUXPMIGPXBCNJ-LPTSXCQYSA-N 0 0 290.282 1.215 40 30 CDEBRN C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1 ZINC000072241797 176348737 /nfs/dbraw/zinc/34/87/37/176348737.db2.gz CURCLMBIDLDPQR-UONOGXRCSA-N 0 0 292.310 1.026 40 30 CDEBRN CS(=O)(=O)[C@@H]1CCC[C@H](Nc2nccnc2C#N)C1 ZINC000077235641 177236850 /nfs/dbraw/zinc/23/68/50/177236850.db2.gz VHZLSHNCOGJVTD-VHSXEESVSA-N 0 0 280.353 1.116 40 30 CDEBRN N#CCCCCN1CCc2ccc(S(N)(=O)=O)cc21 ZINC000072661344 260163816 /nfs/dbraw/zinc/16/38/16/260163816.db2.gz YGCGFZWXEULMRC-UHFFFAOYSA-N 0 0 279.365 1.390 40 30 CDEBRN C=CCNC(=O)[C@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 ZINC000072242286 277871710 /nfs/dbraw/zinc/87/17/10/277871710.db2.gz GJPZZVFFIZADHT-JSGCOSHPSA-N 0 0 276.311 1.647 40 30 CDEBRN CCC[C@@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2C)[C@@]31C#N ZINC000004425175 278899740 /nfs/dbraw/zinc/89/97/40/278899740.db2.gz FCLWDICVGNBMKO-IAGMZPTQSA-N 0 0 272.308 1.977 40 30 CDEBRN NC1=C(Br)C(=O)c2ncccc2C1=O ZINC000001868226 295209412 /nfs/dbraw/zinc/20/94/12/295209412.db2.gz XZBBOHUCBTXJQY-UHFFFAOYSA-N 0 0 253.055 1.026 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)COC ZINC000218425453 333131929 /nfs/dbraw/zinc/13/19/29/333131929.db2.gz PPLHRBSQRBWXEU-MJBXVCDLSA-N 0 0 297.351 1.883 40 30 CDEBRN CCCCCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000005418167 520100144 /nfs/dbraw/zinc/10/01/44/520100144.db2.gz DIXCTRQMWSOXJJ-SNVBAGLBSA-N 0 0 284.399 1.100 40 30 CDEBRN Cc1nc(C)c2c(n1)CCN(C(=O)C1(C#N)CC1)CC2 ZINC000096083775 185092541 /nfs/dbraw/zinc/09/25/41/185092541.db2.gz KOFISYDXTGVOCY-UHFFFAOYSA-N 0 0 270.336 1.324 40 30 CDEBRN C[C@H]([C@@H](C)S(C)(=O)=O)N(C)Cc1ccccc1C#N ZINC000079097413 290198080 /nfs/dbraw/zinc/19/80/80/290198080.db2.gz HXIPDDSDHZJSGC-VXGBXAGGSA-N 0 0 280.393 1.812 40 30 CDEBRN O=[N+]([O-])c1ccc(N=NCc2ccccc2O)nc1 ZINC000001675266 355945913 /nfs/dbraw/zinc/94/59/13/355945913.db2.gz WBHPJBOSCFRQFT-VGOFMYFVSA-N 0 0 258.237 1.563 40 30 CDEBRN CC(=O)N1CCC(=NOC(=O)c2ccc(F)cc2)CC1 ZINC000408611533 356023293 /nfs/dbraw/zinc/02/32/93/356023293.db2.gz SXBNWSGGGFSRKQ-UHFFFAOYSA-N 0 0 278.283 1.981 40 30 CDEBRN C=CCCC(=O)Nc1snnc1C(=O)OCC ZINC000060364952 357356557 /nfs/dbraw/zinc/35/65/57/357356557.db2.gz LDKGFNIRVOSJBO-UHFFFAOYSA-N 0 0 255.299 1.620 40 30 CDEBRN N=C(NCc1ccco1)Nc1ncccc1[N+](=O)[O-] ZINC000225241384 359565205 /nfs/dbraw/zinc/56/52/05/359565205.db2.gz GRLIPNUKTYBXJH-UHFFFAOYSA-N 0 0 261.241 1.510 40 30 CDEBRN C=CCOC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)OCC=C ZINC000017146385 364046767 /nfs/dbraw/zinc/04/67/67/364046767.db2.gz GSJILIBJNYDORI-RNJOBUHISA-N 0 0 262.305 1.883 40 30 CDEBRN CC[C@H]1CN(CC(=O)N[C@@](C)(C#N)C(C)C)CCS1 ZINC000076073887 366967867 /nfs/dbraw/zinc/96/78/67/366967867.db2.gz BPDMNASQHWMMOM-JSGCOSHPSA-N 0 0 283.441 1.868 40 30 CDEBRN COc1cc(CN=Nc2nonc2N)c(OC)c(OC)c1 ZINC000016194664 367774841 /nfs/dbraw/zinc/77/48/41/367774841.db2.gz HYXCHSKULOJQMF-MKMNVTDBSA-N 0 0 293.283 1.124 40 30 CDEBRN C#C[C@H](NC(=O)NCC[C@H](C)[S@](C)=O)C(C)C ZINC000225593279 189759031 /nfs/dbraw/zinc/75/90/31/189759031.db2.gz ARSYHOYBHQGDHK-DINDLPBHSA-N 0 0 258.387 1.101 40 30 CDEBRN C=CCO/N=C1\CC[C@@H](C(=O)OC)C(=O)[C@@H]1C(=O)CCC ZINC000102942564 373773780 /nfs/dbraw/zinc/77/37/80/373773780.db2.gz AJEGLIMKSFLHED-RHAMKSMZSA-N 0 0 295.335 1.683 40 30 CDEBRN C=CCN(C(=O)OCC)[C@@]1(C)CCS(=O)(=O)C1 ZINC000217369793 375626117 /nfs/dbraw/zinc/62/61/17/375626117.db2.gz DNFHAEWLWNOWOL-NSHDSACASA-N 0 0 261.343 1.208 40 30 CDEBRN C[C@@H](CN(C)c1ncc(C#N)cc1Cl)c1nn[nH]n1 ZINC000132923856 375638705 /nfs/dbraw/zinc/63/87/05/375638705.db2.gz DCMILSHMDBKYQI-ZETCQYMHSA-N 0 0 277.719 1.360 40 30 CDEBRN N#C[C@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217996587 375774397 /nfs/dbraw/zinc/77/43/97/375774397.db2.gz YOOBUDSPNVGZDG-MNOVXSKESA-N 0 0 271.725 1.388 40 30 CDEBRN C=CCO[C@@H]1CO[C@]2(C1)CCCN(c1ncccn1)C2 ZINC000096223578 378389853 /nfs/dbraw/zinc/38/98/53/378389853.db2.gz SRYWWYBCPSASPY-ZFWWWQNUSA-N 0 0 275.352 1.807 40 30 CDEBRN O=c1[nH]cnc2nc(NN=Cc3ccc(Cl)cc3)[nH]c21 ZINC000032455482 285201409 /nfs/dbraw/zinc/20/14/09/285201409.db2.gz GUIBBOMKKOOYSI-BNCCVWRVSA-N 0 0 288.698 1.746 40 30 CDEBRN CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000408732102 390183598 /nfs/dbraw/zinc/18/35/98/390183598.db2.gz SAHLVBIKYCBWLW-CQSZACIVSA-N 0 0 288.303 1.974 40 30 CDEBRN CCOC(=O)Nn1c(CC#N)nnc1Cc1ccccc1 ZINC000001647287 390139912 /nfs/dbraw/zinc/13/99/12/390139912.db2.gz CPKVAVZHZRXPQV-UHFFFAOYSA-N 0 0 285.307 1.635 40 30 CDEBRN C/C(=N/NC(=S)N1CCCC[C@@H]1C)c1cccc[n+]1[O-] ZINC000017138758 390222347 /nfs/dbraw/zinc/22/23/47/390222347.db2.gz JQXKSWRJMSLJTQ-HTEPKEGRSA-N 0 0 292.408 1.793 40 30 CDEBRN CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccc(OC)cc1 ZINC000096524545 390538908 /nfs/dbraw/zinc/53/89/08/390538908.db2.gz ILQAWGKQBLQGMJ-LZTQFINJSA-N 0 0 271.338 1.697 40 30 CDEBRN C=CCNC(=O)CCc1nc(-c2cccnc2)no1 ZINC000198483493 390897316 /nfs/dbraw/zinc/89/73/16/390897316.db2.gz DRSDWXSLLGQIHN-UHFFFAOYSA-N 0 0 258.281 1.366 40 30 CDEBRN C/C(=N\O)c1ccc2c(c1)OCCOCCOCCO2 ZINC000005638762 391531337 /nfs/dbraw/zinc/53/13/37/391531337.db2.gz GCRKULVOVRKEKU-RVDMUPIBSA-N 0 0 281.308 1.689 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 ZINC000225652981 393296726 /nfs/dbraw/zinc/29/67/26/393296726.db2.gz BMQOUGUGTFEICB-ILXRZTDVSA-N 0 0 293.388 1.916 40 30 CDEBRN O=[N+]([O-])c1cc(S(=O)(=O)OC[C@H]2CO2)ccc1Cl ZINC000001728513 169751459 /nfs/dbraw/zinc/75/14/59/169751459.db2.gz RLSNBCGWRKVRQC-ZCFIWIBFSA-N 0 0 293.684 1.352 40 30 CDEBRN CCNC(=S)N/N=C/c1cc2ccccc2[nH]c1=O ZINC000002521942 169801404 /nfs/dbraw/zinc/80/14/04/169801404.db2.gz FFECZUUITROYDX-OVCLIPMQSA-N 0 0 274.349 1.346 40 30 CDEBRN C=C[C@@H](C)NC(=S)NN=c1ncc(Cl)c[nH]1 ZINC000003130130 169858967 /nfs/dbraw/zinc/85/89/67/169858967.db2.gz GEYVVIUXERJWDG-ZCFIWIBFSA-N 0 0 257.750 1.496 40 30 CDEBRN CCCCOCCOCCOCCOC[C@H]1CO1 ZINC000005420287 170097270 /nfs/dbraw/zinc/09/72/70/170097270.db2.gz CVVHSWBUEPVIEJ-ZDUSSCGKSA-N 0 0 262.346 1.252 40 30 CDEBRN CNC(=NC#N)SCC(=O)c1ccc2c(c1)OCO2 ZINC000005674975 170126919 /nfs/dbraw/zinc/12/69/19/170126919.db2.gz AJAOQAZTNYYSOJ-UHFFFAOYSA-N 0 0 277.305 1.388 40 30 CDEBRN C=CCNC(=O)CCc1nc(-c2ccccc2)no1 ZINC000008074812 170317699 /nfs/dbraw/zinc/31/76/99/170317699.db2.gz DFIAWPWNKKIGSV-UHFFFAOYSA-N 0 0 257.293 1.971 40 30 CDEBRN C=CCn1nnc(NC(=O)c2ccc(C)c([N+](=O)[O-])c2)n1 ZINC000010010761 170394930 /nfs/dbraw/zinc/39/49/30/170394930.db2.gz IZOIBMNYMUHKCS-UHFFFAOYSA-N 0 0 288.267 1.328 40 30 CDEBRN CSC[C@H](C)NS(=O)(=O)c1ccc(C#N)cc1C ZINC000077392778 177262760 /nfs/dbraw/zinc/26/27/60/177262760.db2.gz BKPJAXXHKPGHAP-JTQLQIEISA-N 0 0 284.406 1.897 40 30 CDEBRN Cc1ccc(C(=O)O[C@H]2CCCC[C@H]2C#N)c(=O)[nH]1 ZINC000078612119 177359913 /nfs/dbraw/zinc/35/99/13/177359913.db2.gz MALRWBKPSYGSEP-JQWIXIFHSA-N 0 0 260.293 1.923 40 30 CDEBRN C#CCNC(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1 ZINC000079036884 177419159 /nfs/dbraw/zinc/41/91/59/177419159.db2.gz VYVXHSFVBWBJGF-GFCCVEGCSA-N 0 0 279.384 1.204 40 30 CDEBRN CC[C@H](C)n1nc(C(=O)N[C@@](C)(C#N)COC)cc1C ZINC000330721585 264024900 /nfs/dbraw/zinc/02/49/00/264024900.db2.gz CBJAZCYZYZLYGI-HZMBPMFUSA-N 0 0 278.356 1.821 40 30 CDEBRN C#CCOc1cc(C)nc2cc(C3CCOCC3)nn21 ZINC000072398329 276789523 /nfs/dbraw/zinc/78/95/23/276789523.db2.gz QWSHPKWOMILTNU-UHFFFAOYSA-N 0 0 271.320 1.944 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@H](C)[C@@H]12 ZINC000005493322 276877394 /nfs/dbraw/zinc/87/73/94/276877394.db2.gz YGMIBVIKXJJQQJ-GFAORKANSA-N 0 0 262.305 1.246 40 30 in-vitro CDEBRN N#CCCCS(=O)(=O)N1CC[C@H](Oc2cccnc2)C1 ZINC000132664886 329648243 /nfs/dbraw/zinc/64/82/43/329648243.db2.gz PSOFSEWTNMTGBR-ZDUSSCGKSA-N 0 0 295.364 1.168 40 30 CDEBRN CC(=O)C1=C(OCC2CCC2)C=S(C)(=O)N=C1 ZINC000218808400 333136669 /nfs/dbraw/zinc/13/66/69/333136669.db2.gz VRLCENXGHQZRND-QGZVFWFLSA-N 0 0 255.339 1.362 40 30 CDEBRN CCOC(=O)[C@H](Cc1c[nH]c2cc(OC)ccc12)[N+](=O)[O-] ZINC001772715342 1159457074 /nfs/dbraw/zinc/45/70/74/1159457074.db2.gz ZTBNIWUERXKFSU-ZDUSSCGKSA-N 0 0 292.291 1.927 40 30 CDEBRN C=CCOC(=O)c1cn(-c2cccc([N+](=O)[O-])c2)nn1 ZINC000067484330 518979850 /nfs/dbraw/zinc/97/98/50/518979850.db2.gz USRHXQOJDFPJTQ-UHFFFAOYSA-N 0 0 274.236 1.518 40 30 CDEBRN Cc1cnc(/C=N\NC(N)=S)c2cccc(N)c12 ZINC000005369584 525964966 /nfs/dbraw/zinc/96/49/66/525964966.db2.gz CKVSOKYEBQAXKF-SOFYXZRVSA-N 0 0 259.338 1.293 40 30 CDEBRN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@@H]1C[C@@H]1C ZINC000006640644 527932434 /nfs/dbraw/zinc/93/24/34/527932434.db2.gz QHQPCIZCMMZYFN-CWSCBRNRSA-N 0 0 252.314 1.240 40 30 CDEBRN C=CCNC(=O)c1cn(Cc2ccc(F)cc2)nn1 ZINC000067264092 1171450775 /nfs/dbraw/zinc/45/07/75/1171450775.db2.gz BJLILGAONPPFGJ-UHFFFAOYSA-N 0 0 260.272 1.381 40 30 CDEBRN Nc1nnnn1/N=C/c1ccc(-c2ccc([N+](=O)[O-])cc2)o1 ZINC000005579814 230369606 /nfs/dbraw/zinc/36/96/06/230369606.db2.gz QZLJEIVEPQFDFV-VGOFMYFVSA-N 0 0 299.250 1.306 40 30 CDEBRN O=C1C=CC(=O)C1c1cccc(C2C(=O)C=CC2=O)c1 ZINC000204013296 345573786 /nfs/dbraw/zinc/57/37/86/345573786.db2.gz ANQXFTRUBPAVNU-UHFFFAOYSA-N 0 0 266.252 1.270 40 30 CDEBRN CCn1cc([C@H]2CN(c3ccncc3C#N)CCO2)cn1 ZINC000225473523 136584722 /nfs/dbraw/zinc/58/47/22/136584722.db2.gz DDWRESJKZLKYRV-OAHLLOKOSA-N 0 0 283.335 1.748 40 30 CDEBRN CCCN1c2ccccc2/C(=N\NC(=S)NC)C1=O ZINC000136668782 348762277 /nfs/dbraw/zinc/76/22/77/348762277.db2.gz SADFALFXCMFQTC-RVDMUPIBSA-N 0 0 276.365 1.241 40 30 CDEBRN CCN1CCN(c2nn(-c3ccccc3C)nc2C#N)CC1 ZINC000256048062 350908361 /nfs/dbraw/zinc/90/83/61/350908361.db2.gz QLBDZYREBYUVJB-UHFFFAOYSA-N 0 0 296.378 1.589 40 30 CDEBRN C=CCn1c2ncn(C[C@@H](O)CC)c(=O)c2sc1=S ZINC000156294845 188254368 /nfs/dbraw/zinc/25/43/68/188254368.db2.gz SKJKOUANKQALEJ-QMMMGPOBSA-N 0 0 297.405 1.946 40 30 CDEBRN N#C[C@@H](C(=O)C(N)=O)c1ccc(Cl)cc1Cl ZINC000001613809 355942258 /nfs/dbraw/zinc/94/22/58/355942258.db2.gz UPNYJXRHAYIWKA-SSDOTTSWSA-N 0 0 257.076 1.655 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@@H](O)C(=O)C=C(C)[C@H]3C[C@@H]12 ZINC000072320075 356929359 /nfs/dbraw/zinc/92/93/59/356929359.db2.gz XAFJIIZCMNHLRS-WXCPYFSPSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN CCc1ccccc1NN=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000104124670 358947191 /nfs/dbraw/zinc/94/71/91/358947191.db2.gz QOWHYSNJZAUWIL-UHFFFAOYSA-N 0 0 288.307 1.067 40 30 CDEBRN C/N=C1/S/C(=C/c2ccc(OC)c(O)c2)C(=O)N1C ZINC000408930066 363699415 /nfs/dbraw/zinc/69/94/15/363699415.db2.gz RPVIITMVKIMUME-GYZZCKOYSA-N 0 0 278.333 1.933 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@H](C)[C@@]3(O)CCC(=O)[C@]3(C)C[C@@H]12 ZINC000005520642 360789025 /nfs/dbraw/zinc/78/90/25/360789025.db2.gz JPWMRQZYTCWJHW-ZPWMWOCISA-N 0 0 264.321 1.614 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000218318109 361200987 /nfs/dbraw/zinc/20/09/87/361200987.db2.gz CXCDZQGYXJZECS-MNOVXSKESA-N 0 0 280.736 1.884 40 30 CDEBRN C#C[C@H](NC(=O)N[C@@H](C)c1nnnn1C1CC1)C(C)C ZINC000225594601 361258002 /nfs/dbraw/zinc/25/80/02/361258002.db2.gz ABYPDETZLMARRR-ONGXEEELSA-N 0 0 276.344 1.026 40 30 CDEBRN CCc1nn2c(nnc(C#N)c2N)c1-c1cccs1 ZINC000102004545 364871513 /nfs/dbraw/zinc/87/15/13/364871513.db2.gz SORDQXNTCJZQBH-UHFFFAOYSA-N 0 0 270.321 1.699 40 30 CDEBRN CC(C)(C)OC(=O)N1CCC[C@H](OC[C@@H]2CO2)C1 ZINC000036473665 367282047 /nfs/dbraw/zinc/28/20/47/367282047.db2.gz YMJFIHFOWRJTCX-WDEREUQCSA-N 0 0 257.330 1.801 40 30 CDEBRN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225645635 370870866 /nfs/dbraw/zinc/87/08/66/370870866.db2.gz PFDMROVKLDUMQW-AVGNSLFASA-N 0 0 265.334 1.008 40 30 CDEBRN N#Cc1ccc(C(=O)N2CC[C@H](Oc3cccnn3)C2)cc1 ZINC000225413400 189750094 /nfs/dbraw/zinc/75/00/94/189750094.db2.gz RXDPZNXMHKVDDD-AWEZNQCLSA-N 0 0 294.314 1.642 40 30 CDEBRN CCOCCn1c(C#N)cc(N)c1OCCOC ZINC000225876238 189766806 /nfs/dbraw/zinc/76/68/06/189766806.db2.gz FLOMEPNEEXWPSS-UHFFFAOYSA-N 0 0 253.302 1.004 40 30 CDEBRN COCCn1nc(OCc2ccc(F)cc2)c(C#N)c1N ZINC000225838174 189765432 /nfs/dbraw/zinc/76/54/32/189765432.db2.gz FCWBTBVHZWPMJS-UHFFFAOYSA-N 0 0 290.298 1.701 40 30 CDEBRN CCOc1cc(C#N)cc(N)c1OCC(=O)N(CC)CC ZINC000223703516 370072854 /nfs/dbraw/zinc/07/28/54/370072854.db2.gz DUQVKRZAZONLDM-UHFFFAOYSA-N 0 0 291.351 1.786 40 30 CDEBRN C=C(C)COCCNC(=O)N1CCC[C@H]1[C@H]1CCCO1 ZINC000225459998 374439621 /nfs/dbraw/zinc/43/96/21/374439621.db2.gz ZJRXSPCMXPDFBR-UONOGXRCSA-N 0 0 282.384 1.932 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)CO)cc1 ZINC000225653133 375177878 /nfs/dbraw/zinc/17/78/78/375177878.db2.gz GYBJZYMZHPDJAM-KKUMJFAQSA-N 0 0 293.388 1.652 40 30 CDEBRN COCc1nn(Cc2ccccc2C)c(N)c1C#N ZINC000225844097 375217325 /nfs/dbraw/zinc/21/73/25/375217325.db2.gz KKIIDVIIQJQAMS-UHFFFAOYSA-N 0 0 256.309 1.840 40 30 CDEBRN CCOCCn1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865550 375221031 /nfs/dbraw/zinc/22/10/31/375221031.db2.gz BENBCMKFIZLDMG-UHFFFAOYSA-N 0 0 262.357 1.969 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1ccccc1 ZINC000057312757 375415419 /nfs/dbraw/zinc/41/54/19/375415419.db2.gz ZCWWWQHYSNNKIK-UKRRQHHQSA-N 0 0 272.348 1.898 40 30 CDEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)CC[C@H](S(C)(=O)=O)C1 ZINC000217941083 375764579 /nfs/dbraw/zinc/76/45/79/375764579.db2.gz UKFJLBQIKCTFRU-CABZTGNLSA-N 0 0 291.369 1.046 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1cccc(Cl)c1 ZINC000218588665 375859890 /nfs/dbraw/zinc/85/98/90/375859890.db2.gz VVACXPSTSWILHC-GARJFASQSA-N 0 0 258.726 1.666 40 30 CDEBRN C[C@@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C=CC(=O)[C@@]3(C)O[C@]231 ZINC000004984545 296263596 /nfs/dbraw/zinc/26/35/96/296263596.db2.gz GTDIWCITYRGAKM-ARTPZAEPSA-N 0 0 262.305 1.631 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000242723063 256697932 /nfs/dbraw/zinc/69/79/32/256697932.db2.gz YCMZQHZMGAQGRY-QJPTWQEYSA-N 0 0 283.736 1.559 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccccc1 ZINC000033551687 256797460 /nfs/dbraw/zinc/79/74/60/256797460.db2.gz YVKWUHGSGIEMOL-ZDUSSCGKSA-N 0 0 254.293 1.621 40 30 CDEBRN CNC(=S)N(C)/N=C(/CC(C)=O)c1ccccc1 ZINC000408723386 260029380 /nfs/dbraw/zinc/02/93/80/260029380.db2.gz UUYPXHSMFDGULP-QINSGFPZSA-N 0 0 263.366 1.806 40 30 CDEBRN O=c1ccnc(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)[nH]1 ZINC000005532891 391061252 /nfs/dbraw/zinc/06/12/52/391061252.db2.gz NRCNEDGJAOISFU-VUHPXSHOSA-N 0 0 251.311 1.491 40 30 CDEBRN CC(=O)N1CCC(OS(=O)(=O)c2ccc(C)cc2)CC1 ZINC000079436880 391320982 /nfs/dbraw/zinc/32/09/82/391320982.db2.gz WXRDAWFHZLGCQP-UHFFFAOYSA-N 0 0 297.376 1.711 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@H]12 ZINC000005493320 391525385 /nfs/dbraw/zinc/52/53/85/391525385.db2.gz YGMIBVIKXJJQQJ-OZIUKYKKSA-N 0 0 262.305 1.246 40 30 in-vitro CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2C ZINC000225671766 130813860 /nfs/dbraw/zinc/81/38/60/130813860.db2.gz ACNCHYRPBVDAHZ-UHFFFAOYSA-N 0 0 284.362 1.064 40 30 CDEBRN CC(N=Nc1ncccc1[N+](=O)[O-])c1cccnc1 ZINC000004945867 170043979 /nfs/dbraw/zinc/04/39/79/170043979.db2.gz NHFBDRURIXEZKZ-OQLLNIDSSA-N 0 0 257.253 1.643 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 ZINC000004982967 170048684 /nfs/dbraw/zinc/04/86/84/170048684.db2.gz ZVLOPMNVFLSSAA-FXTQTPBRSA-N 0 0 262.305 1.246 40 30 CDEBRN CC/C(C)=N\NC(=S)N/N=C1\C(=O)Nc2ccccc21 ZINC000005414676 170096435 /nfs/dbraw/zinc/09/64/35/170096435.db2.gz STHASSFGTDYNKF-NVNXTCNLSA-N 0 0 289.364 1.593 40 30 CDEBRN CCOC(=O)CO/N=C\C1=CC(=O)[C@H]2C[C@@H]1C2(C)C ZINC000005843353 170146594 /nfs/dbraw/zinc/14/65/94/170146594.db2.gz KLTWOVVNRHJQKX-AXAHTVNUSA-N 0 0 265.309 1.723 40 30 CDEBRN O=[S@]1OC[C@H](COc2ccc(Br)cc2)O1 ZINC000006221809 170183540 /nfs/dbraw/zinc/18/35/40/170183540.db2.gz ISUBASKMPFSHFW-BJOHPYRUSA-N 0 0 293.138 1.822 40 30 CDEBRN C=CCn1nnnc1NCc1cccc(OC)c1OC ZINC000007601905 170292779 /nfs/dbraw/zinc/29/27/79/170292779.db2.gz FGQYFGVWKMMNEW-UHFFFAOYSA-N 0 0 275.312 1.488 40 30 CDEBRN CN(C(=S)/N=C/N1CCOCC1)c1ccccc1 ZINC000016188790 170690063 /nfs/dbraw/zinc/69/00/63/170690063.db2.gz XIVIQSYPSLGVNI-SDNWHVSQSA-N 0 0 263.366 1.768 40 30 CDEBRN CC[C@@H](C)n1nc(C(=O)N[C@@](C)(C#N)COC)cc1C ZINC000330721588 264025111 /nfs/dbraw/zinc/02/51/11/264025111.db2.gz CBJAZCYZYZLYGI-YGRLFVJLSA-N 0 0 278.356 1.821 40 30 CDEBRN C#CCNC(=O)[C@H](NC(=O)Nc1ccccc1)C(C)C ZINC000045903192 423886728 /nfs/dbraw/zinc/88/67/28/423886728.db2.gz VLIXJXKUEQGZRH-CYBMUJFWSA-N 0 0 273.336 1.582 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@@]13CC[C@@](C)(O)[C@H]23 ZINC000299817556 276877474 /nfs/dbraw/zinc/87/74/74/276877474.db2.gz IFWNFKWDSMXFLK-JMDLWMOSSA-N 0 0 264.321 1.567 40 30 biogenic,in-vitro CDEBRN C=CCCC1(C2=CCCCC2)C(=O)NC(=O)NC1=O ZINC000001710423 276883501 /nfs/dbraw/zinc/88/35/01/276883501.db2.gz VOHJBEISGTULDH-UHFFFAOYSA-N 0 0 262.309 1.805 40 30 CDEBRN C=C[C@@H]1OCC[C@H]1C(=O)N1CCOc2ncc(C)cc21 ZINC000333915269 276919618 /nfs/dbraw/zinc/91/96/18/276919618.db2.gz YXFDLFKBGQFMEQ-YPMHNXCESA-N 0 0 274.320 1.707 40 30 CDEBRN Cn1nc(C2CC2)c(I)c1C#N ZINC000072339273 279398096 /nfs/dbraw/zinc/39/80/96/279398096.db2.gz UHBZHYJFZOFBFY-UHFFFAOYSA-N 0 0 273.077 1.774 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000072467759 327110854 /nfs/dbraw/zinc/11/08/54/327110854.db2.gz GJTQNRWCBHINSX-ZDUSSCGKSA-N 0 0 299.290 1.529 40 30 CDEBRN C=CCSC1=NN2CNc3ccccc3[C@@H]2C(=O)N1 ZINC000588229162 342494796 /nfs/dbraw/zinc/49/47/96/342494796.db2.gz JWTJXYPBVHBDTK-LLVKDONJSA-N 0 0 274.349 1.733 40 30 CDEBRN Cc1nccc(NC(=O)N2CCC[C@@H](n3cncn3)C2)n1 ZINC000330143893 282189437 /nfs/dbraw/zinc/18/94/37/282189437.db2.gz ZGEBQEKBWFMTNL-LLVKDONJSA-N 0 0 287.327 1.259 40 30 CDEBRN C#C[C@H](C)NS(=O)(=O)c1cccc(Br)c1 ZINC000167026579 362957533 /nfs/dbraw/zinc/95/75/33/362957533.db2.gz RGSPDNSCRFOBCF-QMMMGPOBSA-N 0 0 288.166 1.749 40 30 CDEBRN C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2Cc1cnn(C)c1 ZINC000107747196 186188988 /nfs/dbraw/zinc/18/89/88/186188988.db2.gz XCFCLMVDODEXQW-HRCADAONSA-N 0 0 291.395 1.602 40 30 CDEBRN Cc1cccc(-n2nc(C#N)c(N3CCOCC3)n2)c1 ZINC000256047741 350908082 /nfs/dbraw/zinc/90/80/82/350908082.db2.gz OHTABNXNNSAQPI-UHFFFAOYSA-N 0 0 269.308 1.284 40 30 CDEBRN N#CC1(c2ccc(C(=O)N3CCC[C@@H]3CO)cc2)CC1 ZINC000153889047 188109789 /nfs/dbraw/zinc/10/97/89/188109789.db2.gz AGRVODKMUGCBOS-CQSZACIVSA-N 0 0 270.332 1.839 40 30 CDEBRN C[C@H](C(=O)Nc1cccc(C#N)c1)N1C[C@H](C)O[C@@H](C)C1 ZINC000195547059 363454086 /nfs/dbraw/zinc/45/40/86/363454086.db2.gz ACTAZYQDBWVAMB-RWMBFGLXSA-N 0 0 287.363 1.994 40 30 CDEBRN COc1ccc(CC2=CC(=O)C(OC)=CC2=O)cc1 ZINC000001560400 355939124 /nfs/dbraw/zinc/93/91/24/355939124.db2.gz RKBLHWSEYXBECC-UHFFFAOYSA-N 0 0 258.273 1.846 40 30 CDEBRN Cc1nn(C)c(Cl)c1/C=N/OC(=O)NC(C)C ZINC000000159848 355892908 /nfs/dbraw/zinc/89/29/08/355892908.db2.gz RTMCMPHAPMVBQQ-LFYBBSHMSA-N 0 0 258.709 1.850 40 30 CDEBRN Cc1cc(N2CCN(C)CC2)nc(SCCC#N)n1 ZINC000005926564 356063399 /nfs/dbraw/zinc/06/33/99/356063399.db2.gz IXVUTPIVDKIXDQ-UHFFFAOYSA-N 0 0 277.397 1.543 40 30 CDEBRN Cn1c(C(=O)N2CC[C@H]3O[C@H]3C2)cc2cc(F)ccc21 ZINC000095097628 366516347 /nfs/dbraw/zinc/51/63/47/366516347.db2.gz OOKDZFQLODGDJD-KGLIPLIRSA-N 0 0 274.295 1.931 40 30 CDEBRN C=CCNC(=O)[C@@H](C)N1CCN(c2ccc(F)cc2)CC1 ZINC000057467025 359100035 /nfs/dbraw/zinc/10/00/35/359100035.db2.gz CYSZQDXLLXUIAR-CYBMUJFWSA-N 0 0 291.370 1.638 40 30 CDEBRN C=CCCC1([C@@H](C)CC)C(=O)NC(=S)NC1=O ZINC000016921245 361438111 /nfs/dbraw/zinc/43/81/11/361438111.db2.gz SDDQJRCPLZUPGS-QMMMGPOBSA-N 0 0 254.355 1.516 40 30 CDEBRN Cc1nc(N(C)N)c(C#N)c(C)c1Br ZINC000199552026 189683593 /nfs/dbraw/zinc/68/35/93/189683593.db2.gz NILZIUJSDYKQAP-UHFFFAOYSA-N 0 0 255.119 1.643 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000218318031 365463264 /nfs/dbraw/zinc/46/32/64/365463264.db2.gz CXCDZQGYXJZECS-GHMZBOCLSA-N 0 0 280.736 1.884 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(F)cc1 ZINC000218579533 367262266 /nfs/dbraw/zinc/26/22/66/367262266.db2.gz LFMUIXYSHJJYAH-SDDRHHMPSA-N 0 0 253.298 1.866 40 30 CDEBRN COC(=O)c1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1 ZINC000012562155 374538959 /nfs/dbraw/zinc/53/89/59/374538959.db2.gz VADBZONSDZUENG-OVCLIPMQSA-N 0 0 286.291 1.311 40 30 CDEBRN CCC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462079 374662270 /nfs/dbraw/zinc/66/22/70/374662270.db2.gz WHYAZNVQNLAXDA-UHFFFAOYSA-N 0 0 258.325 1.199 40 30 CDEBRN CC(C)(C)S(=O)(=O)CCNC(=O)c1cccc(C#N)c1 ZINC000079052043 374765273 /nfs/dbraw/zinc/76/52/73/374765273.db2.gz BVEXBCGDOKZHDL-UHFFFAOYSA-N 0 0 294.376 1.501 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)CO ZINC000225632882 375173909 /nfs/dbraw/zinc/17/39/09/375173909.db2.gz WVSXHUFUQSFFFC-FRRDWIJNSA-N 0 0 265.334 1.089 40 30 CDEBRN C=CCNC(=O)CN1CCN(c2ccccc2F)CC1 ZINC000057392093 375495695 /nfs/dbraw/zinc/49/56/95/375495695.db2.gz IHMVBPFVZRXUDC-UHFFFAOYSA-N 0 0 277.343 1.250 40 30 CDEBRN CC(=O)NC[C@H]1CN(Cc2cc(C#N)ccc2F)CCO1 ZINC000172183437 377339311 /nfs/dbraw/zinc/33/93/11/377339311.db2.gz WCIOZLIOHLNINQ-AWEZNQCLSA-N 0 0 291.326 1.034 40 30 CDEBRN C=CCO[C@H]1CN(C(=O)Cc2ccsc2)[C@@H]2COC[C@H]12 ZINC000096185015 378371369 /nfs/dbraw/zinc/37/13/69/378371369.db2.gz LFFDDHQLTIPQPY-MJBXVCDLSA-N 0 0 293.388 1.719 40 30 CDEBRN C#CCCNS(=O)(=O)c1cc(Cl)ccc1C ZINC000070640810 379428919 /nfs/dbraw/zinc/42/89/19/379428919.db2.gz WBFRIDBMYGBLMU-UHFFFAOYSA-N 0 0 257.742 1.950 40 30 CDEBRN C=CCOCc1cc(N)ccc1OCCN1CCOCC1 ZINC000072191350 390416248 /nfs/dbraw/zinc/41/62/48/390416248.db2.gz UJYGJLWVLDAFGS-UHFFFAOYSA-N 0 0 292.379 1.682 40 30 CDEBRN COc1ccc(/C(=N\[O-])[C@@H](C)S(C)(=O)=O)cc1 ZINC000096524506 390538972 /nfs/dbraw/zinc/53/89/72/390538972.db2.gz ADGDBWXLOYRQEL-RWKJSZNZSA-N 0 0 257.311 1.307 40 30 CDEBRN C[C@H]1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)C=CC(=O)[C@@]3(C)O[C@]231 ZINC000004984543 299699000 /nfs/dbraw/zinc/69/90/00/299699000.db2.gz GTDIWCITYRGAKM-IKZBRSCGSA-N 0 0 262.305 1.631 40 30 CDEBRN CC(C)C1=C[C@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000005008164 170054621 /nfs/dbraw/zinc/05/46/21/170054621.db2.gz NNJVNLPLCPAMGR-VIFPVBQESA-N 0 0 263.219 1.395 40 30 CDEBRN CCC1N=NC(=S)N1N=Cc1ccc(C(=O)OC)cc1 ZINC000005410347 170095617 /nfs/dbraw/zinc/09/56/17/170095617.db2.gz MYSQUUJMNRDVCQ-RIYZIHGNSA-N 0 0 290.348 1.798 40 30 CDEBRN C#CCNc1c(C(C)=O)nnn1-c1ccc(F)cc1 ZINC000072373529 176384677 /nfs/dbraw/zinc/38/46/77/176384677.db2.gz ILMGYRDKAONDRB-UHFFFAOYSA-N 0 0 258.256 1.654 40 30 CDEBRN CCOC(=O)Cn1c(C)c(Br)cc1C#N ZINC000078405595 177338607 /nfs/dbraw/zinc/33/86/07/177338607.db2.gz RFETZNZXQXJNRO-UHFFFAOYSA-N 0 0 271.114 1.994 40 30 CDEBRN C=CCNC(=O)[C@@]1(C)Sc2ccccc2N(C)C1=O ZINC000040774494 276902196 /nfs/dbraw/zinc/90/21/96/276902196.db2.gz NBTLVMWQCPYGJJ-CQSZACIVSA-N 0 0 276.361 1.816 40 30 CDEBRN C=C[C@H](C)NC(=S)NNc1ccnc(SC)n1 ZINC000005671433 276922393 /nfs/dbraw/zinc/92/23/93/276922393.db2.gz BCLCHSXBHOGXHA-ZETCQYMHSA-N 0 0 269.399 1.564 40 30 CDEBRN C=CC[C@]1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O ZINC000001530929 277891601 /nfs/dbraw/zinc/89/16/01/277891601.db2.gz NZXKDOXHBHYTKP-HZMBPMFUSA-N 0 0 262.309 1.307 40 30 fda CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000006634400 482652424 /nfs/dbraw/zinc/65/24/24/482652424.db2.gz BNDSYBMTOPVMBC-GFCCVEGCSA-N 0 0 290.279 1.398 40 30 CDEBRN C(=Nn1cnnc1N=NCc1ccco1)c1ccco1 ZINC000004565100 527473220 /nfs/dbraw/zinc/47/32/20/527473220.db2.gz IFBKXPRBTVLHIR-KUADPSCUSA-N 0 0 270.252 1.792 40 30 CDEBRN CN1C(=O)C(=NNc2ccc(Cl)cc2)C(=O)N(C)C1=O ZINC000001721123 1174242540 /nfs/dbraw/zinc/24/25/40/1174242540.db2.gz GREMIIHLBRVIMW-UHFFFAOYSA-N 0 0 294.698 1.158 40 30 CDEBRN C=CCN1CCN(C(=O)N(C)C)Cc2cccnc21 ZINC000096060966 185083092 /nfs/dbraw/zinc/08/30/92/185083092.db2.gz FZQBBPXGGJPIKF-UHFFFAOYSA-N 0 0 260.341 1.571 40 30 CDEBRN C#CCNC(=O)N1CCC[C@@H](CNC(=O)C(C)(C)C)C1 ZINC000079036881 361920618 /nfs/dbraw/zinc/92/06/18/361920618.db2.gz VYVXHSFVBWBJGF-LBPRGKRZSA-N 0 0 279.384 1.204 40 30 CDEBRN CCOCCOc1c(N)cc(C#N)n1CCOC ZINC000225876735 362122495 /nfs/dbraw/zinc/12/24/95/362122495.db2.gz XGJGAAWYOMQJHJ-UHFFFAOYSA-N 0 0 253.302 1.004 40 30 CDEBRN C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H](O)CC[C@@H](O)[C@H]12 ZINC000254736432 362463018 /nfs/dbraw/zinc/46/30/18/362463018.db2.gz AOMIEBNQFOURPP-ZSAUSMIDSA-N 0 0 250.338 1.824 40 30 CDEBRN CCOc1ccccc1OCCOS(C)(=O)=O ZINC000034525472 345783536 /nfs/dbraw/zinc/78/35/36/345783536.db2.gz FKLQNFXTDRYXEV-UHFFFAOYSA-N 0 0 260.311 1.440 40 30 CDEBRN C=CCNc1nn(-c2ccc(OC)cc2)nc1C#N ZINC000256046678 346761897 /nfs/dbraw/zinc/76/18/97/346761897.db2.gz HMUOVKJKCMVRLS-UHFFFAOYSA-N 0 0 255.281 1.745 40 30 CDEBRN CCN(CC)c1nn(-c2cccc(OC)c2)nc1C#N ZINC000256046247 350907981 /nfs/dbraw/zinc/90/79/81/350907981.db2.gz DSLSYSRPJCBDEH-UHFFFAOYSA-N 0 0 271.324 1.994 40 30 CDEBRN NC(=S)NNC=C(C=Nc1ccccc1)[N+](=O)[O-] ZINC000017215056 356457153 /nfs/dbraw/zinc/45/71/53/356457153.db2.gz XZBKKILPLFPMQU-XGLIJBRHSA-N 0 0 265.298 1.447 40 30 CDEBRN N#Cc1ccc(NC(=O)c2cnc3sccn3c2=O)cc1 ZINC000015512109 283177804 /nfs/dbraw/zinc/17/78/04/283177804.db2.gz YQMVOBPGOXRKME-UHFFFAOYSA-N 0 0 296.311 1.880 40 30 CDEBRN O=C(/C=C/c1cccc([N+](=O)[O-])c1)ON1C(=O)CCC1=O ZINC000100481676 356660400 /nfs/dbraw/zinc/66/04/00/356660400.db2.gz KUXYVMDKRJAYPQ-QPJJXVBHSA-N 0 0 290.231 1.215 40 30 CDEBRN CSc1ccc(CN=Nc2nnc(C)n2N)cc1 ZINC000033765447 356807437 /nfs/dbraw/zinc/80/74/37/356807437.db2.gz YSMVKGJRSQFPDL-QPEQYQDCSA-N 0 0 262.342 1.468 40 30 CDEBRN Cc1ccc(NN=C2C(=O)NN=C2C(F)(F)F)cc1 ZINC000100355127 358827838 /nfs/dbraw/zinc/82/78/38/358827838.db2.gz OWIZNCHTCLOJFB-UHFFFAOYSA-N 0 0 270.214 1.811 40 30 CDEBRN Cc1nc(C#N)c(C#N)n1Cc1ccc(F)c(C#N)c1 ZINC000135490595 359004135 /nfs/dbraw/zinc/00/41/35/359004135.db2.gz ONABETBKFZKNOT-UHFFFAOYSA-N 0 0 265.251 1.994 40 30 CDEBRN C#C[C@@H](NC(=O)N[C@H](C)c1nnnn1C1CC1)C(C)C ZINC000225594573 360419696 /nfs/dbraw/zinc/41/96/96/360419696.db2.gz ABYPDETZLMARRR-MWLCHTKSSA-N 0 0 276.344 1.026 40 30 CDEBRN C=C(C)[C@H](O)[C@H](O)c1c(OC)ccc2ccc(=O)oc21 ZINC000001649871 361467312 /nfs/dbraw/zinc/46/73/12/361467312.db2.gz DKEANOQWICTXTP-UONOGXRCSA-N 0 0 276.288 1.772 40 30 biogenic,in-vitro CDEBRN CCOC(=O)C=C(C)NNS(=O)(=O)c1ccc(C)cc1 ZINC000016932950 363932668 /nfs/dbraw/zinc/93/26/68/363932668.db2.gz OKOCJGPSMJXEBE-SDNWHVSQSA-N 0 0 298.364 1.602 40 30 CDEBRN C=CCn1c(=O)c2c3c(cnc2n(CC)c1=O)C(=O)CCC3 ZINC000022610541 364463676 /nfs/dbraw/zinc/46/36/76/364463676.db2.gz HZYQSOATTZJMCO-UHFFFAOYSA-N 0 0 299.330 1.283 40 30 CDEBRN C=C(C)CN1CCN([C@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000079035348 374760617 /nfs/dbraw/zinc/76/06/17/374760617.db2.gz LAJADQANQOPFTF-KRWDZBQOSA-N 0 0 299.418 1.986 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@H]1C=O ZINC000218651758 374954410 /nfs/dbraw/zinc/95/44/10/374954410.db2.gz YBBDUTHAQPKKSK-WOPDTQHZSA-N 0 0 256.298 1.541 40 30 CDEBRN Cn1ccnc1Cn1c(C#N)cc(N)c1Br ZINC000225889454 375225796 /nfs/dbraw/zinc/22/57/96/375225796.db2.gz YIYOKIPFZIKDKS-UHFFFAOYSA-N 0 0 280.129 1.486 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217984718 375771195 /nfs/dbraw/zinc/77/11/95/375771195.db2.gz XBTYTQXTKBBZLR-OCCSQVGLSA-N 0 0 293.344 1.614 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218142657 375795710 /nfs/dbraw/zinc/79/57/10/375795710.db2.gz FSQXCUXYKLTCKP-TVYUQYBPSA-N 0 0 279.317 1.456 40 30 CDEBRN C=CCN1CC[C@]2(CCCN(c3ccc(C)nn3)C2)C1=O ZINC000096224112 378389859 /nfs/dbraw/zinc/38/98/59/378389859.db2.gz HRYKXKYIEDZTHD-INIZCTEOSA-N 0 0 286.379 1.790 40 30 CDEBRN COc1ccc(C(=O)/C=C/N2CCOCC2)cc1OC ZINC000032194242 390348449 /nfs/dbraw/zinc/34/84/49/390348449.db2.gz YAHXIBIDWYPJSI-AATRIKPKSA-N 0 0 277.320 1.732 40 30 CDEBRN C=CCOC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1ccc[nH]1 ZINC000096249995 390984592 /nfs/dbraw/zinc/98/45/92/390984592.db2.gz XKYGKYZMSZRJBJ-AEGPPILISA-N 0 0 290.363 1.837 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218355386 130768294 /nfs/dbraw/zinc/76/82/94/130768294.db2.gz UCFZAHLAQOZEMF-RYUDHWBXSA-N 0 0 278.308 1.760 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000033680181 392706246 /nfs/dbraw/zinc/70/62/46/392706246.db2.gz FDWSIYQMYITYET-JTQLQIEISA-N 0 0 296.308 1.156 40 30 CDEBRN CCOC(=O)[C@@H]1C[C@H](C)[C@](C#N)(S(=O)(=O)CC)C1 ZINC000242463749 393120182 /nfs/dbraw/zinc/12/01/82/393120182.db2.gz DIVQBPDQSUGLSF-UMNHJUIQSA-N 0 0 273.354 1.293 40 30 CDEBRN COC1=C[C@H]2C=CC=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000104283900 292151063 /nfs/dbraw/zinc/15/10/63/292151063.db2.gz XAMYQEYWNHXOGW-NEPJUHHUSA-N 0 0 262.272 1.956 40 30 CDEBRN COc1ccc(/C=N/N2CCOCC2)cc1OC ZINC000005514145 170106883 /nfs/dbraw/zinc/10/68/83/170106883.db2.gz FJZRURSRMWZWTF-GXDHUFHOSA-N 0 0 250.298 1.370 40 30 CDEBRN CNC(=S)N/N=C/c1ccc(OC)c(OC)c1OC ZINC000005566395 170114122 /nfs/dbraw/zinc/11/41/22/170114122.db2.gz RFTYHLZLOBIITG-VGOFMYFVSA-N 0 0 283.353 1.140 40 30 CDEBRN C=CC[NH2+][C@@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000006312938 170190223 /nfs/dbraw/zinc/19/02/23/170190223.db2.gz HIAZLHKTURSTIP-NSHDSACASA-N 0 0 282.727 1.897 40 30 CDEBRN COc1cc2c(cc1OC)CN(C(=O)CS)CC2 ZINC000020228774 171093347 /nfs/dbraw/zinc/09/33/47/171093347.db2.gz QQPSHKQLPLSFTP-UHFFFAOYSA-N 0 0 267.350 1.518 40 30 CDEBRN C=CCNS(=O)(=O)c1cc2c(c(C)c1)NC(=O)C2(C)C ZINC000071196023 176076275 /nfs/dbraw/zinc/07/62/75/176076275.db2.gz DHMBKLALAYLYCJ-UHFFFAOYSA-N 0 0 294.376 1.689 40 30 CDEBRN C=CCNC(=O)Nc1ccc([S@](C)=O)c(F)c1 ZINC000080129776 177613570 /nfs/dbraw/zinc/61/35/70/177613570.db2.gz MBEOETJDWVMHRE-QGZVFWFLSA-N 0 0 256.302 1.871 40 30 CDEBRN O=C(NCCN1C(=O)CCCC1=O)c1ccsc1 ZINC000330886272 264063390 /nfs/dbraw/zinc/06/33/90/264063390.db2.gz DPBUIRFWHZUZPF-UHFFFAOYSA-N 0 0 266.322 1.592 40 30 CDEBRN C=CCNC(=O)C(=O)NCc1cccc(Cl)c1 ZINC000408706768 526521851 /nfs/dbraw/zinc/52/18/51/526521851.db2.gz DKXVQNZNVVJMRB-UHFFFAOYSA-N 0 0 252.701 1.258 40 30 CDEBRN C#C[C@H](NC(=O)NC[C@H](C)Cn1cccn1)C(C)C ZINC000225590254 527394234 /nfs/dbraw/zinc/39/42/34/527394234.db2.gz YRLYHBCBRXUPII-STQMWFEESA-N 0 0 262.357 1.476 40 30 CDEBRN COc1ccc(N2CCN(C(=O)C3(C#N)CC3)CC2)cc1 ZINC000156022283 536677119 /nfs/dbraw/zinc/67/71/19/536677119.db2.gz QHRGJWJZZWYBBV-UHFFFAOYSA-N 0 0 285.347 1.648 40 30 CDEBRN CC(C)Oc1ccc(/C=N/NC(N)=S)c(O)c1 ZINC000108295600 348761446 /nfs/dbraw/zinc/76/14/46/348761446.db2.gz FQRPTMMWWYHOMB-AWNIVKPZSA-N 0 0 253.327 1.347 40 30 CDEBRN Cc1cccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1C ZINC000256046359 350908076 /nfs/dbraw/zinc/90/80/76/350908076.db2.gz FLOJKSIQZALZOA-UHFFFAOYSA-N 0 0 296.378 1.508 40 30 CDEBRN C=C(C)CN(CC)C(=O)C(=O)Nc1cnn(CC)c1 ZINC000154672878 188156439 /nfs/dbraw/zinc/15/64/39/188156439.db2.gz ZNCNTWYHFCZSID-UHFFFAOYSA-N 0 0 264.329 1.266 40 30 CDEBRN C=C(C)CNC(=O)NCc1cccc(C(=O)NCC)c1 ZINC000156418317 188261143 /nfs/dbraw/zinc/26/11/43/188261143.db2.gz BYCMIVLZPZYRAY-UHFFFAOYSA-N 0 0 275.352 1.812 40 30 CDEBRN COC(=O)[C@H](C)OS(=O)(=O)c1ccc(C)cc1 ZINC000002557979 355975401 /nfs/dbraw/zinc/97/54/01/355975401.db2.gz ATFXADBXZLGFJY-VIFPVBQESA-N 0 0 258.295 1.262 40 30 CDEBRN CO[C@H]1CC[C@@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000001768264 355951533 /nfs/dbraw/zinc/95/15/33/355951533.db2.gz RDPXBOVKKSDRCJ-QWRGUYRKSA-N 0 0 256.265 1.068 40 30 CDEBRN COc1ccc(C(=O)ON=C2CCN(C(C)=O)CC2)cc1 ZINC000408606653 356020249 /nfs/dbraw/zinc/02/02/49/356020249.db2.gz JOCYRYPFYNIKFR-UHFFFAOYSA-N 0 0 290.319 1.850 40 30 CDEBRN CCO/C(CC(N)=O)=N/Nc1ccccc1[N+](=O)[O-] ZINC000016681944 356444636 /nfs/dbraw/zinc/44/46/36/356444636.db2.gz XXZJANYSLNSVIP-SDNWHVSQSA-N 0 0 266.257 1.232 40 30 CDEBRN CC(=O)OCCC1S/C(=N/N=C/c2ccco2)NC1=O ZINC000016805880 356447287 /nfs/dbraw/zinc/44/72/87/356447287.db2.gz MQTYYAXHNRKJDD-SRMXYGTFSA-N 0 0 295.320 1.154 40 30 CDEBRN N=C(NN=Cc1ccccc1)C(=N)NN=Cc1ccccc1 ZINC000104189810 358950397 /nfs/dbraw/zinc/95/03/97/358950397.db2.gz RUQLXPSGWIJJEC-YZLQMOBTSA-N 0 0 292.346 1.769 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1C#N ZINC000218465791 359054484 /nfs/dbraw/zinc/05/44/84/359054484.db2.gz JXIIPOOIDZFKMM-VWYCJHECSA-N 0 0 255.726 1.990 40 30 CDEBRN CCOC(=O)c1cc(-c2cccs2)nn(CC#N)c1=O ZINC000225964155 359636076 /nfs/dbraw/zinc/63/60/76/359636076.db2.gz FIGRIKJCMKUDOG-UHFFFAOYSA-N 0 0 289.316 1.672 40 30 CDEBRN CNC(=S)N/N=C(\C)c1cnc2ccccc2n1 ZINC000016137158 283494459 /nfs/dbraw/zinc/49/44/59/283494459.db2.gz ROCNABFUKVKNMU-LZYBPNLTSA-N 0 0 259.338 1.448 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)CO)cc1 ZINC000225653079 367558713 /nfs/dbraw/zinc/55/87/13/367558713.db2.gz GYBJZYMZHPDJAM-ZNMIVQPWSA-N 0 0 293.388 1.652 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)CO ZINC000225635973 375175387 /nfs/dbraw/zinc/17/53/87/375175387.db2.gz OUNXBPCSWYILCM-MELADBBJSA-N 0 0 295.360 1.098 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)COC ZINC000225656903 375177309 /nfs/dbraw/zinc/17/73/09/375177309.db2.gz SMXICOHQYLQYDV-HZSPNIEDSA-N 0 0 297.351 1.883 40 30 CDEBRN CCN1C(=O)[C@H](C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975291 285175777 /nfs/dbraw/zinc/17/57/77/285175777.db2.gz DMWDUPRRXSLUMG-XRNDOFNESA-N 0 0 298.389 1.715 40 30 CDEBRN C/C(=N\NC(=S)N1C[C@@H](C)O[C@@H](C)C1)c1ncccn1 ZINC000016942026 390221189 /nfs/dbraw/zinc/22/11/89/390221189.db2.gz ZMEGJZLLEJEIKR-URSMFNBTSA-N 0 0 293.396 1.184 40 30 CDEBRN NC1O[C@@H](c2cccc(Br)c2)C(=O)C1=O ZINC000072206603 390614930 /nfs/dbraw/zinc/61/49/30/390614930.db2.gz LWGRVFXDZMPSCJ-VIFPVBQESA-N 0 0 270.082 1.775 40 30 CDEBRN O=C1Nc2c(cccc2F)C1=NNc1ccccn1 ZINC000223760716 391931455 /nfs/dbraw/zinc/93/14/55/391931455.db2.gz QDPACKGMKKPLTB-UHFFFAOYSA-N 0 0 256.240 1.989 40 30 CDEBRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 ZINC000242723250 391944957 /nfs/dbraw/zinc/94/49/57/391944957.db2.gz YIQGUVSTHMTJAK-UPJWGTAASA-N 0 0 263.318 1.214 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217984546 130764094 /nfs/dbraw/zinc/76/40/94/130764094.db2.gz XBTYTQXTKBBZLR-JSGCOSHPSA-N 0 0 293.344 1.614 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218414293 130768709 /nfs/dbraw/zinc/76/87/09/130768709.db2.gz KOILCMMVQXPUNI-WOPDTQHZSA-N 0 0 284.768 1.462 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C=O ZINC000225632716 393197671 /nfs/dbraw/zinc/19/76/71/393197671.db2.gz HSGZMAKLPZLPIZ-JHJVBQTASA-N 0 0 263.318 1.296 40 30 CDEBRN CC1=C2[C@H](CC1=O)[C@@H](O)[C@H]1[C@@H](C[C@@H]2C)OC(=O)[C@H]1C ZINC000004900016 170038124 /nfs/dbraw/zinc/03/81/24/170038124.db2.gz ONBOKCYOFJJLFE-KDBBNKJUSA-N 0 0 264.321 1.470 40 30 CDEBRN N#CCCSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N ZINC000004987684 170049662 /nfs/dbraw/zinc/04/96/62/170049662.db2.gz YUEOEFUFXLFQSA-UHFFFAOYSA-N 0 0 278.318 1.568 40 30 CDEBRN CC(C)C1=C[C@@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000005008155 170054687 /nfs/dbraw/zinc/05/46/87/170054687.db2.gz NNJVNLPLCPAMGR-SECBINFHSA-N 0 0 263.219 1.395 40 30 CDEBRN C=CCNC(=S)NN=c1nc(SC)[nH]cc1OC ZINC000005671309 170126400 /nfs/dbraw/zinc/12/64/00/170126400.db2.gz AAJCDMLHAQVBEV-UHFFFAOYSA-N 0 0 285.398 1.184 40 30 CDEBRN CC(=O)Oc1ccc2ccnc(/C=N/NC(N)=S)c2c1 ZINC000005712418 170132315 /nfs/dbraw/zinc/13/23/15/170132315.db2.gz ZOOWQQFJTZUUNP-FRKPEAEDSA-N 0 0 288.332 1.327 40 30 CDEBRN N#Cc1nc(NCC2(O)CCOCC2)ccc1Cl ZINC000077217616 177236006 /nfs/dbraw/zinc/23/60/06/177236006.db2.gz ALIHGRFBKSXFNZ-UHFFFAOYSA-N 0 0 267.716 1.560 40 30 CDEBRN CCc1ccccc1CNS(=O)(=O)CCCC#N ZINC000077398585 177263160 /nfs/dbraw/zinc/26/31/60/177263160.db2.gz NDNGEVMNNULRLN-UHFFFAOYSA-N 0 0 266.366 1.972 40 30 CDEBRN C#CCNC(=O)[C@@H](Cc1ccccc1)N1CCCOC1=O ZINC000078418854 177339940 /nfs/dbraw/zinc/33/99/40/177339940.db2.gz JBGGWTCFQCSIAP-CQSZACIVSA-N 0 0 286.331 1.189 40 30 CDEBRN CS(=O)(=O)NCCCNc1ccc(C#N)c(Cl)c1 ZINC000078874266 177399175 /nfs/dbraw/zinc/39/91/75/177399175.db2.gz DWKBCWWRCYUPLI-UHFFFAOYSA-N 0 0 287.772 1.563 40 30 CDEBRN Cc1cc(C)nc(NC(=S)N/N=C/c2ccccn2)n1 ZINC000006484669 278683757 /nfs/dbraw/zinc/68/37/57/278683757.db2.gz LLDWXQNDKZBKER-OVCLIPMQSA-N 0 0 286.364 1.809 40 30 CDEBRN CC1=C2C=C(CO)[C@@H](CO)CC[C@]2(C)CCC1=O ZINC000031166336 281667582 /nfs/dbraw/zinc/66/75/82/281667582.db2.gz DPBOXKYWJVXMAW-IAQYHMDHSA-N 0 0 250.338 1.993 40 30 biogenic,in-vitro CDEBRN C[C@@]1(c2ccc(Cl)cc2Cl)NCC(=O)N1O ZINC000004809306 289214289 /nfs/dbraw/zinc/21/42/89/289214289.db2.gz GFDVXWGDUZDBRX-SNVBAGLBSA-N 0 0 261.108 1.987 40 30 CDEBRN C=CCN(CC=C)Cn1nc2c3ccccc3ncn2c1=O ZINC000057467166 518770778 /nfs/dbraw/zinc/77/07/78/518770778.db2.gz WIGDDFRKAPYYRC-UHFFFAOYSA-N 0 0 295.346 1.676 40 30 CDEBRN CC(=O)NC(C)(C)c1noc(CCc2ccnn2C)n1 ZINC000329692499 527540410 /nfs/dbraw/zinc/54/04/10/527540410.db2.gz WMYNKULTFNYCRC-UHFFFAOYSA-N 0 0 277.328 1.800 40 30 CDEBRN Nn1cnnc1N=NCc1ccccc1C(F)(F)F ZINC000012473819 527585696 /nfs/dbraw/zinc/58/56/96/527585696.db2.gz VUEXWIIFJZQXHX-WCSRMQSCSA-N 0 0 270.218 1.457 40 30 CDEBRN C=CCN1CC(=O)N(c2ccc3c(n2)CCC3)C1=O ZINC000840906401 618676755 /nfs/dbraw/zinc/67/67/55/618676755.db2.gz YGCGKGQTLAPRAS-UHFFFAOYSA-N 0 0 257.293 1.525 40 30 CDEBRN CCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)CO2 ZINC000004898670 136394245 /nfs/dbraw/zinc/39/42/45/136394245.db2.gz YCTREENNBQSIFL-UHFFFAOYSA-N 0 0 260.249 1.112 40 30 CDEBRN CC(=O)N1CCC(=NOC(=O)c2ccco2)CC1 ZINC000408612475 356023205 /nfs/dbraw/zinc/02/32/05/356023205.db2.gz WDSNITUZYZVKAD-UHFFFAOYSA-N 0 0 250.254 1.435 40 30 CDEBRN Cc1cc(N2CCN(C)CC2)nc(SC[C@H]2CO2)n1 ZINC000006189375 356069672 /nfs/dbraw/zinc/06/96/72/356069672.db2.gz UBZMDNPKIGRJNP-LLVKDONJSA-N 0 0 280.397 1.028 40 30 CDEBRN NC(=S)N/N=C\C=C\c1ccccc1[N+](=O)[O-] ZINC000015015517 356404330 /nfs/dbraw/zinc/40/43/30/356404330.db2.gz CJSIZJNNKRCHQQ-FMVMLBDOSA-N 0 0 250.283 1.427 40 30 CDEBRN CC(=O)C1=C(O)C(=O)O[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000036611419 356407915 /nfs/dbraw/zinc/40/79/15/356407915.db2.gz BJFSSBYXYIEXQC-NSHDSACASA-N 0 0 263.205 1.594 40 30 CDEBRN N#CCc1ccc(/N=N/c2c(N)nc(N)nc2N)cc1 ZINC000018067863 356466781 /nfs/dbraw/zinc/46/67/81/356466781.db2.gz RGMXQHQDSZBUSK-FMQUCBEESA-N 0 0 268.284 1.705 40 30 CDEBRN C[C@H]1SC(/N=C/c2ccc(N(C)C)cc2)=NNC1=O ZINC000000041043 358012542 /nfs/dbraw/zinc/01/25/42/358012542.db2.gz HJCWHNGDEWZBJF-MBBDXHFBSA-N 0 0 276.365 1.694 40 30 CDEBRN O=C1CC(=O)C(Br)=C1Br ZINC000100488750 358830773 /nfs/dbraw/zinc/83/07/73/358830773.db2.gz QSAOJLXFMVFXFP-UHFFFAOYSA-N 0 0 253.877 1.530 40 30 CDEBRN O=C1COC(CO)=CC1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000100525835 358831742 /nfs/dbraw/zinc/83/17/42/358831742.db2.gz HPLJDMPYMGWYQM-AWPGEDEESA-N 0 0 292.251 1.310 40 30 CDEBRN Nc1[nH]c(=S)[nH]c(=O)c1N=Cc1ccc2c(c1)OCO2 ZINC000104195538 358951381 /nfs/dbraw/zinc/95/13/81/358951381.db2.gz PQCHANYBXQLADA-CPSFFCFKSA-N 0 0 290.304 1.532 40 30 CDEBRN C=CCN(CC=C)C(=O)[C@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000104184082 360802668 /nfs/dbraw/zinc/80/26/68/360802668.db2.gz MOOWMUNTBJBNOB-FHUSYTEZSA-N 0 0 261.321 1.385 40 30 CDEBRN C=CCSc1n[n+]2cnc3ccccc3c2c(=O)[n-]1 ZINC000588227013 364860425 /nfs/dbraw/zinc/86/04/25/364860425.db2.gz FQTLOTJMMPPICA-UHFFFAOYSA-O 0 0 271.325 1.335 40 30 CDEBRN O=C1[C@@H]2C/C(=N\O)CC[C@@H]2C(=O)N1C1CCCCC1 ZINC000106894697 364868970 /nfs/dbraw/zinc/86/89/70/364868970.db2.gz BCRFUBDKKLLIST-WVJJYJRESA-N 0 0 264.325 1.934 40 30 CDEBRN CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C(C)C)CCS1 ZINC000076073879 366968184 /nfs/dbraw/zinc/96/81/84/366968184.db2.gz BPDMNASQHWMMOM-OCCSQVGLSA-N 0 0 283.441 1.868 40 30 CDEBRN N#Cc1cc(N)c(Br)n1C[C@H]1CCCO1 ZINC000225889433 189767263 /nfs/dbraw/zinc/76/72/63/189767263.db2.gz MANBFAACAYHGSL-MRVPVSSYSA-N 0 0 270.130 1.883 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]1(O)CO ZINC000253388210 373680992 /nfs/dbraw/zinc/68/09/92/373680992.db2.gz YMOQABSTCGJNMC-RJZRQDKASA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN C[C@@H](C#N)NC(=O)CCn1c2ccccc2oc1=O ZINC000079297884 373955396 /nfs/dbraw/zinc/95/53/96/373955396.db2.gz KALXHGDTWLWUJO-VIFPVBQESA-N 0 0 259.265 1.013 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225651104 375177712 /nfs/dbraw/zinc/17/77/12/375177712.db2.gz ZYYLIJAKLBWQIW-GRYCIOLGSA-N 0 0 285.752 1.353 40 30 CDEBRN CCc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 ZINC000225859457 375219385 /nfs/dbraw/zinc/21/93/85/375219385.db2.gz AGGIHIWLPKHOGQ-UHFFFAOYSA-N 0 0 274.368 1.907 40 30 CDEBRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218245393 375809737 /nfs/dbraw/zinc/80/97/37/375809737.db2.gz SIIZQNFVMYNENJ-VXGBXAGGSA-N 0 0 260.318 1.539 40 30 CDEBRN C=CCO[C@H]1CO[C@]2(C1)CCCN(c1ncccn1)C2 ZINC000096223576 378390215 /nfs/dbraw/zinc/39/02/15/378390215.db2.gz SRYWWYBCPSASPY-HIFRSBDPSA-N 0 0 275.352 1.807 40 30 CDEBRN C#CCNC(=O)c1c(-c2cccnc2)noc1[C@H](C)O ZINC000253407993 533175276 /nfs/dbraw/zinc/17/52/76/533175276.db2.gz WZUBEDPZPZMAQF-VIFPVBQESA-N 0 0 271.276 1.153 40 30 biogenic,in-vitro CDEBRN N#C[C@H]1CCC[C@@H](C#N)N1CN1[C@H](C#N)CCC[C@H]1C#N ZINC000019319095 256810295 /nfs/dbraw/zinc/81/02/95/256810295.db2.gz LUUNTDPLVOCMFP-ZQDZILKHSA-N 0 0 282.351 1.484 40 30 CDEBRN C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(C)o3)C[C@H]21 ZINC000096246302 390984186 /nfs/dbraw/zinc/98/41/86/390984186.db2.gz UFZNTTPJIZWCMY-ZIAGYGMSSA-N 0 0 276.336 1.186 40 30 CDEBRN C=CCN1C(=O)CC[C@]12CCCN(C(=O)CCOC)CC2 ZINC000096217903 391772058 /nfs/dbraw/zinc/77/20/58/391772058.db2.gz JGXSBMYECHCCGQ-INIZCTEOSA-N 0 0 294.395 1.583 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1cccc(F)c1 ZINC000242648362 391943512 /nfs/dbraw/zinc/94/35/12/391943512.db2.gz QUFHTXMXTIAHLC-IJLUTSLNSA-N 0 0 253.298 1.866 40 30 CDEBRN COc1cc(I)c(O)c(C#N)c1 ZINC000225288727 392770595 /nfs/dbraw/zinc/77/05/95/392770595.db2.gz DXDGNTRZZADDOX-UHFFFAOYSA-N 0 0 275.045 1.877 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225651531 393065218 /nfs/dbraw/zinc/06/52/18/393065218.db2.gz NBEMGHPOFWBOJO-MCIONIFRSA-N 0 0 279.361 1.262 40 30 CDEBRN CCOC(=O)c1[nH]c2ccccc2c1/C=N/NC(N)=S ZINC000005575608 170115376 /nfs/dbraw/zinc/11/53/76/170115376.db2.gz XDJTXEWKKUKZGW-VIZOYTHASA-N 0 0 290.348 1.512 40 30 CDEBRN C=CCNS(=O)(=O)Cc1ccc(C(=O)OC)cc1 ZINC000022526034 171390053 /nfs/dbraw/zinc/39/00/53/171390053.db2.gz HEIZYOBEMHCISF-UHFFFAOYSA-N 0 0 269.322 1.079 40 30 CDEBRN Cc1ccc([C@@H](O)CNC(=O)c2ccc(C#N)cc2)o1 ZINC000049026734 175459182 /nfs/dbraw/zinc/45/91/82/175459182.db2.gz YROSPHYLVZTUAD-ZDUSSCGKSA-N 0 0 270.288 1.923 40 30 CDEBRN CC(C)[C@@H](C#N)NC(=O)c1cc2ccccc2c(=O)[nH]1 ZINC000078597039 177358025 /nfs/dbraw/zinc/35/80/25/177358025.db2.gz RNPXIAILXIXYGM-CYBMUJFWSA-N 0 0 269.304 1.806 40 30 CDEBRN CC(C)(C)c1nnc(NN)n(/N=C/c2ccccc2)c1=O ZINC000016740016 277279516 /nfs/dbraw/zinc/27/95/16/277279516.db2.gz DUNAJVLVSZAHML-CXUHLZMHSA-N 0 0 286.339 1.104 40 30 CDEBRN C#CC[C@H](C)OC(=O)[C@@H]1[C@H]2C[C@@](C)(C[C@@H]1C)OC2=O ZINC000217383368 277697809 /nfs/dbraw/zinc/69/78/09/277697809.db2.gz OBVSWDKFQWVQOD-QKZHPOIUSA-N 0 0 264.321 1.919 40 30 biogenic CDEBRN N#CC1(C#N)[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(N)=O ZINC000001643312 279475264 /nfs/dbraw/zinc/47/52/64/279475264.db2.gz UVWTVGYLRXETGV-GWCFXTLKSA-N 0 0 270.679 1.466 40 30 CDEBRN C=CCNC(=O)NC(=O)CSc1ccoc1C ZINC000131407445 329528009 /nfs/dbraw/zinc/52/80/09/329528009.db2.gz SQJBDZGFFAVAPM-UHFFFAOYSA-N 0 0 254.311 1.692 40 30 CDEBRN CCOC(=O)C(=NNc1cccc(F)c1)C(=O)C#N ZINC001554503618 964981209 /nfs/dbraw/zinc/98/12/09/964981209.db2.gz RYMCSJCQJITBMF-LFIBNONCSA-N 0 0 263.228 1.249 40 30 CDEBRN C=CCOC[C@@]12CCCO[C@H]1CCN(C(=O)COC)C2 ZINC000096056934 185078037 /nfs/dbraw/zinc/07/80/37/185078037.db2.gz DKKIXORRJZIRDZ-ZFWWWQNUSA-N 0 0 283.368 1.233 40 30 CDEBRN CCOC(=O)c1cc(C#N)c2[nH]c3ccccc3n2c1=O ZINC000138163565 342157184 /nfs/dbraw/zinc/15/71/84/342157184.db2.gz AMHXKEKFNWBDGQ-UHFFFAOYSA-N 0 0 281.271 1.829 40 30 CDEBRN CCCCOc1c(N)cc(C#N)n1Cc1nccn1C ZINC000225874315 362102018 /nfs/dbraw/zinc/10/20/18/362102018.db2.gz DYXGHAIVDIHUEU-UHFFFAOYSA-N 0 0 273.340 1.903 40 30 CDEBRN C#CCNC(=O)N(C)[C@H](C)Cc1ccccc1OC ZINC000080620625 362192987 /nfs/dbraw/zinc/19/29/87/362192987.db2.gz SVLKHCNDIMUUHZ-GFCCVEGCSA-N 0 0 260.337 1.901 40 30 CDEBRN COc1ccc(/C=N\O)cc1Cn1cc([N+](=O)[O-])cn1 ZINC000100801033 185725205 /nfs/dbraw/zinc/72/52/05/185725205.db2.gz ZIACYMBPJCDBAR-RZNTYIFUSA-N 0 0 276.252 1.656 40 30 CDEBRN CCCCCCC[C@@H](O)CCCC(=O)OC[C@H](O)CO ZINC000085808802 179177025 /nfs/dbraw/zinc/17/70/25/179177025.db2.gz KCEQGTJBAICOKH-ZIAGYGMSSA-N 0 0 290.400 1.775 40 30 endogenous,in-man CDEBRN N#Cc1cc(F)ccc1N1CCC[C@@H]1C(=O)NC1CC1 ZINC000134897355 187778973 /nfs/dbraw/zinc/77/89/73/187778973.db2.gz OCQIQSINRNWEBX-CQSZACIVSA-N 0 0 273.311 1.945 40 30 CDEBRN N#CC1=C(N)Nc2nc(N)[nH]c(=O)c2[C@H]1c1ccc(F)cc1 ZINC000004945496 363263153 /nfs/dbraw/zinc/26/31/53/363263153.db2.gz MEQXLKOKQIDFIW-BDAKNGLRSA-N 0 0 298.281 1.166 40 30 CDEBRN Cc1cc(N2CCCC2)ccc1/C=N/NC(N)=S ZINC000000563969 355917513 /nfs/dbraw/zinc/91/75/13/355917513.db2.gz LTLCFVQLZKZLHU-OQLLNIDSSA-N 0 0 262.382 1.762 40 30 CDEBRN O=C(N=C1NCCCCCN1)c1ccc([N+](=O)[O-])cc1 ZINC000000045438 355881318 /nfs/dbraw/zinc/88/13/18/355881318.db2.gz ZSAFINZLTDPHIC-UHFFFAOYSA-N 0 0 276.296 1.454 40 30 CDEBRN CC1(C)OC(=O)C(=CSCCCS)C(=O)O1 ZINC000003850947 356011298 /nfs/dbraw/zinc/01/12/98/356011298.db2.gz YXUFLUCGAOHPMK-UHFFFAOYSA-N 0 0 262.352 1.760 40 30 CDEBRN COc1cc([C@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1O ZINC000076236717 356954966 /nfs/dbraw/zinc/95/49/66/356954966.db2.gz CSGBGAFRRIGZCV-CQSZACIVSA-N 0 0 290.319 1.960 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1cccc(Cl)c1 ZINC000218461478 359054667 /nfs/dbraw/zinc/05/46/67/359054667.db2.gz JIEDYNHMGZVSPH-DCAQKATOSA-N 0 0 255.726 1.990 40 30 CDEBRN C#CCOCNC(=S)Nc1ccc(NC(C)=O)cc1 ZINC000003156490 359055603 /nfs/dbraw/zinc/05/56/03/359055603.db2.gz FMUNZKXUVSTGIN-UHFFFAOYSA-N 0 0 277.349 1.539 40 30 CDEBRN [NH2+]=C(NCc1ccccc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225233491 359563915 /nfs/dbraw/zinc/56/39/15/359563915.db2.gz XSKSNYFPCBXOFK-UHFFFAOYSA-N 0 0 271.280 1.917 40 30 CDEBRN O=C(NO)c1cc([N+](=O)[O-])ccc1N1CCCCC1 ZINC000226289734 360460289 /nfs/dbraw/zinc/46/02/89/360460289.db2.gz WVGUYROHAZSOJA-UHFFFAOYSA-N 0 0 265.269 1.704 40 30 CDEBRN C=CCOc1cccc(N2C[C@@H](C(=O)OC)CC2=O)c1 ZINC000216873811 364816167 /nfs/dbraw/zinc/81/61/67/364816167.db2.gz FYVAWLJPEKJHJM-NSHDSACASA-N 0 0 275.304 1.777 40 30 CDEBRN Cc1ccccc1C(=O)NCC#CCN1CCOCC1 ZINC000075164838 367957666 /nfs/dbraw/zinc/95/76/66/367957666.db2.gz MNQDPUHJVNJUBF-UHFFFAOYSA-N 0 0 272.348 1.060 40 30 CDEBRN CC(=O)N[C@H](C)C(=O)N[C@H](C#N)c1ccccc1C ZINC000079049711 374763223 /nfs/dbraw/zinc/76/32/23/374763223.db2.gz FUVSNOUNCXPCTE-ZWNOBZJWSA-N 0 0 259.309 1.201 40 30 CDEBRN CC(C)(C)OC(=O)N1CCC=C(CCC(=O)NO)C1 ZINC000257266118 190023352 /nfs/dbraw/zinc/02/33/52/190023352.db2.gz MBQVQRVKFHYWRQ-UHFFFAOYSA-N 0 0 270.329 1.839 40 30 CDEBRN O=S1(=O)OC(F)(F)[C@@]1(F)C(F)(F)C(F)(F)F ZINC000103627184 378336644 /nfs/dbraw/zinc/33/66/44/378336644.db2.gz XFQNCGMSDNWFBS-UWTATZPHSA-N 0 0 280.092 1.803 40 30 CDEBRN CCN1C(=O)[C@@H](C)S/C1=N/S(=O)(=O)c1ccccc1 ZINC000100975294 285173740 /nfs/dbraw/zinc/17/37/40/285173740.db2.gz DMWDUPRRXSLUMG-TWLKNAOBSA-N 0 0 298.389 1.715 40 30 CDEBRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225645611 256700240 /nfs/dbraw/zinc/70/02/40/256700240.db2.gz PFDMROVKLDUMQW-AGIUHOORSA-N 0 0 265.334 1.008 40 30 CDEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N ZINC000001643353 390140016 /nfs/dbraw/zinc/14/00/16/390140016.db2.gz CZWGRXDLUZLXSX-WFASDCNBSA-N 0 0 265.272 1.890 40 30 CDEBRN CCOC(=O)[C@@H](CS)NC(=O)c1ccccc1 ZINC000068605049 390582220 /nfs/dbraw/zinc/58/22/20/390582220.db2.gz CGFMDRAZIAGORP-SNVBAGLBSA-N 0 0 253.323 1.278 40 30 CDEBRN S=C(N/N=C/c1ccncc1)N/N=C/c1ccncc1 ZINC000003123014 285408573 /nfs/dbraw/zinc/40/85/73/285408573.db2.gz DJONJRVHXNPXKC-CZCYGEDCSA-N 0 0 284.348 1.309 40 30 CDEBRN N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@H]2C1=O ZINC000229800502 391537531 /nfs/dbraw/zinc/53/75/31/391537531.db2.gz FJEUWOQZWLATLC-FNFFVJSTSA-N 0 0 266.256 1.001 40 30 CDEBRN CCOC(=O)c1cc(-c2ccccc2)nn(CC#N)c1=O ZINC000225963915 130819546 /nfs/dbraw/zinc/81/95/46/130819546.db2.gz CIVYWSXQRZBUNR-UHFFFAOYSA-N 0 0 283.287 1.611 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(OC)cc1 ZINC000252515658 392797196 /nfs/dbraw/zinc/79/71/96/392797196.db2.gz MKQTUSOURGAPAO-JHJVBQTASA-N 0 0 265.334 1.735 40 30 CDEBRN CCOC(=O)C(C#N)=NNc1ccc([N+](=O)[O-])cc1 ZINC000004839284 170027424 /nfs/dbraw/zinc/02/74/24/170027424.db2.gz RTVRUUUUWHGNMM-UVTDQMKNSA-N 0 0 262.225 1.449 40 30 CDEBRN Cc1ccc(C#N)c(S[C@H]2CCS(=O)(=O)C2)n1 ZINC000005337291 170086970 /nfs/dbraw/zinc/08/69/70/170086970.db2.gz VGGADBWTISXJAA-JTQLQIEISA-N 0 0 268.363 1.541 40 30 CDEBRN CC(/C=N/NC1=c2ccccc2=NC1=O)=C/c1ccccc1 ZINC000005502714 170104927 /nfs/dbraw/zinc/10/49/27/170104927.db2.gz ZTPSJMXRTKMSCQ-MDWFKHSNSA-N 0 0 289.338 1.634 40 30 CDEBRN CSc1nc2c(cnn2C[C@H]2CO2)c(SC)n1 ZINC000005810054 170142229 /nfs/dbraw/zinc/14/22/29/170142229.db2.gz ZPILZPGMOBJKFM-LURJTMIESA-N 0 0 268.367 1.669 40 30 CDEBRN C[C@@]1(C=O)C(=O)CC[C@@]2(C)[C@H]3CC(=O)O[C@@H]3CC[C@@H]12 ZINC000005883242 170149998 /nfs/dbraw/zinc/14/99/98/170149998.db2.gz HCWZQNNOOOZJLI-WXSGPUQCSA-N 0 0 264.321 1.903 40 30 CDEBRN CCOc1ccc(C=Nn2cn[nH]c2=S)c(O)c1 ZINC000021361365 171303467 /nfs/dbraw/zinc/30/34/67/171303467.db2.gz KWZNAIPYCIJALK-AWNIVKPZSA-N 0 0 264.310 1.927 40 30 CDEBRN COc1ccc(-n2nnnc2/C(=C/N(C)C)C(C)=O)cc1 ZINC000035189723 172043881 /nfs/dbraw/zinc/04/38/81/172043881.db2.gz BQSLXWJLMRTKPY-UKTHLTGXSA-N 0 0 287.323 1.162 40 30 CDEBRN CCc1nnc(Sc2ccc(C#N)cc2N)n1N ZINC000070462328 175943818 /nfs/dbraw/zinc/94/38/18/175943818.db2.gz BUPLLDZPNILJQV-UHFFFAOYSA-N 0 0 260.326 1.159 40 30 CDEBRN CN1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1 ZINC000005879275 273899494 /nfs/dbraw/zinc/89/94/94/273899494.db2.gz STRLPRVVGFONBP-UHFFFAOYSA-N 0 0 271.280 1.090 40 30 CDEBRN CS(=O)(=O)OC[C@H]1CC[C@H](OC(F)F)CC1 ZINC000575441127 1159608459 /nfs/dbraw/zinc/60/84/59/1159608459.db2.gz DKKFTEAEGBPLDY-ZKCHVHJHSA-N 0 0 258.286 1.761 40 30 CDEBRN COc1ccc(Cl)cc1C/C=N/C(C)(CO)CO ZINC000016920335 533841278 /nfs/dbraw/zinc/84/12/78/533841278.db2.gz FHGBHVVITOTZRZ-GIDUJCDVSA-N 0 0 271.744 1.705 40 30 CDEBRN CCCCCCCC[S@](=O)[C@@H]1CS(=O)(=O)C[C@@H]1O ZINC000017595973 520047490 /nfs/dbraw/zinc/04/74/90/520047490.db2.gz YUJXUOJYVMSVLP-XWCIJXRUSA-N 0 0 296.454 1.254 40 30 CDEBRN CC1=NOC(=O)/C1=C/c1ccc2c(c1)n(C)c(=O)n2C ZINC000108423710 1174809263 /nfs/dbraw/zinc/80/92/63/1174809263.db2.gz QDUGUDKCRHIHRB-UXBLZVDNSA-N 0 0 271.276 1.193 40 30 CDEBRN Cc1ccc(CN2CC3(C2)CC(=O)N(C)O3)cc1C#N ZINC001549161972 968052607 /nfs/dbraw/zinc/05/26/07/968052607.db2.gz LVHTWFOSXMKXSC-UHFFFAOYSA-N 0 0 271.320 1.215 40 30 CDEBRN Nc1nnc(S[C@@H]2/C(=N/O)[C@@H]3CC[C@H]2C3)s1 ZINC000100924947 230392217 /nfs/dbraw/zinc/39/22/17/230392217.db2.gz KYFDZLFAMJLBDD-XCAAQCFOSA-N 0 0 256.356 1.841 40 30 CDEBRN C#CCNC(=O)NC[C@H](C)Oc1ccccc1OC ZINC000080621502 362193556 /nfs/dbraw/zinc/19/35/56/362193556.db2.gz IGGMFIRHVYCOKP-NSHDSACASA-N 0 0 262.309 1.395 40 30 CDEBRN Cc1cccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1 ZINC000256048630 350908898 /nfs/dbraw/zinc/90/88/98/350908898.db2.gz UYRYXUJJZIKTHW-UHFFFAOYSA-N 0 0 282.351 1.199 40 30 CDEBRN N#Cc1ccc(-c2nnc(SCC(N)=O)o2)cc1 ZINC000001378655 363024760 /nfs/dbraw/zinc/02/47/60/363024760.db2.gz MCMYYYPISZXARZ-UHFFFAOYSA-N 0 0 260.278 1.186 40 30 CDEBRN CCCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000408562749 355997196 /nfs/dbraw/zinc/99/71/96/355997196.db2.gz BBGBKYQJZLLEBH-SNVBAGLBSA-N 0 0 277.246 1.929 40 30 CDEBRN C=CCOc1ccc(NC(=O)C(=O)N[C@H](CC)CO)cc1 ZINC000408709805 356093639 /nfs/dbraw/zinc/09/36/39/356093639.db2.gz XEYJNQODONJJNL-LLVKDONJSA-N 0 0 292.335 1.077 40 30 CDEBRN C=CCNC(=O)C1CCN(C(=O)c2ccccc2)CC1 ZINC000036171455 356229818 /nfs/dbraw/zinc/22/98/18/356229818.db2.gz SRTAOXIFUGCYKU-UHFFFAOYSA-N 0 0 272.348 1.841 40 30 CDEBRN O=S(=O)(N/N=C\c1ccncc1)c1ccccc1 ZINC000031949594 356772674 /nfs/dbraw/zinc/77/26/74/356772674.db2.gz VGNLNHVRSVUDQK-UVTDQMKNSA-N 0 0 261.306 1.394 40 30 CDEBRN CC(=O)C(=CNc1ncccn1)C(=O)C(F)(F)F ZINC000100068255 358820019 /nfs/dbraw/zinc/82/00/19/358820019.db2.gz NVQGPWRCFQGUPK-ALCCZGGFSA-N 0 0 259.187 1.493 40 30 CDEBRN C=CCNC(=O)CN1CCN(c2ccc(F)cc2)CC1 ZINC000057467019 359099441 /nfs/dbraw/zinc/09/94/41/359099441.db2.gz IWQDHCMUTIKFBS-UHFFFAOYSA-N 0 0 277.343 1.250 40 30 CDEBRN CC[C@@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1 ZINC000000018130 359497463 /nfs/dbraw/zinc/49/74/63/359497463.db2.gz DAWNOLJBQYLUKR-LLVKDONJSA-N 0 0 261.277 1.787 40 30 CDEBRN N#Cc1cc(N)c(N2CCCC2)n1C[C@H]1CCCO1 ZINC000225864666 361420422 /nfs/dbraw/zinc/42/04/22/361420422.db2.gz GTOMVUFBOYYXFD-GFCCVEGCSA-N 0 0 260.341 1.721 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccccc2OC)C1=O ZINC000409133380 363921312 /nfs/dbraw/zinc/92/13/12/363921312.db2.gz TUKDVOZZERESFG-PKNBQFBNSA-N 0 0 258.277 1.774 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@@H]12 ZINC000252506859 367652383 /nfs/dbraw/zinc/65/23/83/367652383.db2.gz XAFJIIZCMNHLRS-RDLJXHAISA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN C#CCN(CC#N)S(=O)(=O)c1cccc2cc(C)cnc21 ZINC000330032909 374838266 /nfs/dbraw/zinc/83/82/66/374838266.db2.gz UKCLMSFNYANKFA-UHFFFAOYSA-N 0 0 299.355 1.691 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225650984 375177222 /nfs/dbraw/zinc/17/72/22/375177222.db2.gz UJLSAFIAEVIAHP-SDDRHHMPSA-N 0 0 285.752 1.353 40 30 CDEBRN C=C[C@H](C)NC(=O)c1cc(N2CCOCC2)ccn1 ZINC000131752235 375336750 /nfs/dbraw/zinc/33/67/50/375336750.db2.gz UQGGJUJCAIKOJD-NSHDSACASA-N 0 0 261.325 1.223 40 30 CDEBRN Cc1ccc(F)cc1NC(=O)C(=O)N(C)[C@H](C)CC#N ZINC000132140575 375405099 /nfs/dbraw/zinc/40/50/99/375405099.db2.gz XYYWHORLCMQVQQ-SNVBAGLBSA-N 0 0 277.299 1.833 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@]1(O)CO ZINC000031155859 375750068 /nfs/dbraw/zinc/75/00/68/375750068.db2.gz MMMVWBXLRFTTSV-QMGNLALYSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN COC[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009393 375776558 /nfs/dbraw/zinc/77/65/58/375776558.db2.gz CSBSUHXWVGSPTO-AVGNSLFASA-N 0 0 265.334 1.353 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218151545 375795750 /nfs/dbraw/zinc/79/57/50/375795750.db2.gz BIRPVFBPUHKLMN-TVYUQYBPSA-N 0 0 282.317 1.131 40 30 CDEBRN C=CCOC[C@@H]1CC[C@H]2[C@H](CCN2Cc2nccn2C)O1 ZINC000096186069 378371384 /nfs/dbraw/zinc/37/13/84/378371384.db2.gz BKOHBAPKTVYTMH-KKUMJFAQSA-N 0 0 291.395 1.745 40 30 CDEBRN CCn1nnnc1NC(=O)c1ccc(OC)c(Cl)c1 ZINC000000514928 169660234 /nfs/dbraw/zinc/66/02/34/169660234.db2.gz AYCLIGLJUTUDLZ-UHFFFAOYSA-N 0 0 281.703 1.991 40 30 CDEBRN COc1ccc([C@@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1 ZINC000105488420 533148814 /nfs/dbraw/zinc/14/88/14/533148814.db2.gz ZNDYAEZXGRMUKI-UONOGXRCSA-N 0 0 282.303 1.564 40 30 CDEBRN C=CCn1ncc(Br)c(Br)c1=O ZINC000039003422 256725323 /nfs/dbraw/zinc/72/53/23/256725323.db2.gz KPCQBZKTRRDORQ-UHFFFAOYSA-N 0 0 293.946 1.954 40 30 CDEBRN COC1=CC(=O)C(C#CCOCc2ccccc2)=CC1=O ZINC000001590344 169720487 /nfs/dbraw/zinc/72/04/87/169720487.db2.gz YFCZEFNENOLWHS-UHFFFAOYSA-N 0 0 282.295 1.815 40 30 CDEBRN CC(C)[C@H]1O[C@]2(C)OC(=N)[C@@]1(C#N)C(C#N)(C#N)[C@H]2C ZINC000101040228 390452631 /nfs/dbraw/zinc/45/26/31/390452631.db2.gz YFTCCNUPLDVNDH-SVBLFDIKSA-N 0 0 272.308 1.945 40 30 CDEBRN COCCn1cc(Br)c(=O)c(C#N)c1 ZINC000096510536 390531941 /nfs/dbraw/zinc/53/19/41/390531941.db2.gz GIDKPUQKFQDDLV-UHFFFAOYSA-N 0 0 257.087 1.129 40 30 CDEBRN CC[S@](=O)[C@H]1CCC[C@@H](Nc2cnc(C#N)cn2)C1 ZINC000274705665 391650388 /nfs/dbraw/zinc/65/03/88/391650388.db2.gz ROCQOTUZUSRQLD-FKWBGFQESA-N 0 0 278.381 1.840 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@H]1C#N ZINC000218584850 130769844 /nfs/dbraw/zinc/76/98/44/130769844.db2.gz QUFHTXMXTIAHLC-WOPDTQHZSA-N 0 0 253.298 1.866 40 30 CDEBRN CCOC(=O)Cn1c(=N)sc2cc3c(cc21)OCO3 ZINC000061968194 392125883 /nfs/dbraw/zinc/12/58/83/392125883.db2.gz YVXIFNJZLUXSHW-UHFFFAOYSA-O 0 0 281.313 1.063 40 30 CDEBRN C=CCNC(=S)Nc1nc(OC)cc(N2CCCC2)n1 ZINC000225923471 130818628 /nfs/dbraw/zinc/81/86/28/130818628.db2.gz LVINXDOMJCHZSP-UHFFFAOYSA-N 0 0 293.396 1.558 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000033680183 392706551 /nfs/dbraw/zinc/70/65/51/392706551.db2.gz FDWSIYQMYITYET-SNVBAGLBSA-N 0 0 296.308 1.156 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@](C)(O)[C@H]1CC=C(C)[C@@H]21 ZINC000005202227 170075736 /nfs/dbraw/zinc/07/57/36/170075736.db2.gz NKXCPQWCIOWQOE-FSTWUICMSA-N 0 0 264.321 1.182 40 30 CDEBRN C=CCc1cc(C=O)cc(OC)c1OCC(=O)OC ZINC000005661110 170124957 /nfs/dbraw/zinc/12/49/57/170124957.db2.gz RTZFZZLIZHHDAM-UHFFFAOYSA-N 0 0 264.277 1.788 40 30 CDEBRN N#Cc1nc(/C=C/c2ccc3c(c2)OCO3)cnc1N ZINC000006513323 170208528 /nfs/dbraw/zinc/20/85/28/170208528.db2.gz RIKOSFPUUMMJCY-HNQUOIGGSA-N 0 0 266.260 1.830 40 30 CDEBRN C=CCn1nnnc1NCc1ccc(OCC)c(OC)c1 ZINC000007601917 170292626 /nfs/dbraw/zinc/29/26/26/170292626.db2.gz GTUIMYAZWPLRGU-UHFFFAOYSA-N 0 0 289.339 1.879 40 30 CDEBRN N=C(NN=Cc1ccccc1O)NN=Cc1ccccc1O ZINC000008622578 170343275 /nfs/dbraw/zinc/34/32/75/170343275.db2.gz HSTUAUQOBCWZDR-BUOZRGFLSA-N 0 0 297.318 1.580 40 30 CDEBRN CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(F)cc1 ZINC000016138694 170688700 /nfs/dbraw/zinc/68/87/00/170688700.db2.gz UBYYMJQOUAGTQT-XYOKQWHBSA-N 0 0 275.287 1.293 40 30 CDEBRN COc1cccc([C@@H]2CCCN2CC(=O)NCCC#N)c1 ZINC000044894484 175273499 /nfs/dbraw/zinc/27/34/99/175273499.db2.gz WWKUPZCGPHSPHL-HNNXBMFYSA-N 0 0 287.363 1.862 40 30 CDEBRN CCO/C=N/c1c(C(N)=O)nnn1-c1ccccc1 ZINC000072226801 176343176 /nfs/dbraw/zinc/34/31/76/176343176.db2.gz GNGKRCSHXOUTAS-RIYZIHGNSA-N 0 0 259.269 1.063 40 30 CDEBRN N#Cc1nccnc1Oc1cccc(-n2cncn2)c1 ZINC000076688736 177059398 /nfs/dbraw/zinc/05/93/98/177059398.db2.gz OIXDUGFYGFMWSP-UHFFFAOYSA-N 0 0 264.248 1.721 40 30 CDEBRN CN(CCNS(C)(=O)=O)c1c(Cl)cccc1C#N ZINC000078259269 177328802 /nfs/dbraw/zinc/32/88/02/177328802.db2.gz NGCHYSNDOMOGCZ-UHFFFAOYSA-N 0 0 287.772 1.197 40 30 CDEBRN C[S@](=O)c1nncn1CCCOc1ccc(C#N)cc1 ZINC000078995848 177413076 /nfs/dbraw/zinc/41/30/76/177413076.db2.gz VVFDUNQCGHHKNT-HXUWFJFHSA-N 0 0 290.348 1.356 40 30 CDEBRN Cc1ncccc1NC(=O)c1cn(CC2(C)COC2)nn1 ZINC000329767829 227942680 /nfs/dbraw/zinc/94/26/80/227942680.db2.gz DHEVWCIHOZUVDI-UHFFFAOYSA-N 0 0 287.323 1.654 40 30 CDEBRN C=CCO[C@@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@H]12 ZINC000096042358 276905838 /nfs/dbraw/zinc/90/58/38/276905838.db2.gz NHHZNADWHWLKGU-UPJWGTAASA-N 0 0 279.315 1.555 40 30 CDEBRN COc1ccc(/C=N/NC(=S)N2CCOCC2)cc1 ZINC000001462768 277868614 /nfs/dbraw/zinc/86/86/14/277868614.db2.gz OEGHGZZDOAIQNJ-GXDHUFHOSA-N 0 0 279.365 1.236 40 30 CDEBRN C[C@@H]1CN1C1=C(Cl)C(=O)C(N2C[C@@H]2C)=C(Cl)C1=O ZINC000043920097 288289169 /nfs/dbraw/zinc/28/91/69/288289169.db2.gz OKDXDGSMWHKQBD-ICXXRBEISA-N 0 0 287.146 1.447 40 30 CDEBRN Cc1ccccc1C(=O)NCC(=O)N(C)C1(C#N)CCC1 ZINC000154067117 329528364 /nfs/dbraw/zinc/52/83/64/329528364.db2.gz RHZXQNQTOHPKHU-UHFFFAOYSA-N 0 0 285.347 1.630 40 30 CDEBRN C#CCNC(=O)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000068005677 518285504 /nfs/dbraw/zinc/28/55/04/518285504.db2.gz LUCYUMJUZWHMDA-SNVBAGLBSA-N 0 0 252.314 1.135 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C\[C@@H](O)[C@@H]12 ZINC000049538595 518659130 /nfs/dbraw/zinc/65/91/30/518659130.db2.gz KNEQPJSDSYNUHP-NRTWXSFBSA-N 0 0 264.321 1.492 40 30 endogenous,in-man CDEBRN C/C(=C/CNc1ncnc2c1ncn2CCC#N)CO ZINC000001856388 527499071 /nfs/dbraw/zinc/49/90/71/527499071.db2.gz DCVCQYZTZWDEHV-KMKOMSMNSA-N 0 0 272.312 1.090 40 30 CDEBRN C=CCNC(=O)CCC(=O)NCCCOC(C)C ZINC000199429718 1184768555 /nfs/dbraw/zinc/76/85/55/1184768555.db2.gz RBITUZFURKSSRQ-UHFFFAOYSA-N 0 0 256.346 1.000 40 30 CDEBRN CCN(CC)c1nn(-c2ccccc2[N+](=O)[O-])nc1C#N ZINC000256045753 350907953 /nfs/dbraw/zinc/90/79/53/350907953.db2.gz AVHDCEDGUKZFQT-UHFFFAOYSA-N 0 0 286.295 1.893 40 30 CDEBRN C=CCNc1nn(-c2ccccc2[N+](=O)[O-])nc1C#N ZINC000256048168 350908217 /nfs/dbraw/zinc/90/82/17/350908217.db2.gz RDGCIMJOXDUTJZ-UHFFFAOYSA-N 0 0 270.252 1.645 40 30 CDEBRN C[C@H](C(=O)Nc1ccc(C#N)cc1)N1C[C@H](C)O[C@@H](C)C1 ZINC000195547077 363453775 /nfs/dbraw/zinc/45/37/75/363453775.db2.gz OOZZZEMBFUTHGX-RWMBFGLXSA-N 0 0 287.363 1.994 40 30 CDEBRN COC1=CC(=O)O[C@](/C=C/c2ccccc2)(OC)C1=O ZINC000001614163 355942182 /nfs/dbraw/zinc/94/21/82/355942182.db2.gz DNQQKENQQURSCZ-HVHJFMEUSA-N 0 0 274.272 1.699 40 30 CDEBRN CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408731179 356130102 /nfs/dbraw/zinc/13/01/02/356130102.db2.gz LAMIIWOSQNQHHA-JTQLQIEISA-N 0 0 265.225 1.405 40 30 CDEBRN C/C(=N/N)C(=O)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000016954349 356449712 /nfs/dbraw/zinc/44/97/12/356449712.db2.gz JUKXSUOXOMSBNB-UVTDQMKNSA-N 0 0 268.338 1.247 40 30 CDEBRN CCOC(=O)C(C#N)=NNc1ccc2c[nH]nc2c1 ZINC000017128880 356454653 /nfs/dbraw/zinc/45/46/53/356454653.db2.gz DQCPLVSTBMRSOK-BOPFTXTBSA-N 0 0 257.253 1.417 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2/CO[C@@H](C)C2)cc1 ZINC000017127254 356454918 /nfs/dbraw/zinc/45/49/18/356454918.db2.gz CANHQCIKIYJZOR-GYXQTMOZSA-N 0 0 268.338 1.438 40 30 CDEBRN O=C(/C=C\c1ccc([N+](=O)[O-])o1)CCN1CCOCC1 ZINC000031924962 356771563 /nfs/dbraw/zinc/77/15/63/356771563.db2.gz OKDSXHYEAHPAFP-UPHRSURJSA-N 0 0 280.280 1.492 40 30 CDEBRN COC(=O)C[C@H]1C=CC[C@@H]2C(=O)C=C(OC)C(=O)[C@@]12C ZINC000005495789 291156108 /nfs/dbraw/zinc/15/61/08/291156108.db2.gz KSDNMMMSCKSKBX-FCHSOHFDSA-N 0 0 278.304 1.430 40 30 CDEBRN O=C(OCc1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O ZINC000002564749 358658291 /nfs/dbraw/zinc/65/82/91/358658291.db2.gz ZSAYGLWAGGCYQB-UHFFFAOYSA-N 0 0 294.219 1.312 40 30 CDEBRN N#CC1(c2ccc(NC(=O)CN3CCCC3=O)cc2)CC1 ZINC000225885618 359629098 /nfs/dbraw/zinc/62/90/98/359629098.db2.gz ILVQXWRBEQWEGX-UHFFFAOYSA-N 0 0 283.331 1.803 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@@H]3[C@](C)(O)C[C@@H](O)[C@@H]12 ZINC000005202231 360783525 /nfs/dbraw/zinc/78/35/25/360783525.db2.gz NKXCPQWCIOWQOE-ZBIBNXQESA-N 0 0 264.321 1.182 40 30 CDEBRN C=C1C[C@]2(CCS(=O)(=O)c3ccccc32)OC1=O ZINC000002027756 361492848 /nfs/dbraw/zinc/49/28/48/361492848.db2.gz AHRMDTRMXQLGQT-ZDUSSCGKSA-N 0 0 264.302 1.562 40 30 CDEBRN COc1ccc(/N=C/N=C2\NC(=O)CS2)cc1OC ZINC000226820338 375400535 /nfs/dbraw/zinc/40/05/35/375400535.db2.gz TZJVENFYKKRCTD-UHFFFAOYSA-N 0 0 279.321 1.583 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218334692 375816418 /nfs/dbraw/zinc/81/64/18/375816418.db2.gz GIYMSZPNXMSYPB-STQMWFEESA-N 0 0 274.345 1.793 40 30 CDEBRN CC(=O)O[C@]1(C/C(C)=N/O)c2ccccc2N(C)C1=O ZINC000100261182 378215737 /nfs/dbraw/zinc/21/57/37/378215737.db2.gz SVZKUPLZNZOGFQ-UWZYDCLUSA-N 0 0 276.292 1.662 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C#N ZINC000242648963 256697926 /nfs/dbraw/zinc/69/79/26/256697926.db2.gz RMWHGAKCUVVXSA-QJPTWQEYSA-N 0 0 284.768 1.462 40 30 CDEBRN C[C@@H]1COCCN1C(=O)N[C@@H]1CCO[C@@H](C2CC2)C1 ZINC000329629590 391046764 /nfs/dbraw/zinc/04/67/64/391046764.db2.gz QKHMUKNVXQEKGJ-RAIGVLPGSA-N 0 0 268.357 1.579 40 30 CDEBRN Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218245442 130767659 /nfs/dbraw/zinc/76/76/59/130767659.db2.gz SIIZQNFVMYNENJ-NWDGAFQWSA-N 0 0 260.318 1.539 40 30 CDEBRN O=C(C1=C2NCCN2C(=O)C1)c1ccc(Cl)cc1 ZINC000062710927 392801073 /nfs/dbraw/zinc/80/10/73/392801073.db2.gz TZOLYVJDYJVTPL-UHFFFAOYSA-N 0 0 262.696 1.570 40 30 CDEBRN COC1=C[C@@H]2C=CC=C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000104283905 292150835 /nfs/dbraw/zinc/15/08/35/292150835.db2.gz XAMYQEYWNHXOGW-NWDGAFQWSA-N 0 0 262.272 1.956 40 30 CDEBRN COC(=O)[C@]12CCC(=O)C(C)=C1CCC(OC)(OC)C2 ZINC000001714652 169748456 /nfs/dbraw/zinc/74/84/56/169748456.db2.gz KOOPNYCOZQMJIN-AWEZNQCLSA-N 0 0 282.336 1.998 40 30 CDEBRN NC(=S)N/N=C\c1cc(-c2cccc(N)c2)ccn1 ZINC000005011812 170055205 /nfs/dbraw/zinc/05/52/05/170055205.db2.gz HUJXMLQQCAEBCK-IUXPMGMMSA-N 0 0 271.349 1.498 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 ZINC000005341451 170087695 /nfs/dbraw/zinc/08/76/95/170087695.db2.gz IHJJQRWGZDGKAE-DMWPXEFISA-N 0 0 264.321 1.182 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@@H](C)[C@@]3(O)CCC(=O)[C@]3(C)C[C@@H]12 ZINC000005520637 170107699 /nfs/dbraw/zinc/10/76/99/170107699.db2.gz JPWMRQZYTCWJHW-ACGXDUSSSA-N 0 0 264.321 1.614 40 30 CDEBRN N#Cc1cc([N+](=O)[O-])ccc1NC(=O)C(F)(F)F ZINC000005722683 170133157 /nfs/dbraw/zinc/13/31/57/170133157.db2.gz QWUQUNAWYYMGST-UHFFFAOYSA-N 0 0 259.143 1.967 40 30 CDEBRN CNC(=S)N/N=C(\C)c1cc(OC)c(OC)cc1O ZINC000005842534 170146178 /nfs/dbraw/zinc/14/61/78/170146178.db2.gz ZUUVJALLOGMBMS-VGOFMYFVSA-N 0 0 283.353 1.227 40 30 CDEBRN NC(=N[N+](=O)[O-])NN=Cc1ccc(-c2ccccc2)cc1 ZINC000006582583 170215965 /nfs/dbraw/zinc/21/59/65/170215965.db2.gz NNQOUGSRYAOXIV-MHWRWJLKSA-N 0 0 283.291 1.784 40 30 CDEBRN C=CCn1nnnc1NCc1cccc([N+](=O)[O-])c1 ZINC000006856474 170249833 /nfs/dbraw/zinc/24/98/33/170249833.db2.gz RUUSTDOJLXRTOG-UHFFFAOYSA-N 0 0 260.257 1.379 40 30 CDEBRN CCOC(=O)CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016682085 170708937 /nfs/dbraw/zinc/70/89/37/170708937.db2.gz VNQBKRBBVWCZAN-WDZFZDKYSA-N 0 0 282.212 1.464 40 30 CDEBRN C=C[C@H](C)NC(=O)N1CCC(S(=O)(=O)CC)CC1 ZINC000331291609 264196789 /nfs/dbraw/zinc/19/67/89/264196789.db2.gz POFQAJNTSHHJRT-JTQLQIEISA-N 0 0 274.386 1.374 40 30 CDEBRN O[C@H](CO/N=C1/CCc2ccccc21)CN1CCOCC1 ZINC000104273368 275058158 /nfs/dbraw/zinc/05/81/58/275058158.db2.gz FOBBIJINXQJVPL-HYEKCJMVSA-N 0 0 290.363 1.047 40 30 CDEBRN C=CCO[C@H]1CN(c2nnc(C)s2)[C@@H]2CCCO[C@@H]21 ZINC000097953590 275748200 /nfs/dbraw/zinc/74/82/00/275748200.db2.gz YOYMVKGFGRXBLX-WOPDTQHZSA-N 0 0 281.381 1.785 40 30 CDEBRN O=C1Nc2ccc([N+](=O)[O-])cc2C1=NN1CCOCC1 ZINC000057464391 280369954 /nfs/dbraw/zinc/36/99/54/280369954.db2.gz FECMTTFNZJVVDZ-UHFFFAOYSA-N 0 0 276.252 1.233 40 30 CDEBRN Cc1c(I)cnn1CCC#N ZINC000072339230 329111938 /nfs/dbraw/zinc/11/19/38/329111938.db2.gz DRJOADPXVZAMSZ-UHFFFAOYSA-N 0 0 261.066 1.710 40 30 CDEBRN Cc1cc(C)cc(C(=O)NCC(=O)N(C)C2(C#N)CCC2)c1 ZINC000154065928 329528305 /nfs/dbraw/zinc/52/83/05/329528305.db2.gz MPEIZGCUMUZYES-UHFFFAOYSA-N 0 0 299.374 1.938 40 30 CDEBRN C=C[C@H](C)NC(=O)NCc1cc(C)nc(N(C)C)n1 ZINC000225592249 329528727 /nfs/dbraw/zinc/52/87/27/329528727.db2.gz QGDSWGUBNRRXAL-VIFPVBQESA-N 0 0 263.345 1.225 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(C)(=O)=O)cc1 ZINC000218612028 333133983 /nfs/dbraw/zinc/13/39/83/333133983.db2.gz DOMIWJIYVUDXMQ-XQQFMLRXSA-N 0 0 252.335 1.575 40 30 CDEBRN C=CCC(C(=O)c1ccc2c(c1)OCO2)=C1NCCN1 ZINC000103584587 483288436 /nfs/dbraw/zinc/28/84/36/483288436.db2.gz ZKXPQVOOYXZXNC-UHFFFAOYSA-N 0 0 272.304 1.579 40 30 CDEBRN COC(=O)c1cc(=O)nc(N/N=C/c2ccccc2)s1 ZINC000006385177 521797243 /nfs/dbraw/zinc/79/72/43/521797243.db2.gz QMOWQSAZKMQRFS-RIYZIHGNSA-N 0 0 289.316 1.736 40 30 CDEBRN C=CCN1CCC2(CCN(C(=O)c3ccco3)CC2)C1=O ZINC000096046823 185073491 /nfs/dbraw/zinc/07/34/91/185073491.db2.gz KKJBQHRVXGQXJG-UHFFFAOYSA-N 0 0 288.347 1.920 40 30 CDEBRN C[C@]12C=C[C@H](O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 ZINC000000052285 361979201 /nfs/dbraw/zinc/97/92/01/361979201.db2.gz LRZAEKJXUYKPDF-BCUIYNNISA-N 0 0 280.283 1.391 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C#N)CO ZINC000218338088 365744276 /nfs/dbraw/zinc/74/42/76/365744276.db2.gz FOVKLPXDQKYJKZ-MCIONIFRSA-N 0 0 279.361 1.398 40 30 CDEBRN N#Cc1ncn(Cc2cc([N+](=O)[O-])ccc2Cl)n1 ZINC000061842140 362321955 /nfs/dbraw/zinc/32/19/55/362321955.db2.gz RYPOKIXZYOXXHT-UHFFFAOYSA-N 0 0 263.644 1.760 40 30 CDEBRN C[C@]1(c2ccc(Cl)cc2Cl)NCC(=O)N1O ZINC000001707079 355948992 /nfs/dbraw/zinc/94/89/92/355948992.db2.gz GFDVXWGDUZDBRX-JTQLQIEISA-N 0 0 261.108 1.987 40 30 CDEBRN COC(=O)[C@@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N ZINC000003846702 356011127 /nfs/dbraw/zinc/01/11/27/356011127.db2.gz MJWXFVHRRPFWRM-NOLJZWGESA-N 0 0 286.331 1.704 40 30 CDEBRN C[C@@H]1c2cc(-c3csc(NC(=N)N)n3)ccc2NC1=O ZINC000019200427 358033297 /nfs/dbraw/zinc/03/32/97/358033297.db2.gz CQUNHLZVPLLHNG-ZCFIWIBFSA-N 0 0 287.348 1.771 40 30 CDEBRN COc1ccc(Cl)cc1C/C=N\C(C)(CO)CO ZINC000104099777 358945847 /nfs/dbraw/zinc/94/58/47/358945847.db2.gz FHGBHVVITOTZRZ-UUASQNMZSA-N 0 0 271.744 1.705 40 30 CDEBRN COC[C@@H](C)Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 ZINC000225877228 359627205 /nfs/dbraw/zinc/62/72/05/359627205.db2.gz FFESMGHYNSSJNG-ZYHUDNBSSA-N 0 0 279.340 1.535 40 30 CDEBRN CCOc1ccccc1C(=O)ON1C(=O)CCC1=O ZINC000217887835 360223586 /nfs/dbraw/zinc/22/35/86/360223586.db2.gz LFCMJGNWORZZEE-UHFFFAOYSA-N 0 0 263.249 1.306 40 30 CDEBRN CC(C)NC(=O)OCC#CCOC(=O)NC(C)C ZINC000001575891 361462469 /nfs/dbraw/zinc/46/24/69/361462469.db2.gz YVPAAGKHEZSIQS-UHFFFAOYSA-N 0 0 256.302 1.259 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)CO ZINC000225632944 369534935 /nfs/dbraw/zinc/53/49/35/369534935.db2.gz WVSXHUFUQSFFFC-RWMBFGLXSA-N 0 0 265.334 1.089 40 30 CDEBRN COc1cc(C#N)cc(N)c1OCC(=O)N1CCCCC1 ZINC000223703695 370072275 /nfs/dbraw/zinc/07/22/75/370072275.db2.gz ZSCVRLUGFKVRNL-UHFFFAOYSA-N 0 0 289.335 1.540 40 30 CDEBRN CC(=O)N1CCC[C@H]1COS(=O)(=O)c1ccc(C)cc1 ZINC000079436862 374404960 /nfs/dbraw/zinc/40/49/60/374404960.db2.gz HRPUWRNUENMIMP-ZDUSSCGKSA-N 0 0 297.376 1.711 40 30 CDEBRN C#CCN(CC#N)S(=O)(=O)c1cccc(C)c1F ZINC000225588167 375168689 /nfs/dbraw/zinc/16/86/89/375168689.db2.gz DBPFGUAXBBLQBQ-UHFFFAOYSA-N 0 0 266.297 1.282 40 30 CDEBRN COCCn1nc(OCc2ccccc2C)c(C#N)c1N ZINC000225838041 375217634 /nfs/dbraw/zinc/21/76/34/375217634.db2.gz WJJPBKATONCXKP-UHFFFAOYSA-N 0 0 286.335 1.871 40 30 CDEBRN CCCc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 ZINC000225857999 375218948 /nfs/dbraw/zinc/21/89/48/375218948.db2.gz YUKURBPIAKCIOL-UHFFFAOYSA-N 0 0 274.368 1.907 40 30 CDEBRN C=CCCC(=O)N1Cc2cnc(N3CCOCC3)nc2C1 ZINC000217605316 375684737 /nfs/dbraw/zinc/68/47/37/375684737.db2.gz NACGWARATRNKMM-UHFFFAOYSA-N 0 0 288.351 1.122 40 30 CDEBRN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@H]2C#N)cc1 ZINC000218069610 375785627 /nfs/dbraw/zinc/78/56/27/375785627.db2.gz PZQIJACFBFWKMR-WOPDTQHZSA-N 0 0 251.307 1.345 40 30 CDEBRN Cc1ccc(C)c(NN=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000001721128 390140587 /nfs/dbraw/zinc/14/05/87/390140587.db2.gz FSIBVYBQEQBOFF-UHFFFAOYSA-N 0 0 288.307 1.122 40 30 CDEBRN Oc1ccc(Br)cc1/C=N/n1cncn1 ZINC000000248291 285384027 /nfs/dbraw/zinc/38/40/27/285384027.db2.gz TZHBWWKWEXIKOA-UUILKARUSA-N 0 0 267.086 1.628 40 30 CDEBRN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1ccncc1 ZINC000096245858 390984714 /nfs/dbraw/zinc/98/47/14/390984714.db2.gz VHVROXDKHOBPMQ-QWHCGFSZSA-N 0 0 271.320 1.083 40 30 CDEBRN N#Cc1cnn(Cn2cc(Br)cn2)c1 ZINC000062701691 390998033 /nfs/dbraw/zinc/99/80/33/390998033.db2.gz AOLQFNNNKHGBIS-UHFFFAOYSA-N 0 0 252.075 1.220 40 30 CDEBRN N#Cc1ccccc1N1C(=O)[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C1=O ZINC000032138800 391367331 /nfs/dbraw/zinc/36/73/31/391367331.db2.gz FJEUWOQZWLATLC-MPZDIEGVSA-N 0 0 266.256 1.001 40 30 CDEBRN C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2COC(=O)NCCC ZINC000008300098 413136507 /nfs/dbraw/zinc/13/65/07/413136507.db2.gz NVLHOKNALWLRPD-RWMBFGLXSA-N 0 0 250.342 1.466 40 30 biogenic,in-vitro CDEBRN C=CCNC(=S)NNC(=S)NC1CCCCC1 ZINC000006819912 170246607 /nfs/dbraw/zinc/24/66/07/170246607.db2.gz KOARYULZNHZQOT-UHFFFAOYSA-N 0 0 272.443 1.348 40 30 CDEBRN [NH3+][C@@H](CCCC/N=C/c1ccccc1O)C(=O)[O-] ZINC000008649701 170343948 /nfs/dbraw/zinc/34/39/48/170343948.db2.gz AZWIURQJPPQYSB-ZRRZQRFHSA-N 0 0 250.298 1.393 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@H]12 ZINC000005282658 277812146 /nfs/dbraw/zinc/81/21/46/277812146.db2.gz KNEQPJSDSYNUHP-YWKGGISCSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN Cc1ccc2occ(/C=N\NC(N)=S)c(=O)c2c1 ZINC000013109001 278907958 /nfs/dbraw/zinc/90/79/58/278907958.db2.gz ULHQJOZPHSOQHJ-RZNTYIFUSA-N 0 0 261.306 1.269 40 30 CDEBRN CC(C)C[C@@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168785 279002054 /nfs/dbraw/zinc/00/20/54/279002054.db2.gz MRDHSEHRNNHARP-WBVHZDCISA-N 0 0 289.375 1.878 40 30 CDEBRN O=C1CC(c2ccc(F)cc2)CC(=O)C1=C1NCCN1 ZINC000020674336 280248239 /nfs/dbraw/zinc/24/82/39/280248239.db2.gz WYXCRNLCCWVJPK-UHFFFAOYSA-N 0 0 274.295 1.246 40 30 CDEBRN C=CCN1C(=O)CCC[C@@]12CCCN(C(=O)N(C)C)C2 ZINC000096050034 185074382 /nfs/dbraw/zinc/07/43/82/185074382.db2.gz DIOPZUNDIRZOGB-HNNXBMFYSA-N 0 0 279.384 1.701 40 30 CDEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1cccnc1 ZINC000096060506 185080284 /nfs/dbraw/zinc/08/02/84/185080284.db2.gz RWPRXKOOTBTXRP-HNNXBMFYSA-N 0 0 299.378 1.512 40 30 CDEBRN CCOCCOc1c(N)cc(C#N)n1C[C@@H]1CCCO1 ZINC000225876488 362110730 /nfs/dbraw/zinc/11/07/30/362110730.db2.gz NMLRBLSHPZDEDW-LBPRGKRZSA-N 0 0 279.340 1.536 40 30 CDEBRN CCCn1nnnc1NC(=O)c1cccc([N+](=O)[O-])c1C ZINC000000569544 355917537 /nfs/dbraw/zinc/91/75/37/355917537.db2.gz LAEZKNYFXMCBSR-UHFFFAOYSA-N 0 0 290.283 1.936 40 30 CDEBRN C#CCOC(=O)c1nn(-c2cccc(OC)c2)nc1C ZINC000073635690 356938033 /nfs/dbraw/zinc/93/80/33/356938033.db2.gz VCASVENCYPXGHL-UHFFFAOYSA-N 0 0 271.276 1.374 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C[C@H](O)[C@H](O)[C@@]3(C)C[C@H]12 ZINC000006481535 359180926 /nfs/dbraw/zinc/18/09/26/359180926.db2.gz ZFCRHGITKWEXDY-GDPGEXMMSA-N 0 0 266.337 1.262 40 30 biogenic,in-vitro CDEBRN COCCn1c(C#N)cc(N)c1N1CCCCCC1 ZINC000225872761 359626513 /nfs/dbraw/zinc/62/65/13/359626513.db2.gz JTXMADUAURYIEZ-UHFFFAOYSA-N 0 0 262.357 1.969 40 30 CDEBRN C[C@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCCCC1 ZINC000047289708 360979086 /nfs/dbraw/zinc/97/90/86/360979086.db2.gz CPVPBPGTPVZWBS-LBPRGKRZSA-N 0 0 285.347 1.689 40 30 CDEBRN C[C@@H]1C[C@@H]1N1C[C@H](NC(=O)C2(C#N)CCCCC2)CC1=O ZINC000081375556 297307760 /nfs/dbraw/zinc/30/77/60/297307760.db2.gz QYSRHHXLVLGFEL-UPJWGTAASA-N 0 0 289.379 1.586 40 30 CDEBRN COc1ccccc1NC(=O)Cn1c(C)c(N)cc1C#N ZINC000225860836 189766257 /nfs/dbraw/zinc/76/62/57/189766257.db2.gz WPMOIIIPMDINKD-UHFFFAOYSA-N 0 0 284.319 1.898 40 30 CDEBRN N#Cc1ccc(S(=O)(=O)N2CCCCC2)cc1N ZINC000223702904 370072776 /nfs/dbraw/zinc/07/27/76/370072776.db2.gz LEZAPHKDKUKNHT-UHFFFAOYSA-N 0 0 265.338 1.315 40 30 CDEBRN COCc1c(C#N)c(N2CCOCC2)nc(C)c1[N+](=O)[O-] ZINC000019142982 374701395 /nfs/dbraw/zinc/70/13/95/374701395.db2.gz KGLQMRLMEZEBPA-UHFFFAOYSA-N 0 0 292.295 1.153 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000225656736 375177274 /nfs/dbraw/zinc/17/72/74/375177274.db2.gz GVRNVDHOBMXLIR-GRYCIOLGSA-N 0 0 283.736 1.559 40 30 CDEBRN Cc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 ZINC000225858401 375219403 /nfs/dbraw/zinc/21/94/03/375219403.db2.gz NHUXQHYFBRNZKP-SNVBAGLBSA-N 0 0 260.341 1.509 40 30 CDEBRN N#Cc1c(F)cccc1N[C@H]1CCCN(CCO)C1=O ZINC000133190521 375716774 /nfs/dbraw/zinc/71/67/74/375716774.db2.gz JTZWRJQGCXJQRX-ZDUSSCGKSA-N 0 0 277.299 1.093 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 ZINC000218451367 375838519 /nfs/dbraw/zinc/83/85/19/375838519.db2.gz WKSJFMPALQZIIK-HZSPNIEDSA-N 0 0 277.345 1.468 40 30 CDEBRN Cc1cc(N(C)C)nc(NC(=O)N[C@]2(C)CCCOC2)n1 ZINC000328650317 375908626 /nfs/dbraw/zinc/90/86/26/375908626.db2.gz JCOACMQUWZPFBC-CQSZACIVSA-N 0 0 293.371 1.555 40 30 CDEBRN CC(C)(C)OC(=O)N1CC[C@H](OS(C)(=O)=O)[C@@H](F)C1 ZINC000049587219 377902712 /nfs/dbraw/zinc/90/27/12/377902712.db2.gz IBRYORODRHGOCR-IUCAKERBSA-N 0 0 297.348 1.310 40 30 CDEBRN C=CCN1CC[C@]2(CN(C(=O)c3cccnc3)C[C@H]2C)C1=O ZINC000096201683 256804990 /nfs/dbraw/zinc/80/49/90/256804990.db2.gz AQLDEUZBTHRTMV-CXAGYDPISA-N 0 0 299.374 1.578 40 30 CDEBRN N#C[C@@]1(C=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217995785 130765368 /nfs/dbraw/zinc/76/53/68/130765368.db2.gz ZTPHTUZRSYJSKG-GHMZBOCLSA-N 0 0 269.709 1.595 40 30 CDEBRN COC[C@@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218394291 130768512 /nfs/dbraw/zinc/76/85/12/130768512.db2.gz DTFSJTGCNVNYAY-AVGNSLFASA-N 0 0 283.324 1.492 40 30 CDEBRN C=C(C)C(=O)Nc1cccc(C(=O)N2CCOCC2)c1 ZINC000255190519 131144736 /nfs/dbraw/zinc/14/47/36/131144736.db2.gz XTHPMFYBLKXQIH-UHFFFAOYSA-N 0 0 274.320 1.674 40 30 CDEBRN C[C@@H](C#N)CNC(=O)C(=O)NCCCc1ccccc1 ZINC000079049900 393124103 /nfs/dbraw/zinc/12/41/03/393124103.db2.gz XICYFINDMSMZAC-LBPRGKRZSA-N 0 0 273.336 1.011 40 30 CDEBRN CCO[C@@H]1CC[C@@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000001568685 286216700 /nfs/dbraw/zinc/21/67/00/286216700.db2.gz UFCOYCYLNQWKCJ-NWDGAFQWSA-N 0 0 270.292 1.458 40 30 CDEBRN COC(CCNC1=CC(=O)c2ccccc2C1=O)OC ZINC000004262823 169950115 /nfs/dbraw/zinc/95/01/15/169950115.db2.gz XARWXXBOTBELBC-UHFFFAOYSA-N 0 0 275.304 1.548 40 30 CDEBRN C#CCNC(=O)/C(=C\c1ccc[nH]1)NC(=O)c1ccccc1 ZINC000004983873 170048988 /nfs/dbraw/zinc/04/89/88/170048988.db2.gz FCNNGCYOOMRKBZ-NTCAYCPXSA-N 0 0 293.326 1.535 40 30 CDEBRN C=CCN(C(=O)c1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000005059332 170062124 /nfs/dbraw/zinc/06/21/24/170062124.db2.gz HEQPSZMLKOQXJZ-CYBMUJFWSA-N 0 0 279.361 1.502 40 30 CDEBRN CCOC(=O)[C@H](Cc1ccc(OC)c(C#N)c1)NC(C)=O ZINC000005833051 170144916 /nfs/dbraw/zinc/14/49/16/170144916.db2.gz DCDILFIAECFHFW-ZDUSSCGKSA-N 0 0 290.319 1.177 40 30 CDEBRN COCCOC1=C(Cl)C(=O)c2c(O)ccc(O)c2C1=O ZINC000006385396 170197306 /nfs/dbraw/zinc/19/73/06/170197306.db2.gz QJOZREARNBJXFO-UHFFFAOYSA-N 0 0 298.678 1.590 40 30 CDEBRN CC[C@@H]1S/C(=N/N=C/c2ccc(O)c(OC)c2)NC1=O ZINC000008198561 170324181 /nfs/dbraw/zinc/32/41/81/170324181.db2.gz NZKMBJUVPVJBSP-NGPAHMQLSA-N 0 0 293.348 1.732 40 30 CDEBRN C=CCNC(=O)CN(CC)S(=O)(=O)c1ccc(C)cc1 ZINC000039986786 174182100 /nfs/dbraw/zinc/18/21/00/174182100.db2.gz NQZHGLJNSQKJQB-UHFFFAOYSA-N 0 0 296.392 1.308 40 30 CDEBRN C=CCn1nc(C)c(CCC(=O)NC[C@H]2CCCO2)c1C ZINC000072242978 176349718 /nfs/dbraw/zinc/34/97/18/176349718.db2.gz JKHVVUPUUSDQRU-CQSZACIVSA-N 0 0 291.395 1.914 40 30 CDEBRN CNC(=O)[C@H](C#N)C(=O)C[C@H](C)c1ccccc1OC ZINC000078411076 177339561 /nfs/dbraw/zinc/33/95/61/177339561.db2.gz KRBRDHHQWUYVAG-CMPLNLGQSA-N 0 0 274.320 1.644 40 30 CDEBRN Cc1ncc(NC(=O)N2CC[C@@H](c3nccn3C)C2)cn1 ZINC000328875336 263886006 /nfs/dbraw/zinc/88/60/06/263886006.db2.gz RZFKSYGSCMPDTB-LLVKDONJSA-N 0 0 286.339 1.554 40 30 CDEBRN COc1cnc(NC(=O)N[C@@H](C)c2nc(C)no2)s1 ZINC000330724744 264025670 /nfs/dbraw/zinc/02/56/70/264025670.db2.gz JGOFXLAHBQEKTO-YFKPBYRVSA-N 0 0 283.313 1.930 40 30 CDEBRN O=C1[C@@H]2CC/C(=N/O)C[C@@H]2C(=O)N1C1CCCCC1 ZINC000100699880 304700012 /nfs/dbraw/zinc/70/00/12/304700012.db2.gz BCRFUBDKKLLIST-OGJMLENDSA-N 0 0 264.325 1.934 40 30 CDEBRN COc1ccc(OC)c(C=NN2C(=O)CSC2=S)c1 ZINC000059402192 524803219 /nfs/dbraw/zinc/80/32/19/524803219.db2.gz BPTZDJGHDCHGDJ-MLPAPPSSSA-N 0 0 296.373 1.898 40 30 CDEBRN CO[C@@H]1CSC2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000575405336 342451868 /nfs/dbraw/zinc/45/18/68/342451868.db2.gz YQMAZHWANWWAEB-ZDUSSCGKSA-N 0 0 288.372 1.905 40 30 CDEBRN N#Cc1ccc(C(=O)OCC(=O)N2CCCC2)c(F)c1 ZINC000409208178 230413080 /nfs/dbraw/zinc/41/30/80/230413080.db2.gz BQEPTBDFSJGXAC-UHFFFAOYSA-N 0 0 276.267 1.477 40 30 CDEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1ccc(C)o1 ZINC000096056525 185077488 /nfs/dbraw/zinc/07/74/88/185077488.db2.gz SEBMUNJXDDIHDM-CHWSQXEVSA-N 0 0 288.347 1.980 40 30 CDEBRN C=CCN(c1ccc(C(=O)N(C)C)cc1)S(C)(=O)=O ZINC000000581904 346028239 /nfs/dbraw/zinc/02/82/39/346028239.db2.gz HIUJOTFLILUQHR-UHFFFAOYSA-N 0 0 282.365 1.340 40 30 CDEBRN CC1=CC(=O)C=C/C1=N\S(=O)(=O)c1ccccc1 ZINC000015223350 356409772 /nfs/dbraw/zinc/40/97/72/356409772.db2.gz YSOGAMINGPOTIC-BUHFOSPRSA-N 0 0 261.302 1.902 40 30 CDEBRN N#Cc1cc(F)ccc1N1CCC[C@H]1C(=O)NC1CC1 ZINC000134897379 356453873 /nfs/dbraw/zinc/45/38/73/356453873.db2.gz OCQIQSINRNWEBX-AWEZNQCLSA-N 0 0 273.311 1.945 40 30 CDEBRN COc1ccc2nc(SCC(N)=O)c(C#N)cc2c1 ZINC000000422028 356617362 /nfs/dbraw/zinc/61/73/62/356617362.db2.gz VHCKRKPMOJBFMQ-UHFFFAOYSA-N 0 0 273.317 1.692 40 30 CDEBRN C#CCOC(=O)c1cc2n[nH]nc2c(Br)c1 ZINC000073633968 356937574 /nfs/dbraw/zinc/93/75/74/356937574.db2.gz LGOFDMFERASJLY-UHFFFAOYSA-N 0 0 280.081 1.510 40 30 CDEBRN N#Cc1nnc2sc(-c3ccc(C#N)cc3)nn12 ZINC000041126827 283259649 /nfs/dbraw/zinc/25/96/49/283259649.db2.gz CLLITRKXLFEHQX-UHFFFAOYSA-N 0 0 252.262 1.596 40 30 CDEBRN CC(=O)Oc1ccc(NC(=O)C(F)(F)F)c(C#N)c1 ZINC000225782852 357471428 /nfs/dbraw/zinc/47/14/28/357471428.db2.gz CRTVWQBTSPHKCP-UHFFFAOYSA-N 0 0 272.182 1.984 40 30 CDEBRN CCOC(=O)C1(O)CCN(c2ccc(C#N)cc2F)CC1 ZINC000075053490 366419357 /nfs/dbraw/zinc/41/93/57/366419357.db2.gz AVQOLDZYHGMYGD-UHFFFAOYSA-N 0 0 292.310 1.592 40 30 CDEBRN C=C[C@@H](OP(=O)(OC)OC)[C@@](C)(O)C(C)=O ZINC000001674611 361467393 /nfs/dbraw/zinc/46/73/93/361467393.db2.gz RTLSPMUUWMJQRT-BDAKNGLRSA-N 0 0 252.203 1.299 40 30 CDEBRN COc1cccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c1 ZINC000409351362 364048923 /nfs/dbraw/zinc/04/89/23/364048923.db2.gz TZCDZINGOWJXGC-UHFFFAOYSA-N 0 0 295.298 1.993 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218246794 365030496 /nfs/dbraw/zinc/03/04/96/365030496.db2.gz MRLMQYZJTOXQPH-MELADBBJSA-N 0 0 279.361 1.662 40 30 CDEBRN CC(=O)O[C@@H](NC(=O)CC#N)C(Cl)(Cl)Cl ZINC000003161759 367135825 /nfs/dbraw/zinc/13/58/25/367135825.db2.gz AADMPHFPLJLCFD-ZCFIWIBFSA-N 0 0 273.503 1.276 40 30 CDEBRN Cc1c(N)cc(C#N)n1CC(=O)N1CCCCCC1 ZINC000225859443 189766543 /nfs/dbraw/zinc/76/65/43/189766543.db2.gz PBNCZQCNUYNJDE-UHFFFAOYSA-N 0 0 260.341 1.653 40 30 CDEBRN CCOc1cc(C#N)cc(N)c1OCC(=O)N1CCCC1 ZINC000223703643 370072533 /nfs/dbraw/zinc/07/25/33/370072533.db2.gz ICIMESXKAYEWIL-UHFFFAOYSA-N 0 0 289.335 1.540 40 30 CDEBRN C=C(C)[C@H](O)[C@@H](O)c1c(OC)ccc2ccc(=O)oc21 ZINC000001649873 373162707 /nfs/dbraw/zinc/16/27/07/373162707.db2.gz DKEANOQWICTXTP-KBPBESRZSA-N 0 0 276.288 1.772 40 30 biogenic,in-vitro CDEBRN C=C(Br)CSc1nnc(CCOC)n1N ZINC000079107598 374771837 /nfs/dbraw/zinc/77/18/37/374771837.db2.gz GZKGCTSOPVLJPY-UHFFFAOYSA-N 0 0 293.190 1.182 40 30 CDEBRN Cc1ncnc2c1CCN(C(=O)c1cccc(C#N)c1)CC2 ZINC000096254985 375067886 /nfs/dbraw/zinc/06/78/86/375067886.db2.gz NIIFZRHGOIFZOR-UHFFFAOYSA-N 0 0 292.342 1.898 40 30 CDEBRN CCc1c(N)cc(C#N)n1CC(=O)N1CCCCC1 ZINC000225857965 375219530 /nfs/dbraw/zinc/21/95/30/375219530.db2.gz WMDDWOWJJKIMOW-UHFFFAOYSA-N 0 0 260.341 1.517 40 30 CDEBRN C=CCNC(=O)[C@@H](C)N1CCN(c2ccccc2O)CC1 ZINC000057503815 375515809 /nfs/dbraw/zinc/51/58/09/375515809.db2.gz HOQPACGWVZAKTJ-CYBMUJFWSA-N 0 0 289.379 1.205 40 30 CDEBRN C[C@@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C=CC(=O)[C@@]3(C)O[C@]231 ZINC000004984542 296263655 /nfs/dbraw/zinc/26/36/55/296263655.db2.gz GTDIWCITYRGAKM-NYAQSBGISA-N 0 0 262.305 1.631 40 30 CDEBRN COc1ccc(/C=N/C2=NNC(=O)[C@@H](C)S2)cc1 ZINC000041104942 379328565 /nfs/dbraw/zinc/32/85/65/379328565.db2.gz FQJGQMZYWRTHNE-OREIZAMCSA-N 0 0 263.322 1.637 40 30 CDEBRN COc1ccc([C@]2(O)CC(C)=NN2C(=O)CC#N)cc1 ZINC000408563164 533210736 /nfs/dbraw/zinc/21/07/36/533210736.db2.gz JBUBKYWNCGEDMD-CQSZACIVSA-N 0 0 273.292 1.362 40 30 CDEBRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1 ZINC000252516003 256690119 /nfs/dbraw/zinc/69/01/19/256690119.db2.gz PFDMROVKLDUMQW-JHJVBQTASA-N 0 0 265.334 1.008 40 30 CDEBRN CCS(=O)(=O)c1sc(N)c(C#N)c1C1CC1 ZINC000096532212 390541737 /nfs/dbraw/zinc/54/17/37/390541737.db2.gz DLTJVSUTAUJFBP-UHFFFAOYSA-N 0 0 256.352 1.873 40 30 CDEBRN CC(C)(C(=O)NC[C@H]1CCCN1S(C)(=O)=O)C1CC1 ZINC000329588666 391020865 /nfs/dbraw/zinc/02/08/65/391020865.db2.gz ZASBPWJTQBKZRZ-LLVKDONJSA-N 0 0 288.413 1.803 40 30 CDEBRN Cc1ncc([N+](=O)[O-])n1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005642153 391064765 /nfs/dbraw/zinc/06/47/65/391064765.db2.gz MWGPDNOPDGRYDI-DLGFQKNXSA-N 0 0 250.258 1.901 40 30 CDEBRN COC(=O)[C@]12C=C[C@H](CC1)C(C#N)(C#N)C2(C#N)C#N ZINC000001684110 291984342 /nfs/dbraw/zinc/98/43/42/291984342.db2.gz GBMTXUMSYNARHD-PWSUYJOCSA-N 0 0 266.260 1.193 40 30 CDEBRN Cn1nccc1[C@@H]1OCC[C@H]1CNC(=O)N1CC(F)C1 ZINC000329742355 391768213 /nfs/dbraw/zinc/76/82/13/391768213.db2.gz PITFRDOADYOYFV-JOYOIKCWSA-N 0 0 282.319 1.065 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2ccoc2)C(=O)NC1=S ZINC000231546430 392707617 /nfs/dbraw/zinc/70/76/17/392707617.db2.gz DHTMODFFLLXNDC-RMKNXTFCSA-N 0 0 262.290 1.092 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1ccc2c(c1)OCO2 ZINC000252515005 392797109 /nfs/dbraw/zinc/79/71/09/392797109.db2.gz FSQXCUXYKLTCKP-ZWKOPEQDSA-N 0 0 279.317 1.456 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(OC)cc1 ZINC000252514556 392797194 /nfs/dbraw/zinc/79/71/94/392797194.db2.gz CWCPONGNOLOZNW-JHJVBQTASA-N 0 0 268.334 1.411 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)CO ZINC000225632848 393197193 /nfs/dbraw/zinc/19/71/93/393197193.db2.gz WVSXHUFUQSFFFC-JHJVBQTASA-N 0 0 265.334 1.089 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2/C(=O)[C@H]3CC[C@@H]2C3)cc1 ZINC000104145653 292172371 /nfs/dbraw/zinc/17/23/71/292172371.db2.gz GUADFUXUUFDFET-ONVIOCPGSA-N 0 0 292.360 1.628 40 30 CDEBRN O=S1(=O)CC[C@@H](N/N=C/C(Cl)(Cl)Cl)C1 ZINC000005612900 170119689 /nfs/dbraw/zinc/11/96/89/170119689.db2.gz ADZINHWRVGNULP-POVNWIDQSA-N 0 0 279.576 1.119 40 30 CDEBRN CCc1n[nH]c(=O)n1N=Cc1c(O)ccc2ccccc21 ZINC000005837131 170145589 /nfs/dbraw/zinc/14/55/89/170145589.db2.gz XUKUKFOUKQSITG-SXGWCWSVSA-N 0 0 282.303 1.875 40 30 CDEBRN NC(=N[N+](=O)[O-])NN=Cc1ccc(Cl)cc1Cl ZINC000006525127 170209817 /nfs/dbraw/zinc/20/98/17/170209817.db2.gz OWODMAILXSDBNU-UUILKARUSA-N 0 0 276.083 1.423 40 30 CDEBRN C=CCN(c1ccccc1C(=O)OC)S(C)(=O)=O ZINC000008729422 170350318 /nfs/dbraw/zinc/35/03/18/170350318.db2.gz GYTGMKUMELTXNH-UHFFFAOYSA-N 0 0 269.322 1.425 40 30 CDEBRN C=CCNC(=O)c1cn(C)c2ccc(OCC)cc2c1=O ZINC000022237089 171380467 /nfs/dbraw/zinc/38/04/67/171380467.db2.gz TZVYWDYLPUMTHW-UHFFFAOYSA-N 0 0 286.331 1.853 40 30 CDEBRN CC(=O)Nc1cc(C)c(/C=N\NC(N)=S)cc1C ZINC000038198595 174136849 /nfs/dbraw/zinc/13/68/49/174136849.db2.gz XHDCFTUZSMMYFE-NSIKDUERSA-N 0 0 264.354 1.429 40 30 CDEBRN C=C(C)CN1CCN(C(=O)Cn2nc(C)cc2C)CC1 ZINC000072398354 176396622 /nfs/dbraw/zinc/39/66/22/176396622.db2.gz CTHCHTQEVRRGNI-UHFFFAOYSA-N 0 0 276.384 1.220 40 30 CDEBRN CC1(C)OC(=O)C(=Cc2cccc(C#N)c2)C(=O)O1 ZINC000001624764 281399049 /nfs/dbraw/zinc/39/90/49/281399049.db2.gz WQMSWIOHDAPFIP-UHFFFAOYSA-N 0 0 257.245 1.778 40 30 CDEBRN CC1=C[C@H]2C(=O)[C@@](C)(O)[C@@H]1[C@H]1[C@](C)(O)C(=O)C=C[C@]21C ZINC000004720706 281696919 /nfs/dbraw/zinc/69/69/19/281696919.db2.gz YZZXAJIWLRXAHA-RZXMJWRJSA-N 0 0 276.332 1.025 40 30 CDEBRN CC1=C[C@]2(OC=C(C3CCC(C=O)CC3)C2=O)OC1=O ZINC000013909850 281697995 /nfs/dbraw/zinc/69/79/95/281697995.db2.gz NQSKLGFKNUGTFE-NWHVRFAMSA-N 0 0 276.288 1.674 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(OCC=C)cc1 ZINC000408709836 526524091 /nfs/dbraw/zinc/52/40/91/526524091.db2.gz XRXGGWOYKQRKNV-UHFFFAOYSA-N 0 0 260.293 1.492 40 30 CDEBRN O=C(NCc1ccn2ccnc2c1)N1CC[C@](F)(CO)C1 ZINC000328685634 538325262 /nfs/dbraw/zinc/32/52/62/538325262.db2.gz FSMFDCPEGIINGU-CQSZACIVSA-N 0 0 292.314 1.155 40 30 CDEBRN CCC[C@@H]1C(=O)N(C)C(=O)C1=NNc1ccccc1 ZINC000256055599 362569169 /nfs/dbraw/zinc/56/91/69/362569169.db2.gz MRUZIOVRLBFELN-NRMVZKHRSA-N 0 0 259.309 1.869 40 30 CDEBRN COC(=O)C1=C[C@H]2[C@H]3[C@@H]1C=C[C@@H]3C(C#N)(C#N)C2(C#N)C#N ZINC000045070589 290927434 /nfs/dbraw/zinc/92/74/34/290927434.db2.gz BHUXPMIGPXBCNJ-IXOXFDKPSA-N 0 0 290.282 1.215 40 30 CDEBRN CSc1ccc(C=Nc2c[nH]c(=O)[nH]c2=O)cc1 ZINC000003265898 363130991 /nfs/dbraw/zinc/13/09/91/363130991.db2.gz BZACYFRBZWJJFI-AWNIVKPZSA-N 0 0 261.306 1.536 40 30 CDEBRN CC#CCOc1cccc(NC(=O)CN2CCCC2=O)c1 ZINC000165983572 188634490 /nfs/dbraw/zinc/63/44/90/188634490.db2.gz UDELJUPCHCGEBL-UHFFFAOYSA-N 0 0 286.331 1.650 40 30 CDEBRN CC/C=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000004683662 356040695 /nfs/dbraw/zinc/04/06/95/356040695.db2.gz DRORFIUUENOWQP-WQLSENKSSA-N 0 0 269.326 1.319 40 30 CDEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@@H]3C2=O)cc1 ZINC000015223525 283152824 /nfs/dbraw/zinc/15/28/24/283152824.db2.gz CLFQIEKJOLDOEQ-RNJOBUHISA-N 0 0 266.256 1.001 40 30 CDEBRN COc1cc2cccnc2c(NCCNC(=N)NC#N)c1 ZINC000031777935 356769834 /nfs/dbraw/zinc/76/98/34/356769834.db2.gz UXSYTLSDHVWZGB-UHFFFAOYSA-N 0 0 284.323 1.041 40 30 CDEBRN C=CCOC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)OCC=C ZINC000004428466 360777261 /nfs/dbraw/zinc/77/72/61/360777261.db2.gz GSJILIBJNYDORI-MPZDIEGVSA-N 0 0 262.305 1.883 40 30 CDEBRN C=CCN(c1ccc(C(=O)NCC)cc1)S(C)(=O)=O ZINC000000582810 361450212 /nfs/dbraw/zinc/45/02/12/361450212.db2.gz WJRXOFBHICMKCU-UHFFFAOYSA-N 0 0 282.365 1.388 40 30 CDEBRN COc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218066139 363817191 /nfs/dbraw/zinc/81/71/91/363817191.db2.gz RKXMMDDJIQLZSE-VXGBXAGGSA-N 0 0 276.317 1.239 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccnc1 ZINC000409358343 364057363 /nfs/dbraw/zinc/05/73/63/364057363.db2.gz LLLTYWWHDINYJX-UHFFFAOYSA-N 0 0 266.260 1.379 40 30 CDEBRN C[C@]12CCC(=O)C=C1CC[C@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 ZINC000004831268 364821236 /nfs/dbraw/zinc/82/12/36/364821236.db2.gz AOMIEBNQFOURPP-AHDPXTMNSA-N 0 0 250.338 1.824 40 30 CDEBRN N#Cc1c(NCc2ccco2)nc2ccccn2c1=N ZINC000222373179 189730583 /nfs/dbraw/zinc/73/05/83/189730583.db2.gz YMNYPLHVYMOCTJ-UHFFFAOYSA-N 0 0 265.276 1.891 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000225658802 368071099 /nfs/dbraw/zinc/07/10/99/368071099.db2.gz GDNJITHVQXPAJJ-RWMBFGLXSA-N 0 0 297.763 1.949 40 30 CDEBRN N#Cc1cc(N)c(Cc2cccc(Cl)c2)n1CC(N)=O ZINC000225857410 189766117 /nfs/dbraw/zinc/76/61/17/189766117.db2.gz BSJNPLONUYDORZ-UHFFFAOYSA-N 0 0 288.738 1.671 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@@H](O)[C@@H]12 ZINC000253388440 373681078 /nfs/dbraw/zinc/68/10/78/373681078.db2.gz VNVJJYZZBJKJFF-MZUVWLFZSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN CCOC(=O)[C@@H]1CCCN(c2ccc(N)cc2C#N)C1 ZINC000408712775 374111675 /nfs/dbraw/zinc/11/16/75/374111675.db2.gz PYEXVQIAOFEBOB-LLVKDONJSA-N 0 0 273.336 1.920 40 30 CDEBRN N#CCN1CCC(N2CC(=O)N(c3ccccc3)C2=O)CC1 ZINC000225822000 375212858 /nfs/dbraw/zinc/21/28/58/375212858.db2.gz KBWAPVJFQNJWKE-UHFFFAOYSA-N 0 0 298.346 1.443 40 30 CDEBRN Cc1ccc(F)cc1NC(=O)C(=O)N(C)[C@@H](C)CC#N ZINC000132140333 375404229 /nfs/dbraw/zinc/40/42/29/375404229.db2.gz XYYWHORLCMQVQQ-JTQLQIEISA-N 0 0 277.299 1.833 40 30 CDEBRN C=CCN1CC[C@]2(CCCN(C(=O)[C@H]3CCOC3)C2)C1=O ZINC000096224122 378389321 /nfs/dbraw/zinc/38/93/21/378389321.db2.gz AYSSCRFCDIGGJP-BBRMVZONSA-N 0 0 292.379 1.050 40 30 CDEBRN C=CCn1c(SCC(=O)OC)nc2ccccc2c1=O ZINC000000028519 169508558 /nfs/dbraw/zinc/50/85/58/169508558.db2.gz RTVOYPYNPZBAKY-UHFFFAOYSA-N 0 0 290.344 1.848 40 30 CDEBRN C#CCN(C)S(=O)(=O)Cc1ccc(CC)cc1 ZINC000225460524 533110922 /nfs/dbraw/zinc/11/09/22/533110922.db2.gz DKBBJNILHLCASP-UHFFFAOYSA-N 0 0 251.351 1.644 40 30 CDEBRN N#Cc1ccc(N2CC3(C2)CCN(c2ncccn2)C3)nc1 ZINC000096202565 256822431 /nfs/dbraw/zinc/82/24/31/256822431.db2.gz OMLSHDMFQFDTCZ-UHFFFAOYSA-N 0 0 292.346 1.460 40 30 CDEBRN C[C@@H](/C(=N/[O-])c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096524485 390538710 /nfs/dbraw/zinc/53/87/10/390538710.db2.gz ZIABITYANTYEFC-UKMFXHQASA-N 0 0 272.282 1.206 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225651584 393197505 /nfs/dbraw/zinc/19/75/05/393197505.db2.gz NBEMGHPOFWBOJO-RDBSUJKOSA-N 0 0 279.361 1.262 40 30 CDEBRN O=C(/N=C/NC(=O)c1cccnc1)c1cccnc1 ZINC000005676419 170127012 /nfs/dbraw/zinc/12/70/12/170127012.db2.gz SAARKCRSHRQDAS-UHFFFAOYSA-N 0 0 254.249 1.075 40 30 CDEBRN CC(=CC(=O)Nc1ccc(C)c(C)c1)NNC(N)=S ZINC000005809934 170142009 /nfs/dbraw/zinc/14/20/09/170142009.db2.gz JORBFIDVPZEENW-YBEGLDIGSA-N 0 0 278.381 1.841 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@]1(O)CCC(=O)[C@]21C ZINC000006495064 170207257 /nfs/dbraw/zinc/20/72/57/170207257.db2.gz GEUJJEYGSRWXPC-GRPXYMBPSA-N 0 0 264.321 1.614 40 30 CDEBRN C/C(=N\OCC(=O)O[C@@H](C)C#N)c1ccc2c(c1)OCO2 ZINC000007631878 170294659 /nfs/dbraw/zinc/29/46/59/170294659.db2.gz MYAZBFAHXTWBNH-RKMZRFOKSA-N 0 0 290.275 1.611 40 30 CDEBRN CCOC(=O)[C@@H](NC(C)=O)C(C)N=Nc1ccccc1 ZINC000008581125 170341822 /nfs/dbraw/zinc/34/18/22/170341822.db2.gz GQWCKZYVICZJOZ-ATTDUZETSA-N 0 0 277.324 1.542 40 30 CDEBRN Cc1[nH]nc2c1C(=O)C=C(N(CCO)c1ccccc1)C2=O ZINC000008652868 170343990 /nfs/dbraw/zinc/34/39/90/170343990.db2.gz KEHHDNNSUKAQBU-UHFFFAOYSA-N 0 0 297.314 1.480 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(Br)c(C)c1 ZINC000042646158 174832186 /nfs/dbraw/zinc/83/21/86/174832186.db2.gz AWXXMPHAEJPVCA-UHFFFAOYSA-N 0 0 297.152 1.998 40 30 CDEBRN Cc1cc(N2CCN(C)CC2)nc(Cl)c1C#N ZINC000000162906 274706263 /nfs/dbraw/zinc/70/62/63/274706263.db2.gz HKQQDWOJLMCOPR-UHFFFAOYSA-N 0 0 250.733 1.667 40 30 CDEBRN CC#CC#C/C=C1\C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1 ZINC000005574965 276929532 /nfs/dbraw/zinc/92/95/32/276929532.db2.gz XQVRVLVORPSYNU-PHIGAYBXSA-N 0 0 256.257 1.655 40 30 endogenous,in-man CDEBRN CN1OC(C#N)(C#N)C(C#N)(C#N)[C@H]1c1ccccc1 ZINC000001697874 290315900 /nfs/dbraw/zinc/31/59/00/290315900.db2.gz WIGIDUPQAQIQPW-GFCCVEGCSA-N 0 0 263.260 1.424 40 30 CDEBRN Cc1[nH]nc2c1C(=NNC(N)=S)CC(C)(C)C2 ZINC000013080825 293126017 /nfs/dbraw/zinc/12/60/17/293126017.db2.gz FQVPJQGJNCWWHI-OVCLIPMQSA-N 0 0 251.359 1.228 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1cccc(F)c1 ZINC000242648363 517741670 /nfs/dbraw/zinc/74/16/70/517741670.db2.gz QUFHTXMXTIAHLC-QJPTWQEYSA-N 0 0 253.298 1.866 40 30 CDEBRN OC[C@@H](O)[C@H](O)CN=Nc1cc(Cl)ccc1Cl ZINC000004946080 534380558 /nfs/dbraw/zinc/38/05/58/534380558.db2.gz YKZITUWWSXOTOH-RASBWHHFSA-N 0 0 279.123 1.105 40 30 CDEBRN Cn1ccnc1SCC(=O)N(CCC#N)CCC#N ZINC000006382795 527448611 /nfs/dbraw/zinc/44/86/11/527448611.db2.gz XOODGJJHQUQRFP-UHFFFAOYSA-N 0 0 277.353 1.168 40 30 CDEBRN COC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000039259234 1158519467 /nfs/dbraw/zinc/51/94/67/1158519467.db2.gz VTRAVDQEUZEGOT-JLHYYAGUSA-N 0 0 265.225 1.125 40 30 CDEBRN CC1=NOC(=O)/C1=C\c1ccc(N2CCOCC2)cc1 ZINC000016161083 1165646754 /nfs/dbraw/zinc/64/67/54/1165646754.db2.gz TWEAUWBVAUHVBU-UVTDQMKNSA-N 0 0 272.304 1.839 40 30 CDEBRN CC(=O)C1=C(C)N(C)C(=S)N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000006050391 341998765 /nfs/dbraw/zinc/99/87/65/341998765.db2.gz HOUKLRJPIQDXIJ-NSHDSACASA-N 0 0 295.320 1.912 40 30 CDEBRN C=CCOCc1n[nH]c2c1CN(C1CCOCC1)C2 ZINC000096086699 185093989 /nfs/dbraw/zinc/09/39/89/185093989.db2.gz PSLAUADNQPCRAZ-UHFFFAOYSA-N 0 0 263.341 1.607 40 30 CDEBRN N#C[C@@]12COC(=O)N1[C@@H](Cc1ccccc1)COC2 ZINC000329780452 349340496 /nfs/dbraw/zinc/34/04/96/349340496.db2.gz YZLPRPROYPCMHG-GXTWGEPZSA-N 0 0 258.277 1.342 40 30 CDEBRN CCOc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1 ZINC000256048313 350908206 /nfs/dbraw/zinc/90/82/06/350908206.db2.gz SCQZQLWMYPSRAP-UHFFFAOYSA-N 0 0 299.334 1.374 40 30 CDEBRN N#Cc1c(N)nc(C(=O)c2ccccc2)c(C#N)c1N ZINC000019204401 283078003 /nfs/dbraw/zinc/07/80/03/283078003.db2.gz DKPDNQUBUYDLPG-UHFFFAOYSA-N 0 0 263.260 1.220 40 30 CDEBRN CC(C)N(C)C1=CC(=O)C(N(C)C(C)C)=CC1=O ZINC000001667118 355945481 /nfs/dbraw/zinc/94/54/81/355945481.db2.gz NGNYLZMYGUUXSM-UHFFFAOYSA-N 0 0 250.342 1.586 40 30 CDEBRN C#CCn1c2ccccc2nc1-c1nonc1NC(C)=O ZINC000408729454 356127082 /nfs/dbraw/zinc/12/70/82/356127082.db2.gz BNAINLFSPIMUBR-UHFFFAOYSA-N 0 0 281.275 1.100 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cccs1 ZINC000072238184 356670722 /nfs/dbraw/zinc/67/07/22/356670722.db2.gz VWVAGEALOGMYRR-MFKMUULPSA-N 0 0 278.377 1.960 40 30 CDEBRN C=CCNC(=S)Nc1nc(Cl)cc(OC)n1 ZINC000225926259 360632036 /nfs/dbraw/zinc/63/20/36/360632036.db2.gz CLKPTJRCCOVJTD-UHFFFAOYSA-N 0 0 258.734 1.611 40 30 CDEBRN N#Cc1ccc(OCCCN2CCS(=O)CC2)cc1 ZINC000049691705 364737573 /nfs/dbraw/zinc/73/75/73/364737573.db2.gz AVYVMOQUGDVIHZ-UHFFFAOYSA-N 0 0 278.377 1.391 40 30 CDEBRN C#CCOC1CCN(C(=O)Cc2ccccc2O)CC1 ZINC000078929384 364819877 /nfs/dbraw/zinc/81/98/77/364819877.db2.gz WIQDBZMJKKDMNM-UHFFFAOYSA-N 0 0 273.332 1.576 40 30 CDEBRN N#Cc1ccc(C(=O)N[C@H]2CC(=O)N(C3CC3)C2)cc1 ZINC000075161439 367945636 /nfs/dbraw/zinc/94/56/36/367945636.db2.gz XLNMDUOMDVNQJS-LBPRGKRZSA-N 0 0 269.304 1.051 40 30 CDEBRN Cc1nc2c(cc1C#N)[C@H](NCCO)Oc1ccccc1-2 ZINC000013220955 374661169 /nfs/dbraw/zinc/66/11/69/374661169.db2.gz XOKZSXIQLADSQA-MRXNPFEDSA-N 0 0 281.315 1.902 40 30 CDEBRN COc1ccccc1[C@H](C#N)NC(=O)Cc1c(C)n[nH]c1C ZINC000225539628 375160975 /nfs/dbraw/zinc/16/09/75/375160975.db2.gz HNCJDRVZZDONMF-AWEZNQCLSA-N 0 0 298.346 1.959 40 30 CDEBRN CCOCCn1c(C#N)cc(N)c1O[C@H](C)COC ZINC000225877840 375223746 /nfs/dbraw/zinc/22/37/46/375223746.db2.gz QFJGGSWERCEFKC-SNVBAGLBSA-N 0 0 267.329 1.392 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)C1(C#N)C#N ZINC000218019439 375778018 /nfs/dbraw/zinc/77/80/18/375778018.db2.gz JQGUAXFDHNVIBF-VXGBXAGGSA-N 0 0 260.318 1.621 40 30 CDEBRN CCOC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218411448 375829749 /nfs/dbraw/zinc/82/97/49/375829749.db2.gz VXUOCSCKCWWYRI-HZSPNIEDSA-N 0 0 297.351 1.883 40 30 CDEBRN CC(C)(C)c1nnc(N/N=C/c2cccs2)n(N)c1=O ZINC000004279680 375953074 /nfs/dbraw/zinc/95/30/74/375953074.db2.gz CPCBNAZHYBPSPO-VGOFMYFVSA-N 0 0 292.368 1.157 40 30 CDEBRN COc1cc(Br)cc(C#N)c1OCCO ZINC000004202737 375920380 /nfs/dbraw/zinc/92/03/80/375920380.db2.gz PXALNPONAUQQCK-UHFFFAOYSA-N 0 0 272.098 1.700 40 30 CDEBRN C#CCNC(=O)c1c(-c2ccccc2)noc1[C@H](C)O ZINC000253395020 533175341 /nfs/dbraw/zinc/17/53/41/533175341.db2.gz BNIQFVDYVACVST-JTQLQIEISA-N 0 0 270.288 1.758 40 30 biogenic,in-vitro CDEBRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 ZINC000225645490 256700189 /nfs/dbraw/zinc/70/01/89/256700189.db2.gz YIQGUVSTHMTJAK-AGIUHOORSA-N 0 0 263.318 1.214 40 30 CDEBRN C#CCOC(=O)c1cc(-n2cnnc2)ccc1N1CCCC1 ZINC000226278549 130822103 /nfs/dbraw/zinc/82/21/03/130822103.db2.gz GZSQYGCXDZWGGS-UHFFFAOYSA-N 0 0 296.330 1.658 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)CO ZINC000218340782 397607466 /nfs/dbraw/zinc/60/74/66/397607466.db2.gz ZYYLIJAKLBWQIW-UTUOFQBUSA-N 0 0 285.752 1.353 40 30 CDEBRN O=[N+]([O-])c1ccc(S(=O)(=O)O[C@@H]2C[C@H]3CC[C@@H]2O3)cc1 ZINC000002145658 169776629 /nfs/dbraw/zinc/77/66/29/169776629.db2.gz IFAKTJCLYIQTMW-ADEWGFFLSA-N 0 0 299.304 1.620 40 30 CDEBRN COC(=O)c1cc(=O)nc(N/N=C/c2ccco2)s1 ZINC000006385180 170196565 /nfs/dbraw/zinc/19/65/65/170196565.db2.gz BUQRVRCMTXXGRU-WUXMJOGZSA-N 0 0 279.277 1.329 40 30 CDEBRN CC(=CC(=O)Nc1ccc(C)cc1C)N=NC(N)N ZINC000006486859 170205383 /nfs/dbraw/zinc/20/53/83/170205383.db2.gz GEVFDYOKUQZCAJ-LICLKQGHSA-N 0 0 261.329 1.281 40 30 CDEBRN N#CCc1cccc(C(=O)OCCNc2ncccn2)c1 ZINC000069589627 260150460 /nfs/dbraw/zinc/15/04/60/260150460.db2.gz KMEAHZZZIMJLQR-UHFFFAOYSA-N 0 0 282.303 1.812 40 30 CDEBRN CCOC(=O)C#Cc1ccc(C#CC(=O)OCC)cc1 ZINC000001564253 276272417 /nfs/dbraw/zinc/27/24/17/276272417.db2.gz VXHLFKXIFYDPFI-UHFFFAOYSA-N 0 0 270.284 1.516 40 30 CDEBRN C=C1C(=O)O[C@@H]2C=C(C)C[C@@H](O)C=C(C)C[C@@H](O)[C@@H]12 ZINC000299888317 277811873 /nfs/dbraw/zinc/81/18/73/277811873.db2.gz FGJATCOCAOQTBA-REWJHTLYSA-N 0 0 264.321 1.492 40 30 CDEBRN COc1ccc(S(=O)(=O)/N=C2/C=CC(=O)C(C)=C2)cc1 ZINC000016779820 277922493 /nfs/dbraw/zinc/92/24/93/277922493.db2.gz FJEWMAVKHVNWET-PTNGSMBKSA-N 0 0 291.328 1.910 40 30 CDEBRN N#C[C@]12CC3(C[C@@H]1CCC1(C2)OCCO1)OCCO3 ZINC000008655537 303173895 /nfs/dbraw/zinc/17/38/95/303173895.db2.gz GXEJPZLKSIVTHI-RYUDHWBXSA-N 0 0 265.309 1.576 40 30 CDEBRN CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@](C)(O)[C@@H]1CC=C(C)C ZINC001772591236 1159179249 /nfs/dbraw/zinc/17/92/49/1159179249.db2.gz NABYIJSMHAFYTF-CAPXZKIUSA-N 0 0 296.363 1.426 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)C=O ZINC000218544400 333133110 /nfs/dbraw/zinc/13/31/10/333133110.db2.gz UDXWYMJCYDRWFS-XQQFMLRXSA-N 0 0 281.308 1.435 40 30 CDEBRN CSC(=NC#N)NCCSCc1[nH]cnc1C ZINC000005116130 525286182 /nfs/dbraw/zinc/28/61/82/525286182.db2.gz WSUNDBVVUCLXTG-UHFFFAOYSA-N 0 0 269.399 1.741 40 30 CDEBRN N#Cc1ccc(C(=O)N[C@H]2CCc3[nH]c(=O)ccc3C2)cc1 ZINC000096086833 185093717 /nfs/dbraw/zinc/09/37/17/185093717.db2.gz GDGQRXPYXGYWBL-AWEZNQCLSA-N 0 0 293.326 1.534 40 30 CDEBRN C=CCCCN1C(=O)C[C@@H](Cc2cnn(C)c2)C1=O ZINC000072675549 361884963 /nfs/dbraw/zinc/88/49/63/361884963.db2.gz QBEFMBNTAMXJRZ-GFCCVEGCSA-N 0 0 261.325 1.304 40 30 CDEBRN N#Cc1ccc(Nc2cnn(CC(=O)NC3CC3)c2)nc1 ZINC000052487550 362529274 /nfs/dbraw/zinc/52/92/74/362529274.db2.gz WNTKOESHOMKUSP-UHFFFAOYSA-N 0 0 282.307 1.172 40 30 CDEBRN COC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N ZINC000255189222 345257125 /nfs/dbraw/zinc/25/71/25/345257125.db2.gz OMSSIXJBBGLLDY-BXUZGUMPSA-N 0 0 251.245 1.500 40 30 CDEBRN CC(=O)N1CCC(=NOS(=O)(=O)c2ccccc2)CC1 ZINC000408613050 356024286 /nfs/dbraw/zinc/02/42/86/356024286.db2.gz WXMRNEXHXPKTAM-UHFFFAOYSA-N 0 0 296.348 1.390 40 30 CDEBRN N/C(=N/O)c1ccc(I)cc1 ZINC000006505900 356075719 /nfs/dbraw/zinc/07/57/19/356075719.db2.gz IZOWTMSTHJGGCO-UHFFFAOYSA-N 0 0 262.050 1.386 40 30 CDEBRN C=CCNC(=O)CN(c1cc(C)cc(C)c1)S(C)(=O)=O ZINC000019947117 358226844 /nfs/dbraw/zinc/22/68/44/358226844.db2.gz WOIMZLPDWOXLLS-UHFFFAOYSA-N 0 0 296.392 1.372 40 30 CDEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1cccc(O)c1)[C@H]1C=C[C@@H]2CC1 ZINC000004305405 358587467 /nfs/dbraw/zinc/58/74/67/358587467.db2.gz AWWXQDIPSLZJHT-HTYHXWPKSA-N 0 0 296.326 1.923 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)CO ZINC000225635917 359605181 /nfs/dbraw/zinc/60/51/81/359605181.db2.gz OUNXBPCSWYILCM-HZSPNIEDSA-N 0 0 295.360 1.098 40 30 CDEBRN CC(C)(C)OC(=O)N1CC[C@@H](CCOS(C)(=O)=O)C1 ZINC000095083239 360549875 /nfs/dbraw/zinc/54/98/75/360549875.db2.gz ITAMCMGHPLATPO-JTQLQIEISA-N 0 0 293.385 1.610 40 30 CDEBRN CCOc1cc(/C=N/O)cc(Cl)c1OCC(N)=O ZINC000005953423 364844089 /nfs/dbraw/zinc/84/40/89/364844089.db2.gz YGDSDYQYWRRCIS-LHHJGKSTSA-N 0 0 272.688 1.411 40 30 CDEBRN Cc1[nH]c2nc(-c3ccncc3)nn2c(=O)c1CCC#N ZINC000010338651 365074444 /nfs/dbraw/zinc/07/44/44/365074444.db2.gz UFIVWDDKLLCGJH-UHFFFAOYSA-N 0 0 280.291 1.244 40 30 CDEBRN CS(=O)(=O)OCc1cccc(Br)c1 ZINC000161773997 367327502 /nfs/dbraw/zinc/32/75/02/367327502.db2.gz FKWAPFZJCTVKNJ-UHFFFAOYSA-N 0 0 265.128 1.925 40 30 CDEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218407571 367589316 /nfs/dbraw/zinc/58/93/16/367589316.db2.gz GRZGBTZSNHDTCU-MELADBBJSA-N 0 0 297.351 1.883 40 30 CDEBRN CCn1cc([C@@H]2CN(c3cc(C#N)ccn3)CCO2)cn1 ZINC000225473766 374482735 /nfs/dbraw/zinc/48/27/35/374482735.db2.gz FBVJIWLXDRUORD-AWEZNQCLSA-N 0 0 283.335 1.748 40 30 CDEBRN CC(C)(C)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462081 374662498 /nfs/dbraw/zinc/66/24/98/374662498.db2.gz ANBDZCHUCKMNTP-UHFFFAOYSA-N 0 0 286.379 1.835 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 ZINC000225660057 375178157 /nfs/dbraw/zinc/17/81/57/375178157.db2.gz NEQHQCNJQXPKQZ-ZNMIVQPWSA-N 0 0 291.372 1.858 40 30 CDEBRN C=CCN(C(=O)OCC)[C@]1(C)CCS(=O)(=O)C1 ZINC000217369872 375626605 /nfs/dbraw/zinc/62/66/05/375626605.db2.gz DNFHAEWLWNOWOL-LLVKDONJSA-N 0 0 261.343 1.208 40 30 CDEBRN O=C(NO)[C@H]1CCc2cc(Br)ccc2O1 ZINC000217595584 375682546 /nfs/dbraw/zinc/68/25/46/375682546.db2.gz YSRZXCMTULHXRI-SECBINFHSA-N 0 0 272.098 1.648 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@@H]1CCC(C)=C1C(=O)C=C(C)[C@@]12O ZINC000031165952 375752237 /nfs/dbraw/zinc/75/22/37/375752237.db2.gz YHDASZCBNPALIL-RIEGTJTDSA-N 0 0 260.289 1.455 40 30 biogenic,in-vitro CDEBRN N#C[C@@H]1CCCC[C@H]1OC(=O)CCCNC(=O)C1CC1 ZINC000078611997 390528542 /nfs/dbraw/zinc/52/85/42/390528542.db2.gz WHPCPNYDHODUKJ-QWHCGFSZSA-N 0 0 278.352 1.918 40 30 CDEBRN C[C@H](Cc1ccncc1)NC(=O)N1CCOCC(F)(F)C1 ZINC000329610545 391031576 /nfs/dbraw/zinc/03/15/76/391031576.db2.gz DAWCZEGQADMPBM-LLVKDONJSA-N 0 0 299.321 1.894 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1 ZINC000218347048 397607437 /nfs/dbraw/zinc/60/74/37/397607437.db2.gz NBEMGHPOFWBOJO-HZSPNIEDSA-N 0 0 279.361 1.262 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)CO ZINC000218340971 397607473 /nfs/dbraw/zinc/60/74/73/397607473.db2.gz ZYYLIJAKLBWQIW-TUAOUCFPSA-N 0 0 285.752 1.353 40 30 CDEBRN CC(C)=C/C(C)=N\NS(=O)(=O)c1ccc(N)cc1 ZINC000004367041 169962502 /nfs/dbraw/zinc/96/25/02/169962502.db2.gz LJUHHPMGGJXIJG-UVTDQMKNSA-N 0 0 267.354 1.889 40 30 CDEBRN CC(=O)/N=C1\NC(=O)/C(=C/c2ccccc2Cl)N1C ZINC000005602235 170118671 /nfs/dbraw/zinc/11/86/71/170118671.db2.gz QFCCHNZINWRSPJ-XFFZJAGNSA-N 0 0 277.711 1.645 40 30 CDEBRN COCCNC(=S)N/N=C(\C)c1cccc(N)c1 ZINC000006299812 170189423 /nfs/dbraw/zinc/18/94/23/170189423.db2.gz ZFANYQZXQWWAIU-OQLLNIDSSA-N 0 0 266.370 1.103 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2ccc(F)cc2)C(=O)NC1=S ZINC000001225706 275426550 /nfs/dbraw/zinc/42/65/50/275426550.db2.gz WSKIDEDMGGFAKF-DHZHZOJOSA-N 0 0 290.319 1.638 40 30 CDEBRN CCOC(=O)c1ccc2c(c1)N(CC#N)C(=O)C(C)(C)O2 ZINC000004967435 276300020 /nfs/dbraw/zinc/30/00/20/276300020.db2.gz FDEXAFIHYHMKEG-UHFFFAOYSA-N 0 0 288.303 1.891 40 30 CDEBRN O=C1CCC(O)C2=C1C(=O)c1c(O)ccc(O)c1C2=O ZINC000100044687 280330179 /nfs/dbraw/zinc/33/01/79/280330179.db2.gz YEQJLOBHABHMCV-UHFFFAOYSA-N 0 0 274.228 1.895 40 30 CDEBRN Cc1oncc1C(=O)N1CCCc2c(C#N)nn(C)c2C1 ZINC000096083733 294063116 /nfs/dbraw/zinc/06/31/16/294063116.db2.gz WEPCMRKNNUWPQB-UHFFFAOYSA-N 0 0 285.307 1.177 40 30 CDEBRN CC(=O)C=C(C)N[C@@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000004893085 526386954 /nfs/dbraw/zinc/38/69/54/526386954.db2.gz RCMNBNAFSLIBLN-MHVKHXTKSA-N 0 0 294.307 1.072 40 30 CDEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NC(C)C ZINC000408708484 526659400 /nfs/dbraw/zinc/65/94/00/526659400.db2.gz INSKQFODCJKBAY-UHFFFAOYSA-N 0 0 289.335 1.066 40 30 CDEBRN COC(=O)C(N=Nc1cccc([N+](=O)[O-])c1)C(C)=O ZINC000105250548 1174699672 /nfs/dbraw/zinc/69/96/72/1174699672.db2.gz SGPCALDIHNVADQ-JLHYYAGUSA-N 0 0 265.225 1.125 40 30 CDEBRN C=CCn1nc2n(c1=O)C(=O)N(c1ccc(OC)cc1)C2 ZINC001547201211 967460123 /nfs/dbraw/zinc/46/01/23/967460123.db2.gz PATYQOXOIPTLMA-UHFFFAOYSA-N 0 0 286.291 1.228 40 30 CDEBRN Cc1coc2c1C(=O)C1=C(C)[C@H](O)C[C@@H](O)[C@]1(C)C2 ZINC001549184271 968062749 /nfs/dbraw/zinc/06/27/49/968062749.db2.gz OWTHATSJKADCEB-OSQNNJELSA-N 0 0 262.305 1.775 40 30 CDEBRN C=CCOCc1cncc2c1CCN(C(=O)N(C)C)C2 ZINC000096059301 185080912 /nfs/dbraw/zinc/08/09/12/185080912.db2.gz JPQDDSLUJIGVNW-UHFFFAOYSA-N 0 0 275.352 1.824 40 30 CDEBRN CCCNc1nn(-c2cccc([N+](=O)[O-])c2)nc1C#N ZINC000256047070 350908297 /nfs/dbraw/zinc/90/82/97/350908297.db2.gz KDNPOUOPUAVCLX-UHFFFAOYSA-N 0 0 272.268 1.869 40 30 CDEBRN CCN(CC)c1nn(-c2ccc(OC)cc2)nc1C#N ZINC000256048435 350908683 /nfs/dbraw/zinc/90/86/83/350908683.db2.gz SYGZOKLUJFLTNT-UHFFFAOYSA-N 0 0 271.324 1.994 40 30 CDEBRN C=C1C(=O)O[C@@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@@H]12 ZINC000034890234 355921435 /nfs/dbraw/zinc/92/14/35/355921435.db2.gz KNEQPJSDSYNUHP-FIXURHCKSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN COCOCC[C@H]1C=CC[C@H]2C(=O)C=C(OC)[C@H](O)[C@]21C ZINC000005495796 356054908 /nfs/dbraw/zinc/05/49/08/356054908.db2.gz XIZBYVIGQWQCLR-KNPMLCFXSA-N 0 0 296.363 1.670 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408732854 356140000 /nfs/dbraw/zinc/14/00/00/356140000.db2.gz ZWSZVHVNBSLKCV-GFCCVEGCSA-N 0 0 290.279 1.398 40 30 CDEBRN O=C(CO/N=C/c1ccccc1O)Nc1nccs1 ZINC000036615656 356244696 /nfs/dbraw/zinc/24/46/96/356244696.db2.gz RLDJSZAUYJQXOR-VGOFMYFVSA-N 0 0 277.305 1.838 40 30 CDEBRN O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1/CCCCO1 ZINC000017377288 356460144 /nfs/dbraw/zinc/46/01/44/356460144.db2.gz MPMXWKMDXNZCIR-QXMHVHEDSA-N 0 0 284.293 1.883 40 30 CDEBRN COC(=O)CCC(N=Nc1ccccc1N=O)C(=O)OC ZINC000016189771 356434277 /nfs/dbraw/zinc/43/42/77/356434277.db2.gz KVBYHOVLFWUXBW-RVDMUPIBSA-N 0 0 293.279 1.979 40 30 CDEBRN CC(Nc1ccccc1N)=C1C(C)=CC(=O)N(O)C1=O ZINC000100487070 356675452 /nfs/dbraw/zinc/67/54/52/356675452.db2.gz IMUCOECFKIWBSW-LCYFTJDESA-N 0 0 273.292 1.659 40 30 CDEBRN CC(C)(C)OC(=O)C[C@H]1C[C@H](C=O)OC(C)(C)O1 ZINC000034610517 356817443 /nfs/dbraw/zinc/81/74/43/356817443.db2.gz JEFQIIXBSQLRTF-NXEZZACHSA-N 0 0 258.314 1.827 40 30 in-vitro CDEBRN COc1cc(Cl)c(/C=N/NC(N)=S)cc1OC ZINC000066202170 360096761 /nfs/dbraw/zinc/09/67/61/360096761.db2.gz HJGBIFYBPLPWSF-WLRTZDKTSA-N 0 0 273.745 1.524 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)CCN2C(=O)CC ZINC000225740681 360615604 /nfs/dbraw/zinc/61/56/04/360615604.db2.gz AWVUSZXFRLLTKR-UHFFFAOYSA-N 0 0 294.376 1.450 40 30 CDEBRN C#CCOc1ccc(/C=C2/C(=O)N(C)C(=S)N2C)cc1 ZINC000409043318 363863926 /nfs/dbraw/zinc/86/39/26/363863926.db2.gz DWXIPCRPKBCEGK-RAXLEYEMSA-N 0 0 286.356 1.728 40 30 CDEBRN CS(=O)(=O)[C@@H]1CCCN(c2cccnc2C#N)CC1 ZINC000581521217 363997722 /nfs/dbraw/zinc/99/77/22/363997722.db2.gz LVXJKDAYBKUIEP-LLVKDONJSA-N 0 0 279.365 1.357 40 30 CDEBRN C=CCc1cc(/C=N\NC(=S)NCC)cc(OC)c1O ZINC000409218945 363970648 /nfs/dbraw/zinc/97/06/48/363970648.db2.gz LVQIUZIKHFTXAV-SXGWCWSVSA-N 0 0 293.392 1.947 40 30 CDEBRN CC(C)Oc1cccc(C(=O)Nc2nnnn2C)c1 ZINC000000514960 364187345 /nfs/dbraw/zinc/18/73/45/364187345.db2.gz CNWKXNVNMBITJZ-UHFFFAOYSA-N 0 0 261.285 1.634 40 30 CDEBRN C=CCN1CCN(C(=O)c2ccnnc2)Cc2cccnc21 ZINC000096198887 378370442 /nfs/dbraw/zinc/37/04/42/378370442.db2.gz XQOOIMREUMYHHH-UHFFFAOYSA-N 0 0 295.346 1.520 40 30 CDEBRN N#Cc1nnn(Cc2ccc(Br)cc2)c1N ZINC000004200695 378465881 /nfs/dbraw/zinc/46/58/81/378465881.db2.gz XKKKDDSAEOMADN-UHFFFAOYSA-N 0 0 278.113 1.543 40 30 CDEBRN C=CCNC(=O)[C@@H]1CC(=O)N(C)[C@H]1c1ccc(F)cc1 ZINC000072242284 390247638 /nfs/dbraw/zinc/24/76/38/390247638.db2.gz GJPZZVFFIZADHT-OCCSQVGLSA-N 0 0 276.311 1.647 40 30 CDEBRN COC[C@](C)(C#N)NC(=O)c1nc(C(C)C)ncc1Cl ZINC000137245789 390942146 /nfs/dbraw/zinc/94/21/46/390942146.db2.gz AVXNXRNQVFGZBJ-ZDUSSCGKSA-N 0 0 296.758 1.912 40 30 CDEBRN CN(CC1(O)CCC1)C(=O)NC1Cc2ccccc2C1 ZINC000329614398 391032648 /nfs/dbraw/zinc/03/26/48/391032648.db2.gz PFALZJHNLJIANT-UHFFFAOYSA-N 0 0 274.364 1.915 40 30 CDEBRN CCOc1cc(/C=N/NC(N)=S)ccc1OC(C)=O ZINC000013747109 391191792 /nfs/dbraw/zinc/19/17/92/391191792.db2.gz FAMHVVSMZRZZRC-VGOFMYFVSA-N 0 0 281.337 1.178 40 30 CDEBRN CC(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1 ZINC000010382121 392957024 /nfs/dbraw/zinc/95/70/24/392957024.db2.gz RABFNWYSMQSJAE-UHFFFAOYSA-N 0 0 270.296 1.418 40 30 CDEBRN C[C@@H](NCC#N)c1cc(F)ccc1N1CCC(O)CC1 ZINC000225546989 287014704 /nfs/dbraw/zinc/01/47/04/287014704.db2.gz QULGXGLYBFZLOX-LLVKDONJSA-N 0 0 277.343 1.961 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O ZINC000004962889 170045605 /nfs/dbraw/zinc/04/56/05/170045605.db2.gz IRPFOXRBPHCCTG-UIQMYNOKSA-N 0 0 280.320 1.341 40 30 CDEBRN C=CCOC(=O)c1cnc2nc(-c3ccncc3)nn2c1C ZINC000009926685 170391133 /nfs/dbraw/zinc/39/11/33/170391133.db2.gz UZANAWJRIRGOJD-UHFFFAOYSA-N 0 0 295.302 1.838 40 30 CDEBRN C=CCn1nnc(NC(=O)/C=C/c2ccc(OC)cc2)n1 ZINC000010010795 170394885 /nfs/dbraw/zinc/39/48/85/170394885.db2.gz YFBCRUGVOMHUHN-RMKNXTFCSA-N 0 0 285.307 1.520 40 30 CDEBRN C#CCN(C)Cc1ccc2c(c1C(=O)OCC)OCO2 ZINC000039154010 174164461 /nfs/dbraw/zinc/16/44/61/174164461.db2.gz ZMDLYMQKZICDCM-UHFFFAOYSA-N 0 0 275.304 1.657 40 30 CDEBRN CSC1(CNc2nccnc2C#N)CCOCC1 ZINC000078412487 177339511 /nfs/dbraw/zinc/33/95/11/177339511.db2.gz RZKNVTKOEWYXRX-UHFFFAOYSA-N 0 0 264.354 1.672 40 30 CDEBRN C#CCNC(=O)c1ccc(NC[C@@](C)(O)[C@H](C)CC)nc1 ZINC000079031413 177418234 /nfs/dbraw/zinc/41/82/34/177418234.db2.gz VQCYTHVMEINOKH-MLGOLLRUSA-N 0 0 289.379 1.654 40 30 CDEBRN CC(=O)N1CCC[C@@H]1COS(=O)(=O)c1ccc(C)cc1 ZINC000079436865 177490265 /nfs/dbraw/zinc/49/02/65/177490265.db2.gz HRPUWRNUENMIMP-CYBMUJFWSA-N 0 0 297.376 1.711 40 30 CDEBRN CC(C)(O)[C@@H](O)C=C1C(=O)c2ccccc2C(=O)C1O ZINC000017380206 277317665 /nfs/dbraw/zinc/31/76/65/277317665.db2.gz KVMYISPDUNZUCT-NSHDSACASA-N 0 0 276.288 1.400 40 30 CDEBRN C[C@@H]1O[C@@H](C)[C@H](O)C2=C1C(=O)c1ccccc1C2=O ZINC000005664629 278064866 /nfs/dbraw/zinc/06/48/66/278064866.db2.gz HKZOWIWONQIFID-UPFKWVMWSA-N 0 0 258.273 1.530 40 30 CDEBRN Cc1n[nH]cc1C=C1C(=O)Oc2ccccc2C1=O ZINC000227173306 280194182 /nfs/dbraw/zinc/19/41/82/280194182.db2.gz DKXREIJXIYZBAB-IZZDOVSWSA-N 0 0 254.245 1.903 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O ZINC000218467003 333132478 /nfs/dbraw/zinc/13/24/78/333132478.db2.gz GDNJITHVQXPAJJ-XQQFMLRXSA-N 0 0 297.763 1.949 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C=O ZINC000218491502 333132697 /nfs/dbraw/zinc/13/26/97/333132697.db2.gz XYLQBQBCBZLWGN-UTUOFQBUSA-N 0 0 267.281 1.045 40 30 CDEBRN C=CCNC(=O)N1CCC(C(=O)Nc2cc(C)on2)CC1 ZINC000049027060 518903646 /nfs/dbraw/zinc/90/36/46/518903646.db2.gz SPYZXCJRBWZUMY-UHFFFAOYSA-N 0 0 292.339 1.529 40 30 CDEBRN C=CCNC(=O)[C@H](C)Oc1ccn(-c2ccccc2)n1 ZINC000227150249 518925464 /nfs/dbraw/zinc/92/54/64/518925464.db2.gz CDJYBRFQQNCZHU-LBPRGKRZSA-N 0 0 271.320 1.942 40 30 CDEBRN CC(=O)C=C(C)N[C@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000004893089 526387086 /nfs/dbraw/zinc/38/70/86/526387086.db2.gz RCMNBNAFSLIBLN-ZAACICEASA-N 0 0 294.307 1.072 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408732276 526395630 /nfs/dbraw/zinc/39/56/30/526395630.db2.gz TVJXSJMMGXGRFY-LLVKDONJSA-N 0 0 289.251 1.122 40 30 CDEBRN COC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218394209 536651125 /nfs/dbraw/zinc/65/11/25/536651125.db2.gz DTFSJTGCNVNYAY-FRRDWIJNSA-N 0 0 283.324 1.492 40 30 CDEBRN CCOc1c(OC)cc(C=Nn2cnnc2)cc1[N+](=O)[O-] ZINC000016688105 342536314 /nfs/dbraw/zinc/53/63/14/342536314.db2.gz SQWKAZPTJQKIBN-UHFFFAOYSA-N 0 0 291.267 1.476 40 30 CDEBRN N#CCCNC(=O)c1ccn(-c2ccc3ccccn32)n1 ZINC000096038051 185069298 /nfs/dbraw/zinc/06/92/98/185069298.db2.gz FBJVQRWSKPHTMY-UHFFFAOYSA-N 0 0 279.303 1.768 40 30 CDEBRN CCS(=O)(=O)c1c[nH]c(=S)c(C#N)c1C1CC1 ZINC000096510085 342165491 /nfs/dbraw/zinc/16/54/91/342165491.db2.gz XKNDEEDCBBASFY-UHFFFAOYSA-N 0 0 268.363 1.913 40 30 CDEBRN CCc1ncc(S(=O)(=O)N[C@@]2(C#N)CC2(C)C)s1 ZINC000331457682 529759273 /nfs/dbraw/zinc/75/92/73/529759273.db2.gz HTRBXLNTKCYFJX-LLVKDONJSA-N 0 0 285.394 1.676 40 30 CDEBRN COC(=O)c1ccc(Cn2c(C)cc(C)c(C#N)c2=O)o1 ZINC000212943888 347142154 /nfs/dbraw/zinc/14/21/54/347142154.db2.gz YOQMJNBMWNJJBZ-UHFFFAOYSA-N 0 0 286.287 1.765 40 30 CDEBRN [NH3+][C@H](CCCC/N=C/c1ccccc1O)C(=O)[O-] ZINC000001703621 355948140 /nfs/dbraw/zinc/94/81/40/355948140.db2.gz AZWIURQJPPQYSB-BTAWCLGRSA-N 0 0 250.298 1.393 40 30 CDEBRN CN1C(=O)[C@H]2N(c3ccccc3C2(C)C)C(=O)[C@]1(C)S ZINC000005395363 356053884 /nfs/dbraw/zinc/05/38/84/356053884.db2.gz MPGAWQMKAMCWFE-ABAIWWIYSA-N 0 0 290.388 1.797 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000408731937 356137340 /nfs/dbraw/zinc/13/73/40/356137340.db2.gz QXBDQWCVMVEZKA-ZDUSSCGKSA-N 0 0 299.290 1.529 40 30 CDEBRN O=C(Nc1cnc2ccccc2c1)ON1C(=O)CCC1=O ZINC000100359909 356389941 /nfs/dbraw/zinc/38/99/41/356389941.db2.gz KJEPJGVKBHMXFE-UHFFFAOYSA-N 0 0 285.259 1.847 40 30 CDEBRN CN(CCC#N)c1ccc(/C=C2\NC(=S)NC2=O)cc1 ZINC000016188494 356433889 /nfs/dbraw/zinc/43/38/89/356433889.db2.gz LDXQSOVNMVNINN-XFXZXTDPSA-N 0 0 286.360 1.382 40 30 CDEBRN Cc1ccc(N2C[C@@H](C(=O)N(CC#N)C3CC3)CC2=O)cc1 ZINC000060166925 357438993 /nfs/dbraw/zinc/43/89/93/357438993.db2.gz XDOCYRMQQXXCRH-ZDUSSCGKSA-N 0 0 297.358 1.863 40 30 CDEBRN C[C@@H](CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O ZINC000100798259 358835206 /nfs/dbraw/zinc/83/52/06/358835206.db2.gz OWGJODGIHAHWQP-CZCVGAFGSA-N 0 0 282.343 1.712 40 30 CDEBRN CNC(=S)N/N=C(/C)c1cc(OC)c(OC)cc1O ZINC000104317629 358955648 /nfs/dbraw/zinc/95/56/48/358955648.db2.gz ZUUVJALLOGMBMS-AUWJEWJLSA-N 0 0 283.353 1.227 40 30 CDEBRN [NH2+]=C(NCc1ccco1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225234648 359563847 /nfs/dbraw/zinc/56/38/47/359563847.db2.gz PMKGCPGVPYZHCL-UHFFFAOYSA-N 0 0 261.241 1.510 40 30 CDEBRN C/N=C1/S/C(=C\c2cccc(OC)c2O)C(=O)N1C ZINC000408929934 363699426 /nfs/dbraw/zinc/69/94/26/363699426.db2.gz PWIOTTDHEAJMMH-OEIMXGEJSA-N 0 0 278.333 1.933 40 30 CDEBRN C=CCO[C@H](C)n1c(=O)cc(C)n([C@H](C)OCC=C)c1=O ZINC000001634927 361466795 /nfs/dbraw/zinc/46/67/95/361466795.db2.gz LIWJALROXHOYQH-QWHCGFSZSA-N 0 0 294.351 1.761 40 30 CDEBRN N#CC1(C(=O)N2CCN(c3ccccc3F)CC2)CC1 ZINC000156025243 361704699 /nfs/dbraw/zinc/70/46/99/361704699.db2.gz MNFSJRVUSHONPE-UHFFFAOYSA-N 0 0 273.311 1.778 40 30 CDEBRN O=C1C=C(N2CCCCC2)C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]12 ZINC000004831539 364822003 /nfs/dbraw/zinc/82/20/03/364822003.db2.gz ISAAUTCGJPKCCT-PKIAMQTDSA-N 0 0 257.333 1.946 40 30 CDEBRN N#Cc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000003229315 368569665 /nfs/dbraw/zinc/56/96/65/368569665.db2.gz ZQJJRDCQUHZHIE-AWNIVKPZSA-N 0 0 261.331 1.752 40 30 CDEBRN N#Cc1cccc(C(=O)N2CCN(c3cnccn3)CC2)c1 ZINC000044895556 372029675 /nfs/dbraw/zinc/02/96/75/372029675.db2.gz SDQGRWGNFYLWHI-UHFFFAOYSA-N 0 0 293.330 1.311 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000225662652 375179440 /nfs/dbraw/zinc/17/94/40/375179440.db2.gz UDXWYMJCYDRWFS-FRRDWIJNSA-N 0 0 281.308 1.435 40 30 CDEBRN COC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217975037 375770080 /nfs/dbraw/zinc/77/00/80/375770080.db2.gz JPWLXALDABDKRK-RYUDHWBXSA-N 0 0 251.307 1.389 40 30 CDEBRN N#Cc1ccccc1NC(=O)NC(=O)c1cccnc1 ZINC000003851504 375803458 /nfs/dbraw/zinc/80/34/58/375803458.db2.gz FRNBNEXMVVEOGV-UHFFFAOYSA-N 0 0 266.260 1.915 40 30 CDEBRN O=S1(=O)C(F)(F)C(F)(F)O[C@]1(F)C(F)(F)F ZINC000100475312 378206391 /nfs/dbraw/zinc/20/63/91/378206391.db2.gz NWYTZAWPUZPSMI-SCSAIBSYSA-N 0 0 280.092 1.803 40 30 CDEBRN C=C(C)C1(Cc2ccccc2)C(=O)NC(=O)NC1=O ZINC000005047517 391504019 /nfs/dbraw/zinc/50/40/19/391504019.db2.gz BYRVWKNKWRRGJY-UHFFFAOYSA-N 0 0 258.277 1.158 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(F)cc1 ZINC000242548251 391942517 /nfs/dbraw/zinc/94/25/17/391942517.db2.gz LFMUIXYSHJJYAH-IJLUTSLNSA-N 0 0 253.298 1.866 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1cccc(F)c1 ZINC000252515893 392797102 /nfs/dbraw/zinc/79/71/02/392797102.db2.gz OIYBGDGTVSIQFH-QJPTWQEYSA-N 0 0 256.298 1.541 40 30 CDEBRN COc1ccc(-c2n(C)c3c([n+]2[O-])CCC/C3=N\O)cc1 ZINC000013116306 286263870 /nfs/dbraw/zinc/26/38/70/286263870.db2.gz YCPUUGJBNZWHLM-FOWTUZBSSA-N 0 0 287.319 1.849 40 30 CDEBRN CCOC(=O)c1cc(C=O)sc1/N=C/N(C)C ZINC000005447045 170100230 /nfs/dbraw/zinc/10/02/30/170100230.db2.gz PDMIEUZTSIXIQK-KPKJPENVSA-N 0 0 254.311 1.959 40 30 CDEBRN CCOC(=O)COc1ccc(/C(C)=N/O)c(O)c1 ZINC000005458703 170101339 /nfs/dbraw/zinc/10/13/39/170101339.db2.gz NNOYJOQMKYIGAS-MDWZMJQESA-N 0 0 253.254 1.532 40 30 CDEBRN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000006263539 170186899 /nfs/dbraw/zinc/18/68/99/170186899.db2.gz PYHUZYUTAYPPRD-SNVBAGLBSA-N 0 0 281.293 1.570 40 30 CDEBRN CCCCOc1ccc(C=NN2CC(=O)NC2=O)cc1 ZINC000008216604 170324859 /nfs/dbraw/zinc/32/48/59/170324859.db2.gz OICGUVHUYYQNHV-OQLLNIDSSA-N 0 0 275.308 1.751 40 30 CDEBRN Cc1nc2nc(Cc3ccccc3)nn2c(N)c1C#N ZINC000022126682 171354169 /nfs/dbraw/zinc/35/41/69/171354169.db2.gz BPYQTZVBFOYWAJ-UHFFFAOYSA-N 0 0 264.292 1.477 40 30 CDEBRN C=CCOC(=O)[C@@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 ZINC000078756086 177382121 /nfs/dbraw/zinc/38/21/21/177382121.db2.gz KPCZRPOAKOXCNN-DGCLKSJQSA-N 0 0 277.324 1.059 40 30 CDEBRN COCC1=CCN(C(=O)N[C@@H]2CCO[C@@H]2C)CC1 ZINC000330091074 228037511 /nfs/dbraw/zinc/03/75/11/228037511.db2.gz XKSJCYSWBYQFGH-ZYHUDNBSSA-N 0 0 254.330 1.356 40 30 CDEBRN N#C[C@@H](NC(=O)C[C@@H]1CCOC1)c1ccc(F)cc1 ZINC000330863154 264056621 /nfs/dbraw/zinc/05/66/21/264056621.db2.gz TWFVSASQMSDWNB-GXFFZTMASA-N 0 0 262.284 1.933 40 30 CDEBRN C=C1C(=O)O[C@@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@H](O)[C@@H]12 ZINC000012872046 277811934 /nfs/dbraw/zinc/81/19/34/277811934.db2.gz KNEQPJSDSYNUHP-CCCOFDIUSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN CC(C)(C)C1=C[C@@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000408563872 278299535 /nfs/dbraw/zinc/29/95/35/278299535.db2.gz RGUARZYECQFYMD-SNVBAGLBSA-N 0 0 277.246 1.785 40 30 CDEBRN N#Cc1cc(N2CCC(n3ccnn3)CC2)ccc1[N+](=O)[O-] ZINC000160230836 329528322 /nfs/dbraw/zinc/52/83/22/329528322.db2.gz KRQSVUTUAHYFFM-UHFFFAOYSA-N 0 0 298.306 1.899 40 30 CDEBRN CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@H]2C=C[C@H](O)C(C)(C)C(=O)O1 ZINC001772591327 1159182549 /nfs/dbraw/zinc/18/25/49/1159182549.db2.gz SVEGOFXIARNYNN-NDKCEZKHSA-N 0 0 298.379 1.564 40 30 CDEBRN CCOC(=O)C(=NNc1cccc(Cl)c1)C(=O)C#N ZINC001554503640 964981283 /nfs/dbraw/zinc/98/12/83/964981283.db2.gz YZPAQQNOOKDYDD-LFIBNONCSA-N 0 0 279.683 1.764 40 30 CDEBRN COC[C@@H]1C(=O)O[C@H]2[C@H]3O[C@]3(C)CCC=C(C)C[C@@H](O)[C@H]12 ZINC001534690780 969506846 /nfs/dbraw/zinc/50/68/46/969506846.db2.gz GWOYOLOMLHIMNI-PILDCZIXSA-N 0 0 296.363 1.439 40 30 CDEBRN CC1(C)CC(OS(C)(=O)=O)CC(C)(C)N1O ZINC000001872310 341986400 /nfs/dbraw/zinc/98/64/00/341986400.db2.gz KBVZXNJHHQKIOT-UHFFFAOYSA-N 0 0 251.348 1.373 40 30 CDEBRN C=CCOC[C@@H]1C[C@@H]2OCCN(C(=O)c3ccc[nH]3)[C@H]2C1 ZINC000096082764 185092748 /nfs/dbraw/zinc/09/27/48/185092748.db2.gz MOIJDMPRFAMNAO-QEJZJMRPSA-N 0 0 290.363 1.837 40 30 CDEBRN O=C(NO)c1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000226289705 295702581 /nfs/dbraw/zinc/70/25/81/295702581.db2.gz UZQSWVXWMMUFQM-UHFFFAOYSA-N 0 0 251.242 1.314 40 30 CDEBRN N#Cc1nn(-c2ccc(F)cc2)nc1N1CCCC1 ZINC000256045928 350908241 /nfs/dbraw/zinc/90/82/41/350908241.db2.gz BTIKSWIPQRQSPF-UHFFFAOYSA-N 0 0 257.272 1.878 40 30 CDEBRN C=CCN(C)C(=O)N[C@@H]1CCCC[C@H]1C(=O)NC ZINC000155530922 351388127 /nfs/dbraw/zinc/38/81/27/351388127.db2.gz DQXIYBXUTVFUKQ-GHMZBOCLSA-N 0 0 253.346 1.119 40 30 CDEBRN CCCn1nnnc1NC(=O)c1ccc(C)c([N+](=O)[O-])c1 ZINC000000569562 355917554 /nfs/dbraw/zinc/91/75/54/355917554.db2.gz PPGZWJRXBYDGRX-UHFFFAOYSA-N 0 0 290.283 1.936 40 30 CDEBRN Nc1ccc(S(=O)(=O)N/N=C/c2ccc(O)cc2)cc1 ZINC000001595785 355941117 /nfs/dbraw/zinc/94/11/17/355941117.db2.gz PRDLALJZYPGVKN-OQLLNIDSSA-N 0 0 291.332 1.287 40 30 CDEBRN O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1O ZINC000001857590 355953872 /nfs/dbraw/zinc/95/38/72/355953872.db2.gz GRPIWYDIKXDVSR-GZTJUZNOSA-N 0 0 294.314 1.750 40 30 CDEBRN COC(N)=NS(=O)(=O)c1c(C)cc(C)cc1C ZINC000013808118 356358806 /nfs/dbraw/zinc/35/88/06/356358806.db2.gz GDJPLZYPNHEBBO-UHFFFAOYSA-N 0 0 256.327 1.262 40 30 CDEBRN CCOC(=O)c1[nH]c(/C=N\O)c(C(=O)OCC)c1C ZINC000017147657 356455702 /nfs/dbraw/zinc/45/57/02/356455702.db2.gz JBZLTBJTJCXALF-MLPAPPSSSA-N 0 0 268.269 1.485 40 30 CDEBRN CC(=CC(=O)Nc1cc(C)ccc1C)N=NC(N)N ZINC000017211491 356456943 /nfs/dbraw/zinc/45/69/43/356456943.db2.gz CNQQZBKDZPRCDL-YVLHZVERSA-N 0 0 261.329 1.491 40 30 CDEBRN COC(=O)c1cc(=O)nc(N/N=C\c2ccccc2)s1 ZINC000031769501 356769164 /nfs/dbraw/zinc/76/91/64/356769164.db2.gz QMOWQSAZKMQRFS-ZSOIEALJSA-N 0 0 289.316 1.736 40 30 CDEBRN CCO/C=C(/C(=O)OCC)C(=O)C(F)(F)Cl ZINC000098210623 358816934 /nfs/dbraw/zinc/81/69/34/358816934.db2.gz GUYVVVAWKNQEAD-AATRIKPKSA-N 0 0 256.632 1.871 40 30 CDEBRN COC(=O)N1C=C[C@@H]2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069408 291179711 /nfs/dbraw/zinc/17/97/11/291179711.db2.gz NNRLQSHJFYVKPQ-NEPJUHHUSA-N 0 0 293.286 1.594 40 30 CDEBRN CCOc1cccc(C(=O)Nc2nnnn2CC)c1 ZINC000000514966 364187613 /nfs/dbraw/zinc/18/76/13/364187613.db2.gz FNLWWQCPNULFPV-UHFFFAOYSA-N 0 0 261.285 1.728 40 30 CDEBRN COC(=O)C[C@H](C)NC(=O)c1cccc(CC#N)c1 ZINC000074689975 364775408 /nfs/dbraw/zinc/77/54/08/364775408.db2.gz OIQVUCARUMXIPS-JTQLQIEISA-N 0 0 260.293 1.434 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2cccc(C)c2)C(=O)NC1=S ZINC000223574747 367328428 /nfs/dbraw/zinc/32/84/28/367328428.db2.gz DVOTZXJAEUZWSI-FMIVXFBMSA-N 0 0 286.356 1.808 40 30 CDEBRN Cc1ccc([C@@](C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1 ZINC000014776470 373837758 /nfs/dbraw/zinc/83/77/58/373837758.db2.gz QXFMVTGSYGOMCS-MVGZEHJDSA-N 0 0 264.321 1.804 40 30 biogenic,in-vitro CDEBRN C=CCN(CCO)S(=O)(=O)Cc1ccc(C)cc1F ZINC000225456777 374434724 /nfs/dbraw/zinc/43/47/24/374434724.db2.gz JIYPQAYQVBJBKA-UHFFFAOYSA-N 0 0 287.356 1.444 40 30 CDEBRN C#C[C@@H](NC(=O)N[C@@H](C)c1nnnn1C1CC1)C(C)C ZINC000225594632 375170209 /nfs/dbraw/zinc/17/02/09/375170209.db2.gz ABYPDETZLMARRR-GXSJLCMTSA-N 0 0 276.344 1.026 40 30 CDEBRN O=C(NO)c1nc(N2CCCCC2)ncc1Cl ZINC000217599098 375681182 /nfs/dbraw/zinc/68/11/82/375681182.db2.gz YCPAWWPCJMPXLV-UHFFFAOYSA-N 0 0 256.693 1.239 40 30 CDEBRN N#C[C@@H](COC(=O)Nc1cccc(Cl)c1)OCCO ZINC000002045535 260007708 /nfs/dbraw/zinc/00/77/08/260007708.db2.gz SOYGFVHKVCDYFG-NSHDSACASA-N 0 0 284.699 1.790 40 30 CDEBRN NC(=S)NN=Cc1nc2cc(Cl)ccc2[nH]1 ZINC000016923532 390221362 /nfs/dbraw/zinc/22/13/62/390221362.db2.gz LIRDWOLOCLYALM-UUILKARUSA-N 0 0 253.718 1.383 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217974029 130764084 /nfs/dbraw/zinc/76/40/84/130764084.db2.gz UDLJNBRUSOUZER-YPMHNXCESA-N 0 0 279.317 1.306 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc2c(c1)OCO2 ZINC000252515004 392797010 /nfs/dbraw/zinc/79/70/10/392797010.db2.gz FSQXCUXYKLTCKP-OASPWFOLSA-N 0 0 279.317 1.456 40 30 CDEBRN COS(=O)(=O)c1ccc(N2CCCC2=O)cc1 ZINC000003160239 169862916 /nfs/dbraw/zinc/86/29/16/169862916.db2.gz YRYVOYWROQFOOY-UHFFFAOYSA-N 0 0 255.295 1.149 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CCO)[C@@H]1c1ccccc1Cl ZINC000004854506 170031001 /nfs/dbraw/zinc/03/10/01/170031001.db2.gz ATEUYKDMUZENAC-GFCCVEGCSA-N 0 0 295.722 1.617 40 30 CDEBRN CCOC(=O)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004963155 170045494 /nfs/dbraw/zinc/04/54/94/170045494.db2.gz LVJPOPBBYFTTPI-GHXNOFRVSA-N 0 0 296.239 1.854 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O ZINC000004962888 170045653 /nfs/dbraw/zinc/04/56/53/170045653.db2.gz IRPFOXRBPHCCTG-WTCRDEDPSA-N 0 0 280.320 1.341 40 30 CDEBRN CCOC(=O)C=C(C)N=NC(CCOC)COC ZINC000004995580 170051634 /nfs/dbraw/zinc/05/16/34/170051634.db2.gz CCYQVKGLWSICAI-IFQMDVHZSA-N 0 0 258.318 1.439 40 30 CDEBRN S=C(NCc1ccccn1)N/N=C/c1ccccn1 ZINC000005594488 170117682 /nfs/dbraw/zinc/11/76/82/170117682.db2.gz BTFYMPJMYCNLRM-LICLKQGHSA-N 0 0 271.349 1.475 40 30 CDEBRN COC(=O)N=C(NC(=O)OC)c1ccc([N+](=O)[O-])cc1 ZINC000005719890 170132811 /nfs/dbraw/zinc/13/28/11/170132811.db2.gz QWUBFCMTLBZQHR-UHFFFAOYSA-N 0 0 281.224 1.464 40 30 CDEBRN COc1cccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c1 ZINC000006855348 170249728 /nfs/dbraw/zinc/24/97/28/170249728.db2.gz DKTUTQLTWKSWDU-CYBMUJFWSA-N 0 0 286.287 1.503 40 30 CDEBRN Cc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@H]3C2)cc1 ZINC000009133137 170364165 /nfs/dbraw/zinc/36/41/65/170364165.db2.gz ZBHRQYUKMBPPAE-LBPRGKRZSA-N 0 0 277.345 1.515 40 30 CDEBRN COc1ccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 ZINC000018152956 170744239 /nfs/dbraw/zinc/74/42/39/170744239.db2.gz ZYVPABZBXVNTNN-ZDUSSCGKSA-N 0 0 286.287 1.503 40 30 CDEBRN CCO[C@H](C)c1noc(CNc2nccnc2C#N)n1 ZINC000078459174 177343309 /nfs/dbraw/zinc/34/33/09/177343309.db2.gz KGFZPXXWENLILW-MRVPVSSYSA-N 0 0 274.284 1.441 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1c(F)c(F)c(F)c(F)c1F ZINC000048490776 424244033 /nfs/dbraw/zinc/24/40/33/424244033.db2.gz VAYKUPTUGCSGJL-UHFFFAOYSA-N 0 0 294.179 1.623 40 30 CDEBRN C[C@H]1O[C@@]23CCCC[C@H]2C(C#N)(C#N)[C@]1(C#N)C(=N)O3 ZINC000101040233 300644183 /nfs/dbraw/zinc/64/41/83/300644183.db2.gz ZZCWZTUTWMUMIA-XXSPCDMZSA-N 0 0 270.292 1.843 40 30 CDEBRN COc1ccc(NC(=O)C(C)(C)C#N)cc1C(N)=O ZINC000225959076 536752404 /nfs/dbraw/zinc/75/24/04/536752404.db2.gz UHMFETNUOOSNRC-UHFFFAOYSA-N 0 0 261.281 1.282 40 30 CDEBRN CO[C@@H]1CCOC2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000575402913 342451825 /nfs/dbraw/zinc/45/18/25/342451825.db2.gz FIJRTLIHVKWVAU-CQSZACIVSA-N 0 0 286.331 1.578 40 30 CDEBRN C[C@]12O[C@H]1[C@@H](O)[C@H]1C(C)(C)CCC[C@]1(C)[C@H]2CO ZINC000038328073 290696539 /nfs/dbraw/zinc/69/65/39/290696539.db2.gz CQPOKEOPVJGEOP-YRLDTQBMSA-N 0 0 254.370 1.960 40 30 biogenic,in-vitro CDEBRN CN1C(=O)CS[C@@H]1c1cn(Cc2ccccc2C#N)nn1 ZINC000216751915 356432152 /nfs/dbraw/zinc/43/21/52/356432152.db2.gz HFYBZIQASGBHKM-CQSZACIVSA-N 0 0 299.359 1.402 40 30 CDEBRN Cn1nnnc1N=NC(Br)c1ccccc1 ZINC000016999845 356451118 /nfs/dbraw/zinc/45/11/18/356451118.db2.gz ALJANRAUTABDTJ-DHZHZOJOSA-N 0 0 281.117 1.379 40 30 CDEBRN CCCOC(=O)[C@@H](S)[C@@H](S)C(=O)OCCC ZINC000017188229 356456448 /nfs/dbraw/zinc/45/64/48/356456448.db2.gz DLHAHKNSMQRENV-OCAPTIKFSA-N 0 0 266.384 1.490 40 30 CDEBRN CCOc1ccc(C(=O)NC[C@@H]2CO2)cc1OCC ZINC000095096920 366487390 /nfs/dbraw/zinc/48/73/90/366487390.db2.gz CBDLXEBRJITPED-LLVKDONJSA-N 0 0 265.309 1.613 40 30 CDEBRN COC[C@H](C)Oc1c(N)cc(C#N)n1C[C@H]1CCCO1 ZINC000225877247 359627313 /nfs/dbraw/zinc/62/73/13/359627313.db2.gz FFESMGHYNSSJNG-CMPLNLGQSA-N 0 0 279.340 1.535 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218397403 367173424 /nfs/dbraw/zinc/17/34/24/367173424.db2.gz FGYVMJAPKNTLHT-RWMBFGLXSA-N 0 0 283.324 1.492 40 30 CDEBRN CCOC(=O)C(=C(N)N)c1c(C#N)cnc2ccc(C)cc21 ZINC000224840891 367736335 /nfs/dbraw/zinc/73/63/35/367736335.db2.gz SLFQQJKXHLYTCI-UHFFFAOYSA-N 0 0 296.330 1.564 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000225660214 368094746 /nfs/dbraw/zinc/09/47/46/368094746.db2.gz XYWTZZLAQQOJSK-SDDRHHMPSA-N 0 0 267.281 1.045 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C=O ZINC000218497197 372917612 /nfs/dbraw/zinc/91/76/12/372917612.db2.gz XYWTZZLAQQOJSK-WOPDTQHZSA-N 0 0 267.281 1.045 40 30 CDEBRN Cn1cc(C(=O)N2CC(Oc3ccc(C#N)cc3)C2)cn1 ZINC000130793462 373709615 /nfs/dbraw/zinc/70/96/15/373709615.db2.gz WMCKJWRHZTVQPO-UHFFFAOYSA-N 0 0 282.303 1.195 40 30 CDEBRN C=CCNC(=O)N1CCC[C@H](CNC(=O)C(C)(C)C)C1 ZINC000079036877 374761275 /nfs/dbraw/zinc/76/12/75/374761275.db2.gz NAZGASZLSCZSQC-GFCCVEGCSA-N 0 0 281.400 1.756 40 30 CDEBRN C[C@H](CN(C)c1ncc(C#N)cc1Cl)c1nn[nH]n1 ZINC000132924102 375639713 /nfs/dbraw/zinc/63/97/13/375639713.db2.gz DCMILSHMDBKYQI-SSDOTTSWSA-N 0 0 277.719 1.360 40 30 CDEBRN CO[C@@]1(C(=O)Nc2nncn2C2CC2)CCOC1 ZINC000329118468 533021255 /nfs/dbraw/zinc/02/12/55/533021255.db2.gz OMICSUSSZJZHKZ-NSHDSACASA-N 0 0 252.274 1.007 40 30 CDEBRN CC[C@H](/C(=N/O)c1cccc(N)c1)S(C)(=O)=O ZINC000096524566 256732202 /nfs/dbraw/zinc/73/22/02/256732202.db2.gz XLUICEMFVRSSIG-IMTQZCPYSA-N 0 0 256.327 1.270 40 30 CDEBRN C=CC[NH2+]Cc1ccc(OCC(=O)[O-])c(OC)c1 ZINC000062716906 256722103 /nfs/dbraw/zinc/72/21/03/256722103.db2.gz ORVWXHXIYZATMV-UHFFFAOYSA-N 0 0 251.282 1.434 40 30 CDEBRN C=CCOCc1ncn2c1CN(S(=O)(=O)CC)CCC2 ZINC000096259953 390984060 /nfs/dbraw/zinc/98/40/60/390984060.db2.gz KXHJPESCNZTQIP-UHFFFAOYSA-N 0 0 299.396 1.141 40 30 CDEBRN CN(C)c1cc(NC(=O)[C@H]2COCCN2C)ccn1 ZINC000328964860 391400163 /nfs/dbraw/zinc/40/01/63/391400163.db2.gz MBFSYHPQZHWDPU-LLVKDONJSA-N 0 0 264.329 1.066 40 30 CDEBRN CCOC(=O)/N=C(\NC(C)=O)c1cccc([N+](=O)[O-])c1 ZINC000005716519 391535137 /nfs/dbraw/zinc/53/51/37/391535137.db2.gz XFCDBPSKQOFXGN-UHFFFAOYSA-N 0 0 279.252 1.634 40 30 CDEBRN O=C(ON1C(=O)CCC1=O)C12CC3CC(CC(C3)C1)C2 ZINC000100362699 304288526 /nfs/dbraw/zinc/28/85/26/304288526.db2.gz DVQMEKRCORHRIL-UHFFFAOYSA-N 0 0 277.320 1.810 40 30 CDEBRN C=CCNC(=S)N1CCN(C(=S)NCC=C)[C@@H](C)C1 ZINC000016609608 391745415 /nfs/dbraw/zinc/74/54/15/391745415.db2.gz WHLAFYAEFKUCFI-NSHDSACASA-N 0 0 298.481 1.114 40 30 CDEBRN COC[C@@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218397319 130768793 /nfs/dbraw/zinc/76/87/93/130768793.db2.gz FGYVMJAPKNTLHT-AVGNSLFASA-N 0 0 283.324 1.492 40 30 CDEBRN C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 ZINC000248159758 131111495 /nfs/dbraw/zinc/11/14/95/131111495.db2.gz XCFCLMVDODEXQW-JYJNAYRXSA-N 0 0 291.395 1.602 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)COC ZINC000225656929 393196808 /nfs/dbraw/zinc/19/68/08/393196808.db2.gz SMXICOHQYLQYDV-BFHYXJOUSA-N 0 0 297.351 1.883 40 30 CDEBRN C=CCNc1nc(NC(C)(C)CO)nc(OCC)n1 ZINC000003670072 169906721 /nfs/dbraw/zinc/90/67/21/169906721.db2.gz BDUCKRVPGWKMFB-UHFFFAOYSA-N 0 0 267.333 1.051 40 30 CDEBRN COc1cccc(C=Nn2c(C)n[nH]c2=S)c1O ZINC000005410219 170095497 /nfs/dbraw/zinc/09/54/97/170095497.db2.gz RTBFPHWJFPXDEA-WUXMJOGZSA-N 0 0 264.310 1.846 40 30 CDEBRN CCOC(=O)c1nn(-c2ccc(C)cc2)c(=O)c(C#N)c1C ZINC000005460516 170101430 /nfs/dbraw/zinc/10/14/30/170101430.db2.gz RARYEMAPYRVANE-UHFFFAOYSA-N 0 0 297.314 1.898 40 30 CDEBRN O=C(CCCCCCCCCCC(=O)NO)NO ZINC000005496778 170104634 /nfs/dbraw/zinc/10/46/34/170104634.db2.gz HDXBJTXPGQSRPU-UHFFFAOYSA-N 0 0 260.334 1.898 40 30 CDEBRN CN(CCC#N)S(=O)(=O)NCc1ccc(Cl)cc1 ZINC000005719609 170132967 /nfs/dbraw/zinc/13/29/67/170132967.db2.gz DXOJVMQURJVITJ-UHFFFAOYSA-N 0 0 287.772 1.520 40 30 CDEBRN CC(=O)c1ccc(NN=C2C(=O)[N-]C(=S)NC2=O)cc1 ZINC000005817134 170142736 /nfs/dbraw/zinc/14/27/36/170142736.db2.gz YESBUCLLYPCTPY-UHFFFAOYSA-N 0 0 290.304 1.028 40 30 CDEBRN C=CCNC(=O)c1cc(N(C)S(C)(=O)=O)ccc1OC ZINC000013582768 170565540 /nfs/dbraw/zinc/56/55/40/170565540.db2.gz XEMJRUQPZCGTMN-UHFFFAOYSA-N 0 0 298.364 1.007 40 30 CDEBRN C=CCc1cc(C(=O)N2CCN(C=O)CC2)ccc1OC ZINC000014400911 170633284 /nfs/dbraw/zinc/63/32/84/170633284.db2.gz SFUICRNEPNMLBI-UHFFFAOYSA-N 0 0 288.347 1.338 40 30 CDEBRN C=CCNC(=O)C(=O)N[C@@H](C)c1ccc(F)cc1 ZINC000022540438 171390527 /nfs/dbraw/zinc/39/05/27/171390527.db2.gz BEHHQNYNUNXBEB-VIFPVBQESA-N 0 0 250.273 1.305 40 30 CDEBRN C=CCNC(=O)N1CCN(Cc2nc3ccccc3[nH]2)CC1 ZINC000038554072 174146531 /nfs/dbraw/zinc/14/65/31/174146531.db2.gz PPZXTOLONBRVRM-UHFFFAOYSA-N 0 0 299.378 1.576 40 30 CDEBRN N#Cc1oc2ccccc2c1NC(=O)CN1CCOCC1 ZINC000040473169 174281081 /nfs/dbraw/zinc/28/10/81/174281081.db2.gz CDBJCXXKOBMSJM-UHFFFAOYSA-N 0 0 285.303 1.575 40 30 CDEBRN C=CCNC(=O)[C@H]1CCC(=O)N1Cc1cccs1 ZINC000072239781 176347661 /nfs/dbraw/zinc/34/76/61/176347661.db2.gz RJDINHQJWXYQIA-LLVKDONJSA-N 0 0 264.350 1.541 40 30 CDEBRN C=C(C)CN1CCN(C(=O)c2cc(C(C)C)nn2C)CC1 ZINC000072398284 176396568 /nfs/dbraw/zinc/39/65/68/176396568.db2.gz HTUCPLFNEBWPNC-UHFFFAOYSA-N 0 0 290.411 1.877 40 30 CDEBRN C=CCNC(=O)[C@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 ZINC000072242285 276903346 /nfs/dbraw/zinc/90/33/46/276903346.db2.gz GJPZZVFFIZADHT-GXTWGEPZSA-N 0 0 276.311 1.647 40 30 CDEBRN C=CCOC[C@@H]1CCC[C@@]12CN(C(=O)N(C)C)CCO2 ZINC000096051896 277876878 /nfs/dbraw/zinc/87/68/78/277876878.db2.gz ALGWKJBBPGNTDA-DZGCQCFKSA-N 0 0 282.384 1.742 40 30 CDEBRN CCOC(=O)C(C#N)=C(N)[C@@H]1CC(C)(C)OC1=O ZINC000001716482 279604983 /nfs/dbraw/zinc/60/49/83/279604983.db2.gz PVHVCJQQLRUQHN-JGVFFNPUSA-N 0 0 252.270 1.051 40 30 CDEBRN O=C1Nc2ccccc2[C@]1(O)[C@H]1CCCC/C1=N\O ZINC000013409584 304690251 /nfs/dbraw/zinc/69/02/51/304690251.db2.gz OJIYDUKNRZAATI-XMCBPAMNSA-N 0 0 260.293 1.847 40 30 CDEBRN N#C[C@@]12CC3(C[C@@H]1CCC1(C2)OCCO1)OCCO3 ZINC000001616113 303165643 /nfs/dbraw/zinc/16/56/43/303165643.db2.gz GXEJPZLKSIVTHI-NWDGAFQWSA-N 0 0 265.309 1.576 40 30 CDEBRN CCO[C@@H]1C[C@H](NC(=O)N2CC(F)C2)C12CCOCC2 ZINC000329977232 527890794 /nfs/dbraw/zinc/89/07/94/527890794.db2.gz FYRHACZKKHXRME-NWDGAFQWSA-N 0 0 286.347 1.528 40 30 CDEBRN CC#CCN(C)S(=O)(=O)c1cccc(OC)c1OC ZINC000907212235 627576437 /nfs/dbraw/zinc/57/64/37/627576437.db2.gz DJOGTIPUENJIAE-UHFFFAOYSA-N 0 0 283.349 1.348 40 30 CDEBRN COC(=O)[C@@]1(C#N)[C@@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000255187815 345256931 /nfs/dbraw/zinc/25/69/31/345256931.db2.gz GXDGULGYWUATKM-SMDDNHRTSA-N 0 0 296.242 1.409 40 30 CDEBRN C/C(=N\[O-])[C@@]1(C)N(O)C(C)(C)C(c2ccccc2)[N+]1=O ZINC000104727098 186019886 /nfs/dbraw/zinc/01/98/86/186019886.db2.gz YYOTYFWVUHXIFO-MFYHJKBNSA-N 0 0 276.316 1.992 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@@H](O)[C@@H]12 ZINC000005480233 363159060 /nfs/dbraw/zinc/15/90/60/363159060.db2.gz KNEQPJSDSYNUHP-PPUZXUKBSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN CCOC(=O)[C@@](C#N)(Cc1c[nH]c2ccccc12)NC(C)=O ZINC000001633433 355943252 /nfs/dbraw/zinc/94/32/52/355943252.db2.gz SALBKJMLFPXFNF-INIZCTEOSA-N 0 0 299.330 1.672 40 30 CDEBRN O=[N+]([O-])c1ccc(S(=O)(=O)N/N=C\c2ccco2)cc1 ZINC000015924518 356427871 /nfs/dbraw/zinc/42/78/71/356427871.db2.gz NAOKPVCZGFCKJD-WQLSENKSSA-N 0 0 295.276 1.500 40 30 CDEBRN O=C(Cc1nc2ccccc2c(=O)[nH]1)c1ccncc1 ZINC000016957309 356449523 /nfs/dbraw/zinc/44/95/23/356449523.db2.gz NJQWAMAREITXOS-ZROIWOOFSA-N 0 0 265.272 1.961 40 30 CDEBRN COc1ccccc1C=NNc1nc(C)cc(=O)[nH]1 ZINC000031667462 356768185 /nfs/dbraw/zinc/76/81/85/356768185.db2.gz IMVWTINQRZDOGZ-ZSOIEALJSA-N 0 0 258.281 1.533 40 30 CDEBRN NC(=S)N/N=C/c1cc2c3c(c1)CCCN3CCC2 ZINC000016982431 283396659 /nfs/dbraw/zinc/39/66/59/283396659.db2.gz LDVLEKDNPACMEG-CXUHLZMHSA-N 0 0 274.393 1.553 40 30 CDEBRN COC[C@@H](C)Oc1c(N)cc(C#N)n1Cc1nccn1C ZINC000225877268 359627399 /nfs/dbraw/zinc/62/73/99/359627399.db2.gz IQOYRAIFVFJXMA-SNVBAGLBSA-N 0 0 289.339 1.137 40 30 CDEBRN NC(=NO)c1ccc(C(=O)c2ccc([N+](=O)[O-])cc2)cc1 ZINC000409177709 363950530 /nfs/dbraw/zinc/95/05/30/363950530.db2.gz HYNNPNBFHGTCGX-UHFFFAOYSA-N 0 0 285.259 1.920 40 30 CDEBRN N#Cc1cccc(Cn2cc([C@@H]3OCCS3)nn2)c1 ZINC000216750180 189706305 /nfs/dbraw/zinc/70/63/05/189706305.db2.gz XPYIOGNMPVNORB-CYBMUJFWSA-N 0 0 272.333 1.960 40 30 CDEBRN COc1ccc(O)c(C=NNc2nc(C)cc(=O)[nH]2)c1 ZINC000015356855 372935965 /nfs/dbraw/zinc/93/59/65/372935965.db2.gz FKKKQXHYAYABST-VGOFMYFVSA-N 0 0 274.280 1.239 40 30 CDEBRN CCOC(=O)c1sc(NC(=O)CN(C)C)c(C#N)c1C ZINC000409385081 374132817 /nfs/dbraw/zinc/13/28/17/374132817.db2.gz IZKWAMSVWVKBIB-UHFFFAOYSA-N 0 0 295.364 1.605 40 30 CDEBRN CN(C)c1ccnc(NC(=O)NCC(F)(F)C(F)F)n1 ZINC000330033107 374838899 /nfs/dbraw/zinc/83/88/99/374838899.db2.gz WIXZCZBVSXAGJU-UHFFFAOYSA-N 0 0 295.240 1.769 40 30 CDEBRN Cn1cc(CN2CCC(Oc3cccc(C#N)c3)CC2)nn1 ZINC000330367500 374849805 /nfs/dbraw/zinc/84/98/05/374849805.db2.gz ANXXNMRTULXKLH-UHFFFAOYSA-N 0 0 297.362 1.730 40 30 CDEBRN COC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217986906 375771944 /nfs/dbraw/zinc/77/19/44/375771944.db2.gz WOLQNBZCYSJKOI-OLZOCXBDSA-N 0 0 265.334 1.697 40 30 CDEBRN COc1cc(/C=C2\C(=O)ON=C2C)ccc1OC(C)=O ZINC000096193649 256818334 /nfs/dbraw/zinc/81/83/34/256818334.db2.gz CPLHGDXQXSSTCG-WDZFZDKYSA-N 0 0 275.260 1.937 40 30 CDEBRN N#Cc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000409356552 390974036 /nfs/dbraw/zinc/97/40/36/390974036.db2.gz HLPPNHYQKKUHJM-UHFFFAOYSA-N 0 0 290.282 1.856 40 30 CDEBRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1 ZINC000252516002 392798319 /nfs/dbraw/zinc/79/83/19/392798319.db2.gz PFDMROVKLDUMQW-FRRDWIJNSA-N 0 0 265.334 1.008 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)CO ZINC000225650794 393197379 /nfs/dbraw/zinc/19/73/79/393197379.db2.gz FOVKLPXDQKYJKZ-MGPQQGTHSA-N 0 0 279.361 1.398 40 30 CDEBRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225645568 393197609 /nfs/dbraw/zinc/19/76/09/393197609.db2.gz PFDMROVKLDUMQW-UPJWGTAASA-N 0 0 265.334 1.008 40 30 CDEBRN Cc1ccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)cc1 ZINC000020674330 292090501 /nfs/dbraw/zinc/09/05/01/292090501.db2.gz UMYXADZYTZLIMH-UHFFFAOYSA-N 0 0 270.332 1.415 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1ccc2c(c1)OCO2 ZINC000005048284 170060845 /nfs/dbraw/zinc/06/08/45/170060845.db2.gz NOORMCBEKFPBBR-QCDXTXTGSA-N 0 0 280.330 1.610 40 30 CDEBRN CC(C)CNC(=S)N/N=C/c1ccc(N)cc1 ZINC000005421219 170097595 /nfs/dbraw/zinc/09/75/95/170097595.db2.gz OYRMBWQIWOOKOD-OVCLIPMQSA-N 0 0 250.371 1.723 40 30 CDEBRN CCC/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000005523231 170108140 /nfs/dbraw/zinc/10/81/40/170108140.db2.gz ROARPADMJCBOFF-UKTHLTGXSA-N 0 0 283.353 1.709 40 30 CDEBRN CN1C(=O)N[C@](C=O)(CCc2ccc(Cl)cc2)C1=O ZINC000005743077 170135684 /nfs/dbraw/zinc/13/56/84/170135684.db2.gz QGTBEGKSYICSIH-ZDUSSCGKSA-N 0 0 280.711 1.392 40 30 CDEBRN Cc1cc(=O)[nH]c(NN=Cc2ccc(N(C)C)cc2)n1 ZINC000031666688 280301269 /nfs/dbraw/zinc/30/12/69/280301269.db2.gz PKVBNSPFUUAKKG-DHDCSXOGSA-N 0 0 271.324 1.590 40 30 CDEBRN CC(=O)Nc1cccc(Cn2c(C)nc(C#N)c2C#N)c1 ZINC000155314550 323212250 /nfs/dbraw/zinc/21/22/50/323212250.db2.gz AAQAMPTUGGTZGQ-UHFFFAOYSA-N 0 0 279.303 1.942 40 30 CDEBRN COC(=O)c1cc([N+](=O)[O-])c(CC#N)cc1OC ZINC000199822568 327141936 /nfs/dbraw/zinc/14/19/36/327141936.db2.gz AHEYIVNFCQIARU-UHFFFAOYSA-N 0 0 250.210 1.456 40 30 CDEBRN C=C[C@@H]1OCC[C@H]1CN1C(=O)N(C)C(C)(C)C1=O ZINC000335601364 527490351 /nfs/dbraw/zinc/49/03/51/527490351.db2.gz XEABCSFDYXUQFN-UWVGGRQHSA-N 0 0 252.314 1.250 40 30 CDEBRN C=CCN1CCOC[C@]2(CN(Cc3ccco3)CCO2)C1 ZINC000096049781 185073992 /nfs/dbraw/zinc/07/39/92/185073992.db2.gz FEGIMCHNRDMTSF-MRXNPFEDSA-N 0 0 292.379 1.369 40 30 CDEBRN Cc1ccn(CC(=O)Cc2ccccc2)c(=O)c1C#N ZINC000163833789 361995393 /nfs/dbraw/zinc/99/53/93/361995393.db2.gz BAVYZCLCMITTTD-UHFFFAOYSA-N 0 0 266.300 1.840 40 30 CDEBRN CO[C@@H]1C/C(=N/O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 ZINC000102710288 185787931 /nfs/dbraw/zinc/78/79/31/185787931.db2.gz ZVPSUEFQWUNIMY-AEAHUCMZSA-N 0 0 279.292 1.692 40 30 CDEBRN CCN1CCN(c2nn(-c3cccc(C)c3)nc2C#N)CC1 ZINC000256048140 350907886 /nfs/dbraw/zinc/90/78/86/350907886.db2.gz QZTNOUOUBJOVAU-UHFFFAOYSA-N 0 0 296.378 1.589 40 30 CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@H]1CCC(C)C ZINC000005053054 356048960 /nfs/dbraw/zinc/04/89/60/356048960.db2.gz HEUGEMJVVOMBIB-UYJHQMFVSA-N 0 0 298.379 1.458 40 30 CDEBRN C=CCNC(=O)c1cn(CC)c2ccccc2c1=O ZINC000408713119 356100258 /nfs/dbraw/zinc/10/02/58/356100258.db2.gz KUVVOINAUNMWJP-UHFFFAOYSA-N 0 0 256.305 1.937 40 30 CDEBRN N#Cc1ccc(Cn2cc([C@@H]3OCCS3)nn2)cc1 ZINC000216750289 356426523 /nfs/dbraw/zinc/42/65/23/356426523.db2.gz BAAFCAWQPPISRF-CYBMUJFWSA-N 0 0 272.333 1.960 40 30 CDEBRN Cc1cc(=O)[nH]c(NN=Cc2ccccc2[N+](=O)[O-])n1 ZINC000031667455 356768242 /nfs/dbraw/zinc/76/82/42/356768242.db2.gz XAAXCKMMGKZWHA-QPEQYQDCSA-N 0 0 273.252 1.433 40 30 CDEBRN CCOc1ccc(C(=O)NC[C@H]2CO2)cc1OCC ZINC000095096921 366487757 /nfs/dbraw/zinc/48/77/57/366487757.db2.gz CBDLXEBRJITPED-NSHDSACASA-N 0 0 265.309 1.613 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(Br)cc1C ZINC000042646247 358962888 /nfs/dbraw/zinc/96/28/88/358962888.db2.gz AOWFHSHKAQMHFV-UHFFFAOYSA-N 0 0 297.152 1.998 40 30 CDEBRN C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@@]3(C)CCC(C)(C)[C@H]3[C@@]12O ZINC000005410981 359408776 /nfs/dbraw/zinc/40/87/76/359408776.db2.gz MSSZYRMGVCIJLX-ZLSAFIHNSA-N 0 0 252.354 1.472 40 30 CDEBRN C#C[C@H](NC(=O)NCC1(OC)CCOCC1)C(C)C ZINC000225593576 359943338 /nfs/dbraw/zinc/94/33/38/359943338.db2.gz NZCXHSQPPHSKEH-LBPRGKRZSA-N 0 0 268.357 1.139 40 30 CDEBRN C=CCNC(=O)Cn1ccc(=O)c2cc(F)ccc21 ZINC000225748159 360615881 /nfs/dbraw/zinc/61/58/81/360615881.db2.gz IFFGGWQLBVGCEH-UHFFFAOYSA-N 0 0 260.268 1.443 40 30 CDEBRN C=CCC1(Cc2ccsc2)C(=O)NC(=O)NC1=O ZINC000001701391 361475211 /nfs/dbraw/zinc/47/52/11/361475211.db2.gz UMYRNHGQWURZCY-UHFFFAOYSA-N 0 0 264.306 1.219 40 30 CDEBRN COC(=O)C(Cl)=NNc1ccc([N+](=O)[O-])cc1 ZINC000101634709 363968738 /nfs/dbraw/zinc/96/87/38/363968738.db2.gz RROVZGYVCWMFGU-WQLSENKSSA-N 0 0 257.633 1.732 40 30 CDEBRN C=C[C@H](O)C#CC#C[C@@H](O)[C@@H](O)/C=C/CCCCCC ZINC000238743765 367252356 /nfs/dbraw/zinc/25/23/56/367252356.db2.gz JKOCBLSUHOIHCL-ADNDVMJWSA-N 0 0 276.376 1.789 40 30 biogenic,in-vitro CDEBRN COc1cc(C#N)cc(N)c1OCC(=O)N1CCCC1 ZINC000223703581 370072673 /nfs/dbraw/zinc/07/26/73/370072673.db2.gz OLAUROVJNYECCU-UHFFFAOYSA-N 0 0 275.308 1.150 40 30 CDEBRN COC(=O)[C@@H]1[C@@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N ZINC000013406512 284202041 /nfs/dbraw/zinc/20/20/41/284202041.db2.gz MJWXFVHRRPFWRM-INWMFGNUSA-N 0 0 286.331 1.704 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@H]1C=O ZINC000218587083 373049695 /nfs/dbraw/zinc/04/96/95/373049695.db2.gz VTMKVEAUVVJMLN-FRRDWIJNSA-N 0 0 252.335 1.711 40 30 CDEBRN Cc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225645590 375177550 /nfs/dbraw/zinc/17/75/50/375177550.db2.gz PFDMROVKLDUMQW-XQQFMLRXSA-N 0 0 265.334 1.008 40 30 CDEBRN N#CC1CCN(S(=O)(=O)c2ccccc2[N+](=O)[O-])CC1 ZINC000057930818 391063154 /nfs/dbraw/zinc/06/31/54/391063154.db2.gz RZTSBLNAAUQHLR-UHFFFAOYSA-N 0 0 295.320 1.519 40 30 CDEBRN O=[N+]([O-])c1ccc(S(=O)(=O)/N=C2\CCCCO2)cc1 ZINC000104052930 296508403 /nfs/dbraw/zinc/50/84/03/296508403.db2.gz NNYOCYXJLZGUHP-VAWYXSNFSA-N 0 0 284.293 1.883 40 30 CDEBRN Nc1ccc(S(=O)(=O)N/N=C/c2ccccc2)cc1 ZINC000001768651 169756510 /nfs/dbraw/zinc/75/65/10/169756510.db2.gz QIDFUWSSOHQINM-XNTDXEJSSA-N 0 0 275.333 1.581 40 30 CDEBRN C[C@]12CCC(=O)C=C1CC[C@@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 ZINC000004831270 170025685 /nfs/dbraw/zinc/02/56/85/170025685.db2.gz AOMIEBNQFOURPP-KHMAMNHCSA-N 0 0 250.338 1.824 40 30 CDEBRN C#CCOC(=O)[C@H]1OC(=O)[C@H](CCCCC)[C@H]1C ZINC000012652375 170502523 /nfs/dbraw/zinc/50/25/23/170502523.db2.gz XEZYHXQIKRHOBL-UTUOFQBUSA-N 0 0 252.310 1.921 40 30 CDEBRN CCO/C=N\c1c(C#N)cnn1-c1ncnc2c1cnn2C ZINC000013410708 170548880 /nfs/dbraw/zinc/54/88/80/170548880.db2.gz RYDJDQCQEAQWHE-IUXPMGMMSA-N 0 0 296.294 1.117 40 30 CDEBRN COC(=O)[C@H](CS)NC(=O)OCc1ccccc1 ZINC000021299148 171300805 /nfs/dbraw/zinc/30/08/05/171300805.db2.gz FEADQZMKQOMOMD-JTQLQIEISA-N 0 0 269.322 1.384 40 30 CDEBRN CCN1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000022124393 273666290 /nfs/dbraw/zinc/66/62/90/273666290.db2.gz CTJOTPXRNYNCCH-UHFFFAOYSA-N 0 0 260.297 1.608 40 30 CDEBRN CN1C(=O)[C@@H]2N(c3ccccc3C2(C)C)C(=O)[C@@]1(C)S ZINC000005395366 276881785 /nfs/dbraw/zinc/88/17/85/276881785.db2.gz MPGAWQMKAMCWFE-XHDPSFHLSA-N 0 0 290.388 1.797 40 30 CDEBRN C=CCO[C@@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@H]12 ZINC000096042360 276906025 /nfs/dbraw/zinc/90/60/25/276906025.db2.gz HKFYDXHONOLBJA-BNOWGMLFSA-N 0 0 277.320 1.854 40 30 CDEBRN Cc1ccc(NN=C2C(=O)N(C)C(=O)N(C)C2=O)cc1C ZINC000001721129 280915959 /nfs/dbraw/zinc/91/59/59/280915959.db2.gz PRZFHEYACZOOFH-UHFFFAOYSA-N 0 0 288.307 1.122 40 30 CDEBRN Nc1[nH]c(=O)[nH]c(=O)c1N=Nc1ccc(C(F)(F)F)cc1 ZINC000110143311 1159388251 /nfs/dbraw/zinc/38/82/51/1159388251.db2.gz MHWFILUIHVTURL-FBCYGCLPSA-N 0 0 299.212 1.494 40 30 CDEBRN Cc1cc(C(=O)ON2C(=O)CCC2=O)cc(C)c1O ZINC000205285728 1173934238 /nfs/dbraw/zinc/93/42/38/1173934238.db2.gz BDNWJMZEWIQHIP-UHFFFAOYSA-N 0 0 263.249 1.230 40 30 CDEBRN COc1ccccc1-c1c(C)nn2c1nnc(C#N)c2N ZINC000104016278 230393448 /nfs/dbraw/zinc/39/34/48/230393448.db2.gz GMAKCTDUJGATKY-UHFFFAOYSA-N 0 0 280.291 1.393 40 30 CDEBRN C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccsc1 ZINC000096081259 185090738 /nfs/dbraw/zinc/09/07/38/185090738.db2.gz UWIONQXIYCHVMO-RYUDHWBXSA-N 0 0 276.361 1.750 40 30 CDEBRN CC(C)n1c2ccccc2nc1[C@H](C)NCC(=O)NCC#N ZINC000162341539 342436331 /nfs/dbraw/zinc/43/63/31/342436331.db2.gz ULZWEYCQPJFNAT-LBPRGKRZSA-N 0 0 299.378 1.908 40 30 CDEBRN N#Cc1ccc(Sc2nnnn2C[C@@H]2CCCO2)nc1 ZINC000058537184 346359557 /nfs/dbraw/zinc/35/95/57/346359557.db2.gz WYOCTPMSBUDVFF-JTQLQIEISA-N 0 0 288.336 1.270 40 30 CDEBRN CN(/N=C(\C(=O)[O-])c1ccccc1)C1=[NH+]CCCCN1 ZINC000001645634 355944168 /nfs/dbraw/zinc/94/41/68/355944168.db2.gz YJPJUIPHUCYTBG-ATVHPVEESA-N 0 0 274.324 1.147 40 30 CDEBRN C/C(=N\NC(=S)NCc1ccccc1)c1ncccn1 ZINC000016942018 356449641 /nfs/dbraw/zinc/44/96/41/356449641.db2.gz PAXLUFUOMQZBAR-WOJGMQOQSA-N 0 0 285.376 1.865 40 30 CDEBRN O=C(N[C@]12CS[C@H](/C1=N/O)[C@H](O)CC2)c1ccccc1 ZINC000100576189 295923413 /nfs/dbraw/zinc/92/34/13/295923413.db2.gz ZRAMYULQCSXFBX-PQNIEIBQSA-N 0 0 292.360 1.256 40 30 CDEBRN O=C1CNC(=O)N1/N=C/c1ccc(Cl)cc1Cl ZINC000000097061 358043769 /nfs/dbraw/zinc/04/37/69/358043769.db2.gz TUMFMGACTIEBIV-LNKIKWGQSA-N 0 0 272.091 1.879 40 30 CDEBRN O=C1Nc2ccccc2/C1=N\N1C(=O)[C@H]2C=CC=C[C@@H]2C1=O ZINC000005668368 358722538 /nfs/dbraw/zinc/72/25/38/358722538.db2.gz YDORDVNVRIDEHO-UWVGGRQHSA-N 0 0 293.282 1.070 40 30 CDEBRN CC1=CC(=O)/C(=C\NC(=S)c2ccccc2)C(=O)O1 ZINC000104301200 358954739 /nfs/dbraw/zinc/95/47/39/358954739.db2.gz DETOUNIUUUDFMZ-DHZHZOJOSA-N 0 0 273.313 1.865 40 30 CDEBRN N#CCOc1ccc(S(=O)(=O)N2CCCC2)cc1 ZINC000226104854 359647669 /nfs/dbraw/zinc/64/76/69/359647669.db2.gz ORWVOMJQMVELNR-UHFFFAOYSA-N 0 0 266.322 1.373 40 30 CDEBRN Cn1c2ccccc2c2oc(=O)c(C#N)cc2c1=O ZINC000000031860 360622805 /nfs/dbraw/zinc/62/28/05/360622805.db2.gz GORNFIZUUUQGTO-UHFFFAOYSA-N 0 0 252.229 1.517 40 30 CDEBRN CC(C)(O)C#C/C=C/S(=O)(=O)c1ccccc1 ZINC000004607083 360777290 /nfs/dbraw/zinc/77/72/90/360777290.db2.gz YVTYXVNFYAQYRW-YRNVUSSQSA-N 0 0 250.319 1.748 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC[C@](C)(O)[C@H]3C[C@@H]12 ZINC000013321122 361320980 /nfs/dbraw/zinc/32/09/80/361320980.db2.gz PHYFACKULSRHQU-JWAKXMNJSA-N 0 0 266.337 1.406 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CO)[C@H]1c1ccc(F)cc1 ZINC000000077812 361558181 /nfs/dbraw/zinc/55/81/81/361558181.db2.gz HZNXLQZLLPVEPR-NSHDSACASA-N 0 0 265.240 1.060 40 30 CDEBRN N#CCOc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000409358002 364058266 /nfs/dbraw/zinc/05/82/66/364058266.db2.gz JNVXWOBSXXOIHK-VGOFMYFVSA-N 0 0 291.357 1.783 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 ZINC000225652956 367558493 /nfs/dbraw/zinc/55/84/93/367558493.db2.gz BMQOUGUGTFEICB-ZNMIVQPWSA-N 0 0 293.388 1.916 40 30 CDEBRN N#Cc1cccc(C(=O)NC[C@H](O)c2ccoc2)c1 ZINC000075171554 367972279 /nfs/dbraw/zinc/97/22/79/367972279.db2.gz CFVXFRAHJIFNPP-ZDUSSCGKSA-N 0 0 256.261 1.615 40 30 CDEBRN O=C(Cn1nnc2ccccc21)NCC#Cc1ccccc1 ZINC000055317832 374492426 /nfs/dbraw/zinc/49/24/26/374492426.db2.gz CUUPDMMNBZULOG-UHFFFAOYSA-N 0 0 290.326 1.599 40 30 CDEBRN CC(C)C(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462080 374662424 /nfs/dbraw/zinc/66/24/24/374662424.db2.gz HYAXCKDIHUUYMW-UHFFFAOYSA-N 0 0 272.352 1.445 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)CO)cc1 ZINC000225651555 375177650 /nfs/dbraw/zinc/17/76/50/375177650.db2.gz NBEMGHPOFWBOJO-MJBXVCDLSA-N 0 0 279.361 1.262 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225652076 375178336 /nfs/dbraw/zinc/17/83/36/375178336.db2.gz RSPOPSUKMHDNRD-FRRDWIJNSA-N 0 0 299.779 1.743 40 30 CDEBRN C=CCNC(=O)c1cn(-c2ccc(OC)cc2)cn1 ZINC000226753580 375394746 /nfs/dbraw/zinc/39/47/46/375394746.db2.gz UKCKOHHZDSDUCD-UHFFFAOYSA-N 0 0 257.293 1.797 40 30 CDEBRN O=C1C=C(Nc2ncccn2)c2ccccc2C1=O ZINC000001586211 390140192 /nfs/dbraw/zinc/14/01/92/390140192.db2.gz LVUBJFXVMNEGCJ-UHFFFAOYSA-N 0 0 251.245 1.695 40 30 CDEBRN CC1=C2[C@H](CC1=O)[C@@H](O)[C@@H]1[C@H](C)C(=O)O[C@H]1C[C@H]2C ZINC000004900018 390157030 /nfs/dbraw/zinc/15/70/30/390157030.db2.gz ONBOKCYOFJJLFE-NGQSYZOFSA-N 0 0 264.321 1.470 40 30 CDEBRN CC(C)=NN(C)/C=N\S(=O)(=O)c1ccccc1 ZINC000104226836 390487679 /nfs/dbraw/zinc/48/76/79/390487679.db2.gz PBAVEWGLZKVQDJ-XFXZXTDPSA-N 0 0 253.327 1.731 40 30 CDEBRN CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccc(N)cc1 ZINC000096524519 390538893 /nfs/dbraw/zinc/53/88/93/390538893.db2.gz RCQFLYWRUQERSM-WBGQNJONSA-N 0 0 256.327 1.270 40 30 CDEBRN C=CCn1c2[nH]c(C(F)(F)F)nc2c(=O)n(CC)c1=O ZINC000013207504 391655472 /nfs/dbraw/zinc/65/54/72/391655472.db2.gz BRILHRMXIUOSBN-UHFFFAOYSA-N 0 0 288.229 1.111 40 30 CDEBRN Cc1ccc(S(=O)(=O)O[C@H]2CCN(C)C2)cc1 ZINC000059235006 392016873 /nfs/dbraw/zinc/01/68/73/392016873.db2.gz AVLKYCMLUHXGOX-NSHDSACASA-N 0 0 255.339 1.404 40 30 CDEBRN N/C(C[C@@H](O)COc1cccc2ccccc21)=N\O ZINC000004213923 169944492 /nfs/dbraw/zinc/94/44/92/169944492.db2.gz UPZVYDSBLFNMLK-LLVKDONJSA-N 0 0 260.293 1.716 40 30 in-man CDEBRN CCSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N ZINC000004987646 170049427 /nfs/dbraw/zinc/04/94/27/170049427.db2.gz SLZBWMHBEFYMIA-UHFFFAOYSA-N 0 0 253.308 1.674 40 30 CDEBRN N#Cc1cccc2c(/C=N\NC(N)=S)nccc12 ZINC000005203018 170075610 /nfs/dbraw/zinc/07/56/10/170075610.db2.gz JFOBRCYKELBDMI-APSNUPSMSA-N 0 0 255.306 1.274 40 30 CDEBRN CCN(CC)C(=O)Oc1ccc(/C=N\NC(N)=S)nc1 ZINC000005438958 170098943 /nfs/dbraw/zinc/09/89/43/170098943.db2.gz VEKSMJODPSKSQR-CHHVJCJISA-N 0 0 295.368 1.089 40 30 CDEBRN COc1ccc(C(C)=NNC2N=NC(=S)N2)c(OC)c1 ZINC000006854965 170249419 /nfs/dbraw/zinc/24/94/19/170249419.db2.gz UHEZLPWEOIZSFG-AUWJEWJLSA-N 0 0 293.352 1.947 40 30 CDEBRN COc1cc(Cl)c(/C=N\n2cnnc2)cc1OC ZINC000016194819 170690404 /nfs/dbraw/zinc/69/04/04/170690404.db2.gz QVPTWKWJMIZUDX-WCSRMQSCSA-N 0 0 266.688 1.831 40 30 CDEBRN COCOCC[C@H]1C=CC[C@@H]2C(=O)C=C(OC)[C@H](O)[C@]12C ZINC000005495800 292741787 /nfs/dbraw/zinc/74/17/87/292741787.db2.gz XIZBYVIGQWQCLR-AVRGHOLYSA-N 0 0 296.363 1.670 40 30 CDEBRN Cc1nc(C#N)c(C#N)n1Cc1nc(-c2ccco2)no1 ZINC000155229280 323212031 /nfs/dbraw/zinc/21/20/31/323212031.db2.gz XCXLGGLTTMEXEI-UHFFFAOYSA-N 0 0 280.247 1.626 40 30 CDEBRN C=CCNC(=O)CN(c1cccc(C)c1C)S(C)(=O)=O ZINC000244055485 333426727 /nfs/dbraw/zinc/42/67/27/333426727.db2.gz TVQMKRKDAWGXLZ-UHFFFAOYSA-N 0 0 296.392 1.372 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCCN(c2nc(C)cc(C)n2)C1 ZINC000004967772 534863193 /nfs/dbraw/zinc/86/31/93/534863193.db2.gz ZLADYOQQMFYPBN-CYBMUJFWSA-N 0 0 274.368 1.612 40 30 CDEBRN Cc1ccccc1N1CCO[S@](=O)O[C@H](C)C1 ZINC000005579778 230369653 /nfs/dbraw/zinc/36/96/53/230369653.db2.gz ZEFAQTXNCVWLBC-PIGZYNQJSA-N 0 0 255.339 1.815 40 30 CDEBRN C=CCN1CCOC[C@@]2(CN(Cc3ccco3)CCO2)C1 ZINC000096049782 185074357 /nfs/dbraw/zinc/07/43/57/185074357.db2.gz FEGIMCHNRDMTSF-INIZCTEOSA-N 0 0 292.379 1.369 40 30 CDEBRN C=CCNC(=O)COc1nc(Cc2ccc(F)cc2)no1 ZINC000079031634 362151790 /nfs/dbraw/zinc/15/17/90/362151790.db2.gz QWKLRTXNPFUIAS-UHFFFAOYSA-N 0 0 291.282 1.481 40 30 CDEBRN N=C(N)NN=Cc1ccc(OC(=O)c2ccccc2)cc1 ZINC000027833140 344997438 /nfs/dbraw/zinc/99/74/38/344997438.db2.gz IAQNKPVTPWBNRH-VCHYOVAHSA-N 0 0 282.303 1.723 40 30 CDEBRN NC(=O)[C@]1(c2ccccn2)O[C@H]1c1ccc(F)cc1 ZINC000000162525 355892925 /nfs/dbraw/zinc/89/29/25/355892925.db2.gz SXXUZNQDFMJVOX-GXTWGEPZSA-N 0 0 258.252 1.673 40 30 CDEBRN CNC(=S)N/N=C(\c1ccccc1)c1ccccn1 ZINC000001727135 355949793 /nfs/dbraw/zinc/94/97/93/355949793.db2.gz PHEXZTHQELHGRA-GHRIWEEISA-N 0 0 270.361 1.928 40 30 CDEBRN COC(=O)C[C@H]1C=CC[C@H]2C(=O)C=C(OC)C(=O)[C@@]21C ZINC000005495788 356054873 /nfs/dbraw/zinc/05/48/73/356054873.db2.gz KSDNMMMSCKSKBX-HFBDOXOYSA-N 0 0 278.304 1.430 40 30 CDEBRN CC(=O)Nc1cc(C)c(/C=N/NC(N)=S)cc1C ZINC000016931401 356449020 /nfs/dbraw/zinc/44/90/20/356449020.db2.gz XHDCFTUZSMMYFE-MKMNVTDBSA-N 0 0 264.354 1.429 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2/CO[C@H](C)C2)cc1 ZINC000017127251 356454937 /nfs/dbraw/zinc/45/49/37/356454937.db2.gz CANHQCIKIYJZOR-IMTQZCPYSA-N 0 0 268.338 1.438 40 30 CDEBRN O=c1[nH]ncc(NN=Cc2cccnc2)c1Br ZINC000032511723 356781586 /nfs/dbraw/zinc/78/15/86/356781586.db2.gz ORCLETASDBDPGB-ACAGNQJTSA-N 0 0 294.112 1.373 40 30 CDEBRN O=C1C=CC=CC1=CNCCNC=C1C=CC=CC1=O ZINC000100003735 358817270 /nfs/dbraw/zinc/81/72/70/358817270.db2.gz RQHVNNWVDLRULK-XSYHWHKQSA-N 0 0 268.316 1.324 40 30 CDEBRN CCC/C(=N\OCC)[C@H]1C(=O)CC[C@H](C(=O)OC)C1=O ZINC000103542065 358926420 /nfs/dbraw/zinc/92/64/20/358926420.db2.gz UJBBPEOBBWTTJS-RMSOYREHSA-N 0 0 283.324 1.516 40 30 CDEBRN CCc1c(N)cc(C#N)n1CC(=O)N1CCC(C)CC1 ZINC000225858188 360579900 /nfs/dbraw/zinc/57/99/00/360579900.db2.gz RKRRWPUKNOEBMM-UHFFFAOYSA-N 0 0 274.368 1.763 40 30 CDEBRN C#CCOc1c2c(C)nn(CC)c2ncc1C(=O)OCC ZINC000013283534 361318062 /nfs/dbraw/zinc/31/80/62/361318062.db2.gz JBYBIORTUPUPEV-UHFFFAOYSA-N 0 0 287.319 1.948 40 30 CDEBRN N#CCn1cc(/C=N/NC(N)=S)c2ccccc21 ZINC000409375871 364060646 /nfs/dbraw/zinc/06/06/46/364060646.db2.gz QEWUWOHKEBOWRU-VIZOYTHASA-N 0 0 257.322 1.332 40 30 CDEBRN CCOc1cc(OC)ccc1C(=O)C=C(O)C(=O)OC ZINC000100010645 364102759 /nfs/dbraw/zinc/10/27/59/364102759.db2.gz WJELRJZCVJDLMH-WQLSENKSSA-N 0 0 280.276 1.892 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)C1(C#N)C#N ZINC000218315978 365463001 /nfs/dbraw/zinc/46/30/01/365463001.db2.gz FGRCBSZIXJWATR-CHWSQXEVSA-N 0 0 274.345 1.929 40 30 CDEBRN Cc1csc(C(=O)NCC#CCN2CCOCC2)c1 ZINC000075164880 367957471 /nfs/dbraw/zinc/95/74/71/367957471.db2.gz LEQNOMAEGDKXCA-UHFFFAOYSA-N 0 0 278.377 1.122 40 30 CDEBRN CCOC(=O)[C@@H](C#N)c1ncc(Br)cn1 ZINC000015042919 372354445 /nfs/dbraw/zinc/35/44/45/372354445.db2.gz ZEGHGHAHJGTOPM-ZETCQYMHSA-N 0 0 270.086 1.409 40 30 CDEBRN CC(=O)N[C@@H](C)C(=O)N[C@@H](C#N)c1ccccc1C ZINC000079049722 374761998 /nfs/dbraw/zinc/76/19/98/374761998.db2.gz FUVSNOUNCXPCTE-GWCFXTLKSA-N 0 0 259.309 1.201 40 30 CDEBRN Cc1ccc(CNC(=O)CN(C)c2ccc(C#N)cn2)n1C ZINC000079042746 374762120 /nfs/dbraw/zinc/76/21/20/374762120.db2.gz DLFXXQFJBCPOQR-UHFFFAOYSA-N 0 0 297.362 1.353 40 30 CDEBRN COCCn1c(C#N)cc(N)c1O[C@H](C)COC ZINC000225877799 375222992 /nfs/dbraw/zinc/22/29/92/375222992.db2.gz RVBXOHNKUHRDDU-SECBINFHSA-N 0 0 253.302 1.002 40 30 CDEBRN COc1ccc([C@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 ZINC000218069765 375784757 /nfs/dbraw/zinc/78/47/57/375784757.db2.gz PZQIJACFBFWKMR-SRVKXCTJSA-N 0 0 251.307 1.345 40 30 CDEBRN CS(=O)(=O)C1(C#N)CCN(Cc2ccccc2)CC1 ZINC000217927560 375762906 /nfs/dbraw/zinc/76/29/06/375762906.db2.gz PWWYHURCQBTGLA-UHFFFAOYSA-N 0 0 278.377 1.589 40 30 CDEBRN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 ZINC000218245571 375809690 /nfs/dbraw/zinc/80/96/90/375809690.db2.gz YIQGUVSTHMTJAK-RWMBFGLXSA-N 0 0 263.318 1.214 40 30 CDEBRN C=CCN1CCN(Cc2nccn2C)Cc2cccnc21 ZINC000096198876 378372269 /nfs/dbraw/zinc/37/22/69/378372269.db2.gz RTDDCJFCFVLINX-UHFFFAOYSA-N 0 0 283.379 1.823 40 30 CDEBRN N#Cc1ccc(Nc2ncnc3c2NC(=O)CN3)cc1 ZINC000041121625 379334210 /nfs/dbraw/zinc/33/42/10/379334210.db2.gz WALQKDZLUJYVNJ-UHFFFAOYSA-N 0 0 266.264 1.456 40 30 CDEBRN N#C[C@@H]1CCCC[C@@H]1OC(=O)CCCNC(=O)C1CC1 ZINC000078611994 390528527 /nfs/dbraw/zinc/52/85/27/390528527.db2.gz WHPCPNYDHODUKJ-STQMWFEESA-N 0 0 278.352 1.918 40 30 CDEBRN C=CC[NH2+]Cc1ccc(OCC(=O)[O-])c(OCC)c1 ZINC000062717031 392803904 /nfs/dbraw/zinc/80/39/04/392803904.db2.gz YACONQUJHKHUGM-UHFFFAOYSA-N 0 0 265.309 1.824 40 30 CDEBRN COc1ccccc1/C=N/N1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000004545147 169981666 /nfs/dbraw/zinc/98/16/66/169981666.db2.gz KMGHHKXNNCLNOS-GTEBWCFBSA-N 0 0 296.326 1.836 40 30 CDEBRN C/C(=N\C(C)(CO)CO)c1cc2ccccc2oc1=O ZINC000004701575 170001510 /nfs/dbraw/zinc/00/15/10/170001510.db2.gz XHORWCKOXRWDLW-MHWRWJLKSA-N 0 0 275.304 1.345 40 30 CDEBRN COc1cccc(C=NN2C(=S)N=NC2C)c1OC ZINC000005410222 170095574 /nfs/dbraw/zinc/09/55/74/170095574.db2.gz XPXBXTUMPNVTKF-NTUHNPAUSA-N 0 0 278.337 1.775 40 30 CDEBRN C=CCn1c(=O)c(-c2ccccc2)c(O)[nH]c1=S ZINC000005852342 170147321 /nfs/dbraw/zinc/14/73/21/170147321.db2.gz RRFPGLJXROYVDB-SNVBAGLBSA-N 0 0 260.318 1.611 40 30 CDEBRN COc1ccc(/C=N\N=C2/NC(=O)CS2)cc1OC ZINC000009189463 170365961 /nfs/dbraw/zinc/36/59/61/170365961.db2.gz HIVYIIYHZZVIQJ-MLPAPPSSSA-N 0 0 279.321 1.257 40 30 CDEBRN CCNC(=S)N/N=C/c1cc(OC)ccc1OC ZINC000033726048 171819132 /nfs/dbraw/zinc/81/91/32/171819132.db2.gz YVOYAXFCEJOBPO-RIYZIHGNSA-N 0 0 267.354 1.522 40 30 CDEBRN C#CCNc1ncnc2c1nnn2Cc1ccccc1Cl ZINC000035314938 172122744 /nfs/dbraw/zinc/12/27/44/172122744.db2.gz LJZUDESGSXKONO-UHFFFAOYSA-N 0 0 298.737 1.968 40 30 CDEBRN CC(C)Cn1c(SCC#N)nnc1N1CCOCC1 ZINC000071801985 176266266 /nfs/dbraw/zinc/26/62/66/176266266.db2.gz LRIKCWSNTQOKOC-UHFFFAOYSA-N 0 0 281.385 1.386 40 30 CDEBRN C=CCN(CC(OC)OC)S(=O)(=O)c1ccc(C)cc1 ZINC000072406717 176397761 /nfs/dbraw/zinc/39/77/61/176397761.db2.gz HAQVYIUZIRSXDA-UHFFFAOYSA-N 0 0 299.392 1.791 40 30 CDEBRN C=CCN(CCO)c1ncc([N+](=O)[O-])cc1Cl ZINC000078428814 177340822 /nfs/dbraw/zinc/34/08/22/177340822.db2.gz WCXAKVQPHQIBHT-UHFFFAOYSA-N 0 0 257.677 1.628 40 30 CDEBRN N#Cc1c(F)cccc1NCC1(C(N)=O)CCOCC1 ZINC000078724410 177376635 /nfs/dbraw/zinc/37/66/35/177376635.db2.gz CUWCJOWEARSTHC-UHFFFAOYSA-N 0 0 277.299 1.391 40 30 CDEBRN CCN1C(=O)[C@@H](C)[C@@H]2C(C)=C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069130 260649205 /nfs/dbraw/zinc/64/92/05/260649205.db2.gz STZVUFVARQNHLJ-AVGNSLFASA-N 0 0 293.330 1.496 40 30 CDEBRN COC(=O)c1cc(CC#N)c([N+](=O)[O-])cc1OC ZINC000199823348 327142182 /nfs/dbraw/zinc/14/21/82/327142182.db2.gz OWKQIHCJLSIMCD-UHFFFAOYSA-N 0 0 250.210 1.456 40 30 CDEBRN CCCc1[nH]nc2c1nc(C1C=CC=CC1=O)[nH]c2=O ZINC000148753203 1159395333 /nfs/dbraw/zinc/39/53/33/1159395333.db2.gz DXLIUAXFEFRJEV-JYRVWZFOSA-N 0 0 270.292 1.424 40 30 CDEBRN C=CCOc1ccc(NC(=O)C(=O)N[C@@H](CC)CO)cc1 ZINC000408709806 526893255 /nfs/dbraw/zinc/89/32/55/526893255.db2.gz XEYJNQODONJJNL-NSHDSACASA-N 0 0 292.335 1.077 40 30 CDEBRN C(=N/C12CN3CN(CN(C3)C1)C2)\c1cccc2ccccc12 ZINC000026803150 1165705172 /nfs/dbraw/zinc/70/51/72/1165705172.db2.gz USHJMCKEBYZJFQ-UFWORHAWSA-N 0 0 292.386 1.817 40 30 CDEBRN NC(=N[N+](=O)[O-])NN=Cc1c(Cl)cccc1Cl ZINC000255189521 345257242 /nfs/dbraw/zinc/25/72/42/345257242.db2.gz QISXNKXQDYMYPC-UUILKARUSA-N 0 0 276.083 1.633 40 30 CDEBRN CC(=O)C(=CNc1ncccn1)C(=O)C(F)(F)F ZINC000100038656 185702268 /nfs/dbraw/zinc/70/22/68/185702268.db2.gz NVQGPWRCFQGUPK-FNORWQNLSA-N 0 0 259.187 1.493 40 30 CDEBRN C=CCNC(=O)[C@]1(C)Sc2ccccc2N(C)C1=O ZINC000040774492 136697263 /nfs/dbraw/zinc/69/72/63/136697263.db2.gz NBTLVMWQCPYGJJ-AWEZNQCLSA-N 0 0 276.361 1.816 40 30 CDEBRN CCCN1c2ccccc2/C(=N\NC(=S)NCC)C1=O ZINC000136668857 348762146 /nfs/dbraw/zinc/76/21/46/348762146.db2.gz RQFDGGIVXVBSOS-FOWTUZBSSA-N 0 0 290.392 1.631 40 30 CDEBRN O=C1CN(/N=C/c2ccc(-c3ccc(F)cc3)o2)C(=O)N1 ZINC000001567925 355940032 /nfs/dbraw/zinc/94/00/32/355940032.db2.gz HPRIXHPEHLVITL-FRKPEAEDSA-N 0 0 287.250 1.971 40 30 CDEBRN N#Cc1ccc(C(=O)N[C@@H]2CCc3[nH]c(=O)ccc3C2)cc1 ZINC000096086832 283129904 /nfs/dbraw/zinc/12/99/04/283129904.db2.gz GDGQRXPYXGYWBL-CQSZACIVSA-N 0 0 293.326 1.534 40 30 CDEBRN Cc1nn(C)cc1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000000126423 355889210 /nfs/dbraw/zinc/88/92/10/355889210.db2.gz HIFDDJXOVCOOGL-RIYZIHGNSA-N 0 0 292.364 1.349 40 30 CDEBRN CO[C@H]1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000001852097 355953850 /nfs/dbraw/zinc/95/38/50/355953850.db2.gz XJDHJEIADRDAQF-DGCLKSJQSA-N 0 0 286.349 1.852 40 30 CDEBRN Nc1ccc(S(=O)(=O)NN=C2CCCC2)cc1 ZINC000004429491 356030559 /nfs/dbraw/zinc/03/05/59/356030559.db2.gz WIRPQCKCBLLWCC-UHFFFAOYSA-N 0 0 253.327 1.477 40 30 CDEBRN CC/C(=N/N1CCOC1=O)c1ccc([N+](=O)[O-])o1 ZINC000004692623 356040949 /nfs/dbraw/zinc/04/09/49/356040949.db2.gz FCLYTOABNCMSTM-XFFZJAGNSA-N 0 0 253.214 1.754 40 30 CDEBRN CCOC(=O)C(C#N)=C(N)[C@H]1C(=O)O[C@H]2CCCC[C@H]21 ZINC000005575223 356056580 /nfs/dbraw/zinc/05/65/80/356056580.db2.gz NSIFGZRFYPOALF-RCWTZXSCSA-N 0 0 278.308 1.441 40 30 CDEBRN CCCCCCCNC(=O)C(=O)NCCCOCC ZINC000408706644 356087131 /nfs/dbraw/zinc/08/71/31/356087131.db2.gz BOYSQBMTPGQEHY-UHFFFAOYSA-N 0 0 272.389 1.616 40 30 CDEBRN C#C[C@@H](C)NS(=O)(=O)c1cc(F)ccc1Cl ZINC000164742386 356240269 /nfs/dbraw/zinc/24/02/69/356240269.db2.gz LCGPMUXFWSWLJC-SSDOTTSWSA-N 0 0 261.705 1.779 40 30 CDEBRN COC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(C)=O ZINC000016138721 356431963 /nfs/dbraw/zinc/43/19/63/356431963.db2.gz JFXHQHTTXWRQHJ-RAXLEYEMSA-N 0 0 265.225 1.125 40 30 CDEBRN N#Cc1ccc(Cn2cc([C@H]3OCCS3)nn2)cc1 ZINC000216750332 356426627 /nfs/dbraw/zinc/42/66/27/356426627.db2.gz BAAFCAWQPPISRF-ZDUSSCGKSA-N 0 0 272.333 1.960 40 30 CDEBRN C=CCc1cc(C(=O)N2CCN(C)CC2)ccc1OC ZINC000014398140 357214196 /nfs/dbraw/zinc/21/41/96/357214196.db2.gz ZGPSVLCXFHTGPX-UHFFFAOYSA-N 0 0 274.364 1.811 40 30 CDEBRN Cc1cc2c(cc1C=NN1C(=S)N=NC1C)OCO2 ZINC000408861913 363607237 /nfs/dbraw/zinc/60/72/37/363607237.db2.gz VMLSOVSQYKNXJB-WLRTZDKTSA-N 0 0 276.321 1.795 40 30 CDEBRN O=C(c1cc2cc(F)ccc2[nH]1)N1CC[C@@H]2O[C@@H]2C1 ZINC000095097625 366516683 /nfs/dbraw/zinc/51/66/83/366516683.db2.gz BVHLMPOSZYTXFK-QWHCGFSZSA-N 0 0 260.268 1.920 40 30 CDEBRN COc1ccc(NC(=O)C2(C#N)CC2)cc1C(=O)N(C)C ZINC000225958966 359635932 /nfs/dbraw/zinc/63/59/32/359635932.db2.gz SNYPTYAVAPFROA-UHFFFAOYSA-N 0 0 287.319 1.639 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1cccc([N+](=O)[O-])c1 ZINC000033705537 359738916 /nfs/dbraw/zinc/73/89/16/359738916.db2.gz URLDIISKIDCOAM-WZUFQYTHSA-N 0 0 281.318 1.789 40 30 CDEBRN Cc1cc(/C=N/n2cnnc2)c(C)n1-c1ccccn1 ZINC000409238314 363978941 /nfs/dbraw/zinc/97/89/41/363978941.db2.gz WWOUACHPJFRJSL-QGMBQPNBSA-N 0 0 266.308 1.963 40 30 CDEBRN C=C[C@H](C)NC(=S)NN=c1ncc(Cl)c[nH]1 ZINC000003130129 364713964 /nfs/dbraw/zinc/71/39/64/364713964.db2.gz GEYVVIUXERJWDG-LURJTMIESA-N 0 0 257.750 1.496 40 30 CDEBRN N#Cc1ccc(OC2CN(C(=O)[C@@H]3CCCO3)C2)cc1 ZINC000130717300 373492705 /nfs/dbraw/zinc/49/27/05/373492705.db2.gz OPSKDCTWICLEOP-AWEZNQCLSA-N 0 0 272.304 1.327 40 30 CDEBRN C[C@@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCCCC1 ZINC000057222927 375404925 /nfs/dbraw/zinc/40/49/25/375404925.db2.gz RDEBVYWRZLBXNE-GFCCVEGCSA-N 0 0 285.347 1.689 40 30 CDEBRN C=CCN1CC[C@@]2(CCCN(C(=O)NC(C)C)C2)C1=O ZINC000096224060 378390120 /nfs/dbraw/zinc/39/01/20/378390120.db2.gz FFHTZBXPCRDIEG-OAHLLOKOSA-N 0 0 279.384 1.605 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000242722930 256697907 /nfs/dbraw/zinc/69/79/07/256697907.db2.gz XYLQBQBCBZLWGN-IJLUTSLNSA-N 0 0 267.281 1.045 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000225658771 256700028 /nfs/dbraw/zinc/70/00/28/256700028.db2.gz GDNJITHVQXPAJJ-YNEHKIRRSA-N 0 0 297.763 1.949 40 30 CDEBRN CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C ZINC000035457730 256798231 /nfs/dbraw/zinc/79/82/31/256798231.db2.gz BUOADWXGPJXKRM-SFXCNKRSSA-N 0 0 298.379 1.469 40 30 biogenic,in-vitro CDEBRN Oc1csc(NN=Cc2c[nH]c3ccccc23)n1 ZINC000071772821 390415525 /nfs/dbraw/zinc/41/55/25/390415525.db2.gz KHHBZEAUYOMXLV-NSIKDUERSA-N 0 0 258.306 1.721 40 30 CDEBRN CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccccc1 ZINC000033574482 390395780 /nfs/dbraw/zinc/39/57/80/390395780.db2.gz JVTYCWUCRVZWOM-XFXZXTDPSA-N 0 0 289.360 1.288 40 30 CDEBRN COC(=O)[C@@H]1[C@@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N ZINC000245239805 391345054 /nfs/dbraw/zinc/34/50/54/391345054.db2.gz MJWXFVHRRPFWRM-IVMMDQJWSA-N 0 0 286.331 1.704 40 30 CDEBRN CCCCN1c2ccccc2/C(=N\N2CCOCC2)C1=O ZINC000057470886 391685693 /nfs/dbraw/zinc/68/56/93/391685693.db2.gz WKBIPTULYDOGEZ-BMRADRMJSA-N 0 0 287.363 1.870 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 ZINC000005208640 170076032 /nfs/dbraw/zinc/07/60/32/170076032.db2.gz PYINVOHSOZSEPB-HIFNMGDJSA-N 0 0 282.336 1.194 40 30 CDEBRN COc1cc2ccnc(/C=N/NC(N)=S)c2cc1OC ZINC000005639781 170123080 /nfs/dbraw/zinc/12/30/80/170123080.db2.gz VOTUEQKONNOGRR-FRKPEAEDSA-N 0 0 290.348 1.419 40 30 CDEBRN COc1ccc(/C=N/[C@@H]2C=CS(=O)(=O)C2)cc1 ZINC000005675701 170127153 /nfs/dbraw/zinc/12/71/53/170127153.db2.gz ACFDEFITIRQYTE-KAQJVSAMSA-N 0 0 251.307 1.425 40 30 CDEBRN C=CCNC(=S)NCCc1ccc(OC)c(OC)c1 ZINC000006847278 170248646 /nfs/dbraw/zinc/24/86/46/170248646.db2.gz KUEVZSPQAVVXQJ-UHFFFAOYSA-N 0 0 280.393 1.896 40 30 CDEBRN N#CCn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2 ZINC000071279592 176108245 /nfs/dbraw/zinc/10/82/45/176108245.db2.gz VLTLJHURZPDVBE-UHFFFAOYSA-N 0 0 289.682 1.210 40 30 CDEBRN COCCN(CCC#N)Cc1nc2ccccc2n1C ZINC000072689652 260164843 /nfs/dbraw/zinc/16/48/43/260164843.db2.gz YFXSLHYCZQMKRP-UHFFFAOYSA-N 0 0 272.352 1.935 40 30 CDEBRN COC[C@@](C)(C#N)NC(=O)c1nc(C(C)C)ncc1Cl ZINC000137245736 260933047 /nfs/dbraw/zinc/93/30/47/260933047.db2.gz AVXNXRNQVFGZBJ-CYBMUJFWSA-N 0 0 296.758 1.912 40 30 CDEBRN Cc1cc(/C=N/NC(N)=S)c(C)n1C[C@H]1CCCO1 ZINC000409196371 261147310 /nfs/dbraw/zinc/14/73/10/261147310.db2.gz ULVVVDAHZCVKCG-IWTIEGKHSA-N 0 0 280.397 1.451 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)[C@@H]1CCCO1 ZINC000253372851 276905538 /nfs/dbraw/zinc/90/55/38/276905538.db2.gz GYTRXQOGFDTBMO-XGUBFFRZSA-N 0 0 295.379 1.374 40 30 CDEBRN C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1ccccc1 ZINC000057312762 277871598 /nfs/dbraw/zinc/87/15/98/277871598.db2.gz ZCWWWQHYSNNKIK-ZFWWWQNUSA-N 0 0 272.348 1.898 40 30 CDEBRN NC(=[NH2+])N=NC1CCCC[C@@H]1c1cc(C(=O)[O-])ccn1 ZINC000016778477 303219983 /nfs/dbraw/zinc/21/99/83/303219983.db2.gz METDHJVATUVKQG-LHEXSIKESA-N 0 0 275.312 1.276 40 30 CDEBRN CCNC(=S)N/N=C/c1c(OC)cc(OC)cc1OC ZINC000007008371 482652137 /nfs/dbraw/zinc/65/21/37/482652137.db2.gz BXOKSXZFDRRXFD-OVCLIPMQSA-N 0 0 297.380 1.530 40 30 CDEBRN Cc1ccccc1[C@H](C#N)NC(=O)CCCn1cncn1 ZINC000079049707 525398697 /nfs/dbraw/zinc/39/86/97/525398697.db2.gz JKRMMBFMDGAMTK-AWEZNQCLSA-N 0 0 283.335 1.748 40 30 CDEBRN C=CCOCCN1C(=O)[C@@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000104973726 1174696700 /nfs/dbraw/zinc/69/67/00/1174696700.db2.gz UPGPDPMHQNSWIX-MNOVXSKESA-N 0 0 269.728 1.707 40 30 CDEBRN CC(=O)N1CCC(C(NO)=C2C=C(F)C=CC2=O)CC1 ZINC000136467548 1175828133 /nfs/dbraw/zinc/82/81/33/1175828133.db2.gz NSFQCSBQEACCEV-OWBHPGMISA-N 0 0 280.299 1.470 40 30 CDEBRN N#CC(=O)C(=NNc1ccc(Cl)cc1)C(=O)C#N ZINC001554503418 964981831 /nfs/dbraw/zinc/98/18/31/964981831.db2.gz JAOUWBGAPXYUFC-UHFFFAOYSA-N 0 0 260.640 1.293 40 30 CDEBRN C=CCN1CCN(S(=O)(=O)CC)Cc2cccnc21 ZINC000096060965 185082343 /nfs/dbraw/zinc/08/23/43/185082343.db2.gz WOFPQZRICPGXCD-UHFFFAOYSA-N 0 0 281.381 1.239 40 30 CDEBRN COC(=O)C1C(C)=NC(=S)N[C@@H]1c1ccc(C#N)cc1 ZINC000028422557 362550903 /nfs/dbraw/zinc/55/09/03/362550903.db2.gz XLNWQJSTTVMUNP-GFCCVEGCSA-N 0 0 287.344 1.524 40 30 CDEBRN Cc1ccc(S(=O)(=O)NNC2=CC(=O)CCC2)cc1 ZINC000100180825 185707932 /nfs/dbraw/zinc/70/79/32/185707932.db2.gz FOFFPBHVRLMVHB-SDNWHVSQSA-N 0 0 280.349 1.772 40 30 CDEBRN COc1ccccc1-n1nc(C#N)c(N2CCCC2)n1 ZINC000256046648 350908262 /nfs/dbraw/zinc/90/82/62/350908262.db2.gz HHLRESOOLKKULX-UHFFFAOYSA-N 0 0 269.308 1.748 40 30 CDEBRN COC1=CC(=O)c2c(ccc3ncnc(N)c32)C1=O ZINC000001616703 355942230 /nfs/dbraw/zinc/94/22/30/355942230.db2.gz DIQVRTKHSPGCNE-UHFFFAOYSA-N 0 0 255.233 1.121 40 30 CDEBRN Oc1cccc(/C=N\N2CCN(c3ccccn3)CC2)c1 ZINC000013113687 356337828 /nfs/dbraw/zinc/33/78/28/356337828.db2.gz QBKQLNDUVGBJQB-AQTBWJFISA-N 0 0 282.347 1.943 40 30 CDEBRN CN1C(=O)CS[C@H]1c1cn(Cc2ccc(C#N)cc2)nn1 ZINC000216752194 356432055 /nfs/dbraw/zinc/43/20/55/356432055.db2.gz AXNADLCFPXPDSC-AWEZNQCLSA-N 0 0 299.359 1.402 40 30 CDEBRN CC(=O)/N=C1\C=C(NC(C)=O)C(=O)c2ccccc21 ZINC000016970783 356450178 /nfs/dbraw/zinc/45/01/78/356450178.db2.gz IPDPPISLQQOKEV-NTCAYCPXSA-N 0 0 256.261 1.239 40 30 CDEBRN CNC(=O)O/N=C/c1cccc(/C=N\OC(=O)NC)c1 ZINC000016982362 356450329 /nfs/dbraw/zinc/45/03/29/356450329.db2.gz KIOYWXUNHNOSNB-BSHIDLADSA-N 0 0 278.268 1.066 40 30 CDEBRN COc1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1 ZINC000031667464 356768446 /nfs/dbraw/zinc/76/84/46/356768446.db2.gz KIMPOJXDFKFBTL-ZSOIEALJSA-N 0 0 258.281 1.533 40 30 CDEBRN COC(=O)C[C@H]1C=C[C@@H](OC)[C@@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 ZINC000005757624 291156141 /nfs/dbraw/zinc/15/61/41/291156141.db2.gz DEIUXVUBWRMALS-MWKWWEEBSA-N 0 0 292.331 1.471 40 30 CDEBRN C#CCC(C)(C)OC[C@@H](O)C[NH+]1C[C@H](C)O[C@@H](C)C1 ZINC000035074987 358656099 /nfs/dbraw/zinc/65/60/99/358656099.db2.gz ULYFPOYSVRWWBS-IHRRRGAJSA-N 0 0 269.385 1.275 40 30 CDEBRN COc1ccc(/C(C)=N\NC(=S)N(C)C)c(O)c1 ZINC000104317625 358955528 /nfs/dbraw/zinc/95/55/28/358955528.db2.gz CLWNQWBHUWAQFA-JYRVWZFOSA-N 0 0 267.354 1.561 40 30 CDEBRN COC(C)(C)C(=O)Nc1ccc(OC(C)=O)cc1C#N ZINC000225789685 359616995 /nfs/dbraw/zinc/61/69/95/359616995.db2.gz MBCVGRNLCPBYAJ-UHFFFAOYSA-N 0 0 276.292 1.847 40 30 CDEBRN C=CCNC(=O)c1cccc(N(C)S(=O)(=O)CC)c1 ZINC000225966634 360640683 /nfs/dbraw/zinc/64/06/83/360640683.db2.gz NPRMLLNGHTYRTJ-UHFFFAOYSA-N 0 0 282.365 1.388 40 30 CDEBRN C=CCCC1(CCCCC)C(=O)NC(=O)NC1=O ZINC000001710403 361475179 /nfs/dbraw/zinc/47/51/79/361475179.db2.gz SVZDLVPAMGBLOA-UHFFFAOYSA-N 0 0 252.314 1.885 40 30 CDEBRN COc1ccc(/N=C\c2ccc(OCC(N)=O)cc2)cn1 ZINC000103582093 364772477 /nfs/dbraw/zinc/77/24/77/364772477.db2.gz XFYCXABRPLEHNJ-IUXPMGMMSA-N 0 0 285.303 1.705 40 30 CDEBRN CCCCCCCCCNC(=O)C(=O)NCCOC ZINC000103762828 364779570 /nfs/dbraw/zinc/77/95/70/364779570.db2.gz HFKSUHFUXJJXRX-UHFFFAOYSA-N 0 0 272.389 1.616 40 30 CDEBRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@]2(C#N)CO)cc1 ZINC000217984912 189713153 /nfs/dbraw/zinc/71/31/53/189713153.db2.gz AWFQMBMWJGCKIG-NEPJUHHUSA-N 0 0 251.307 1.043 40 30 CDEBRN COc1ccc(Br)cc1C/C(N)=N/O ZINC000016851426 367325923 /nfs/dbraw/zinc/32/59/23/367325923.db2.gz FRLUASCFRASOCM-UHFFFAOYSA-N 0 0 259.103 1.747 40 30 CDEBRN CCOCCOc1c(N)cc(C#N)n1Cc1nccn1C ZINC000225876523 189766736 /nfs/dbraw/zinc/76/67/36/189766736.db2.gz KSQKVDOKSWKHII-UHFFFAOYSA-N 0 0 289.339 1.139 40 30 CDEBRN CCOc1ccc(C(=O)NO)cc1Br ZINC000226290326 189771624 /nfs/dbraw/zinc/77/16/24/189771624.db2.gz BVRGEAPZTVJNMA-UHFFFAOYSA-N 0 0 260.087 1.967 40 30 CDEBRN COc1ccc(OC)c(-c2cc[nH]c(=O)c2C#N)c1 ZINC000049845927 370261082 /nfs/dbraw/zinc/26/10/82/370261082.db2.gz QRYUHOKPCNLHND-UHFFFAOYSA-N 0 0 256.261 1.931 40 30 CDEBRN COC(=O)c1ccc(C(=O)OC)c(-n2cccc2C#N)c1 ZINC000223742539 370271109 /nfs/dbraw/zinc/27/11/09/370271109.db2.gz RVLFALJLOFRNIX-UHFFFAOYSA-N 0 0 284.271 1.922 40 30 CDEBRN C=CCn1c(=O)oc(=O)c2cc(Br)ccc21 ZINC000039951687 372891407 /nfs/dbraw/zinc/89/14/07/372891407.db2.gz LUFXAKHXACKXCZ-UHFFFAOYSA-N 0 0 282.093 1.903 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225652125 375177285 /nfs/dbraw/zinc/17/72/85/375177285.db2.gz RSPOPSUKMHDNRD-RWMBFGLXSA-N 0 0 299.779 1.743 40 30 CDEBRN N=C(NOC(=O)Nc1ccccc1)c1nccnc1Cl ZINC000004286762 375956030 /nfs/dbraw/zinc/95/60/30/375956030.db2.gz KKRPNRWUECVHPV-UHFFFAOYSA-N 0 0 291.698 1.999 40 30 CDEBRN N#Cc1cn(C[C@H]2CCCO2)cc(Br)c1=O ZINC000096510541 390531499 /nfs/dbraw/zinc/53/14/99/390531499.db2.gz ZGAXXQKZWDACJX-SECBINFHSA-N 0 0 283.125 1.661 40 30 CDEBRN CCc1nn2c(nnc(C#N)c2N)c1-c1ccc(F)cc1 ZINC000102004551 391349125 /nfs/dbraw/zinc/34/91/25/391349125.db2.gz XMQBPZCOQQYNCV-UHFFFAOYSA-N 0 0 282.282 1.777 40 30 CDEBRN COCCc1noc(CN(C)[C@@H]2CC[C@H](C#N)C2)n1 ZINC000330488601 391431096 /nfs/dbraw/zinc/43/10/96/391431096.db2.gz JFVCOIBUJJCWFY-WDEREUQCSA-N 0 0 264.329 1.383 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(N)C#N ZINC000252515708 392796904 /nfs/dbraw/zinc/79/69/04/392796904.db2.gz MXAMCZILEWHIPQ-JHJVBQTASA-N 0 0 264.350 1.117 40 30 CDEBRN C[C@H](C#N)CNC(=O)C(=O)NCCCc1ccccc1 ZINC000079049897 393123576 /nfs/dbraw/zinc/12/35/76/393123576.db2.gz XICYFINDMSMZAC-GFCCVEGCSA-N 0 0 273.336 1.011 40 30 CDEBRN CCOC1(OCC)[C@@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000016925114 286009546 /nfs/dbraw/zinc/00/95/46/286009546.db2.gz XASLFPSUTPOQSX-TXEJJXNPSA-N 0 0 282.303 1.639 40 30 CDEBRN C=CCNC(=O)/C(=C/c1ccc[nH]1)NC(=O)c1ccco1 ZINC000004984143 170048942 /nfs/dbraw/zinc/04/89/42/170048942.db2.gz YZSFGIKUQYGIEB-BENRWUELSA-N 0 0 285.303 1.681 40 30 CDEBRN CNC(=S)N/N=C\c1ccc(OC)c(OC)c1OC ZINC000005181175 170073861 /nfs/dbraw/zinc/07/38/61/170073861.db2.gz RFTYHLZLOBIITG-AUWJEWJLSA-N 0 0 283.353 1.140 40 30 CDEBRN Cc1cc(N=Cc2ccc([N+](=O)[O-])cc2)c(=O)[nH]n1 ZINC000005401673 170094897 /nfs/dbraw/zinc/09/48/97/170094897.db2.gz UJVZAGWZAMWLAY-NTUHNPAUSA-N 0 0 258.237 1.737 40 30 CDEBRN C=CCOCCN1C(=O)[C@@H]2CC(Cl)=CC[C@@H]2C1=O ZINC000006303740 170189521 /nfs/dbraw/zinc/18/95/21/170189521.db2.gz UPGPDPMHQNSWIX-WDEREUQCSA-N 0 0 269.728 1.707 40 30 CDEBRN C=C(C)CN1CCN(C(=O)c2ccnn2C(C)C)CC1 ZINC000072398275 176396397 /nfs/dbraw/zinc/39/63/97/176396397.db2.gz QTGBWVPOUDESKM-UHFFFAOYSA-N 0 0 276.384 1.798 40 30 CDEBRN COC[C@@H](O)CNc1ccc(C#N)cc1C(F)(F)F ZINC000078839255 177397008 /nfs/dbraw/zinc/39/70/08/177397008.db2.gz PKUDDNLBKRVUPS-VIFPVBQESA-N 0 0 274.242 1.996 40 30 CDEBRN N#C[C@@H](NC(=O)C[C@H]1CCOC1)c1ccc(F)cc1 ZINC000330863156 264056346 /nfs/dbraw/zinc/05/63/46/264056346.db2.gz TWFVSASQMSDWNB-ZWNOBZJWSA-N 0 0 262.284 1.933 40 30 CDEBRN CC(C)(C)c1nn2cnnc2n(/N=C/c2ccco2)c1=O ZINC000004279671 277278237 /nfs/dbraw/zinc/27/82/37/277278237.db2.gz HJDUFCVFAJSGKY-VIZOYTHASA-N 0 0 286.295 1.059 40 30 CDEBRN COc1ccc(C2CC(=O)C(=C3NCCN3)C(=O)C2)cc1 ZINC000020674339 277407839 /nfs/dbraw/zinc/40/78/39/277407839.db2.gz NAQHSJVWAUWSPU-UHFFFAOYSA-N 0 0 286.331 1.115 40 30 CDEBRN C=CCNC(=O)CSc1nnc(-c2cccs2)n1C ZINC000004160945 526578225 /nfs/dbraw/zinc/57/82/25/526578225.db2.gz GZEALLABJLYUCY-UHFFFAOYSA-N 0 0 294.405 1.938 40 30 CDEBRN NC(=S)N/N=C/c1ccc(O)c(Br)c1 ZINC000103658792 230393251 /nfs/dbraw/zinc/39/32/51/230393251.db2.gz BMLSIIGZPARWSS-NYYWCZLTSA-N 0 0 274.143 1.322 40 30 CDEBRN C=CCO[C@@H]1CN(C(=O)c2ccccn2)[C@@H]2CCCO[C@H]12 ZINC000096042365 185070942 /nfs/dbraw/zinc/07/09/42/185070942.db2.gz HNZJBNUMEMOCSQ-KFWWJZLASA-N 0 0 288.347 1.656 40 30 CDEBRN CCCNc1nn(-c2ccc(OC)cc2)nc1C#N ZINC000256047362 350907814 /nfs/dbraw/zinc/90/78/14/350907814.db2.gz MCBBHEJSSWIHER-UHFFFAOYSA-N 0 0 257.297 1.969 40 30 CDEBRN CCCOC[C@@](C#N)(c1ccccc1)N(C)C(N)=O ZINC000001595672 355941098 /nfs/dbraw/zinc/94/10/98/355941098.db2.gz DDHDSSSTUSRBNL-AWEZNQCLSA-N 0 0 261.325 1.843 40 30 CDEBRN CCCCCCCCn1nnnc1-c1nnn(C)n1 ZINC000001742159 355950650 /nfs/dbraw/zinc/95/06/50/355950650.db2.gz IDOBKTQZQYKGGT-UHFFFAOYSA-N 0 0 264.337 1.224 40 30 CDEBRN CCC/C=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000004683664 356040754 /nfs/dbraw/zinc/04/07/54/356040754.db2.gz ROARPADMJCBOFF-LCYFTJDESA-N 0 0 283.353 1.709 40 30 CDEBRN C=CCNC(=O)CN1c2cc(C)ccc2OCC1=O ZINC000035314900 356068615 /nfs/dbraw/zinc/06/86/15/356068615.db2.gz OSDHRJONSMSKAN-UHFFFAOYSA-N 0 0 260.293 1.023 40 30 CDEBRN N#Cc1ccccc1Cn1cc([C@@H]2OCCS2)nn1 ZINC000216750071 356427011 /nfs/dbraw/zinc/42/70/11/356427011.db2.gz QXUYRXARHLFEOP-CYBMUJFWSA-N 0 0 272.333 1.960 40 30 CDEBRN O=C1CN(/N=C\c2ccc(-c3ccc(F)cc3)o2)C(=O)N1 ZINC000017109586 356453893 /nfs/dbraw/zinc/45/38/93/356453893.db2.gz HPRIXHPEHLVITL-APSNUPSMSA-N 0 0 287.250 1.971 40 30 CDEBRN Oc1cccc(/C=N/N=C\c2cccc(O)c2O)c1O ZINC000017122120 356454810 /nfs/dbraw/zinc/45/48/10/356454810.db2.gz LRQXLWBMGFQQHO-BSHIDLADSA-N 0 0 272.260 1.962 40 30 CDEBRN CC1=NNC(=O)C1=NOC(=O)Nc1ccc(Cl)cc1 ZINC000016161072 356432997 /nfs/dbraw/zinc/43/29/97/356432997.db2.gz AUIAXNJXWQQVMI-UHFFFAOYSA-N 0 0 280.671 1.750 40 30 CDEBRN CC(C)(C)C(=O)NC(=S)N/C(=N/O)c1ccccc1 ZINC000016322697 356437236 /nfs/dbraw/zinc/43/72/36/356437236.db2.gz LQRDGTWLXVXTKN-UHFFFAOYSA-N 0 0 279.365 1.859 40 30 CDEBRN C/C(=N\O)C(C)(C)NS(=O)(=O)c1ccccc1 ZINC000019681019 356494989 /nfs/dbraw/zinc/49/49/89/356494989.db2.gz WHMZWMBBOGHEDG-FMIVXFBMSA-N 0 0 256.327 1.594 40 30 CDEBRN N#C[C@@H](NCC1(O)CCCCC1)[C@H](O)c1ccccc1 ZINC000031760402 356769124 /nfs/dbraw/zinc/76/91/24/356769124.db2.gz HQIWYIIVNUKTEZ-HUUCEWRRSA-N 0 0 274.364 1.897 40 30 CDEBRN C=CCOC(=O)c1nn(-c2cccc(OC)c2)nc1C ZINC000073635689 356937787 /nfs/dbraw/zinc/93/77/87/356937787.db2.gz KOMLGPIGSDFOPR-UHFFFAOYSA-N 0 0 273.292 1.927 40 30 CDEBRN C#Cc1cccc(NC(=O)CNC(=O)NC2CC2)c1 ZINC000048646961 356999175 /nfs/dbraw/zinc/99/91/75/356999175.db2.gz OMJICZWLJGWWRD-UHFFFAOYSA-N 0 0 257.293 1.068 40 30 CDEBRN Nc1nc[nH]c(=O)c1N=Cc1ccc([N+](=O)[O-])cc1 ZINC000017380242 357702090 /nfs/dbraw/zinc/70/20/90/357702090.db2.gz IETRZNYLKRCGQO-ACAGNQJTSA-N 0 0 259.225 1.011 40 30 CDEBRN COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccc1 ZINC000000286095 361662375 /nfs/dbraw/zinc/66/23/75/361662375.db2.gz UMDBSSUUUDOLBM-CYBMUJFWSA-N 0 0 289.287 1.144 40 30 CDEBRN O=C1CN(/N=C\C=C\C=C\c2ccc([N+](=O)[O-])o2)C(=O)N1 ZINC000226823333 364191990 /nfs/dbraw/zinc/19/19/90/364191990.db2.gz HDTUGSTXHSAQIT-AKLBAWLESA-N 0 0 290.235 1.295 40 30 CDEBRN C=CCOc1cccc(N2C[C@H](C(=O)OC)CC2=O)c1 ZINC000216873857 189706901 /nfs/dbraw/zinc/70/69/01/189706901.db2.gz FYVAWLJPEKJHJM-LLVKDONJSA-N 0 0 275.304 1.777 40 30 CDEBRN N#C[C@@]1(N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218033700 375780948 /nfs/dbraw/zinc/78/09/48/375780948.db2.gz KOBXVIGDKABEQS-HRCADAONSA-N 0 0 298.367 1.847 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217984795 375771218 /nfs/dbraw/zinc/77/12/18/375771218.db2.gz XBTYTQXTKBBZLR-TZMCWYRMSA-N 0 0 293.344 1.614 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218380666 375820725 /nfs/dbraw/zinc/82/07/25/375820725.db2.gz BZERMNYEBIPVMC-DCAQKATOSA-N 0 0 270.741 1.071 40 30 CDEBRN Cc1[nH][nH]c(=O)c1[C@H](c1ccncc1)C(C#N)C#N ZINC000000048736 169517139 /nfs/dbraw/zinc/51/71/39/169517139.db2.gz BBQWABYEYZJCQD-GFCCVEGCSA-N 0 0 253.265 1.614 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@@]1(C#N)COC ZINC000225632999 256700268 /nfs/dbraw/zinc/70/02/68/256700268.db2.gz MIIJULDGEAZMMF-MGPQQGTHSA-N 0 0 279.361 1.743 40 30 CDEBRN CC(C)NC(=O)c1sc2nc(N)c(C#N)cc2c1N ZINC000020000475 393141688 /nfs/dbraw/zinc/14/16/88/393141688.db2.gz ZGKNBAFAANAVOJ-UHFFFAOYSA-N 0 0 275.337 1.471 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)CO ZINC000225635889 393197235 /nfs/dbraw/zinc/19/72/35/393197235.db2.gz OUNXBPCSWYILCM-MGPQQGTHSA-N 0 0 295.360 1.098 40 30 CDEBRN COc1ccc(C2=C(C(C)=O)[C@@H](C)NC(=S)N2)cc1 ZINC000082086912 286297321 /nfs/dbraw/zinc/29/73/21/286297321.db2.gz JQBJRCVOKIAUAD-MRVPVSSYSA-N 0 0 276.361 1.862 40 30 CDEBRN O=C1c2ccccc2C(=O)N1/N=C/c1cccnc1 ZINC000003157440 169862400 /nfs/dbraw/zinc/86/24/00/169862400.db2.gz DJBJRFNNAJDTEC-CXUHLZMHSA-N 0 0 251.245 1.712 40 30 CDEBRN C=CCOCCOCCOCCOCCOCC=C ZINC000004831020 170025728 /nfs/dbraw/zinc/02/57/28/170025728.db2.gz LOTZOIWSPWSBCZ-UHFFFAOYSA-N 0 0 274.357 1.441 40 30 CDEBRN CC(=O)ON(CC(=O)OCc1ccccc1)C(C)=O ZINC000005430528 170098736 /nfs/dbraw/zinc/09/87/36/170098736.db2.gz XAPRLDCLWYKMNJ-UHFFFAOYSA-N 0 0 265.265 1.056 40 30 CDEBRN COC(=O)N=C(NC(=O)OC)c1cccc([N+](=O)[O-])c1 ZINC000005719893 170132738 /nfs/dbraw/zinc/13/27/38/170132738.db2.gz HJLDOHGIUPPFNA-UHFFFAOYSA-N 0 0 281.224 1.464 40 30 CDEBRN COc1ccc(/C(C)=N/NC(=S)N(C)C)c(O)c1 ZINC000005842530 170145699 /nfs/dbraw/zinc/14/56/99/170145699.db2.gz CLWNQWBHUWAQFA-MDWZMJQESA-N 0 0 267.354 1.561 40 30 CDEBRN CCNC(=S)N/N=C/c1cccc(OCC)c1O ZINC000005979475 170165345 /nfs/dbraw/zinc/16/53/45/170165345.db2.gz DUXHGUMAPVAOMY-RIYZIHGNSA-N 0 0 267.354 1.609 40 30 CDEBRN COc1cc(OC)c(/C=N/N2CCOCC2)c(OC)c1 ZINC000006684021 170226518 /nfs/dbraw/zinc/22/65/18/170226518.db2.gz FMKHHRKGOTVEBX-XNTDXEJSSA-N 0 0 280.324 1.379 40 30 CDEBRN Cc1nc(NCCCO)c(C#N)c(C)c1[N+](=O)[O-] ZINC000019854734 170897941 /nfs/dbraw/zinc/89/79/41/170897941.db2.gz IYVSWZLRIUYHEJ-UHFFFAOYSA-N 0 0 250.258 1.273 40 30 CDEBRN CCCc1nc(NC(=N)N)sc1C(=O)OCC ZINC000020374506 171170518 /nfs/dbraw/zinc/17/05/18/171170518.db2.gz HHMWHIVIKCCNSL-UHFFFAOYSA-N 0 0 256.331 1.177 40 30 CDEBRN C=CCNC(=O)CN(c1ccc(C)cc1C)S(C)(=O)=O ZINC000022273107 171383538 /nfs/dbraw/zinc/38/35/38/171383538.db2.gz OXTGTTSLQNXQBV-UHFFFAOYSA-N 0 0 296.392 1.372 40 30 CDEBRN Cc1ccc(N(CCC#N)C(=O)[C@H]2COCCO2)cc1C ZINC000079000261 177414020 /nfs/dbraw/zinc/41/40/20/177414020.db2.gz ZOPDZYWLUWTBTG-OAHLLOKOSA-N 0 0 288.347 1.966 40 30 CDEBRN N#C[C@H](NC(=O)C[C@@H]1CCOC1)c1ccc(F)cc1 ZINC000330863153 264056574 /nfs/dbraw/zinc/05/65/74/264056574.db2.gz TWFVSASQMSDWNB-GWCFXTLKSA-N 0 0 262.284 1.933 40 30 CDEBRN O=[N+]([O-])c1ccc(/C=N\[C@H]2CCS(=O)(=O)C2)cc1 ZINC000017784135 304802101 /nfs/dbraw/zinc/80/21/01/304802101.db2.gz WHQLVWQPFCTCLU-BZPKPHBRSA-N 0 0 268.294 1.201 40 30 CDEBRN N#Cc1ccc(CN[C@@H](C(N)=O)c2ccc(F)cc2)o1 ZINC000130831527 323210774 /nfs/dbraw/zinc/21/07/74/323210774.db2.gz ZFGSMISRQXSJHH-CYBMUJFWSA-N 0 0 273.267 1.607 40 30 CDEBRN CCOc1cc(CN=Nc2nncn2N)cc(Cl)c1O ZINC000035189304 326902806 /nfs/dbraw/zinc/90/28/06/326902806.db2.gz WPLGAQPUBWOXNV-RZNTYIFUSA-N 0 0 296.718 1.196 40 30 CDEBRN OC[C@@H](O)[C@@H](O)CN=Nc1cc(Cl)ccc1Cl ZINC000017417494 527585444 /nfs/dbraw/zinc/58/54/44/527585444.db2.gz YKZITUWWSXOTOH-WZOWVXORSA-N 0 0 279.123 1.105 40 30 CDEBRN C#CCn1c(C)c(/C=N/NC(N)=S)c2ccccc21 ZINC000006043925 342492701 /nfs/dbraw/zinc/49/27/01/342492701.db2.gz KDPYHLWAHAOIFD-CXUHLZMHSA-N 0 0 270.361 1.750 40 30 CDEBRN CC(=O)c1ccc(C(=O)N2CCOC[C@H]2C#N)cc1 ZINC000081739806 362212483 /nfs/dbraw/zinc/21/24/83/362212483.db2.gz KQCNSJDWHMTQTA-CYBMUJFWSA-N 0 0 258.277 1.254 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@]1(O)CO ZINC000108225675 186208482 /nfs/dbraw/zinc/20/84/82/186208482.db2.gz MMMVWBXLRFTTSV-BTQDYEIMSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN CN1CCN(CC(=O)Nc2cc(Cl)ccc2C#N)CC1 ZINC000023249125 358467548 /nfs/dbraw/zinc/46/75/48/358467548.db2.gz OLDBOQOQQMVPDS-UHFFFAOYSA-N 0 0 292.770 1.398 40 30 CDEBRN N#CCC[C@@](C#N)(c1cccnc1)N1CCOCC1 ZINC000031720689 303154601 /nfs/dbraw/zinc/15/46/01/303154601.db2.gz URBHBAWXICYFLM-CQSZACIVSA-N 0 0 256.309 1.436 40 30 CDEBRN C=CCn1c2ncn(C[C@H](O)CC)c(=O)c2sc1=S ZINC000156294967 188254061 /nfs/dbraw/zinc/25/40/61/188254061.db2.gz SKJKOUANKQALEJ-MRVPVSSYSA-N 0 0 297.405 1.946 40 30 CDEBRN CO[C@@]1(C)C[C@@H](NS(=O)(=O)CCCCC#N)C1(C)C ZINC000074975631 366120911 /nfs/dbraw/zinc/12/09/11/366120911.db2.gz ORIYUBOPAPVMED-YPMHNXCESA-N 0 0 288.413 1.803 40 30 CDEBRN COC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@@]1(C)C#N ZINC000003846704 356010720 /nfs/dbraw/zinc/01/07/20/356010720.db2.gz MJWXFVHRRPFWRM-BJJXKVORSA-N 0 0 286.331 1.704 40 30 CDEBRN Cc1cc(N2CCOCC2)nc(SC[C@@H]2CO2)n1 ZINC000006189372 356069603 /nfs/dbraw/zinc/06/96/03/356069603.db2.gz QOFUIPJIGYDGSV-JTQLQIEISA-N 0 0 267.354 1.113 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000408732277 356145325 /nfs/dbraw/zinc/14/53/25/356145325.db2.gz TVJXSJMMGXGRFY-NSHDSACASA-N 0 0 289.251 1.122 40 30 CDEBRN CCOC(=O)c1[nH]c2ccccc2c1/C=N\NC(N)=S ZINC000017146630 356455818 /nfs/dbraw/zinc/45/58/18/356455818.db2.gz XDJTXEWKKUKZGW-CHHVJCJISA-N 0 0 290.348 1.512 40 30 CDEBRN CC(=O)C(=C([O-])c1ccc(C)cc1)C1=[NH+]CCCN1 ZINC000000096788 358036554 /nfs/dbraw/zinc/03/65/54/358036554.db2.gz BKIKPWFIESIGNY-UHFFFAOYSA-N 0 0 258.321 1.561 40 30 CDEBRN N#Cc1cccc(Cn2cc(C3OCCO3)nn2)c1 ZINC000216748574 358960941 /nfs/dbraw/zinc/96/09/41/358960941.db2.gz NEXWSTVEIQEDDQ-UHFFFAOYSA-N 0 0 256.265 1.243 40 30 CDEBRN Cc1cc(=O)[nH]c(NN=Cc2cccc([N+](=O)[O-])c2)n1 ZINC000031667453 359641053 /nfs/dbraw/zinc/64/10/53/359641053.db2.gz DNVNCOMWYRMDOB-QPEQYQDCSA-N 0 0 273.252 1.433 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 ZINC000005208639 360783845 /nfs/dbraw/zinc/78/38/45/360783845.db2.gz PYINVOHSOZSEPB-XMTCBAAKSA-N 0 0 282.336 1.194 40 30 CDEBRN N#C[C@]1(C=O)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217995620 189713161 /nfs/dbraw/zinc/71/31/61/189713161.db2.gz ZTPHTUZRSYJSKG-MNOVXSKESA-N 0 0 269.709 1.595 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)C1(C#N)C#N ZINC000218317150 365462571 /nfs/dbraw/zinc/46/25/71/365462571.db2.gz DMSOOTCJXPLFTR-WDEREUQCSA-N 0 0 280.736 1.884 40 30 CDEBRN CN1CCC[C@@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1 ZINC000332223226 375015886 /nfs/dbraw/zinc/01/58/86/375015886.db2.gz YYVBIMUKRNSYSD-CYBMUJFWSA-N 0 0 296.334 1.172 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)c1ccc[nH]1 ZINC000253377546 189987211 /nfs/dbraw/zinc/98/72/11/189987211.db2.gz XKYGKYZMSZRJBJ-CFVMTHIKSA-N 0 0 290.363 1.837 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)CO ZINC000225655169 375177205 /nfs/dbraw/zinc/17/72/05/375177205.db2.gz JAZLKHTXAGDMCJ-RWMBFGLXSA-N 0 0 283.324 1.228 40 30 CDEBRN COC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217986827 375771033 /nfs/dbraw/zinc/77/10/33/375771033.db2.gz WOLQNBZCYSJKOI-CHWSQXEVSA-N 0 0 265.334 1.697 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)C1(C#N)C#N ZINC000218019521 375777616 /nfs/dbraw/zinc/77/76/16/375777616.db2.gz JQGUAXFDHNVIBF-NEPJUHHUSA-N 0 0 260.318 1.621 40 30 CDEBRN C=CCN(CC=C)C(=O)c1ccc2c(c1)nnn2C ZINC000103747085 256801046 /nfs/dbraw/zinc/80/10/46/256801046.db2.gz UMRXBOVTLKSVHV-UHFFFAOYSA-N 0 0 256.309 1.783 40 30 CDEBRN Cc1noc(C)c1/C=N/NS(=O)(=O)c1ccc(C)cc1 ZINC000001557333 169713621 /nfs/dbraw/zinc/71/36/21/169713621.db2.gz NYCAAIJLTNDKJL-RIYZIHGNSA-N 0 0 293.348 1.912 40 30 CDEBRN O/N=C1/[C@H](N2CCN(c3ccccn3)CC2)[C@@H]2CC[C@H]1C2 ZINC000005949389 391066069 /nfs/dbraw/zinc/06/60/69/391066069.db2.gz RWJDQRPOUUEVIP-WMYUDYKJSA-N 0 0 286.379 1.832 40 30 CDEBRN C=CCN1CCN(Cc2nnnn2C2CCCC2)CC1 ZINC000020121726 391347500 /nfs/dbraw/zinc/34/75/00/391347500.db2.gz XFLICCZPJQDVHP-UHFFFAOYSA-N 0 0 276.388 1.092 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1ccc2c(c1)OCO2 ZINC000242750356 391944944 /nfs/dbraw/zinc/94/49/44/391944944.db2.gz ZNGLPYVIUIMOSE-XXILOJSOSA-N 0 0 265.290 1.065 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1cccc(Cl)c1 ZINC000225664545 393197303 /nfs/dbraw/zinc/19/73/03/393197303.db2.gz VVACXPSTSWILHC-HBNTYKKESA-N 0 0 258.726 1.666 40 30 CDEBRN O=C[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@H]2OC(=O)C[C@@H]21 ZINC000004978236 170048021 /nfs/dbraw/zinc/04/80/21/170048021.db2.gz NDHMOBCVFGMXRK-YVECIDJPSA-N 0 0 274.272 1.363 40 30 in-vitro CDEBRN C=CCNC(=O)C[C@@H]1CCN(C(=O)C2CC2)C[C@@H]1CC ZINC000005413867 170096000 /nfs/dbraw/zinc/09/60/00/170096000.db2.gz ZKDRUKOTTLPNGF-JSGCOSHPSA-N 0 0 278.396 1.963 40 30 biogenic,in-vitro CDEBRN CCOC(=O)C(C)=NNc1ccc(OC)c(NC=O)c1 ZINC000022059151 171351717 /nfs/dbraw/zinc/35/17/17/171351717.db2.gz FCTPJLPLVYPRIA-OQLLNIDSSA-N 0 0 279.296 1.614 40 30 in-vitro CDEBRN CCO[C@@H]1C[C@@](O)(CNc2ccc(C#N)nc2)C1(C)C ZINC000225592883 266296128 /nfs/dbraw/zinc/29/61/28/266296128.db2.gz DSZIMNDYABIVAC-UKRRQHHQSA-N 0 0 275.352 1.931 40 30 CDEBRN N#Cc1ccccc1N=Nc1nc(N)c(C(N)=O)[nH]1 ZINC000104203405 279536264 /nfs/dbraw/zinc/53/62/64/279536264.db2.gz TUWOACDTKGRNBQ-ISLYRVAYSA-N 0 0 255.241 1.378 40 30 CDEBRN CN(C)/C=N/n1cnc2sc3c(c2c1=O)CCC3 ZINC000004158709 281898239 /nfs/dbraw/zinc/89/82/39/281898239.db2.gz GUOQZAXVPUPQNF-VGOFMYFVSA-N 0 0 262.338 1.300 40 30 CDEBRN N#Cc1cc(N)c(N2CCOCC2)n1C1CCCC1 ZINC000225868535 294886362 /nfs/dbraw/zinc/88/63/62/294886362.db2.gz MNDUNSJPMNCBIW-UHFFFAOYSA-N 0 0 260.341 1.894 40 30 CDEBRN N#C[C@]12CC3(C[C@H]1CCC1(C2)OCCO1)OCCO3 ZINC000008655538 303174006 /nfs/dbraw/zinc/17/40/06/303174006.db2.gz GXEJPZLKSIVTHI-NEPJUHHUSA-N 0 0 265.309 1.576 40 30 CDEBRN CC(=O)c1ccc(C#N)cc1N1CCS(=O)(=O)[C@@H](C)C1 ZINC000160740789 329528439 /nfs/dbraw/zinc/52/84/39/329528439.db2.gz MEWNKLCNWIUKKZ-JTQLQIEISA-N 0 0 292.360 1.384 40 30 CDEBRN CC[C@H](C#N)C(=O)N[C@@H](C(=O)OC)c1ccccc1 ZINC000050512635 523747946 /nfs/dbraw/zinc/74/79/46/523747946.db2.gz PMWZUKNDQCFLLZ-ZYHUDNBSSA-N 0 0 260.293 1.567 40 30 CDEBRN C=CCOC(=O)OCCOCCOC(=O)OCC=C ZINC000003875950 526684508 /nfs/dbraw/zinc/68/45/08/526684508.db2.gz JHQVCQDWGSXTFE-UHFFFAOYSA-N 0 0 274.269 1.681 40 30 CDEBRN C=CCn1nc2n(c1=O)C(=O)N(c1cccc(Cl)c1)C2 ZINC001547200898 967460027 /nfs/dbraw/zinc/46/00/27/967460027.db2.gz AMAMZRDVIQSGGO-UHFFFAOYSA-N 0 0 290.710 1.873 40 30 CDEBRN CO[C@H]1CSC2(CN(C(=O)c3cccc(C#N)c3)C2)C1 ZINC000575405324 342451902 /nfs/dbraw/zinc/45/19/02/342451902.db2.gz YQMAZHWANWWAEB-CYBMUJFWSA-N 0 0 288.372 1.905 40 30 CDEBRN COC(=O)[C@H](c1cccc(C#N)c1)N(C)Cc1ncnn1C ZINC000083216707 178357335 /nfs/dbraw/zinc/35/73/35/178357335.db2.gz AOHPCUMESMNYTN-AWEZNQCLSA-N 0 0 299.334 1.033 40 30 CDEBRN Cc1ccccc1NC(=O)CSc1ncc(C#N)c(N)n1 ZINC000000420552 361907505 /nfs/dbraw/zinc/90/75/05/361907505.db2.gz BTDQCLOPHXEXNF-UHFFFAOYSA-N 0 0 299.359 1.970 40 30 CDEBRN Cn1cc([C@]2(C)CN(c3ccc(C#N)nc3)CCO2)cn1 ZINC000153300357 136394813 /nfs/dbraw/zinc/39/48/13/136394813.db2.gz HQOHATXOKMOJDB-HNNXBMFYSA-N 0 0 283.335 1.439 40 30 CDEBRN COC1=CC(C(=S)N2CCOCC2)=CCC1=O ZINC000013130784 362291831 /nfs/dbraw/zinc/29/18/31/362291831.db2.gz DZDVGPJAKUGUBN-FMIVXFBMSA-N 0 0 253.323 1.129 40 30 in-vitro CDEBRN CC(C)(C)C(=O)C(O)=CC(=O)C(=O)Nc1ccccn1 ZINC000104829305 186025585 /nfs/dbraw/zinc/02/55/85/186025585.db2.gz ZLVMICVEMUEWBH-NTMALXAHSA-N 0 0 276.292 1.646 40 30 CDEBRN COc1ccc(-n2nc(C#N)c(N3CCCC3)n2)cc1 ZINC000256047450 350907776 /nfs/dbraw/zinc/90/77/76/350907776.db2.gz MNCUOPPKGJOXTH-UHFFFAOYSA-N 0 0 269.308 1.748 40 30 CDEBRN CCN(CC)c1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000256046985 350908170 /nfs/dbraw/zinc/90/81/70/350908170.db2.gz JLRDWTOOWSQTGP-UHFFFAOYSA-N 0 0 286.295 1.893 40 30 CDEBRN CC(C)COc1ccccc1/C=N\NC(N)=S ZINC000408602486 356021159 /nfs/dbraw/zinc/02/11/59/356021159.db2.gz OQHWEAMDFOFDLY-AUWJEWJLSA-N 0 0 251.355 1.889 40 30 CDEBRN NN=C(c1ccccc1)c1nc(-c2ccccc2)n[nH]c1=O ZINC000017119693 356454928 /nfs/dbraw/zinc/45/49/28/356454928.db2.gz LUJKGVQEJKBERM-UYRXBGFRSA-N 0 0 291.314 1.955 40 30 CDEBRN CC(=O)Nc1ccc(/C=N\NC(N)=S)c(C)c1 ZINC000017146602 356455697 /nfs/dbraw/zinc/45/56/97/356455697.db2.gz LAOKCELXLSPPOL-MLPAPPSSSA-N 0 0 250.327 1.121 40 30 CDEBRN N#CCc1ccc(NN=C2C(=O)N=C(N)N=C2N)cc1 ZINC000017821445 356463263 /nfs/dbraw/zinc/46/32/63/356463263.db2.gz WEUYMGBADGRXDA-VHEBQXMUSA-N 0 0 269.268 1.828 40 30 CDEBRN N#CC1CCN(S(=O)(=O)c2ccc(F)cc2)CC1 ZINC000032115938 356774951 /nfs/dbraw/zinc/77/49/51/356774951.db2.gz GQANTTBITVTNRX-UHFFFAOYSA-N 0 0 268.313 1.750 40 30 CDEBRN CS(=O)(=O)OC[C@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000034289924 356811500 /nfs/dbraw/zinc/81/15/00/356811500.db2.gz XOKVLWYBGMRAFA-ZDUSSCGKSA-N 0 0 269.366 1.485 40 30 CDEBRN CC(C)(C)OC(=O)NC1(COS(C)(=O)=O)CC1 ZINC000098177520 358815898 /nfs/dbraw/zinc/81/58/98/358815898.db2.gz VSSNJHGQISZFGC-UHFFFAOYSA-N 0 0 265.331 1.020 40 30 CDEBRN CNC(=S)NN=CC(C)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000104192041 358951340 /nfs/dbraw/zinc/95/13/40/358951340.db2.gz GCFPKZRGFCISLS-PVRNWPCDSA-N 0 0 294.340 1.462 40 30 CDEBRN Cn1c(=O)cc(N/N=C(/c2ccccc2)C2CC2)n(C)c1=O ZINC000033719739 359740523 /nfs/dbraw/zinc/74/05/23/359740523.db2.gz PPNMBDZPVPLPMY-SDXDJHTJSA-N 0 0 298.346 1.310 40 30 CDEBRN C=CCN1C(=O)/C(=C\c2cccn2CC)C(=O)NC1=S ZINC000408933701 363702414 /nfs/dbraw/zinc/70/24/14/363702414.db2.gz KEXDMWUHYWNQIM-LUAWRHEFSA-N 0 0 289.360 1.321 40 30 CDEBRN COc1ccc([N+](=O)[O-])cc1-c1ccc(C(=O)NO)o1 ZINC000226290084 360458312 /nfs/dbraw/zinc/45/83/12/360458312.db2.gz ZMMURPXXUWZLBK-UHFFFAOYSA-N 0 0 278.220 1.982 40 30 CDEBRN CC(C)Cc1c(N)cc(C#N)n1CC(=O)NC(C)C ZINC000225857504 360576889 /nfs/dbraw/zinc/57/68/89/360576889.db2.gz IJLMBCGZMRDQFZ-UHFFFAOYSA-N 0 0 262.357 1.665 40 30 CDEBRN CC(C)Cc1c(N)cc(C#N)n1CC(=O)N1CCCC1 ZINC000225857750 360577702 /nfs/dbraw/zinc/57/77/02/360577702.db2.gz WVYHNIZPPLTJNM-UHFFFAOYSA-N 0 0 274.368 1.763 40 30 CDEBRN NC(=O)COc1c(Cl)cc(/C=N/O)cc1Cl ZINC000409226979 363973451 /nfs/dbraw/zinc/97/34/51/363973451.db2.gz WVBSJLQKVKNSTG-QLKAYGNNSA-N 0 0 263.080 1.666 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@H]1C=O ZINC000218090811 367261019 /nfs/dbraw/zinc/26/10/19/367261019.db2.gz CWCPONGNOLOZNW-FRRDWIJNSA-N 0 0 268.334 1.411 40 30 CDEBRN C[C@@](O)(CNC(=O)c1ccc(C#N)cc1)c1ccco1 ZINC000075156157 367928921 /nfs/dbraw/zinc/92/89/21/367928921.db2.gz QDVJHFBYFFQNFW-OAHLLOKOSA-N 0 0 270.288 1.789 40 30 CDEBRN Cc1nnc(CNC(=O)Nc2cccc(C#N)c2)[nH]1 ZINC000079358790 374796388 /nfs/dbraw/zinc/79/63/88/374796388.db2.gz GPVHNQGAAYPMSQ-UHFFFAOYSA-N 0 0 256.269 1.307 40 30 CDEBRN Cn1c(C#N)cc(N)c1N1CC[NH+](Cc2ccccc2)CC1 ZINC000225871743 375223726 /nfs/dbraw/zinc/22/37/26/375223726.db2.gz WGNQXYSMOCLVTO-UHFFFAOYSA-N 0 0 295.390 1.801 40 30 CDEBRN N#Cc1ccccc1Cn1cc(C2OCCO2)nn1 ZINC000216748504 375465016 /nfs/dbraw/zinc/46/50/16/375465016.db2.gz LYXDVFJJOCMSMR-UHFFFAOYSA-N 0 0 256.265 1.243 40 30 CDEBRN C#CCNC(=O)[C@@H]1CCCN(c2cc(C)nc(C)n2)C1 ZINC000072389403 377138908 /nfs/dbraw/zinc/13/89/08/377138908.db2.gz XAULKZAPESDYHH-CYBMUJFWSA-N 0 0 272.352 1.059 40 30 CDEBRN C=CCO[C@H]1CN(C(=O)c2ccc(C)nc2)[C@@H]2COC[C@H]12 ZINC000096185008 378371209 /nfs/dbraw/zinc/37/12/09/378371209.db2.gz NEMSDKIPTLBUPA-ZNMIVQPWSA-N 0 0 288.347 1.432 40 30 CDEBRN C#CCOc1cccc(C=C2C(=O)N(C)C(=O)N(C)C2=O)c1 ZINC000096193695 256805565 /nfs/dbraw/zinc/80/55/65/256805565.db2.gz WSVQVSXEOHELFU-UHFFFAOYSA-N 0 0 298.298 1.132 40 30 CDEBRN CN(C)C(=O)CSc1nnc(-c2ccc(C#N)cc2)o1 ZINC000001378657 169696757 /nfs/dbraw/zinc/69/67/57/169696757.db2.gz MLQKRCIIPQDXBN-UHFFFAOYSA-N 0 0 288.332 1.789 40 30 CDEBRN O=C1Nc2ccc(Br)cc2/C1=N/n1cnnc1 ZINC000003209389 390146478 /nfs/dbraw/zinc/14/64/78/390146478.db2.gz FUYVDOXVEZAPHU-UHFFFAOYSA-N 0 0 292.096 1.245 40 30 CDEBRN Cc1ccccc1N=NC1C(=O)OC(C)(C)OC1=O ZINC000004293301 390151571 /nfs/dbraw/zinc/15/15/71/390151571.db2.gz JAJKAKSQXQBXFC-UHFFFAOYSA-N 0 0 262.265 1.599 40 30 CDEBRN CC(C)NC(=S)N/N=C1\c2ccccc2N(C)C1=O ZINC000102977116 391487616 /nfs/dbraw/zinc/48/76/16/391487616.db2.gz CFSQAYLDUBQGNM-RVDMUPIBSA-N 0 0 276.365 1.240 40 30 CDEBRN Cc1ccc(C)c([C@@H](O)CN2CCO[C@H](C#N)C2)c1 ZINC000075717582 391670266 /nfs/dbraw/zinc/67/02/66/391670266.db2.gz OOCCZAHUSKGFFI-HIFRSBDPSA-N 0 0 260.337 1.561 40 30 CDEBRN COC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1cccc(F)c1 ZINC000242473352 393145149 /nfs/dbraw/zinc/14/51/49/393145149.db2.gz FGYVMJAPKNTLHT-JHJVBQTASA-N 0 0 283.324 1.492 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O ZINC000242473354 393145270 /nfs/dbraw/zinc/14/52/70/393145270.db2.gz FGYVMJAPKNTLHT-YNEHKIRRSA-N 0 0 283.324 1.492 40 30 CDEBRN CCOC(=O)N1CCN([C@H]2CCC/C2=N/O)CC1 ZINC000100986916 285816977 /nfs/dbraw/zinc/81/69/77/285816977.db2.gz GKZWZULLEAQWRI-KBICQTFXSA-N 0 0 255.318 1.143 40 30 CDEBRN Cn1c(SCC#N)nnc1-c1ccc2c(c1)OCO2 ZINC000004966524 170046550 /nfs/dbraw/zinc/04/65/50/170046550.db2.gz GVISURIWRDNGFW-UHFFFAOYSA-N 0 0 274.305 1.826 40 30 CDEBRN O=S(=O)(N/N=C/c1ccc(O)c(O)c1)c1ccccc1 ZINC000005485307 170104080 /nfs/dbraw/zinc/10/40/80/170104080.db2.gz GIMCGEQAYWVYBN-NTEUORMPSA-N 0 0 292.316 1.410 40 30 CDEBRN C=CC[C@]1([C@@H](C)CCC)C(=O)NC(=S)N(C)C1=O ZINC000005561104 170113909 /nfs/dbraw/zinc/11/39/09/170113909.db2.gz UGYQKRNDEUWFCM-ZANVPECISA-N 0 0 268.382 1.858 40 30 CDEBRN CC(=CC(=O)Nc1cccc([N+](=O)[O-])c1)NNC(N)=S ZINC000005809951 170141923 /nfs/dbraw/zinc/14/19/23/170141923.db2.gz NDXYKGSNOJSODA-AUWJEWJLSA-N 0 0 295.324 1.133 40 30 CDEBRN COCCNC(=S)N/N=C/C=C/c1ccccc1 ZINC000006299775 170189303 /nfs/dbraw/zinc/18/93/03/170189303.db2.gz SZODLTKUHYJTML-MSNJMMSUSA-N 0 0 263.366 1.796 40 30 CDEBRN COc1ccccc1[C@H]1C(C(C)=O)=C(O)C(=O)N1CC#N ZINC000006855316 170249823 /nfs/dbraw/zinc/24/98/23/170249823.db2.gz RGAOVJDASWJYGS-ZDUSSCGKSA-N 0 0 286.287 1.503 40 30 CDEBRN Cc1cc(C)nc(-n2ncc(C#N)c2NC(=O)C(C)C)n1 ZINC000010152823 170398883 /nfs/dbraw/zinc/39/88/83/170398883.db2.gz BCYJQNMWKQXBPB-UHFFFAOYSA-N 0 0 284.323 1.745 40 30 CDEBRN CC1=CC(=O)[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]1(O)CO ZINC000035454909 172206956 /nfs/dbraw/zinc/20/69/56/172206956.db2.gz YMOQABSTCGJNMC-DHMWGJHJSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN CN(C)C=NS(=O)(=O)Cc1noc2ccccc21 ZINC000044699834 175235450 /nfs/dbraw/zinc/23/54/50/175235450.db2.gz IIGSDTSFCPJXKF-XYOKQWHBSA-N 0 0 267.310 1.248 40 30 in-vitro CDEBRN Cc1ccc(S(=O)(=O)N(C)[C@]2(C#N)CCOC2)s1 ZINC000163285016 261310808 /nfs/dbraw/zinc/31/08/08/261310808.db2.gz APOSGNVWRZCDNS-NSHDSACASA-N 0 0 286.378 1.360 40 30 CDEBRN CC(=O)C1=C(C)N(C)C(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000408732101 276934200 /nfs/dbraw/zinc/93/42/00/276934200.db2.gz SAHLVBIKYCBWLW-AWEZNQCLSA-N 0 0 288.303 1.974 40 30 CDEBRN C/C(=N/NC(=S)N1CCC[C@@H](C)C1)c1cccc[n+]1[O-] ZINC000005496960 277731344 /nfs/dbraw/zinc/73/13/44/277731344.db2.gz RKQYEBQBENIIJY-DHVNXZJSSA-N 0 0 292.408 1.650 40 30 CDEBRN CN(C)C(=S)N/N=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C ZINC000016578214 289035125 /nfs/dbraw/zinc/03/51/25/289035125.db2.gz ZJWYZMXPINIIGH-LBCBGVEUSA-N 0 0 267.398 1.804 40 30 CDEBRN NC(=S)N/N=C\c1cc2c3c(c1)CCCN3CCC2 ZINC000033488808 295199837 /nfs/dbraw/zinc/19/98/37/295199837.db2.gz LDVLEKDNPACMEG-SXGWCWSVSA-N 0 0 274.393 1.553 40 30 CDEBRN CCOC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccccc1C ZINC000072467751 327110850 /nfs/dbraw/zinc/11/08/50/327110850.db2.gz FFUXAHMXRIZEQC-CQSZACIVSA-N 0 0 298.346 1.903 40 30 CDEBRN CCOC(=O)[C@H](CS)NC(=O)c1ccccc1 ZINC000068605054 521253678 /nfs/dbraw/zinc/25/36/78/521253678.db2.gz CGFMDRAZIAGORP-JTQLQIEISA-N 0 0 253.323 1.278 40 30 CDEBRN CC(=O)C=C(C)N[C@H](CO)[C@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000004893087 526387632 /nfs/dbraw/zinc/38/76/32/526387632.db2.gz RCMNBNAFSLIBLN-TXKQXAOOSA-N 0 0 294.307 1.072 40 30 CDEBRN CC(=O)C(=NNc1ccc(S(N)(=O)=O)cc1)C(C)=O ZINC000100488102 1174637383 /nfs/dbraw/zinc/63/73/83/1174637383.db2.gz GUNKXQFAGYCLES-GYZZCKOYSA-N 0 0 283.309 1.796 40 30 CDEBRN C#CCOc1ccc(/C=N/NC(=S)NCC)cc1OC ZINC000106372366 342494812 /nfs/dbraw/zinc/49/48/12/342494812.db2.gz GXBRBZZMICLHBS-MHWRWJLKSA-N 0 0 291.376 1.525 40 30 CDEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1CC1CC1 ZINC000096060511 185081424 /nfs/dbraw/zinc/08/14/24/185081424.db2.gz GWDYNIIJZBESCM-CYBMUJFWSA-N 0 0 262.357 1.327 40 30 CDEBRN CCCCc1ccc(C(=O)ON2C(=O)CCC2=O)nc1 ZINC000329788179 362053660 /nfs/dbraw/zinc/05/36/60/362053660.db2.gz WWBPQLGDYZGPCC-UHFFFAOYSA-N 0 0 276.292 1.645 40 30 CDEBRN COCCn1c(C#N)cc(N)c1OCCC(C)(C)OC ZINC000225878417 362114786 /nfs/dbraw/zinc/11/47/86/362114786.db2.gz AGSVLKNHHULCMB-UHFFFAOYSA-N 0 0 281.356 1.782 40 30 CDEBRN CCOC(=O)c1cccc(-n2nc(C)c(C#N)c2N)c1 ZINC000604941592 345459414 /nfs/dbraw/zinc/45/94/14/345459414.db2.gz QTACBZHTJWWUPP-UHFFFAOYSA-N 0 0 270.292 1.811 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(C)c(C(=O)NCCC)c1 ZINC000408601018 356021273 /nfs/dbraw/zinc/02/12/73/356021273.db2.gz DMQXMOSTMKTXIT-UHFFFAOYSA-N 0 0 296.392 1.599 40 30 CDEBRN COc1ccc([C@H]2N=C(NC#N)NC(C)=C2C(C)=O)cc1 ZINC000408729541 356127936 /nfs/dbraw/zinc/12/79/36/356127936.db2.gz CGNYMVUZRXMWSN-CQSZACIVSA-N 0 0 284.319 1.629 40 30 CDEBRN N#Cc1ccc(N2CCC[C@@H]2C(=O)NCc2ccco2)cn1 ZINC000134900254 356455806 /nfs/dbraw/zinc/45/58/06/356455806.db2.gz MJLAYUIKUOSWMH-OAHLLOKOSA-N 0 0 296.330 1.831 40 30 CDEBRN C[C@@H]1CCC2(OCCO2)[C@@]2(C)C[C@@H](O)C(=O)C=C12 ZINC000017193874 356456337 /nfs/dbraw/zinc/45/63/37/356456337.db2.gz DWUNNTIVEWUSSB-WQAKAFBOSA-N 0 0 252.310 1.426 40 30 CDEBRN CCOC(=O)C=C(C)N=NC(CCOC)COC ZINC000017426365 356459948 /nfs/dbraw/zinc/45/99/48/356459948.db2.gz CCYQVKGLWSICAI-FXYWYECCSA-N 0 0 258.318 1.439 40 30 CDEBRN CC#CCSCc1csc(CS(C)(=O)=O)n1 ZINC000166722706 357476359 /nfs/dbraw/zinc/47/63/59/357476359.db2.gz GGVPZSORZPYVLZ-UHFFFAOYSA-N 0 0 275.420 1.944 40 30 CDEBRN SCCN1CN=C(Nc2nc3ccccc3o2)NC1 ZINC000019330921 358055714 /nfs/dbraw/zinc/05/57/14/358055714.db2.gz ZQOTUFKPADLKNP-UHFFFAOYSA-N 0 0 277.353 1.346 40 30 CDEBRN CNC(=S)NN=CC(C)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000104192045 358950834 /nfs/dbraw/zinc/95/08/34/358950834.db2.gz GCFPKZRGFCISLS-FNCQTZNRSA-N 0 0 294.340 1.462 40 30 CDEBRN Cc1cccc(NS(=O)(=O)/N=C/N(C)C)c1C ZINC000223812991 359458857 /nfs/dbraw/zinc/45/88/57/359458857.db2.gz KUCRKDQGOFJWGQ-XYOKQWHBSA-N 0 0 255.343 1.550 40 30 CDEBRN CCNC(=S)N=NCc1ccc(OC)c([N+](=O)[O-])c1 ZINC000033701760 359738593 /nfs/dbraw/zinc/73/85/93/359738593.db2.gz PIUMDLQAYQVQJQ-NTUHNPAUSA-N 0 0 282.325 1.833 40 30 CDEBRN C/N=C1/S/C(=C/c2ccc([N+](=O)[O-])o2)C(=O)N1C ZINC000408929564 363699392 /nfs/dbraw/zinc/69/93/92/363699392.db2.gz KXRVTPXFZKJXGG-WTQQXEBVSA-N 0 0 267.266 1.720 40 30 CDEBRN Cc1ccc(C)c([C@H](O)CN2CCO[C@H](C#N)C2)c1 ZINC000075717581 359974632 /nfs/dbraw/zinc/97/46/32/359974632.db2.gz OOCCZAHUSKGFFI-UKRRQHHQSA-N 0 0 260.337 1.561 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1[C@H](O)C[C@@](C)(O)[C@@H]1CC=C(C)[C@H]12 ZINC000005202226 360783796 /nfs/dbraw/zinc/78/37/96/360783796.db2.gz NKXCPQWCIOWQOE-QTPLKFIXSA-N 0 0 264.321 1.182 40 30 CDEBRN C=CCCC1(CC(C)C)C(=O)NC(=S)NC1=O ZINC000005454720 360787085 /nfs/dbraw/zinc/78/70/85/360787085.db2.gz WMBZXTRMADNTIN-UHFFFAOYSA-N 0 0 254.355 1.516 40 30 CDEBRN O=C(NCC#CCN1CCOCC1)Nc1ccc(F)cc1 ZINC000075164900 367957810 /nfs/dbraw/zinc/95/78/10/367957810.db2.gz QUMINTZDQMIJIJ-UHFFFAOYSA-N 0 0 291.326 1.283 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000225659879 368085494 /nfs/dbraw/zinc/08/54/94/368085494.db2.gz XYLQBQBCBZLWGN-GRYCIOLGSA-N 0 0 267.281 1.045 40 30 CDEBRN Cc1ccnc(N2CCN(c3ccc(N)nc3)CC2)c1C#N ZINC000273396127 373795028 /nfs/dbraw/zinc/79/50/28/373795028.db2.gz VSDZLLJPZDLLMU-UHFFFAOYSA-N 0 0 294.362 1.566 40 30 CDEBRN CC(Nn1cnnc1)=C1C(=O)c2ccccc2C1=O ZINC000028465100 375265500 /nfs/dbraw/zinc/26/55/00/375265500.db2.gz NRXSRFRGVQNJPS-LZYBPNLTSA-N 0 0 254.249 1.668 40 30 CDEBRN CCOC[C@@H](O)COc1ccc(C#N)cc1Cl ZINC000069278855 377933167 /nfs/dbraw/zinc/93/31/67/377933167.db2.gz HTIAJIGUHSIQID-SNVBAGLBSA-N 0 0 255.701 1.988 40 30 CDEBRN CCS(=O)(=O)[C@@H](C)/C(=N/O)c1ccccc1C ZINC000096524535 256731587 /nfs/dbraw/zinc/73/15/87/256731587.db2.gz HHFJZCGEXAKVLO-AGKQBQDBSA-N 0 0 255.339 1.997 40 30 CDEBRN CCOc1ccc(-c2nnn(CC#N)n2)cc1OC ZINC000000414728 390940055 /nfs/dbraw/zinc/94/00/55/390940055.db2.gz NOMSZVPSHVAKBE-UHFFFAOYSA-N 0 0 259.269 1.271 40 30 CDEBRN C=CCN1C[C@@H]2CN(C(=O)NCc3ccccc3)C[C@@H]2C1=O ZINC000096245004 390984309 /nfs/dbraw/zinc/98/43/09/390984309.db2.gz LONMUBWRKPFIKV-CABCVRRESA-N 0 0 299.374 1.472 40 30 CDEBRN C=CCNC(=O)CN(C)S(=O)(=O)c1cc(C)ccc1C ZINC000225929107 130818298 /nfs/dbraw/zinc/81/82/98/130818298.db2.gz NGBBOGQQDQPSCA-UHFFFAOYSA-N 0 0 296.392 1.226 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O ZINC000242464028 393127449 /nfs/dbraw/zinc/12/74/49/393127449.db2.gz DTFSJTGCNVNYAY-YNEHKIRRSA-N 0 0 283.324 1.492 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)C=O ZINC000225656543 393197283 /nfs/dbraw/zinc/19/72/83/393197283.db2.gz YYEXZRYRMIUMTQ-MGPQQGTHSA-N 0 0 277.345 1.604 40 30 CDEBRN COc1cc(/C=N/n2cnnc2)cc2sc(=O)oc21 ZINC000005720195 170132886 /nfs/dbraw/zinc/13/28/86/170132886.db2.gz YVOGWIWMPJQXPO-LNKIKWGQSA-N 0 0 276.277 1.337 40 30 CDEBRN CCCOC[C@](C#N)(c1ccccc1)N(C)C(N)=O ZINC000005785227 170140273 /nfs/dbraw/zinc/14/02/73/170140273.db2.gz DDHDSSSTUSRBNL-CQSZACIVSA-N 0 0 261.325 1.843 40 30 CDEBRN CCOC(=O)[C@](C#N)(Cc1c[nH]c2ccccc12)NC(C)=O ZINC000005831924 170144789 /nfs/dbraw/zinc/14/47/89/170144789.db2.gz SALBKJMLFPXFNF-MRXNPFEDSA-N 0 0 299.330 1.672 40 30 CDEBRN C/C(=N\OCC(=O)OCC#N)c1ccc2c(c1)OCO2 ZINC000007441371 170285365 /nfs/dbraw/zinc/28/53/65/170285365.db2.gz SKXGFMMUGUNQJM-OQLLNIDSSA-N 0 0 276.248 1.223 40 30 CDEBRN N#CCc1ccc(NC(=O)CCN2C(=O)CCC2=O)cc1 ZINC000008127106 170319928 /nfs/dbraw/zinc/31/99/28/170319928.db2.gz MYYGYMDKXYYXDM-UHFFFAOYSA-N 0 0 285.303 1.230 40 30 CDEBRN C=CCn1nnc(NC(=O)c2ccc([N+](=O)[O-])cc2)n1 ZINC000010010766 170395063 /nfs/dbraw/zinc/39/50/63/170395063.db2.gz UQRYGFZIRGJVFD-UHFFFAOYSA-N 0 0 274.240 1.020 40 30 CDEBRN O=S1(=O)CC[C@@H](/N=C/C(Cl)(Cl)Cl)C1 ZINC000028615154 171566594 /nfs/dbraw/zinc/56/65/94/171566594.db2.gz IINBBYWPACPIHQ-POVNWIDQSA-N 0 0 264.561 1.615 40 30 CDEBRN CNC(=S)NCCNc1nc2ccc(C)cc2cc1C#N ZINC000035313086 172122857 /nfs/dbraw/zinc/12/28/57/172122857.db2.gz GMDDMFYBBKBKQF-UHFFFAOYSA-N 0 0 299.403 1.921 40 30 CDEBRN C=C1C[C@H](S(=O)(=O)CC)C[C@@]1(C#N)C(=O)OCC ZINC000096532256 265371982 /nfs/dbraw/zinc/37/19/82/265371982.db2.gz BJYNFUDIBWFNHS-JQWIXIFHSA-N 0 0 271.338 1.213 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@@]2(C)O ZINC000029134496 277811909 /nfs/dbraw/zinc/81/19/09/277811909.db2.gz IRPFOXRBPHCCTG-JISBIHODSA-N 0 0 280.320 1.341 40 30 biogenic,in-vitro CDEBRN Cc1nc(C#N)c(=N)n(CCCO)c1-c1ccccc1 ZINC000001612668 293155777 /nfs/dbraw/zinc/15/57/77/293155777.db2.gz YHHJZWIGFVVRIG-UHFFFAOYSA-N 0 0 268.320 1.592 40 30 CDEBRN CCCc1noc(Cn2c(C)nc(C#N)c2C#N)n1 ZINC000155278964 323212248 /nfs/dbraw/zinc/21/22/48/323212248.db2.gz WVJFZECDBZIYEV-UHFFFAOYSA-N 0 0 256.269 1.319 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)COC ZINC000218425294 333113376 /nfs/dbraw/zinc/11/33/76/333113376.db2.gz PPLHRBSQRBWXEU-MCIONIFRSA-N 0 0 297.351 1.883 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C#N)C=O ZINC000218079361 333126463 /nfs/dbraw/zinc/12/64/63/333126463.db2.gz IAEBYKKIMNFTHD-MCIONIFRSA-N 0 0 293.344 1.305 40 30 CDEBRN COc1cc2c(cc1OC)n(CCC#N)ccc2=O ZINC000062718767 523054887 /nfs/dbraw/zinc/05/48/87/523054887.db2.gz SYDDCQRTLOHYJC-UHFFFAOYSA-N 0 0 258.277 1.932 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CCC(C)=C[C@H](O)[C@@H]12 ZINC000000525595 737852569 /nfs/dbraw/zinc/85/25/69/737852569.db2.gz KNEQPJSDSYNUHP-XDQVBPFNSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1cccnc1 ZINC000096060507 185080033 /nfs/dbraw/zinc/08/00/33/185080033.db2.gz RWPRXKOOTBTXRP-OAHLLOKOSA-N 0 0 299.378 1.512 40 30 CDEBRN CC(=O)Nc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000001714175 362612170 /nfs/dbraw/zinc/61/21/70/362612170.db2.gz JBEGOVIYKGVEBX-AWNIVKPZSA-N 0 0 293.373 1.839 40 30 CDEBRN CCOC(=O)C(=CNn1cnnc1)C(=O)c1ccccc1 ZINC000101663494 185753843 /nfs/dbraw/zinc/75/38/43/185753843.db2.gz OORVTPWKZRKPGK-XYOKQWHBSA-N 0 0 286.291 1.152 40 30 CDEBRN Cc1ccc(C)c(-n2nc(C#N)c(N3CCOCC3)n2)c1 ZINC000256048461 350908723 /nfs/dbraw/zinc/90/87/23/350908723.db2.gz TWLLTARDRKXVKC-UHFFFAOYSA-N 0 0 283.335 1.592 40 30 CDEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(F)cc1)C(C)=O ZINC000222897473 358487601 /nfs/dbraw/zinc/48/76/01/358487601.db2.gz GVFPCJUZFBLWFJ-NSHDSACASA-N 0 0 278.327 1.865 40 30 CDEBRN C[C@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1 ZINC000036240657 356105456 /nfs/dbraw/zinc/10/54/56/356105456.db2.gz JTPAQECQCXIIIR-ZETCQYMHSA-N 0 0 277.349 1.824 40 30 CDEBRN Oc1cccc(/C=N\N=C/c2cccc(O)c2O)c1O ZINC000017122113 356454535 /nfs/dbraw/zinc/45/45/35/356454535.db2.gz LRQXLWBMGFQQHO-DUGOVBPYSA-N 0 0 272.260 1.962 40 30 CDEBRN Cn1c(C(=O)N2CC[C@@H]3O[C@@H]3C2)cc2cc(F)ccc21 ZINC000095097627 366517050 /nfs/dbraw/zinc/51/70/50/366517050.db2.gz OOKDZFQLODGDJD-UONOGXRCSA-N 0 0 274.295 1.931 40 30 CDEBRN Cc1ccc(N(CCC#N)C(=O)[C@@H]2COCCO2)cc1C ZINC000079000254 359239213 /nfs/dbraw/zinc/23/92/13/359239213.db2.gz ZOPDZYWLUWTBTG-HNNXBMFYSA-N 0 0 288.347 1.966 40 30 CDEBRN NC(=S)N/N=C/c1cccn1-c1ccc(O)cc1 ZINC000409022348 363844285 /nfs/dbraw/zinc/84/42/85/363844285.db2.gz LAKVCABIGYUTQZ-RIYZIHGNSA-N 0 0 260.322 1.350 40 30 CDEBRN Fc1cc(/C=N/n2cnnc2)ccc1N1CCCC1 ZINC000409096837 363896179 /nfs/dbraw/zinc/89/61/79/363896179.db2.gz GSSKUOMBCVKECB-CAOOACKPSA-N 0 0 259.288 1.900 40 30 CDEBRN C=CCNC(=S)N/N=C1\c2ccccc2N(C)C1=O ZINC000100260640 364117994 /nfs/dbraw/zinc/11/79/94/364117994.db2.gz QOHDCARYRHEBKC-RVDMUPIBSA-N 0 0 274.349 1.017 40 30 CDEBRN CSc1nc(SCC(=O)C(C)C)nc(N)c1C#N ZINC000000125633 373837391 /nfs/dbraw/zinc/83/73/91/373837391.db2.gz KCMPOZVNBVVDJM-UHFFFAOYSA-N 0 0 282.394 1.970 40 30 CDEBRN COCCOCC(=O)N[C@@H](C#N)c1ccc(F)cc1F ZINC000079048912 374763060 /nfs/dbraw/zinc/76/30/60/374763060.db2.gz LEODYJPMUGOMIT-LBPRGKRZSA-N 0 0 284.262 1.309 40 30 CDEBRN N#Cc1nc(OC2COC2)ccc1Br ZINC000225736128 375194041 /nfs/dbraw/zinc/19/40/41/375194041.db2.gz LMYXOTJWQFZMEQ-UHFFFAOYSA-N 0 0 255.071 1.493 40 30 CDEBRN COCCn1nc(Cc2ccc(F)cc2)c(C#N)c1N ZINC000225837944 375218009 /nfs/dbraw/zinc/21/80/09/375218009.db2.gz CSEYCCCJYWBDPR-UHFFFAOYSA-N 0 0 274.299 1.713 40 30 CDEBRN N#CCNc1ncncc1I ZINC000217591956 375682939 /nfs/dbraw/zinc/68/29/39/375682939.db2.gz IQCXMOTUOGMWNZ-UHFFFAOYSA-N 0 0 260.038 1.017 40 30 CDEBRN COC1=C(OC)C(=O)C2=C(C1=O)[C@@H]1CC[C@H]2C=C1C ZINC000101047626 284755184 /nfs/dbraw/zinc/75/51/84/284755184.db2.gz NOSPCDMMZMGGNT-DTWKUNHWSA-N 0 0 260.289 1.925 40 30 CDEBRN N=C(N)Nc1nc(-c2cccc([N+](=O)[O-])c2)cs1 ZINC000020457258 390232675 /nfs/dbraw/zinc/23/26/75/390232675.db2.gz AAYTYDUUQQDZBH-UHFFFAOYSA-N 0 0 263.282 1.623 40 30 CDEBRN CCS(=O)(=O)C/C(=N/[O-])c1cccc([N+](=O)[O-])c1 ZINC000096524458 390538903 /nfs/dbraw/zinc/53/89/03/390538903.db2.gz RRSDYSOHGLMLAV-KHPPLWFESA-N 0 0 272.282 1.208 40 30 CDEBRN Cc1cc(C(=O)NCCn2ncnn2)c(C)n1C(C)C ZINC000330429594 391422764 /nfs/dbraw/zinc/42/27/64/391422764.db2.gz MCLMYELMBOVYER-UHFFFAOYSA-N 0 0 276.344 1.677 40 30 CDEBRN C=CCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(C)=O ZINC000222971232 130791822 /nfs/dbraw/zinc/79/18/22/130791822.db2.gz FMXBMOZFFJYJOL-LBPRGKRZSA-N 0 0 290.363 1.734 40 30 CDEBRN C=CCN(c1ccc(N)cc1C#N)S(=O)(=O)CC ZINC000223702308 130795922 /nfs/dbraw/zinc/79/59/22/130795922.db2.gz SKEHRQOXKZUWIG-UHFFFAOYSA-N 0 0 265.338 1.483 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)C=O ZINC000225656592 393197773 /nfs/dbraw/zinc/19/77/73/393197773.db2.gz YYEXZRYRMIUMTQ-BFHYXJOUSA-N 0 0 277.345 1.604 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@]1(C)O[C@@]13CC[C@@](C)(O)[C@H]23 ZINC000199757512 398068516 /nfs/dbraw/zinc/06/85/16/398068516.db2.gz IFWNFKWDSMXFLK-NCWRXGJMSA-N 0 0 264.321 1.567 40 30 CDEBRN C=CCNC(=O)[C@H]1CCCN(c2nc(C)cc(C)n2)C1 ZINC000004967770 170046413 /nfs/dbraw/zinc/04/64/13/170046413.db2.gz ZLADYOQQMFYPBN-ZDUSSCGKSA-N 0 0 274.368 1.612 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2/CN3CCC2CC3)cc1 ZINC000004984216 170048902 /nfs/dbraw/zinc/04/89/02/170048902.db2.gz YSGBTYHIKAHZEX-PFONDFGASA-N 0 0 293.392 1.355 40 30 CDEBRN C/C(=N\N)C(=O)S(=O)(=O)c1c(C)cc(C)cc1C ZINC000005052028 170061936 /nfs/dbraw/zinc/06/19/36/170061936.db2.gz JUKXSUOXOMSBNB-GXDHUFHOSA-N 0 0 268.338 1.247 40 30 CDEBRN C/C(=N/NC(=S)N1CCCC1)c1cccc[n+]1[O-] ZINC000005496049 170104350 /nfs/dbraw/zinc/10/43/50/170104350.db2.gz AVLVFLFNIUFNDR-RAXLEYEMSA-N 0 0 264.354 1.014 40 30 CDEBRN NC(=S)N/N=C\c1cc(=O)c2cc(Cl)ccc2o1 ZINC000005707285 170131754 /nfs/dbraw/zinc/13/17/54/170131754.db2.gz RWHXZJFQZSVYJL-RZNTYIFUSA-N 0 0 281.724 1.614 40 30 CDEBRN Nn1cnnc1N=NCc1c(F)cccc1Cl ZINC000005749293 170136528 /nfs/dbraw/zinc/13/65/28/170136528.db2.gz GUCGJSABRATJNI-YIXHJXPBSA-N 0 0 254.656 1.230 40 30 CDEBRN COc1cc(/C=N/O)cc(Cl)c1OCC(N)=O ZINC000006180856 170181257 /nfs/dbraw/zinc/18/12/57/170181257.db2.gz WEXJNWFYRXDQML-YIXHJXPBSA-N 0 0 258.661 1.021 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccccc1 ZINC000006855350 170249810 /nfs/dbraw/zinc/24/98/10/170249810.db2.gz UEYCPMVOJGAVRP-GFCCVEGCSA-N 0 0 256.261 1.495 40 30 CDEBRN NN=C(c1ccccc1)c1nc(-c2ccccc2)n[nH]c1=O ZINC000017119691 170725565 /nfs/dbraw/zinc/72/55/65/170725565.db2.gz LUJKGVQEJKBERM-CPNJWEJPSA-N 0 0 291.314 1.955 40 30 CDEBRN CC(C)C[C@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168783 279193123 /nfs/dbraw/zinc/19/31/23/279193123.db2.gz MRDHSEHRNNHARP-RDJZCZTQSA-N 0 0 289.375 1.878 40 30 CDEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1cccc(O)c1)[C@@H]1C=C[C@H]2CC1 ZINC000017023959 280319836 /nfs/dbraw/zinc/31/98/36/280319836.db2.gz AWWXQDIPSLZJHT-MQKOUEBOSA-N 0 0 296.326 1.923 40 30 CDEBRN CN(/N=C/c1ccc(C(=O)[O-])cc1)C1=[NH+]CCCCN1 ZINC000001645679 288774874 /nfs/dbraw/zinc/77/48/74/288774874.db2.gz KSUUNJAXDKJPSX-LICLKQGHSA-N 0 0 274.324 1.390 40 30 CDEBRN Cc1nc(C#N)c(C#N)n1CCOCC(F)(F)F ZINC000155313718 323212253 /nfs/dbraw/zinc/21/22/53/323212253.db2.gz KMFJQLWJURJCRP-UHFFFAOYSA-N 0 0 258.203 1.514 40 30 CDEBRN C=CCOCc1nn(CC2CC2)c2c1CN(CC#N)CC2 ZINC000096084930 185092083 /nfs/dbraw/zinc/09/20/83/185092083.db2.gz VRFKQBDNTIGAHE-UHFFFAOYSA-N 0 0 286.379 1.877 40 30 CDEBRN COC(=O)[C@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N ZINC000255189223 345257119 /nfs/dbraw/zinc/25/71/19/345257119.db2.gz OMSSIXJBBGLLDY-FZMZJTMJSA-N 0 0 251.245 1.500 40 30 CDEBRN O=C(Oc1ccccc1/C=N\n1cnnc1)c1cccnc1 ZINC000000452426 355912624 /nfs/dbraw/zinc/91/26/24/355912624.db2.gz XAXQOIDPRORNCS-OCKHKDLRSA-N 0 0 293.286 1.775 40 30 CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@@H]1CC=C(C)C ZINC000005053048 356048747 /nfs/dbraw/zinc/04/87/47/356048747.db2.gz NESRXFGQJARQNM-OXGONZEZSA-N 0 0 296.363 1.378 40 30 in-man CDEBRN COc1cccc(C(=O)ON=C2CCN(C(C)=O)CC2)c1 ZINC000408611597 356022569 /nfs/dbraw/zinc/02/25/69/356022569.db2.gz UGNQDYGNOGWTHE-UHFFFAOYSA-N 0 0 290.319 1.850 40 30 CDEBRN C#C[C@H](C)NS(=O)(=O)c1cc(F)ccc1Cl ZINC000164742267 356239721 /nfs/dbraw/zinc/23/97/21/356239721.db2.gz LCGPMUXFWSWLJC-ZETCQYMHSA-N 0 0 261.705 1.779 40 30 CDEBRN C#CCCCOC(=O)CCn1nnc2ccccc2c1=O ZINC000059892878 356367767 /nfs/dbraw/zinc/36/77/67/356367767.db2.gz AULULQXNVDSZRI-UHFFFAOYSA-N 0 0 285.303 1.138 40 30 CDEBRN CCC(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1 ZINC000016609781 356443115 /nfs/dbraw/zinc/44/31/15/356443115.db2.gz WCCQGCQMVJROFG-ZRDIBKRKSA-N 0 0 271.324 1.544 40 30 CDEBRN COc1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1OC ZINC000031667476 356768382 /nfs/dbraw/zinc/76/83/82/356768382.db2.gz ISRIRLDNPXNRBQ-NVNXTCNLSA-N 0 0 288.307 1.542 40 30 CDEBRN SCCN1CN=C(Nc2nc3ccccc3s2)NC1 ZINC000019330756 358055241 /nfs/dbraw/zinc/05/52/41/358055241.db2.gz XWOPWIMHEYIJOB-UHFFFAOYSA-N 0 0 293.421 1.814 40 30 CDEBRN Cc1csc(-c2[nH]cnc2N=CN2CCOCC2)n1 ZINC000101412916 358844813 /nfs/dbraw/zinc/84/48/13/358844813.db2.gz RPAWRIHMSHPWMR-OVCLIPMQSA-N 0 0 277.353 1.834 40 30 CDEBRN Cn1ccnc1Cn1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865283 359624963 /nfs/dbraw/zinc/62/49/63/359624963.db2.gz DGSNEPTYUHVNRC-UHFFFAOYSA-N 0 0 284.367 1.714 40 30 CDEBRN COc1cccc([C@H]2CCCN2CC(=O)NCCC#N)c1 ZINC000044894486 372009596 /nfs/dbraw/zinc/00/95/96/372009596.db2.gz WWKUPZCGPHSPHL-OAHLLOKOSA-N 0 0 287.363 1.862 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@H]1C#N ZINC000218461601 372014277 /nfs/dbraw/zinc/01/42/77/372014277.db2.gz JIEDYNHMGZVSPH-VWYCJHECSA-N 0 0 255.726 1.990 40 30 CDEBRN COC(=O)[C@H]1CCCN1CCOc1ccc(CC#N)cc1 ZINC000079311391 374270607 /nfs/dbraw/zinc/27/06/07/374270607.db2.gz CJRQUALMPMLPPU-OAHLLOKOSA-N 0 0 288.347 1.769 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218355129 375819548 /nfs/dbraw/zinc/81/95/48/375819548.db2.gz UCFZAHLAQOZEMF-VXGBXAGGSA-N 0 0 278.308 1.760 40 30 CDEBRN C=CCN(C#N)c1nc(NCC)nc(NC(C)C)n1 ZINC000000270472 169593397 /nfs/dbraw/zinc/59/33/97/169593397.db2.gz UCZFCHBBOHINAK-UHFFFAOYSA-N 0 0 261.333 1.597 40 30 CDEBRN C=CCNC(=O)COc1cccc(N2CCCC2=O)c1 ZINC000044871911 256870680 /nfs/dbraw/zinc/87/06/80/256870680.db2.gz PDYYKBUESAAUBP-UHFFFAOYSA-N 0 0 274.320 1.494 40 30 CDEBRN CCCCCCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000100839100 390410522 /nfs/dbraw/zinc/41/05/22/390410522.db2.gz LICWAQAOGCTQGE-NSHDSACASA-N 0 0 298.426 1.490 40 30 CDEBRN COC(=O)CNC=CC(=O)c1ccc(Br)cc1 ZINC000006693961 533500295 /nfs/dbraw/zinc/50/02/95/533500295.db2.gz FCYGEKPDSPPWHZ-SREVYHEPSA-N 0 0 298.136 1.908 40 30 CDEBRN Cc1nnc(N=NCc2cccc3ccccc32)n1N ZINC000004866366 170033211 /nfs/dbraw/zinc/03/32/11/170033211.db2.gz HUXDTEKEWUGNIS-CXUHLZMHSA-N 0 0 266.308 1.900 40 30 CDEBRN Cc1ccc(C#N)c(S[C@@H]2CCS(=O)(=O)C2)n1 ZINC000005337289 170086882 /nfs/dbraw/zinc/08/68/82/170086882.db2.gz VGGADBWTISXJAA-SNVBAGLBSA-N 0 0 268.363 1.541 40 30 CDEBRN O=C(C1=C(O)C(=O)N[C@@H]1c1cccnc1)c1ccccc1 ZINC000005409255 170095438 /nfs/dbraw/zinc/09/54/38/170095438.db2.gz YELXCYIVUPYMES-CYBMUJFWSA-N 0 0 280.283 1.948 40 30 CDEBRN C/C(=N/NC(=S)N1CCSCC1)c1ccccn1 ZINC000005706412 170131213 /nfs/dbraw/zinc/13/12/13/170131213.db2.gz JTVNHSIQFMOZOD-UVTDQMKNSA-N 0 0 280.422 1.729 40 30 CDEBRN C=C(C)CNC(=S)N1CCC(C(=O)OCC)CC1 ZINC000006463389 170203069 /nfs/dbraw/zinc/20/30/69/170203069.db2.gz GJTYVIDGACUTKF-UHFFFAOYSA-N 0 0 270.398 1.712 40 30 CDEBRN C=CCNC(=O)Nc1c[nH]c2ccc(OC)cc2c1=O ZINC000013565902 170563216 /nfs/dbraw/zinc/56/32/16/170563216.db2.gz OMZLQRWKYQYIJJ-UHFFFAOYSA-N 0 0 273.292 1.844 40 30 CDEBRN C=CCNc1nc(C(=O)OC)c(CC(=O)OC)s1 ZINC000016189858 170689973 /nfs/dbraw/zinc/68/99/73/170689973.db2.gz YSSTZHIOIXVGKV-UHFFFAOYSA-N 0 0 270.310 1.243 40 30 CDEBRN C=CCNC(=O)c1ccc(NS(C)(=O)=O)cc1Cl ZINC000020491736 171226583 /nfs/dbraw/zinc/22/65/83/171226583.db2.gz KUEXQQLQAHDLFO-UHFFFAOYSA-N 0 0 288.756 1.627 40 30 CDEBRN N#Cc1ccc(N(CCO)CCc2ccccc2)nc1 ZINC000078428591 177340824 /nfs/dbraw/zinc/34/08/24/177340824.db2.gz QZDURFZCHKZSPE-UHFFFAOYSA-N 0 0 267.332 1.995 40 30 CDEBRN C=CCNC(=O)[C@@H]1CSCN1C(=O)CC(C)(C)C ZINC000078602955 177358907 /nfs/dbraw/zinc/35/89/07/177358907.db2.gz CTXCIEABQCQEOG-JTQLQIEISA-N 0 0 270.398 1.626 40 30 CDEBRN CCOc1cc2c(cc1/C=N\n1cnnc1)OCO2 ZINC000409102605 261137304 /nfs/dbraw/zinc/13/73/04/261137304.db2.gz YWJMDYQVRMWMJG-WCSRMQSCSA-N 0 0 260.253 1.288 40 30 CDEBRN C=C1C[C@H](S(=O)(=O)CC)C[C@]1(C#N)C(=O)OCC ZINC000096532258 265371897 /nfs/dbraw/zinc/37/18/97/265371897.db2.gz BJYNFUDIBWFNHS-CMPLNLGQSA-N 0 0 271.338 1.213 40 30 CDEBRN CCO[C@H]1C[C@](O)(CNc2ccc(C#N)nc2)C1(C)C ZINC000225592973 266305096 /nfs/dbraw/zinc/30/50/96/266305096.db2.gz DSZIMNDYABIVAC-ZFWWWQNUSA-N 0 0 275.352 1.931 40 30 CDEBRN Cc1nc2ccccc2nc1-c1nc(N)nc(N)c1C#N ZINC000016265558 279129974 /nfs/dbraw/zinc/12/99/74/279129974.db2.gz CAVTWBHLJZIFGY-UHFFFAOYSA-N 0 0 277.291 1.431 40 30 CDEBRN N#C[C@@]12C(=N)O[C@]3(CCCC[C@H]13)OCC2(C#N)C#N ZINC000005685768 303165650 /nfs/dbraw/zinc/16/56/50/303165650.db2.gz LRYUMHXJZJBSIH-ICCXJUOJSA-N 0 0 256.265 1.454 40 30 CDEBRN CCNC(=S)N/N=C/c1cn(CC#N)c2ccccc12 ZINC000006026502 482651446 /nfs/dbraw/zinc/65/14/46/482651446.db2.gz LWJUUBSVTITPEO-RQZCQDPDSA-N 0 0 285.376 1.983 40 30 CDEBRN C#CCN(CC)S(=O)(=O)c1ccsc1C(=O)OC ZINC000057101288 518257844 /nfs/dbraw/zinc/25/78/44/518257844.db2.gz YATJQAYSFLKGOJ-UHFFFAOYSA-N 0 0 287.362 1.179 40 30 CDEBRN CNC(=O)ONC(=N)[C@H](O)c1ccc(Cl)cc1 ZINC000255188000 345257142 /nfs/dbraw/zinc/25/71/42/345257142.db2.gz IFXIVMCMTOCQBA-MRVPVSSYSA-N 0 0 257.677 1.002 40 30 CDEBRN C=CCNC(=S)NN=Cc1ccc2c(c1)OCO2 ZINC000005725812 348728863 /nfs/dbraw/zinc/72/88/63/348728863.db2.gz YAKUNSPHZWTMSV-UHFFFAOYSA-N 0 0 263.322 1.399 40 30 CDEBRN CC(C)(C)C1=C[C@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000408563871 355998171 /nfs/dbraw/zinc/99/81/71/355998171.db2.gz RGUARZYECQFYMD-JTQLQIEISA-N 0 0 277.246 1.785 40 30 CDEBRN CCc1ccc([C@]2(O)CC(C)=NN2C(=O)CC#N)cc1 ZINC000408563607 355998595 /nfs/dbraw/zinc/99/85/95/355998595.db2.gz PXKAKSQAJDZSCK-OAHLLOKOSA-N 0 0 271.320 1.916 40 30 CDEBRN CNC(=S)N/N=C(/c1ccccc1)c1ccccn1 ZINC000016955356 356449074 /nfs/dbraw/zinc/44/90/74/356449074.db2.gz PHEXZTHQELHGRA-LGMDPLHJSA-N 0 0 270.361 1.928 40 30 CDEBRN O=S(=O)(N=C1NCCS1)c1ccc(Cl)cc1 ZINC000000564718 357252669 /nfs/dbraw/zinc/25/26/69/357252669.db2.gz PBZWIKHWZFAUPG-UHFFFAOYSA-N 0 0 276.770 1.721 40 30 CDEBRN COc1ccc([C@@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)cc1 ZINC000018068853 357879134 /nfs/dbraw/zinc/87/91/34/357879134.db2.gz ZYVPABZBXVNTNN-CYBMUJFWSA-N 0 0 286.287 1.503 40 30 CDEBRN Cn1c(N)c(/N=C\c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000104194445 358951240 /nfs/dbraw/zinc/95/12/40/358951240.db2.gz MVGWMMWPCGCRKR-APSNUPSMSA-N 0 0 292.726 1.070 40 30 CDEBRN N#Cc1ncn(Cc2nnc(C3CC3)n2C2CC2)n1 ZINC000329354312 202298701 /nfs/dbraw/zinc/29/87/01/202298701.db2.gz YLBKRQNFMUEYOR-UHFFFAOYSA-N 0 0 255.285 1.002 40 30 CDEBRN N#Cc1cccc(NC(=O)c2cnc3sccn3c2=O)c1 ZINC000015659135 359916467 /nfs/dbraw/zinc/91/64/67/359916467.db2.gz QLSVIJCZUKNJCF-UHFFFAOYSA-N 0 0 296.311 1.880 40 30 CDEBRN C#CC1(OC[C@@H](O)CN2CCOCC2)CCCCC1 ZINC000012419809 360510457 /nfs/dbraw/zinc/51/04/57/360510457.db2.gz VGTBPGJNRSGULI-AWEZNQCLSA-N 0 0 267.369 1.032 40 30 CDEBRN C=CCN(Cc1ccc(N)cc1)[C@]1(C)CCS(=O)(=O)C1 ZINC000575421399 364818494 /nfs/dbraw/zinc/81/84/94/364818494.db2.gz QHFXESYLBCZSLL-OAHLLOKOSA-N 0 0 294.420 1.834 40 30 CDEBRN CC1=C2C=C[C@]3(C)C[C@@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O ZINC000004831147 364821196 /nfs/dbraw/zinc/82/11/96/364821196.db2.gz LBRYZVGRSWRPFK-CCECPURYSA-N 0 0 262.349 1.990 40 30 CDEBRN Cc1nc2ccccc2nc1-c1[nH]nc(N)c1C#N ZINC000016265551 368403869 /nfs/dbraw/zinc/40/38/69/368403869.db2.gz XFOGDWYMNYTSDS-UHFFFAOYSA-N 0 0 250.265 1.782 40 30 CDEBRN C=CCO[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2COC[C@H]12 ZINC000096185014 378370612 /nfs/dbraw/zinc/37/06/12/378370612.db2.gz NKWAENKAEGHNAO-XHSDSOJGSA-N 0 0 298.342 1.600 40 30 CDEBRN C=CCOCc1cncc2c1CCN([C@H]1CCOC1)C2 ZINC000096189374 378372971 /nfs/dbraw/zinc/37/29/71/378372971.db2.gz HNLGNDVEYVURSW-HNNXBMFYSA-N 0 0 274.364 1.931 40 30 CDEBRN C=CCO[C@H]1CO[C@]2(C1)CCCN(c1nncs1)C2 ZINC000096223601 378389011 /nfs/dbraw/zinc/38/90/11/378389011.db2.gz DPJVOWGTWLLQBS-YPMHNXCESA-N 0 0 281.381 1.869 40 30 CDEBRN C#CC1(OC[C@@H](O)CN2C[C@H](C)O[C@@H](C)C2)CCCCC1 ZINC000035075004 390141077 /nfs/dbraw/zinc/14/10/77/390141077.db2.gz YFFWGZAYVYKKBR-JYJNAYRXSA-N 0 0 295.423 1.809 40 30 CDEBRN CC[C@H](/C(=N/[O-])c1ccc(OC)cc1)S(C)(=O)=O ZINC000096524586 390538988 /nfs/dbraw/zinc/53/89/88/390538988.db2.gz DTTMXCVBRXDORZ-GXZRWPEMSA-N 0 0 271.338 1.697 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2Cc1cnn(C)c1 ZINC000248159760 131112128 /nfs/dbraw/zinc/11/21/28/131112128.db2.gz XCFCLMVDODEXQW-XHSDSOJGSA-N 0 0 291.395 1.602 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000225658709 393196687 /nfs/dbraw/zinc/19/66/87/393196687.db2.gz GDNJITHVQXPAJJ-JHJVBQTASA-N 0 0 297.763 1.949 40 30 CDEBRN COS(=O)(=O)c1ccc(Br)cc1 ZINC000001679941 285537495 /nfs/dbraw/zinc/53/74/95/285537495.db2.gz PYDQNCFCJQEDFL-UHFFFAOYSA-N 0 0 251.101 1.784 40 30 CDEBRN COC1=CC=C[C@@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000104283994 292150882 /nfs/dbraw/zinc/15/08/82/292150882.db2.gz ZAWYPELGRUWVKH-VXGBXAGGSA-N 0 0 262.272 1.956 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1ccc([N+](=O)[O-])s1 ZINC000005327885 170085874 /nfs/dbraw/zinc/08/58/74/170085874.db2.gz FZFHAWZTUDNIOH-OQFOIZHKSA-N 0 0 287.347 1.851 40 30 CDEBRN COc1ccc(OC)c(C=NN2C(=S)N=NC2C)c1 ZINC000005410225 170095245 /nfs/dbraw/zinc/09/52/45/170095245.db2.gz FTLMIXAZLDVVSP-NTUHNPAUSA-N 0 0 278.337 1.775 40 30 CDEBRN C=CCn1c(=O)c(-c2ccccc2)c(O)[nH]c1=S ZINC000005852344 170147476 /nfs/dbraw/zinc/14/74/76/170147476.db2.gz RRFPGLJXROYVDB-JTQLQIEISA-N 0 0 260.318 1.611 40 30 CDEBRN N=C(NOC(=O)C1CC1)c1cc(Cl)nc(Cl)c1 ZINC000008552840 170339876 /nfs/dbraw/zinc/33/98/76/170339876.db2.gz VBCPUXGFKJFNNT-UHFFFAOYSA-N 0 0 274.107 1.962 40 30 CDEBRN CC(/C=N/NC(N)=S)=C\c1ccc2c(c1)OCO2 ZINC000012362132 170479303 /nfs/dbraw/zinc/47/93/03/170479303.db2.gz FOFMSZYMNZPSFP-XCQZMQNBSA-N 0 0 263.322 1.638 40 30 CDEBRN O=C1CC(c2cccc(Cl)c2)CC(=O)C1=C1NCCN1 ZINC000020674348 171269630 /nfs/dbraw/zinc/26/96/30/171269630.db2.gz IJXSZXCAXCPQDJ-UHFFFAOYSA-N 0 0 290.750 1.760 40 30 CDEBRN C[C@@H]1CN(C(=O)COc2ccc(C#N)cc2Cl)CCO1 ZINC000044892858 175273014 /nfs/dbraw/zinc/27/30/14/175273014.db2.gz UGYJTPBQXSSBCP-SNVBAGLBSA-N 0 0 294.738 1.838 40 30 CDEBRN N#Cc1cccc(C(=O)OCCCn2ccccc2=O)c1 ZINC000078442895 177342271 /nfs/dbraw/zinc/34/22/71/177342271.db2.gz DLPMDHYYHOXUBF-UHFFFAOYSA-N 0 0 282.299 1.967 40 30 CDEBRN O=C(NC[C@@]1(O)CCOC1)c1coc(C2CCCC2)n1 ZINC000328745374 263853043 /nfs/dbraw/zinc/85/30/43/263853043.db2.gz KVUCULINVVPSKW-AWEZNQCLSA-N 0 0 280.324 1.788 40 30 CDEBRN N#C[C@H](NC(=O)C[C@H]1CCOC1)c1ccc(F)cc1 ZINC000330863155 264056164 /nfs/dbraw/zinc/05/61/64/264056164.db2.gz TWFVSASQMSDWNB-MFKMUULPSA-N 0 0 262.284 1.933 40 30 CDEBRN Cn1nnnc1NC(=O)c1ccc(Br)o1 ZINC000006861575 279435074 /nfs/dbraw/zinc/43/50/74/279435074.db2.gz YEIHSIPMYUPXFO-UHFFFAOYSA-N 0 0 272.062 1.202 40 30 CDEBRN NC(=O)[C@]1(c2ccccn2)O[C@@H]1c1ccc(F)cc1 ZINC000000162520 279595214 /nfs/dbraw/zinc/59/52/14/279595214.db2.gz SXXUZNQDFMJVOX-TZMCWYRMSA-N 0 0 258.252 1.673 40 30 CDEBRN CO[C@@H]1CC[C@@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000001768260 293767062 /nfs/dbraw/zinc/76/70/62/293767062.db2.gz RDPXBOVKKSDRCJ-WDEREUQCSA-N 0 0 256.265 1.068 40 30 CDEBRN O=C1[C@H]2CC/C(=N/O)C[C@@H]2C(=O)N1C1CCCCC1 ZINC000004828097 304716189 /nfs/dbraw/zinc/71/61/89/304716189.db2.gz BCRFUBDKKLLIST-SQDMWPRVSA-N 0 0 264.325 1.934 40 30 CDEBRN O=[N+]([O-])c1ccc(S(=O)(=O)/N=C2/CCCCO2)cc1 ZINC000017354306 326852795 /nfs/dbraw/zinc/85/27/95/326852795.db2.gz NNYOCYXJLZGUHP-QXMHVHEDSA-N 0 0 284.293 1.883 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)COC ZINC000218422894 333112308 /nfs/dbraw/zinc/11/23/08/333112308.db2.gz SMXICOHQYLQYDV-MCIONIFRSA-N 0 0 297.351 1.883 40 30 CDEBRN Cc1ocnc1CNC(=O)N[C@@H](C)c1cnn(C)c1 ZINC000329096104 534588459 /nfs/dbraw/zinc/58/84/59/534588459.db2.gz BOOTYRXLUIKGDS-QMMMGPOBSA-N 0 0 263.301 1.481 40 30 CDEBRN CCCCC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462084 534934226 /nfs/dbraw/zinc/93/42/26/534934226.db2.gz KDTVBMLHRMSRCF-UHFFFAOYSA-N 0 0 286.379 1.979 40 30 CDEBRN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2C(=O)c1ccsc1 ZINC000096081257 185090935 /nfs/dbraw/zinc/09/09/35/185090935.db2.gz UWIONQXIYCHVMO-NWDGAFQWSA-N 0 0 276.361 1.750 40 30 CDEBRN COC(=O)CN(CC#N)Cc1cc(C#N)ccc1F ZINC000080871766 362199766 /nfs/dbraw/zinc/19/97/66/362199766.db2.gz LWLOKTZJSIXZIC-UHFFFAOYSA-N 0 0 261.256 1.196 40 30 CDEBRN O=C([C@@H]1CCCC[N@@H+]1C[C@H]1CO1)N1CCCCC1 ZINC000109690166 349844886 /nfs/dbraw/zinc/84/48/86/349844886.db2.gz WVWZEJFUJALBRB-STQMWFEESA-N 0 0 252.358 1.252 40 30 CDEBRN C#CCNc1ncncc1I ZINC000085465626 179071344 /nfs/dbraw/zinc/07/13/44/179071344.db2.gz QEXLOVPPCCHCAO-UHFFFAOYSA-N 0 0 259.050 1.126 40 30 CDEBRN N#CCc1ccc(NN=C2C(=O)N=C(N)N=C2N)cc1 ZINC000104090978 185894373 /nfs/dbraw/zinc/89/43/73/185894373.db2.gz WEUYMGBADGRXDA-HNENSFHCSA-N 0 0 269.268 1.828 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2Cc1cnn(C)c1 ZINC000107747190 186189548 /nfs/dbraw/zinc/18/95/48/186189548.db2.gz XCFCLMVDODEXQW-ARFHVFGLSA-N 0 0 291.395 1.602 40 30 CDEBRN O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccncc1 ZINC000001647267 355944118 /nfs/dbraw/zinc/94/41/18/355944118.db2.gz UZVUYTGFIYCSMG-MHWRWJLKSA-N 0 0 265.276 1.516 40 30 CDEBRN C=CCNC(=O)c1cnc(-c2cccc([N+](=O)[O-])c2)nc1 ZINC000408531513 355959556 /nfs/dbraw/zinc/95/95/56/355959556.db2.gz MDUFBMLYQDAFCL-UHFFFAOYSA-N 0 0 284.275 1.968 40 30 CDEBRN C=CCOc1ccc(NC(=O)C(=O)NC(C)C)cc1 ZINC000408707715 356088036 /nfs/dbraw/zinc/08/80/36/356088036.db2.gz CQFJVXHBLMMLCR-UHFFFAOYSA-N 0 0 262.309 1.715 40 30 CDEBRN CC(=O)Oc1ccc2ccnc(/C=N\NC(N)=S)c2c1 ZINC000017020899 356451681 /nfs/dbraw/zinc/45/16/81/356451681.db2.gz ZOOWQQFJTZUUNP-APSNUPSMSA-N 0 0 288.332 1.327 40 30 CDEBRN N#Cc1cccc(C(=O)Nc2cnc3ccnn3c2)c1 ZINC000225573899 359587248 /nfs/dbraw/zinc/58/72/48/359587248.db2.gz OKUIJUINIUUUFS-UHFFFAOYSA-N 0 0 263.260 1.853 40 30 CDEBRN C=CCc1c(C)[nH]c2nc(-c3ccncc3)nn2c1=O ZINC000010338645 361203918 /nfs/dbraw/zinc/20/39/18/361203918.db2.gz OSXADQDLSGBYQH-UHFFFAOYSA-N 0 0 267.292 1.517 40 30 CDEBRN COc1ccccc1N1CCN(C(=O)C2(C#N)CC2)CC1 ZINC000156023044 361704630 /nfs/dbraw/zinc/70/46/30/361704630.db2.gz FGWSVBVUXZQEHQ-UHFFFAOYSA-N 0 0 285.347 1.648 40 30 CDEBRN CS(=O)(=O)[C@H]1CCCN(c2cccnc2C#N)CC1 ZINC000581521218 363996693 /nfs/dbraw/zinc/99/66/93/363996693.db2.gz LVXJKDAYBKUIEP-NSHDSACASA-N 0 0 279.365 1.357 40 30 CDEBRN CCC[C@@H](C#N)C(=O)N1CCCN(C(C)=O)CC1 ZINC000044826908 371721411 /nfs/dbraw/zinc/72/14/11/371721411.db2.gz TYQYMIZKQUFGHF-LBPRGKRZSA-N 0 0 251.330 1.007 40 30 CDEBRN C[C@H](NC(=O)c1cccc(C#N)c1)C(=O)N1CCCCC1 ZINC000057222923 373939610 /nfs/dbraw/zinc/93/96/10/373939610.db2.gz RDEBVYWRZLBXNE-LBPRGKRZSA-N 0 0 285.347 1.689 40 30 CDEBRN COC(=O)C(=NNc1ccc(Cl)cc1)C(C)=O ZINC000102949678 374159547 /nfs/dbraw/zinc/15/95/47/374159547.db2.gz SCIWWUYDXNAHNH-GXDHUFHOSA-N 0 0 254.673 1.870 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(C#N)C=O ZINC000225656568 375178069 /nfs/dbraw/zinc/17/80/69/375178069.db2.gz YYEXZRYRMIUMTQ-HZSPNIEDSA-N 0 0 277.345 1.604 40 30 CDEBRN CCSc1ncc(Br)c(C(=O)NO)n1 ZINC000217599313 375683008 /nfs/dbraw/zinc/68/30/08/375683008.db2.gz MMRPPWBOJCPCSC-UHFFFAOYSA-N 0 0 278.131 1.470 40 30 CDEBRN C=CCN(C(=O)CN1CSCC1=O)c1ccccc1 ZINC000058642198 377915031 /nfs/dbraw/zinc/91/50/31/377915031.db2.gz ARYXVLDRKXUQDA-UHFFFAOYSA-N 0 0 276.361 1.739 40 30 CDEBRN C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1ccccc1 ZINC000096184347 256805152 /nfs/dbraw/zinc/80/51/52/256805152.db2.gz SULYIUDSSVQUMO-LSDHHAIUSA-N 0 0 292.404 1.710 40 30 CDEBRN N#CCCN(N)S(=O)(=O)c1ccc(Cl)cc1 ZINC000001581943 390139724 /nfs/dbraw/zinc/13/97/24/390139724.db2.gz YOBKLWLIWOYZJJ-UHFFFAOYSA-N 0 0 259.718 1.118 40 30 CDEBRN CC1(C)OC(=O)C(N=Nc2ccccc2Cl)C(=O)O1 ZINC000001584298 390140104 /nfs/dbraw/zinc/14/01/04/390140104.db2.gz LOIXKPKJCKVTLA-UHFFFAOYSA-N 0 0 282.683 1.944 40 30 CDEBRN C[C@@]12CCC[C@@](CC#N)(C1)N(C(N)=O)C(=O)[C@@H]2C#N ZINC000004705892 390155003 /nfs/dbraw/zinc/15/50/03/390155003.db2.gz ZAZOECSXDVKNGF-ZWKOPEQDSA-N 0 0 260.297 1.280 40 30 CDEBRN CC[C@@H](/C(=N/[O-])c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096524557 390538966 /nfs/dbraw/zinc/53/89/66/390538966.db2.gz ORAJDSNOOWVCOK-IUZMTQGWSA-N 0 0 286.309 1.596 40 30 CDEBRN C=C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNS(=O)(=O)CCC ZINC000008300013 391950178 /nfs/dbraw/zinc/95/01/78/391950178.db2.gz ZULSJSWGYSXEHR-RWMBFGLXSA-N 0 0 272.414 1.212 40 30 biogenic,in-vitro CDEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 ZINC000225660084 393197046 /nfs/dbraw/zinc/19/70/46/393197046.db2.gz NEQHQCNJQXPKQZ-ILXRZTDVSA-N 0 0 291.372 1.858 40 30 CDEBRN O=C1CSC(=S)N1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000001711089 169747561 /nfs/dbraw/zinc/74/75/61/169747561.db2.gz IBFNCNCCYVCDFC-VZUCSPMQSA-N 0 0 281.318 1.789 40 30 CDEBRN COc1ccc(NC(C)=O)cc1N(CCO)CCC#N ZINC000005197125 170075197 /nfs/dbraw/zinc/07/51/97/170075197.db2.gz BODCCJMIZYPXCB-UHFFFAOYSA-N 0 0 277.324 1.366 40 30 CDEBRN COc1ccc(/C=C/C(C)=N\NC(N)=S)cc1OC ZINC000006157842 170179664 /nfs/dbraw/zinc/17/96/64/170179664.db2.gz OFEYIKOYDNFBGI-RAVRHJGSSA-N 0 0 279.365 1.926 40 30 CDEBRN C=CCNC(=S)N1CCC[C@H](C(=O)OCC)C1 ZINC000006463730 170202827 /nfs/dbraw/zinc/20/28/27/170202827.db2.gz JCDBWXFSMMQKPJ-JTQLQIEISA-N 0 0 256.371 1.322 40 30 CDEBRN N#Cc1cccc2c(/C=N/NC(N)=S)nccc12 ZINC000006511549 170208680 /nfs/dbraw/zinc/20/86/80/170208680.db2.gz JFOBRCYKELBDMI-FRKPEAEDSA-N 0 0 255.306 1.274 40 30 CDEBRN O=C(Nc1nn[nH]n1)c1ccccc1Br ZINC000006528494 170210856 /nfs/dbraw/zinc/21/08/56/170210856.db2.gz AFEMGANWHMTEEC-UHFFFAOYSA-N 0 0 268.074 1.599 40 30 CDEBRN C=CCn1nnc(NC(=O)c2ccc([N+](=O)[O-])c(C)c2)n1 ZINC000010010767 170394835 /nfs/dbraw/zinc/39/48/35/170394835.db2.gz XWYBXALFZONORR-UHFFFAOYSA-N 0 0 288.267 1.328 40 30 CDEBRN C=CCNC(=O)c1cn(CC)c2ccc(OC)cc2c1=O ZINC000022235649 171380657 /nfs/dbraw/zinc/38/06/57/171380657.db2.gz KFQYVDQAHXWFDS-UHFFFAOYSA-N 0 0 286.331 1.946 40 30 CDEBRN C=C(C)CN1CCN(C(=O)Cn2nc(C)c(C)c2C)CC1 ZINC000072398272 176396573 /nfs/dbraw/zinc/39/65/73/176396573.db2.gz BPQCGJUSISBZFH-UHFFFAOYSA-N 0 0 290.411 1.529 40 30 CDEBRN Cc1c(NC(=O)N[C@H]2[C@@H]3COC[C@@H]32)cnn1CC(C)C ZINC000330359727 228164496 /nfs/dbraw/zinc/16/44/96/228164496.db2.gz WJHREGHSIZSVHX-PJXYFTJBSA-N 0 0 278.356 1.627 40 30 CDEBRN CC1=C2C(=O)C=C(CO)[C@@H]2[C@H]2OC(=O)[C@H](C)[C@@H]2CC1 ZINC000096014612 265323465 /nfs/dbraw/zinc/32/34/65/265323465.db2.gz SNIFBMIPCYBVSS-WNIABHAQSA-N 0 0 262.305 1.392 40 30 biogenic,in-vitro CDEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 ZINC000096042028 275748203 /nfs/dbraw/zinc/74/82/03/275748203.db2.gz SXDIHSZDGVUUCG-MELADBBJSA-N 0 0 289.335 1.051 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)C(=O)C=C(C)[C@@H]3C[C@H]12 ZINC000252506860 277811939 /nfs/dbraw/zinc/81/19/39/277811939.db2.gz XAFJIIZCMNHLRS-SHGFOSJLSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN Nc1nnnn1/N=C\c1ccc(C(F)(F)F)cc1 ZINC000003043913 295376023 /nfs/dbraw/zinc/37/60/23/295376023.db2.gz FCRZFINWKPQSHV-RZNTYIFUSA-N 0 0 256.191 1.156 40 30 CDEBRN COCCCNC(=S)N/N=C\c1ccccc1O ZINC000083291028 327147854 /nfs/dbraw/zinc/14/78/54/327147854.db2.gz MTZZYCZQNOYWSP-ZROIWOOFSA-N 0 0 267.354 1.227 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C#N)CO ZINC000218080186 333126462 /nfs/dbraw/zinc/12/64/62/333126462.db2.gz OUNXBPCSWYILCM-MJBXVCDLSA-N 0 0 295.360 1.098 40 30 CDEBRN CCOC(=O)[C@@H](Cc1c[nH]c2cc(OC)ccc12)[N+](=O)[O-] ZINC001772715341 1159457056 /nfs/dbraw/zinc/45/70/56/1159457056.db2.gz ZTBNIWUERXKFSU-CYBMUJFWSA-N 0 0 292.291 1.927 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc(N2CCOCC2)cc1 ZINC000006296176 482652401 /nfs/dbraw/zinc/65/24/01/482652401.db2.gz VJJCADHVKJEKPH-LFIBNONCSA-N 0 0 292.408 1.341 40 30 CDEBRN CCNC(=S)N/N=C/c1cc(C)n(CC)c1C ZINC000006655073 482652444 /nfs/dbraw/zinc/65/24/44/482652444.db2.gz LHPFAWMABLSERK-RIYZIHGNSA-N 0 0 252.387 1.943 40 30 CDEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncc1 ZINC000097953734 526821944 /nfs/dbraw/zinc/82/19/44/526821944.db2.gz ADHWMAXQFPBUNX-SOUVJXGZSA-N 0 0 288.347 1.656 40 30 CDEBRN C#C[C@@H](NC(=O)NCCOC1CCCC1)C(C)C ZINC000225591419 527275696 /nfs/dbraw/zinc/27/56/96/527275696.db2.gz CYPIMMOPPOKDMN-CYBMUJFWSA-N 0 0 252.358 1.903 40 30 CDEBRN C=CCOCCN1C(=O)[C@H]2CC=C(Cl)C[C@@H]2C1=O ZINC000104973728 1174696579 /nfs/dbraw/zinc/69/65/79/1174696579.db2.gz UPGPDPMHQNSWIX-QWRGUYRKSA-N 0 0 269.728 1.707 40 30 CDEBRN C/C(=C/CN1C(=O)CN(C)C1=O)CC[C@@H]1OC1(C)C ZINC000001649021 355944470 /nfs/dbraw/zinc/94/44/70/355944470.db2.gz RLEONGFJGDLVKD-BRNRAETOSA-N 0 0 266.341 1.784 40 30 CDEBRN CC(C)C/C=N/NS(=O)(=O)c1ccc([N+](=O)[O-])cc1 ZINC000004428683 356030522 /nfs/dbraw/zinc/03/05/22/356030522.db2.gz DTPOEGCQYVYJHF-XYOKQWHBSA-N 0 0 285.325 1.905 40 30 CDEBRN COCC/C(COC)=N\N=C(/CCOC)COC ZINC000017419659 356459895 /nfs/dbraw/zinc/45/98/95/356459895.db2.gz XCWCLBRSXCSTQM-PHEQNACWSA-N 0 0 260.334 1.149 40 30 CDEBRN [NH2+]=C(Nc1nc(-c2ccccc2)cc(=O)[n-]1)N1CCCCC1 ZINC000019819783 356507409 /nfs/dbraw/zinc/50/74/09/356507409.db2.gz YSCRFEFEAZVEMX-UHFFFAOYSA-N 0 0 297.362 1.869 40 30 CDEBRN N#Cc1ccccc1Cn1cc([C@H]2OCCS2)nn1 ZINC000216750118 358961481 /nfs/dbraw/zinc/96/14/81/358961481.db2.gz QXUYRXARHLFEOP-ZDUSSCGKSA-N 0 0 272.333 1.960 40 30 CDEBRN C[C@@H](C#N)CNS(=O)(=O)c1cc(F)ccc1Cl ZINC000080628954 359024818 /nfs/dbraw/zinc/02/48/18/359024818.db2.gz WDTSINMAXVJUHD-ZETCQYMHSA-N 0 0 276.720 1.917 40 30 CDEBRN N=C(NCc1ccccn1)Nc1ncccc1[N+](=O)[O-] ZINC000225243981 359565237 /nfs/dbraw/zinc/56/52/37/359565237.db2.gz FHHHWXBFHLGYKR-UHFFFAOYSA-N 0 0 272.268 1.312 40 30 CDEBRN C[Si](C)(C)c1[nH]nnc1C=NCc1ccccc1 ZINC000225754471 359614242 /nfs/dbraw/zinc/61/42/42/359614242.db2.gz VPKQNDQWLYRFRQ-UVTDQMKNSA-N 0 0 258.401 1.969 40 30 CDEBRN O=C(NO)c1ccc([N+](=O)[O-])cc1Br ZINC000226289843 360460062 /nfs/dbraw/zinc/46/00/62/360460062.db2.gz CUBOFJNMJSLLON-UHFFFAOYSA-N 0 0 261.031 1.476 40 30 CDEBRN C=C(Cl)CN(CC(=O)N1CCCC1)C[C@H]1CCCO1 ZINC000076050131 366961916 /nfs/dbraw/zinc/96/19/16/366961916.db2.gz WHCGSBKASDIPDO-CYBMUJFWSA-N 0 0 286.803 1.842 40 30 CDEBRN Cc1nc(-c2nnc(NC(=O)C3=COCCO3)o2)cs1 ZINC000049029261 373982063 /nfs/dbraw/zinc/98/20/63/373982063.db2.gz ZEWPRQLNVMSDEE-UHFFFAOYSA-N 0 0 294.292 1.978 40 30 CDEBRN COC(=O)[C@H]1C[C@@H]1C(=O)N(CCC#N)c1ccccc1 ZINC000078999928 374753070 /nfs/dbraw/zinc/75/30/70/374753070.db2.gz WTMPMHJHDBKRQY-STQMWFEESA-N 0 0 272.304 1.742 40 30 CDEBRN COC(=O)[C@@H]1C[C@H]1C(=O)N(CCC#N)c1ccccc1 ZINC000078999935 374753407 /nfs/dbraw/zinc/75/34/07/374753407.db2.gz WTMPMHJHDBKRQY-CHWSQXEVSA-N 0 0 272.304 1.742 40 30 CDEBRN CN(C)c1ncc(CNC(=O)Nc2cccc(C#N)c2)n1C ZINC000079358806 374795342 /nfs/dbraw/zinc/79/53/42/374795342.db2.gz GOIOZYQMDNKOIS-UHFFFAOYSA-N 0 0 298.350 1.679 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217984631 375771977 /nfs/dbraw/zinc/77/19/77/375771977.db2.gz XBTYTQXTKBBZLR-GXTWGEPZSA-N 0 0 293.344 1.614 40 30 CDEBRN Nc1nnnn1/N=C\c1ccc(Cl)cc1Cl ZINC000001882679 376577861 /nfs/dbraw/zinc/57/78/61/376577861.db2.gz JIJFUORJNUPQMM-QCDXTXTGSA-N 0 0 257.084 1.444 40 30 CDEBRN CC(=O)O[C@@]1(C/C(C)=N/O)c2ccccc2N(C)C1=O ZINC000100261176 378214852 /nfs/dbraw/zinc/21/48/52/378214852.db2.gz SVZKUPLZNZOGFQ-AHSSXEFNSA-N 0 0 276.292 1.662 40 30 CDEBRN C=CCO[C@H]1CN(C(=O)c2ccco2)[C@@H]2CCCO[C@@H]21 ZINC000096187039 378370854 /nfs/dbraw/zinc/37/08/54/378370854.db2.gz HKFYDXHONOLBJA-XBFCOCLRSA-N 0 0 277.320 1.854 40 30 CDEBRN CCCCNc1nnc([C@@H](C#N)NC(C)=O)s1 ZINC000072238756 390246728 /nfs/dbraw/zinc/24/67/28/390246728.db2.gz FZCZPFWGHCYQJS-MRVPVSSYSA-N 0 0 253.331 1.451 40 30 CDEBRN CC1(C#N)CCN(C(=O)NCCn2ccccc2=O)CC1 ZINC000329487701 390996969 /nfs/dbraw/zinc/99/69/69/390996969.db2.gz GTYRHZWXRNNJSW-UHFFFAOYSA-N 0 0 288.351 1.388 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000218465572 130769003 /nfs/dbraw/zinc/76/90/03/130769003.db2.gz JXIIPOOIDZFKMM-GARJFASQSA-N 0 0 255.726 1.990 40 30 CDEBRN CCC#CC[C@](O)(Cn1cncn1)C1(Cl)CC1 ZINC000255189588 131144987 /nfs/dbraw/zinc/14/49/87/131144987.db2.gz QWOZLSWZRKWIME-LBPRGKRZSA-N 0 0 253.733 1.584 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)COC ZINC000225656876 393197147 /nfs/dbraw/zinc/19/71/47/393197147.db2.gz SMXICOHQYLQYDV-MGPQQGTHSA-N 0 0 297.351 1.883 40 30 CDEBRN CC[S@](=O)[C@@H]1CCC[C@@H](Nc2cnc(C#N)cn2)C1 ZINC000274705666 140502441 /nfs/dbraw/zinc/50/24/41/140502441.db2.gz ROCQOTUZUSRQLD-WLCUFGOBSA-N 0 0 278.381 1.840 40 30 CDEBRN CC1=C[C@@]2(C)N(C)C(=O)C[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069159 397839931 /nfs/dbraw/zinc/83/99/31/397839931.db2.gz UVWVMDKQCPAWMP-WCQYABFASA-N 0 0 279.303 1.250 40 30 CDEBRN CO[C@H]1COCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000077265682 286077093 /nfs/dbraw/zinc/07/70/93/286077093.db2.gz WKJUFZRGJLDRPB-CYBMUJFWSA-N 0 0 260.293 1.046 40 30 biogenic,in-vitro CDEBRN N#CC1(Nc2ccc(S(N)(=O)=O)cc2)CCCC1 ZINC000001686513 169741924 /nfs/dbraw/zinc/74/19/24/169741924.db2.gz FFAKMBKYAXKSMI-UHFFFAOYSA-N 0 0 265.338 1.582 40 30 CDEBRN Cc1noc(C)c1/C=N\NS(=O)(=O)c1ccc(C)cc1 ZINC000005411874 170095951 /nfs/dbraw/zinc/09/59/51/170095951.db2.gz NYCAAIJLTNDKJL-ZSOIEALJSA-N 0 0 293.348 1.912 40 30 CDEBRN O=C1C=CC(=NOS(=O)(=O)c2cccs2)C=C1 ZINC000005544943 170111395 /nfs/dbraw/zinc/11/13/95/170111395.db2.gz VHGJTZWKHYMIMS-UHFFFAOYSA-N 0 0 269.303 1.505 40 30 CDEBRN CCc1nnc(SCc2ccccc2C#N)n1N ZINC000005548525 170111752 /nfs/dbraw/zinc/11/17/52/170111752.db2.gz FJERUKKKDVZRIN-UHFFFAOYSA-N 0 0 259.338 1.718 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2\CO[C@H](C)C2)cc1 ZINC000005706451 170131447 /nfs/dbraw/zinc/13/14/47/170131447.db2.gz CANHQCIKIYJZOR-QGDAWOFLSA-N 0 0 268.338 1.438 40 30 CDEBRN COc1cc(C#N)cc(Br)c1OCC(N)=O ZINC000006180854 170181078 /nfs/dbraw/zinc/18/10/78/170181078.db2.gz VRZQJRYTHLHBMI-UHFFFAOYSA-N 0 0 285.097 1.193 40 30 CDEBRN COc1cc(/C(C)=N/NC(N)=S)cc(OC)c1OC ZINC000013111640 170532375 /nfs/dbraw/zinc/53/23/75/170532375.db2.gz MAUDBTSCSBAQQG-VGOFMYFVSA-N 0 0 283.353 1.270 40 30 CDEBRN CC(=O)C(=NN=c1[nH]ccs1)C(=O)c1ccccc1 ZINC000016138723 170688787 /nfs/dbraw/zinc/68/87/87/170688787.db2.gz JXCPNOGUCDVYTC-PTNGSMBKSA-N 0 0 273.317 1.805 40 30 CDEBRN C[C@H](NC(=O)c1ccc(C#N)cc1)c1cnn(C)c1 ZINC000027919006 171538347 /nfs/dbraw/zinc/53/83/47/171538347.db2.gz UTMZQKBKHWDPJJ-JTQLQIEISA-N 0 0 254.293 1.783 40 30 CDEBRN COCCc1nnc(NC(=O)c2cccc(C#N)c2)o1 ZINC000075154664 176666673 /nfs/dbraw/zinc/66/66/73/176666673.db2.gz PELUFJCYHCIKJR-UHFFFAOYSA-N 0 0 272.264 1.382 40 30 CDEBRN CS(=O)(=O)[C@H]1CCC[C@H](Nc2nccnc2C#N)C1 ZINC000077235642 177236775 /nfs/dbraw/zinc/23/67/75/177236775.db2.gz VHZLSHNCOGJVTD-UWVGGRQHSA-N 0 0 280.353 1.116 40 30 CDEBRN Brc1ccc(/C=N\n2cnnc2)cc1 ZINC000032219915 276766868 /nfs/dbraw/zinc/76/68/68/276766868.db2.gz DNEVVDSOWJXLAW-ACAGNQJTSA-N 0 0 251.087 1.923 40 30 CDEBRN C=CCn1nnc(NC(=O)COc2ccc(CC)cc2)n1 ZINC000010148939 327741825 /nfs/dbraw/zinc/74/18/25/327741825.db2.gz PRCORWGOSSHLBH-UHFFFAOYSA-N 0 0 287.323 1.439 40 30 CDEBRN CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@@H]2C=C[C@H](O)C(C)(C)C(=O)O1 ZINC001772591328 1159181169 /nfs/dbraw/zinc/18/11/69/1159181169.db2.gz SVEGOFXIARNYNN-ZSLBOAEBSA-N 0 0 298.379 1.564 40 30 CDEBRN C#C[C@@H](NC(=O)NC[C@@H](C)Cn1cccn1)C(C)C ZINC000225590346 527277519 /nfs/dbraw/zinc/27/75/19/527277519.db2.gz YRLYHBCBRXUPII-CHWSQXEVSA-N 0 0 262.357 1.476 40 30 CDEBRN C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2C(=O)c1cnccn1 ZINC000096041336 185069040 /nfs/dbraw/zinc/06/90/40/185069040.db2.gz GCEMHUSRPDVHSW-IHRRRGAJSA-N 0 0 289.335 1.051 40 30 CDEBRN COC(=O)[C@H](c1cccc(C#N)c1)N1CCC(OC)CC1 ZINC000083132927 178339727 /nfs/dbraw/zinc/33/97/27/178339727.db2.gz XVRXGPRQDBHCAM-HNNXBMFYSA-N 0 0 288.347 1.883 40 30 CDEBRN CC(=O)/N=C1/C=C(NC(C)=O)C(=O)c2ccccc21 ZINC000104338676 185974218 /nfs/dbraw/zinc/97/42/18/185974218.db2.gz IPDPPISLQQOKEV-QINSGFPZSA-N 0 0 256.261 1.239 40 30 CDEBRN C=CCN1C(=O)C[C@@H]2[C@H]1CCN2Cc1csc(C)n1 ZINC000107251637 186164387 /nfs/dbraw/zinc/16/43/87/186164387.db2.gz VGAYUIJMRGYYBB-CHWSQXEVSA-N 0 0 277.393 1.813 40 30 CDEBRN Cc1[nH]c(=O)c(C#N)cc1-c1ccn2ccnc2c1 ZINC000100080204 362975251 /nfs/dbraw/zinc/97/52/51/362975251.db2.gz MPZGYNGREHCQCZ-UHFFFAOYSA-N 0 0 250.261 1.870 40 30 CDEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1C ZINC000256048679 350908697 /nfs/dbraw/zinc/90/86/97/350908697.db2.gz VMBTXHONYZUGPC-UHFFFAOYSA-N 0 0 296.378 1.508 40 30 CDEBRN CN1CCO[C@H]2CCN(C(=O)c3ccc(C#N)cc3)C[C@@H]21 ZINC000108534100 283026947 /nfs/dbraw/zinc/02/69/47/283026947.db2.gz VJVTYDGDFMLFHG-GJZGRUSLSA-N 0 0 285.347 1.103 40 30 CDEBRN COc1ccc(/C(C)=N\NC(N)=S)cc1OC ZINC000017191375 356457054 /nfs/dbraw/zinc/45/70/54/356457054.db2.gz IQLBAZRLMZKISH-QPEQYQDCSA-N 0 0 253.327 1.261 40 30 CDEBRN N#Cc1cc2c([n-]c1=O)CC[N@@H+](CCc1ccccc1)C2 ZINC000043404477 356642369 /nfs/dbraw/zinc/64/23/69/356642369.db2.gz JNTXREYPFBXGRS-UHFFFAOYSA-N 0 0 279.343 1.847 40 30 CDEBRN Cc1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1N ZINC000048399165 356806358 /nfs/dbraw/zinc/80/63/58/356806358.db2.gz BOXKYGAZLQONTP-UHFFFAOYSA-N 0 0 276.281 1.231 40 30 CDEBRN CS(=O)(=O)OC[C@@H]1CC[N@H+](Cc2ccccc2)C1 ZINC000034289923 356811551 /nfs/dbraw/zinc/81/15/51/356811551.db2.gz XOKVLWYBGMRAFA-CYBMUJFWSA-N 0 0 269.366 1.485 40 30 CDEBRN C=CCNC(=O)[C@H](C)N(Cc1ccccc1)C(C)=O ZINC000222743193 358018876 /nfs/dbraw/zinc/01/88/76/358018876.db2.gz SAXATLFGSWPDDQ-LBPRGKRZSA-N 0 0 260.337 1.726 40 30 CDEBRN Cc1ccc2[nH]cc(NC(=O)NCC#N)c(=O)c2c1 ZINC000013565940 366477544 /nfs/dbraw/zinc/47/75/44/366477544.db2.gz BADUJWPJJWUPHT-UHFFFAOYSA-N 0 0 256.265 1.482 40 30 CDEBRN COCc1nn(Cc2cccc(F)c2)c(N)c1C#N ZINC000225841772 359501373 /nfs/dbraw/zinc/50/13/73/359501373.db2.gz KGWKJORGZRVUMQ-UHFFFAOYSA-N 0 0 260.272 1.671 40 30 CDEBRN CC1CCN(C(=O)[C@H](C#N)c2cc(Cl)ncn2)CC1 ZINC000225828894 359620089 /nfs/dbraw/zinc/62/00/89/359620089.db2.gz KJXAUBPQUSDSCZ-SNVBAGLBSA-N 0 0 278.743 1.996 40 30 CDEBRN NC(=S)N/N=C/c1ccc(N2CCCC2)c(F)c1 ZINC000409073117 363885290 /nfs/dbraw/zinc/88/52/90/363885290.db2.gz VCAUNTLGZSOGHQ-OVCLIPMQSA-N 0 0 266.345 1.593 40 30 CDEBRN CCn1cccc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409351724 364049105 /nfs/dbraw/zinc/04/91/05/364049105.db2.gz AIUYXERQSFSZCB-UHFFFAOYSA-N 0 0 282.303 1.806 40 30 CDEBRN Cc1noc(C)c1C(=O)Cn1nc(C)c(C)c(C#N)c1=O ZINC000330115610 202619791 /nfs/dbraw/zinc/61/97/91/202619791.db2.gz UGFNNFZZPSPRSX-UHFFFAOYSA-N 0 0 286.291 1.220 40 30 CDEBRN CC1(C)CC(=O)C(=C2N[C@H]3CCCC[C@@H]3N2)C(=O)C1 ZINC000105330998 364837882 /nfs/dbraw/zinc/83/78/82/364837882.db2.gz UTBXIMJXTRQLSU-UWVGGRQHSA-N 0 0 262.353 1.660 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218343235 367261044 /nfs/dbraw/zinc/26/10/44/367261044.db2.gz CMEVSIBETVSERF-GHMZBOCLSA-N 0 0 264.281 1.370 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000218465640 372829041 /nfs/dbraw/zinc/82/90/41/372829041.db2.gz JXIIPOOIDZFKMM-DCAQKATOSA-N 0 0 255.726 1.990 40 30 CDEBRN CCN(C(=O)ON1CCOCC1=O)c1ccccc1 ZINC000584578797 374030764 /nfs/dbraw/zinc/03/07/64/374030764.db2.gz CKYIRPLYQXXRRD-UHFFFAOYSA-N 0 0 264.281 1.423 40 30 CDEBRN C=C(C)COCCNC(=O)N1CCC[C@@H]1[C@H]1CCCO1 ZINC000225459956 374439304 /nfs/dbraw/zinc/43/93/04/374439304.db2.gz ZJRXSPCMXPDFBR-ZIAGYGMSSA-N 0 0 282.384 1.932 40 30 CDEBRN Cc1nnc(SCC(=O)Nc2ccc(C#N)cc2)o1 ZINC000020034060 374839087 /nfs/dbraw/zinc/83/90/87/374839087.db2.gz RHCFAROGHFQXPR-UHFFFAOYSA-N 0 0 274.305 1.981 40 30 CDEBRN C=CCCC(=O)N1CCCC[C@@H]1c1cc(C(N)=O)[nH]n1 ZINC000225552553 375162383 /nfs/dbraw/zinc/16/23/83/375162383.db2.gz FHGYKRFVSBGGHL-GFCCVEGCSA-N 0 0 276.340 1.528 40 30 CDEBRN C#C[C@@H](NC(=O)NCCC1(C)OCCO1)C(C)C ZINC000225594226 375170123 /nfs/dbraw/zinc/17/01/23/375170123.db2.gz BGSBAFAUKLNCSX-LLVKDONJSA-N 0 0 254.330 1.097 40 30 CDEBRN O=C(NO)[C@@H]1CCc2cc(Br)ccc2O1 ZINC000217595499 375682858 /nfs/dbraw/zinc/68/28/58/375682858.db2.gz YSRZXCMTULHXRI-VIFPVBQESA-N 0 0 272.098 1.648 40 30 CDEBRN O=c1ccnc(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)[nH]1 ZINC000005532897 256799658 /nfs/dbraw/zinc/79/96/58/256799658.db2.gz NRCNEDGJAOISFU-BHGNDXCJSA-N 0 0 251.311 1.491 40 30 CDEBRN C[C@H]([C@H](C)S(C)(=O)=O)N(C)Cc1ccccc1C#N ZINC000079097422 299615343 /nfs/dbraw/zinc/61/53/43/299615343.db2.gz HXIPDDSDHZJSGC-NEPJUHHUSA-N 0 0 280.393 1.812 40 30 CDEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@@H]4C=C[C@@H](O4)[C@H]3C2=O)cc1 ZINC000000179521 391333722 /nfs/dbraw/zinc/33/37/22/391333722.db2.gz CLFQIEKJOLDOEQ-MPZDIEGVSA-N 0 0 266.256 1.001 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(N)C#N)cc1 ZINC000252516236 392798313 /nfs/dbraw/zinc/79/83/13/392798313.db2.gz QQFSZSFNKUUEIF-RDBSUJKOSA-N 0 0 278.377 1.371 40 30 CDEBRN CC(C)[C@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168796 393233917 /nfs/dbraw/zinc/23/39/17/393233917.db2.gz MQRBTEXTXJWNHF-HOCLYGCPSA-N 0 0 275.348 1.488 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@]21C ZINC000004900012 170038048 /nfs/dbraw/zinc/03/80/48/170038048.db2.gz LLQCRTZROWMVOL-QMSFMSKCSA-N 0 0 262.305 1.390 40 30 CDEBRN C/C(=N\OCC(=O)Nc1nccs1)c1nccs1 ZINC000005517070 170107226 /nfs/dbraw/zinc/10/72/26/170107226.db2.gz HSZPEYXKFRKRES-VGOFMYFVSA-N 0 0 282.350 1.979 40 30 CDEBRN O=C1CSC(=S)N1/N=C/c1ccccc1[N+](=O)[O-] ZINC000006473559 170203786 /nfs/dbraw/zinc/20/37/86/170203786.db2.gz JSCOCBVAYBHCNO-VZUCSPMQSA-N 0 0 281.318 1.789 40 30 CDEBRN C/C(=N/N=C1\NC(=O)[C@H](C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000009189485 170365800 /nfs/dbraw/zinc/36/58/00/170365800.db2.gz DENILIYOMZVVQY-DPVXPKBMSA-N 0 0 292.320 1.926 40 30 CDEBRN C#CCOC(=O)[C@H]1OC(=O)[C@@H](CCCCC)[C@H]1C ZINC000012652378 170502389 /nfs/dbraw/zinc/50/23/89/170502389.db2.gz XEZYHXQIKRHOBL-WOPDTQHZSA-N 0 0 252.310 1.921 40 30 CDEBRN N#Cc1ccccc1Cn1nc(-c2cccnc2)oc1=O ZINC000013565810 170563607 /nfs/dbraw/zinc/56/36/07/170563607.db2.gz AWIYWTVJJAQEPC-UHFFFAOYSA-N 0 0 278.271 1.818 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@@H]1CO ZINC000035458674 172207336 /nfs/dbraw/zinc/20/73/36/172207336.db2.gz QXTBAOJTASJFAD-NLRBGTRBSA-N 0 0 252.354 1.927 40 30 biogenic,in-vitro CDEBRN C=CCNC(=O)c1cnc(N2CCCC2)nc1COC ZINC000072265508 176352109 /nfs/dbraw/zinc/35/21/09/176352109.db2.gz UAPUYSQTRAZFEY-UHFFFAOYSA-N 0 0 276.340 1.139 40 30 CDEBRN C=CCCC(=O)N[C@@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000076377920 177012694 /nfs/dbraw/zinc/01/26/94/177012694.db2.gz WYAOGJJIBNCEOK-MNOVXSKESA-N 0 0 259.371 1.425 40 30 CDEBRN COc1ccc(C)nc1[NH+]=C([O-])N1CCn2ncnc2C1 ZINC000329929990 227989066 /nfs/dbraw/zinc/98/90/66/227989066.db2.gz OBKXOTVTVBYSQW-UHFFFAOYSA-N 0 0 288.311 1.051 40 30 CDEBRN C[C@H](C1CC1)n1cc(NC(=O)N[C@H]2[C@@H]3COC[C@@H]32)cn1 ZINC000330326675 228147983 /nfs/dbraw/zinc/14/79/83/228147983.db2.gz KGQZCBCDDGZGLQ-KMLBCRHOSA-N 0 0 276.340 1.634 40 30 CDEBRN C#CC(=O)C[C@H](NC(=O)OC(C)(C)C)C(=O)OC(C)(C)C ZINC000083259230 260302359 /nfs/dbraw/zinc/30/23/59/260302359.db2.gz WGVBLRKTVUHDAU-NSHDSACASA-N 0 0 297.351 1.814 40 30 CDEBRN N#CCSc1nnc(-c2cc3ccccn3n2)o1 ZINC000046087234 423942528 /nfs/dbraw/zinc/94/25/28/423942528.db2.gz CSXGOVJKAXTSJP-UHFFFAOYSA-N 0 0 257.278 2.000 40 30 CDEBRN C=C(C)[C@H]1CC(=O)[C@@]2(C)[C@@H](C1)OC(=O)[C@H]2C(=O)OCC ZINC000005707481 277800356 /nfs/dbraw/zinc/80/03/56/277800356.db2.gz HGERLTUMYDBEAD-NFOTXUCKSA-N 0 0 280.320 1.653 40 30 CDEBRN C=CCNC(=O)[C@@H]1C=CCN1C(=O)c1ccc(F)cc1 ZINC000019016064 277870518 /nfs/dbraw/zinc/87/05/18/277870518.db2.gz LJQBXDACMCXIGJ-ZDUSSCGKSA-N 0 0 274.295 1.509 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000072467760 327110904 /nfs/dbraw/zinc/11/09/04/327110904.db2.gz GJTQNRWCBHINSX-CYBMUJFWSA-N 0 0 299.290 1.529 40 30 CDEBRN OC[C@@H](O)[C@@H](O)CN=Nc1cc(Cl)ccc1Cl ZINC000004946079 534379996 /nfs/dbraw/zinc/37/99/96/534379996.db2.gz YKZITUWWSXOTOH-URMJJGNFSA-N 0 0 279.123 1.105 40 30 CDEBRN COC(=O)C(=NC(=O)C(F)(F)F)C(F)(F)F ZINC000256124622 522746227 /nfs/dbraw/zinc/74/62/27/522746227.db2.gz XVAPGVSZBZOUTQ-UHFFFAOYSA-N 0 0 251.082 1.252 40 30 CDEBRN CC1=C2[C@H]3OC(=O)[C@@H](C)[C@@H]3[C@@H](O)C[C@@]2(C)C=CC1=O ZINC000004098025 560195185 /nfs/dbraw/zinc/19/51/85/560195185.db2.gz LUHMMHZLDLBAKX-DBIGVJDZSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN COc1ccc(/C=C2\C(=O)ON=C2C)cc1[N+](=O)[O-] ZINC000096193679 778037676 /nfs/dbraw/zinc/03/76/76/778037676.db2.gz RWZLWQNRKZVGPL-UITAMQMPSA-N 0 0 262.221 1.920 40 30 CDEBRN CCN(CC)c1nn(-c2cccc([N+](=O)[O-])c2)nc1C#N ZINC000256046124 350907986 /nfs/dbraw/zinc/90/79/86/350907986.db2.gz CXAYKUFZEGCDTA-UHFFFAOYSA-N 0 0 286.295 1.893 40 30 CDEBRN CN1CCN(c2nn(-c3ccc(F)cc3)nc2C#N)CC1 ZINC000256047565 350907996 /nfs/dbraw/zinc/90/79/96/350907996.db2.gz NDIVDKKWGZMKLF-UHFFFAOYSA-N 0 0 286.314 1.030 40 30 CDEBRN N#Cc1ccc(C(=O)Cn2cc([N+](=O)[O-])cn2)cc1 ZINC000048032628 356044248 /nfs/dbraw/zinc/04/42/48/356044248.db2.gz AEBMPOIRBGXNGQ-UHFFFAOYSA-N 0 0 256.221 1.546 40 30 CDEBRN CC1=CC(=O)C2=C(C)C[C@@H](O)[C@@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000003894280 356012748 /nfs/dbraw/zinc/01/27/48/356012748.db2.gz YMUOZXZDDBRJEP-QBWSDTANSA-N 0 0 262.305 1.390 40 30 CDEBRN CC1(C)OC(=O)C(N=Nc2cccc([N+](=O)[O-])c2)C(=O)O1 ZINC000004293273 356025899 /nfs/dbraw/zinc/02/58/99/356025899.db2.gz NPIOYVGEUAPVCY-UHFFFAOYSA-N 0 0 293.235 1.199 40 30 CDEBRN COc1ccc(/C=N\N=C2/NC(=O)[C@@H](C)S2)cc1 ZINC000013547939 356348841 /nfs/dbraw/zinc/34/88/41/356348841.db2.gz YZXLPFUAOLUXCX-CWWTZMIASA-N 0 0 263.322 1.637 40 30 CDEBRN C=C(C)CNC(=O)Nc1ccc(-n2cnnn2)c(C)c1 ZINC000156417687 356816661 /nfs/dbraw/zinc/81/66/61/356816661.db2.gz NYJGLXBXCCKNPR-UHFFFAOYSA-N 0 0 272.312 1.668 40 30 CDEBRN CCC/C(=N\OCC)[C@@H]1C(=O)CC[C@H](C(=O)OC)C1=O ZINC000103542058 358926313 /nfs/dbraw/zinc/92/63/13/358926313.db2.gz UJBBPEOBBWTTJS-ORXOHMEUSA-N 0 0 283.324 1.516 40 30 CDEBRN CCOC(=O)c1[nH]c(/C=N/O)c(C(=O)OCC)c1C ZINC000104324652 358955103 /nfs/dbraw/zinc/95/51/03/358955103.db2.gz JBZLTBJTJCXALF-AWNIVKPZSA-N 0 0 268.269 1.485 40 30 CDEBRN C[C@](O)(C#Cc1ccccc1)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000248266223 361325793 /nfs/dbraw/zinc/32/57/93/361325793.db2.gz DXQYIMQYFZAODR-HOCLYGCPSA-N 0 0 273.332 1.338 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218383393 366921388 /nfs/dbraw/zinc/92/13/88/366921388.db2.gz NPSRTNPMWNEEAL-VWYCJHECSA-N 0 0 270.741 1.071 40 30 CDEBRN N#Cc1csc(CCNC(=O)c2ccccc2)n1 ZINC000001727111 370827515 /nfs/dbraw/zinc/82/75/15/370827515.db2.gz XWKJXJMAQXHKRT-UHFFFAOYSA-N 0 0 257.318 1.987 40 30 CDEBRN C#CCNC(=O)c1c(-c2ccc(F)cc2)noc1[C@H](C)O ZINC000225435092 374390561 /nfs/dbraw/zinc/39/05/61/374390561.db2.gz AVBUTKBPCXCLFQ-VIFPVBQESA-N 0 0 288.278 1.897 40 30 biogenic,in-vitro CDEBRN N#Cc1ccc(Cn2cc(C3OCCO3)nn2)cc1 ZINC000216748633 375464896 /nfs/dbraw/zinc/46/48/96/375464896.db2.gz BSDNKJUBUVBGOR-UHFFFAOYSA-N 0 0 256.265 1.243 40 30 CDEBRN N#CC1(C#N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217995437 375773331 /nfs/dbraw/zinc/77/33/31/375773331.db2.gz NHWHCEXOWCZCHW-SNVBAGLBSA-N 0 0 266.709 1.920 40 30 CDEBRN CCOC[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009646 375776894 /nfs/dbraw/zinc/77/68/94/375776894.db2.gz WVEDPEDNPMUKOU-HZSPNIEDSA-N 0 0 279.361 1.743 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C=O ZINC000218419646 375829790 /nfs/dbraw/zinc/82/97/90/375829790.db2.gz GVRNVDHOBMXLIR-WOPDTQHZSA-N 0 0 283.736 1.559 40 30 CDEBRN O=C(NCc1noc(C2CC2)n1)[C@@H]1CCCOC1 ZINC000328946240 376017641 /nfs/dbraw/zinc/01/76/41/376017641.db2.gz JXWXFJQTSRYLAW-SECBINFHSA-N 0 0 251.286 1.830 40 30 CDEBRN O[C@@H](CO/N=C1/CCc2ccccc21)CN1CCOCC1 ZINC000104273361 285307458 /nfs/dbraw/zinc/30/74/58/285307458.db2.gz FOBBIJINXQJVPL-UPTRSRDDSA-N 0 0 290.363 1.047 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)C1(C#N)C#N ZINC000218317246 130767952 /nfs/dbraw/zinc/76/79/52/130767952.db2.gz DMSOOTCJXPLFTR-QWRGUYRKSA-N 0 0 280.736 1.884 40 30 CDEBRN C=CCNC(=S)Nc1nc(OC)cc(C(F)(F)F)n1 ZINC000225925927 130818422 /nfs/dbraw/zinc/81/84/22/130818422.db2.gz XFAQRKJJWYJDKJ-UHFFFAOYSA-N 0 0 292.286 1.976 40 30 CDEBRN NC1=C(c2ccccc2)C(=O)C(N)=C(c2ccccc2)C1=O ZINC000001703801 392713206 /nfs/dbraw/zinc/71/32/06/392713206.db2.gz XQXGWUYPCDMNSW-UHFFFAOYSA-N 0 0 290.322 1.878 40 30 CDEBRN C=CC[NH2+]Cc1cccc(OCC)c1OCC(=O)[O-] ZINC000062716977 392802542 /nfs/dbraw/zinc/80/25/42/392802542.db2.gz WBDGELUJZIMWIG-UHFFFAOYSA-N 0 0 265.309 1.824 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)C3=CC(=O)[C@H](O)[C@@]3(C)C[C@H]12 ZINC000096295993 393174433 /nfs/dbraw/zinc/17/44/33/393174433.db2.gz DYBGVZNCIXACSP-XZOKFZFXSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000225662672 393197518 /nfs/dbraw/zinc/19/75/18/393197518.db2.gz UDXWYMJCYDRWFS-YNEHKIRRSA-N 0 0 281.308 1.435 40 30 CDEBRN CCOC(=O)[C@H]1C(=O)O[C@@]2(CCOC(C)(C)C2)[C@@H]1C#N ZINC000100741196 285930710 /nfs/dbraw/zinc/93/07/10/285930710.db2.gz LHLUYJVQNYEOKY-ISTVAULSSA-N 0 0 281.308 1.190 40 30 CDEBRN N#CNC(=N)CSc1nc2c(cc1C#N)CCCC2 ZINC000004719102 170004669 /nfs/dbraw/zinc/00/46/69/170004669.db2.gz BDVZSDAMBUEGKI-UHFFFAOYSA-N 0 0 271.349 1.762 40 30 CDEBRN CCn1c(NN)nc(-c2ccc(OC)cc2)c(C#N)c1=O ZINC000005508771 170105532 /nfs/dbraw/zinc/10/55/32/170105532.db2.gz QPCJYGVMRZBUDB-UHFFFAOYSA-N 0 0 285.307 1.096 40 30 CDEBRN COC(=O)C(=O)[C@H](C#N)c1ccc(OC)c(OC)c1 ZINC000006411710 170199130 /nfs/dbraw/zinc/19/91/30/170199130.db2.gz DVYUQOSXRYPMMT-SECBINFHSA-N 0 0 263.249 1.053 40 30 CDEBRN COC(N)=NS(=O)(=O)c1ccc2ccccc2c1 ZINC000006792642 170244301 /nfs/dbraw/zinc/24/43/01/170244301.db2.gz VYRZDGNHJYNWAJ-UHFFFAOYSA-N 0 0 264.306 1.490 40 30 CDEBRN N#CCOc1ccccc1C=NNC(=N)c1ccccn1 ZINC000006863672 170250969 /nfs/dbraw/zinc/25/09/69/170250969.db2.gz UHZIAPBUINOGSC-YBFXNURJSA-N 0 0 279.303 1.723 40 30 CDEBRN C[S@@](=O)CCNC(=O)Nc1ccc(C#N)cc1 ZINC000035311681 172122976 /nfs/dbraw/zinc/12/29/76/172122976.db2.gz ZREYTJLBVZKZOL-KRWDZBQOSA-N 0 0 251.311 1.058 40 30 CDEBRN CC(C)=C1C[C@]2(CO)C(=CC1=O)CC[C@@H](O)[C@H]2C ZINC000077257610 177245350 /nfs/dbraw/zinc/24/53/50/177245350.db2.gz VXPARNCTMSWSHF-CQROYNQRSA-N 0 0 250.338 1.847 40 30 biogenic,in-vitro CDEBRN CCc1occc1C(=O)NC[C@@H]1CC[C@@H](C(=O)N(C)C)O1 ZINC000331190505 264157421 /nfs/dbraw/zinc/15/74/21/264157421.db2.gz QNMMUNJWQLNDAD-GWCFXTLKSA-N 0 0 294.351 1.782 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccco1 ZINC000096057827 276906017 /nfs/dbraw/zinc/90/60/17/276906017.db2.gz LBKSAWWKKNZJOB-OUCADQQQSA-N 0 0 277.320 1.854 40 30 CDEBRN C=C[C@]1(C)C[C@H](O)[C@H]2C(=C)C(=O)O[C@@H]2[C@H]1C(=C)CO ZINC000031156904 276927354 /nfs/dbraw/zinc/92/73/54/276927354.db2.gz GQBRDBUFLQZZBP-IHWVXMPCSA-N 0 0 264.321 1.206 40 30 biogenic,in-vitro CDEBRN CC[C@H](C#N)N(C)c1nc(NC(C)C)nc(OC)n1 ZINC000255190297 328119207 /nfs/dbraw/zinc/11/92/07/328119207.db2.gz WGXUPHBGKCTXIW-SECBINFHSA-N 0 0 264.333 1.439 40 30 CDEBRN Oc1ccc(Br)cc1C=Nn1cncn1 ZINC000254486071 334476003 /nfs/dbraw/zinc/47/60/03/334476003.db2.gz TZHBWWKWEXIKOA-UHFFFAOYSA-N 0 0 267.086 1.628 40 30 CDEBRN COC(=O)C(N=Nc1cccc(C)c1)C(=O)OC ZINC000105252223 1174699401 /nfs/dbraw/zinc/69/94/01/1174699401.db2.gz IOKVUCNWOKKMHM-UHFFFAOYSA-N 0 0 250.254 1.109 40 30 CDEBRN C=CCN1C(=O)CCC[C@]12CCCN(C(=O)COC)C2 ZINC000096050025 185075089 /nfs/dbraw/zinc/07/50/89/185075089.db2.gz YMRCFFDKZBZEEJ-OAHLLOKOSA-N 0 0 280.368 1.193 40 30 CDEBRN COC(=O)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N ZINC000255189224 345256916 /nfs/dbraw/zinc/25/69/16/345256916.db2.gz OMSSIXJBBGLLDY-RISCZKNCSA-N 0 0 251.245 1.500 40 30 CDEBRN N#Cc1ccc(C(=O)OCC(=O)Nc2ccccn2)c(F)c1 ZINC000007099903 348733370 /nfs/dbraw/zinc/73/33/70/348733370.db2.gz GHYPZDQZCLBLIX-UHFFFAOYSA-N 0 0 299.261 1.888 40 30 CDEBRN N#Cc1nn(-c2cccc(Cl)c2)nc1N1CCOCC1 ZINC000256047396 350908048 /nfs/dbraw/zinc/90/80/48/350908048.db2.gz MIQSPLQOZJSINZ-UHFFFAOYSA-N 0 0 289.726 1.629 40 30 CDEBRN CCc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1 ZINC000256045961 350908317 /nfs/dbraw/zinc/90/83/17/350908317.db2.gz BZBZBYSOYIJXDF-UHFFFAOYSA-N 0 0 296.378 1.453 40 30 CDEBRN COC1=C(C(=O)c2ccc(OC)c(OC)c2)COC1=O ZINC000001595299 355941339 /nfs/dbraw/zinc/94/13/39/355941339.db2.gz IPWZOQOYOCSVTC-UHFFFAOYSA-N 0 0 278.260 1.344 40 30 CDEBRN CCN(CC)C(=O)Oc1ccc(/C=N/NC(N)=S)nc1 ZINC000017062144 356452916 /nfs/dbraw/zinc/45/29/16/356452916.db2.gz VEKSMJODPSKSQR-VIZOYTHASA-N 0 0 295.368 1.089 40 30 CDEBRN COc1cc2c(cc1OC)C(=NNc1ccccn1)C(=O)N2 ZINC000223737482 359450800 /nfs/dbraw/zinc/45/08/00/359450800.db2.gz SGWJMQNBKVHBQO-UHFFFAOYSA-N 0 0 298.302 1.867 40 30 CDEBRN C/N=C1/S/C(=C/c2ccc3c(c2)OCCO3)C(=O)N1C ZINC000408928836 363697745 /nfs/dbraw/zinc/69/77/45/363697745.db2.gz FCXHLQJZDXNSMX-CCQVQAEASA-N 0 0 290.344 1.990 40 30 CDEBRN Cc1ocnc1CNC(=O)N[C@H](C)[C@H]1CCCOC1 ZINC000329379939 361494098 /nfs/dbraw/zinc/49/40/98/361494098.db2.gz NGRHLBJCZFOJAO-KOLCDFICSA-N 0 0 267.329 1.802 40 30 CDEBRN C=CC[C@H](NC(=O)Cc1ccccc1)C(=O)OCC ZINC000002048697 361493055 /nfs/dbraw/zinc/49/30/55/361493055.db2.gz YCTLQJKLYIIJDN-ZDUSSCGKSA-N 0 0 261.321 1.853 40 30 CDEBRN CCC[C@H]1O[C@@]2(C)OC3=NC(=N)[C@](C#N)([C@@H]2C)[C@@]31C#N ZINC000004425172 283989293 /nfs/dbraw/zinc/98/92/93/283989293.db2.gz FCLWDICVGNBMKO-YDPIIYCHSA-N 0 0 272.308 1.977 40 30 CDEBRN Cn1nc(C#N)c2c1CN(C(=O)c1ccsc1)CCC2 ZINC000096254414 375067374 /nfs/dbraw/zinc/06/73/74/375067374.db2.gz ZYLWFOVMWGBGOU-UHFFFAOYSA-N 0 0 286.360 1.942 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000225656798 375177689 /nfs/dbraw/zinc/17/76/89/375177689.db2.gz YCMZQHZMGAQGRY-SDDRHHMPSA-N 0 0 283.736 1.559 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218380420 375820438 /nfs/dbraw/zinc/82/04/38/375820438.db2.gz BZERMNYEBIPVMC-MXWKQRLJSA-N 0 0 270.741 1.071 40 30 CDEBRN S=C(N/N=C/c1ccc(Cl)cc1)N1CCOCC1 ZINC000000350993 169614472 /nfs/dbraw/zinc/61/44/72/169614472.db2.gz MNHGSIUSDLWUBY-NTEUORMPSA-N 0 0 283.784 1.881 40 30 CDEBRN Cc1ccc(C(=O)Nc2nnnn2C)cc1[N+](=O)[O-] ZINC000000514938 169660165 /nfs/dbraw/zinc/66/01/65/169660165.db2.gz GGOICFMHCGNTOW-UHFFFAOYSA-N 0 0 262.229 1.063 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1ccc(Cl)cc1 ZINC000225664765 256699880 /nfs/dbraw/zinc/69/98/80/256699880.db2.gz COSXVMMEHCTKAV-HBNTYKKESA-N 0 0 258.726 1.666 40 30 CDEBRN C=CCn1cc(/C=N/NC(N)=S)c2ccccc21 ZINC000103701327 256801086 /nfs/dbraw/zinc/80/10/86/256801086.db2.gz SGZGGXLANPSXNK-OVCLIPMQSA-N 0 0 258.350 1.994 40 30 CDEBRN N#Cc1cn(CC2CC2)cc(Br)c1=O ZINC000096510539 390531417 /nfs/dbraw/zinc/53/14/17/390531417.db2.gz PDGNBLRERZEOJF-UHFFFAOYSA-N 0 0 253.099 1.892 40 30 CDEBRN COc1ccc(/C(=N\[O-])[C@H](C)S(C)(=O)=O)cc1 ZINC000096524505 390538605 /nfs/dbraw/zinc/53/86/05/390538605.db2.gz ADGDBWXLOYRQEL-WYNUBKAASA-N 0 0 257.311 1.307 40 30 CDEBRN CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1ccc([N+](=O)[O-])cc1 ZINC000096524517 390538613 /nfs/dbraw/zinc/53/86/13/390538613.db2.gz JVHBHHOSGOUJSY-WYNUBKAASA-N 0 0 286.309 1.596 40 30 CDEBRN Cc1ccc(C(=O)C2=C3NCCN3[C@@](C)(O)CC2)cc1 ZINC000034524371 391921426 /nfs/dbraw/zinc/92/14/26/391921426.db2.gz RLDRWTUQSBMBCR-INIZCTEOSA-N 0 0 272.348 1.797 40 30 CDEBRN Cc1cccc(/C=N/NS(=O)(=O)c2ccccc2)n1 ZINC000059474492 392018531 /nfs/dbraw/zinc/01/85/31/392018531.db2.gz GLNXIVWYACKOGY-GXDHUFHOSA-N 0 0 275.333 1.702 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000218318266 130767450 /nfs/dbraw/zinc/76/74/50/130767450.db2.gz CXCDZQGYXJZECS-QWRGUYRKSA-N 0 0 280.736 1.884 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218380586 130768781 /nfs/dbraw/zinc/76/87/81/130768781.db2.gz BZERMNYEBIPVMC-AXFHLTTASA-N 0 0 270.741 1.071 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1ccc(OC)cc1 ZINC000252514558 392796778 /nfs/dbraw/zinc/79/67/78/392796778.db2.gz CWCPONGNOLOZNW-YNEHKIRRSA-N 0 0 268.334 1.411 40 30 CDEBRN CCOC(=O)C=C(C)NNS(=O)(=O)c1ccc(C)cc1 ZINC000004963290 170046156 /nfs/dbraw/zinc/04/61/56/170046156.db2.gz OKOCJGPSMJXEBE-KAMYIIQDSA-N 0 0 298.364 1.602 40 30 CDEBRN COc1ccc([C@@H]2N(C=O)C[C@]34C[C@]23C=CC(=O)C4)cc1O ZINC000005085164 170064890 /nfs/dbraw/zinc/06/48/90/170064890.db2.gz VPBCOANKAOMTIB-YESZJQIVSA-N 0 0 299.326 1.819 40 30 CDEBRN [O-][n+]1onc2ccc(C=NNc3ccccc3)cc21 ZINC000005224490 170077580 /nfs/dbraw/zinc/07/75/80/170077580.db2.gz RLKAWHAKDPIYSO-NTEUORMPSA-N 0 0 254.249 1.907 40 30 CDEBRN C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@]3(C)CCC(C)(C)[C@H]3[C@@]12O ZINC000005410980 170095910 /nfs/dbraw/zinc/09/59/10/170095910.db2.gz MSSZYRMGVCIJLX-NBVFDPJVSA-N 0 0 252.354 1.472 40 30 CDEBRN COc1ccc(/C(C)=N\NC(N)=S)c(OC)c1 ZINC000005503006 170105067 /nfs/dbraw/zinc/10/50/67/170105067.db2.gz SDIDOEAFBZUEAS-QPEQYQDCSA-N 0 0 253.327 1.261 40 30 CDEBRN N#CCCN(CCC#N)C(=O)CC1(O)CCCCC1 ZINC000073030550 260164840 /nfs/dbraw/zinc/16/48/40/260164840.db2.gz KGSFDJLLLMCPPY-UHFFFAOYSA-N 0 0 263.341 1.728 40 30 CDEBRN Cc1cc2c(s1)c1cnn(CC#N)c(=O)c1n2C ZINC000013564600 280689404 /nfs/dbraw/zinc/68/94/04/280689404.db2.gz FSDKWIAQIGUGSZ-UHFFFAOYSA-N 0 0 258.306 1.782 40 30 CDEBRN C[C@H]1CC[C@@H](CCC(=O)N2CCOC[C@@H]2C#N)O1 ZINC000096449705 533693923 /nfs/dbraw/zinc/69/39/23/533693923.db2.gz MBQAYGPUGYWCAI-SRVKXCTJSA-N 0 0 252.314 1.085 40 30 CDEBRN NC1O[C@H](c2cccc(Br)c2)C(=O)C1=O ZINC000103606105 483289997 /nfs/dbraw/zinc/28/99/97/483289997.db2.gz LWGRVFXDZMPSCJ-SECBINFHSA-N 0 0 270.082 1.775 40 30 CDEBRN C=CCNC(=O)Nc1ccc(CN2CCOC2=O)cc1 ZINC000059358099 518911008 /nfs/dbraw/zinc/91/10/08/518911008.db2.gz KANJUNGIMQJOTD-UHFFFAOYSA-N 0 0 275.308 1.946 40 30 CDEBRN COc1ccc(C/C(N)=N\O)cc1Br ZINC000049596198 523864918 /nfs/dbraw/zinc/86/49/18/523864918.db2.gz YVLVPYKHWGSIRL-UHFFFAOYSA-N 0 0 259.103 1.747 40 30 CDEBRN N#CCC(=O)N1CCO[C@@H](c2ccc(F)c(F)c2)C1 ZINC000153739205 526441654 /nfs/dbraw/zinc/44/16/54/526441654.db2.gz VCOJRNXVQKCAPC-GFCCVEGCSA-N 0 0 266.247 1.778 40 30 CDEBRN C/C(=C\CNc1ncnc2c1ncn2CCC#N)CO ZINC000016958739 527522885 /nfs/dbraw/zinc/52/28/85/527522885.db2.gz DCVCQYZTZWDEHV-XCVCLJGOSA-N 0 0 272.312 1.090 40 30 CDEBRN N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccccc2)C1 ZINC000225799101 538438694 /nfs/dbraw/zinc/43/86/94/538438694.db2.gz BKTCQVFTPHVEKG-CYBMUJFWSA-N 0 0 294.314 1.642 40 30 CDEBRN CCOC(=O)C1CCN(c2ccc(N)cc2C#N)CC1 ZINC000140337621 342563966 /nfs/dbraw/zinc/56/39/66/342563966.db2.gz KIUALFDOCCZYMV-UHFFFAOYSA-N 0 0 273.336 1.920 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C#N ZINC000218130607 362540473 /nfs/dbraw/zinc/54/04/73/362540473.db2.gz ZNGLPYVIUIMOSE-ZHAHWJHGSA-N 0 0 265.290 1.065 40 30 CDEBRN CCc1ccccc1-n1nc(C#N)c(N2CCOCC2)n1 ZINC000256046298 350907932 /nfs/dbraw/zinc/90/79/32/350907932.db2.gz FBEVOCJWNRBNRD-UHFFFAOYSA-N 0 0 283.335 1.538 40 30 CDEBRN COc1ccccc1NC(=O)C(=CNC(=[NH2+])[S-])C(C)=O ZINC000016958468 356449596 /nfs/dbraw/zinc/44/95/96/356449596.db2.gz QGNTUJSBSTYHCR-CLFYSBASSA-N 0 0 293.348 1.351 40 30 CDEBRN O=C1NN(Cc2ccc(Br)cc2)NO1 ZINC000017105064 356453770 /nfs/dbraw/zinc/45/37/70/356453770.db2.gz PZNQDOFCEFVAMM-UHFFFAOYSA-N 0 0 258.075 1.326 40 30 CDEBRN CN(C)[C@H]1C=C(c2ccccc2)OS(=O)(=O)C1 ZINC000031768679 356769308 /nfs/dbraw/zinc/76/93/08/356769308.db2.gz NBTQMOIUYUHZKF-NSHDSACASA-N 0 0 253.323 1.318 40 30 CDEBRN O=C(ON1C(=O)CCC1=O)c1ccc2ncccc2c1 ZINC000100362809 358828167 /nfs/dbraw/zinc/82/81/67/358828167.db2.gz ZKDWFZXTRVTFRR-UHFFFAOYSA-N 0 0 270.244 1.456 40 30 CDEBRN CCCCCCCCNC(=O)CSc1nnnn1C ZINC000100944065 358837748 /nfs/dbraw/zinc/83/77/48/358837748.db2.gz OJFIKTZYEHMOHQ-UHFFFAOYSA-N 0 0 285.417 1.779 40 30 CDEBRN COc1ccc(S(=O)(=O)N2CCC(C#N)CC2)cc1 ZINC000032126631 359676580 /nfs/dbraw/zinc/67/65/80/359676580.db2.gz MASSRZWIFVTNRH-UHFFFAOYSA-N 0 0 280.349 1.619 40 30 CDEBRN COC(=O)[C@@H](c1cccc(C#N)c1)N1CCC(OC)CC1 ZINC000083132930 291276274 /nfs/dbraw/zinc/27/62/74/291276274.db2.gz XVRXGPRQDBHCAM-OAHLLOKOSA-N 0 0 288.347 1.883 40 30 CDEBRN C[C@]12C=C[C@H](O1)[C@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000005677710 291435264 /nfs/dbraw/zinc/43/52/64/291435264.db2.gz NPSXBASVMDRWRN-VPWBDBDCSA-N 0 0 280.283 1.391 40 30 CDEBRN CCOc1cc(C#N)cc(N)c1OCC(=O)N(C)C ZINC000223703391 370072903 /nfs/dbraw/zinc/07/29/03/370072903.db2.gz OOKYWTOBKHUXMM-UHFFFAOYSA-N 0 0 263.297 1.006 40 30 CDEBRN COc1cc(OC)nc(Nc2ccc(N)cc2C#N)n1 ZINC000408712735 374111287 /nfs/dbraw/zinc/11/12/87/374111287.db2.gz MAJMXHKOLDZFIW-UHFFFAOYSA-N 0 0 271.280 1.691 40 30 CDEBRN C=C(Br)CSC[C@H](NC(C)=O)C(=O)OC ZINC000225446446 374408424 /nfs/dbraw/zinc/40/84/24/374408424.db2.gz JVHXCBXQBBIQHC-QMMMGPOBSA-N 0 0 296.186 1.306 40 30 CDEBRN N#Cc1ccc([N+](=O)[O-])cc1OCCN1CCOCC1 ZINC000031923675 375852977 /nfs/dbraw/zinc/85/29/77/375852977.db2.gz OUSMBXFLQOXBAT-UHFFFAOYSA-N 0 0 277.280 1.177 40 30 CDEBRN C=CCOC[C@]12CCCO[C@H]1CCN(C(=O)COC)C2 ZINC000096056932 378357253 /nfs/dbraw/zinc/35/72/53/378357253.db2.gz DKKIXORRJZIRDZ-DZGCQCFKSA-N 0 0 283.368 1.233 40 30 CDEBRN COC(=O)[C@H]1[C@H](c2ccccc2)CC(=O)N(C)[C@]1(C)C#N ZINC000003846705 390150135 /nfs/dbraw/zinc/15/01/35/390150135.db2.gz MJWXFVHRRPFWRM-JGGQBBKZSA-N 0 0 286.331 1.704 40 30 CDEBRN C/C(=N/NC(=S)N1CCC(C)CC1)c1cccc[n+]1[O-] ZINC000005496963 390162837 /nfs/dbraw/zinc/16/28/37/390162837.db2.gz JGFRIWORXOTYSQ-QINSGFPZSA-N 0 0 292.408 1.650 40 30 CDEBRN NC(=O)C(=NNc1cccnc1)c1nc2ccccc2s1 ZINC000368147606 390863934 /nfs/dbraw/zinc/86/39/34/390863934.db2.gz HNXSCSLMIHGZJY-UHFFFAOYSA-N 0 0 297.343 1.993 40 30 CDEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 ZINC000096042027 391766047 /nfs/dbraw/zinc/76/60/47/391766047.db2.gz GCEMHUSRPDVHSW-MELADBBJSA-N 0 0 289.335 1.051 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)C1(C#N)C#N ZINC000218316196 130767916 /nfs/dbraw/zinc/76/79/16/130767916.db2.gz FGRCBSZIXJWATR-STQMWFEESA-N 0 0 274.345 1.929 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000252514452 392796982 /nfs/dbraw/zinc/79/69/82/392796982.db2.gz CMFZPBWFDROWEW-YRGRVCCFSA-N 0 0 293.344 1.270 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225665819 393196652 /nfs/dbraw/zinc/19/66/52/393196652.db2.gz DOMIWJIYVUDXMQ-JHJVBQTASA-N 0 0 252.335 1.575 40 30 CDEBRN COc1ccc(/C=N/NC(=S)NC(C)C)cc1OC ZINC000003270434 169874470 /nfs/dbraw/zinc/87/44/70/169874470.db2.gz GEAMFRXOSFSXHJ-RIYZIHGNSA-N 0 0 281.381 1.910 40 30 CDEBRN C/C(=N\NC(=S)N1CCCC[C@@H]1C)c1cccc[n+]1[O-] ZINC000005496052 170104296 /nfs/dbraw/zinc/10/42/96/170104296.db2.gz JQXKSWRJMSLJTQ-NUFCYMDASA-N 0 0 292.408 1.793 40 30 CDEBRN C=CCn1nnc(NC(=O)c2ccc(OC(C)C)cc2)n1 ZINC000010010738 170394719 /nfs/dbraw/zinc/39/47/19/170394719.db2.gz XTXVOJXYPRKXEC-UHFFFAOYSA-N 0 0 287.323 1.899 40 30 CDEBRN N#C[C@@H]1CCCC[C@@H]1OC(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000078612158 177359891 /nfs/dbraw/zinc/35/98/91/177359891.db2.gz MIEISUASJIOAKR-SRVKXCTJSA-N 0 0 285.365 1.437 40 30 CDEBRN COC[C@@H](O)CN(C)c1nc(C(F)(F)F)ccc1C#N ZINC000078834272 177395737 /nfs/dbraw/zinc/39/57/37/177395737.db2.gz ZRMZLPLHARBAOZ-VIFPVBQESA-N 0 0 289.257 1.416 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](C[C@@H]12)C(C)=CC(=O)[C@H]3O ZINC000100064486 276877508 /nfs/dbraw/zinc/87/75/08/276877508.db2.gz XAFJIIZCMNHLRS-KHBBOIOASA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN Cc1nn2c(nnc(C#N)c2N)c1-c1cccs1 ZINC000102004538 279217326 /nfs/dbraw/zinc/21/73/26/279217326.db2.gz ZMPJXASSCBXZKD-UHFFFAOYSA-N 0 0 256.294 1.445 40 30 CDEBRN CC[C@H]1CN(C(=O)C2CC2)CC[C@H]1CC(=O)N(C)CC#N ZINC000005413888 288256023 /nfs/dbraw/zinc/25/60/23/288256023.db2.gz HGGYFQFKFKTWEG-JSGCOSHPSA-N 0 0 291.395 1.643 40 30 biogenic,in-vitro CDEBRN NC1=C([N+](=O)[O-])[C@@H](c2ccco2)C2=C(CCCC2=O)O1 ZINC000005581848 295209730 /nfs/dbraw/zinc/20/97/30/295209730.db2.gz IPPVEFFEMWREPN-NSHDSACASA-N 0 0 276.248 1.805 40 30 CDEBRN COC(=O)[C@@]1(NC(=O)OC(C)(C)C)C[C@@H](CC#N)C1 ZINC001542984492 967258579 /nfs/dbraw/zinc/25/85/79/967258579.db2.gz YYPSUVOPYPVQHB-GMZHKTEUSA-N 0 0 268.313 1.747 40 30 CDEBRN C#CCOc1ccc(C(=S)N2CCOCC2)cc1OC ZINC000006229920 342494108 /nfs/dbraw/zinc/49/41/08/342494108.db2.gz UQRIDBFKBBQXQP-UHFFFAOYSA-N 0 0 291.372 1.715 40 30 CDEBRN COC(=O)[C@@H](c1cccc(C#N)c1)N1CC[C@H](CCO)C1 ZINC000083211752 178357265 /nfs/dbraw/zinc/35/72/65/178357265.db2.gz IAPGGSWZQLEHQH-IUODEOHRSA-N 0 0 288.347 1.477 40 30 CDEBRN Cn1c(C#N)cc(N)c1N1CCN(c2ccccc2)CC1 ZINC000225870057 136585187 /nfs/dbraw/zinc/58/51/87/136585187.db2.gz OCDGIAHJXPMIBV-UHFFFAOYSA-N 0 0 281.363 1.806 40 30 CDEBRN CCOC(=O)c1cc(C#N)c(=O)n2c1NC1(CCCC1)N2 ZINC000005461393 363146434 /nfs/dbraw/zinc/14/64/34/363146434.db2.gz FTMODVFCOUQAOX-UHFFFAOYSA-N 0 0 288.307 1.136 40 30 CDEBRN CO[C@@]1(C)C[C@H](NS(=O)(=O)CCCCC#N)C1(C)C ZINC000074975633 366121241 /nfs/dbraw/zinc/12/12/41/366121241.db2.gz ORIYUBOPAPVMED-AAEUAGOBSA-N 0 0 288.413 1.803 40 30 CDEBRN N#CNC(=N)NC(=O)C=CC=Cc1ccc(Cl)cc1 ZINC000031601698 356766622 /nfs/dbraw/zinc/76/66/22/356766622.db2.gz XCVDKNVIGXOIHY-TZFCGSKZSA-N 0 0 274.711 1.821 40 30 CDEBRN Cc1nn(CCC#N)c(=O)c2cc3sccc3n21 ZINC000013565479 366476605 /nfs/dbraw/zinc/47/66/05/366476605.db2.gz UXILOZCAAZLIKC-UHFFFAOYSA-N 0 0 258.306 1.933 40 30 CDEBRN C=CCNC(=O)[C@@H]1C=CCN1C(=O)c1ccc(OC)cc1 ZINC000012141861 361266086 /nfs/dbraw/zinc/26/60/86/361266086.db2.gz VEHJMEVGCQKQTM-AWEZNQCLSA-N 0 0 286.331 1.378 40 30 CDEBRN C#C[C@](C)(CC)NS(=O)(=O)c1cc(OC)ccc1OC ZINC000000033682 361438657 /nfs/dbraw/zinc/43/86/57/361438657.db2.gz ZDLHNILWKGLVIO-CQSZACIVSA-N 0 0 297.376 1.784 40 30 CDEBRN COC[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218394127 367165805 /nfs/dbraw/zinc/16/58/05/367165805.db2.gz DTFSJTGCNVNYAY-AGIUHOORSA-N 0 0 283.324 1.492 40 30 CDEBRN Cn1c(C#N)cc(N)c1Oc1ccc2c(c1)OCO2 ZINC000225886040 375226017 /nfs/dbraw/zinc/22/60/17/375226017.db2.gz XNIFCPYOVSZTBP-UHFFFAOYSA-N 0 0 257.249 2.000 40 30 CDEBRN C=C[C@H]1[C@H]2N=CC[C@@H]1C[C@H]2[C@H](O)C1=c2ccccc2=NCC1 ZINC000064218999 378358750 /nfs/dbraw/zinc/35/87/50/378358750.db2.gz MVQZXXXBHKJVLF-KTOBFBLQSA-N 0 0 294.398 1.503 40 30 CDEBRN C=CCOC[C@@H]1Cn2nccc2CN(C(=O)CCOC)C1 ZINC000096189049 378370824 /nfs/dbraw/zinc/37/08/24/378370824.db2.gz SBVIIERNLSQFFT-ZDUSSCGKSA-N 0 0 293.367 1.081 40 30 CDEBRN C[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccccc3C#N)C(=O)[C@@H]12 ZINC000101359604 378385205 /nfs/dbraw/zinc/38/52/05/378385205.db2.gz IUJJKQHHRIGGGK-AZQPONJRSA-N 0 0 294.310 1.781 40 30 CDEBRN COc1cc(OC)c(OC)cc1COC[C@@H]1CO1 ZINC000095096189 256745147 /nfs/dbraw/zinc/74/51/47/256745147.db2.gz VFUFDQXQRPGMOQ-SNVBAGLBSA-N 0 0 254.282 1.628 40 30 CDEBRN Cc1ccc(S(=O)(=O)O[C@@H]2CCCN(C)C2)cc1 ZINC000034432790 390408751 /nfs/dbraw/zinc/40/87/51/390408751.db2.gz ZCBNKLBOYPCYSS-GFCCVEGCSA-N 0 0 269.366 1.795 40 30 CDEBRN Cc1nc(I)ccc1/C=N/O ZINC000072219667 390622886 /nfs/dbraw/zinc/62/28/86/390622886.db2.gz NUGZDHNLWBFEPT-RUDMXATFSA-N 0 0 262.050 1.803 40 30 CDEBRN C=CCO[C@@H]1CO[C@]2(C1)CCCN(C(=O)c1ccno1)C2 ZINC000096223586 390982962 /nfs/dbraw/zinc/98/29/62/390982962.db2.gz NVBRCDUZUJDOIM-WFASDCNBSA-N 0 0 292.335 1.641 40 30 CDEBRN C#CC1(OC[C@@H](O)CN2C[C@@H](C)O[C@H](C)C2)CCCCC1 ZINC000012419838 391138503 /nfs/dbraw/zinc/13/85/03/391138503.db2.gz YFFWGZAYVYKKBR-OAGGEKHMSA-N 0 0 295.423 1.809 40 30 CDEBRN COc1ccc(CCNC(=O)C2(C#N)CC2)cc1OC ZINC000049026634 391478430 /nfs/dbraw/zinc/47/84/30/391478430.db2.gz RZWJCGVFBHQSFK-UHFFFAOYSA-N 0 0 274.320 1.666 40 30 CDEBRN CCOC[C@@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218411543 130768817 /nfs/dbraw/zinc/76/88/17/130768817.db2.gz VXUOCSCKCWWYRI-IHRRRGAJSA-N 0 0 297.351 1.883 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1cccc(Cl)c1 ZINC000225664516 393197730 /nfs/dbraw/zinc/19/77/30/393197730.db2.gz VVACXPSTSWILHC-GMTAPVOTSA-N 0 0 258.726 1.666 40 30 CDEBRN CC(=CC(=O)Nc1ccc([N+](=O)[O-])cc1)NNC(N)=S ZINC000004587810 169988013 /nfs/dbraw/zinc/98/80/13/169988013.db2.gz XFIAIEPMLAPSGN-VGOFMYFVSA-N 0 0 295.324 1.133 40 30 CDEBRN CCCOC(=O)[C@@H](S)[C@H](S)C(=O)OCCC ZINC000005497176 170104896 /nfs/dbraw/zinc/10/48/96/170104896.db2.gz DLHAHKNSMQRENV-YUMQZZPRSA-N 0 0 266.384 1.490 40 30 CDEBRN C=CC[C@@]1([C@H](C)CCC)C(=O)NC(=S)N(C)C1=O ZINC000005560784 170113452 /nfs/dbraw/zinc/11/34/52/170113452.db2.gz UGYQKRNDEUWFCM-NOZJJQNGSA-N 0 0 268.382 1.858 40 30 CDEBRN Cn1nnnc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000006861572 170250650 /nfs/dbraw/zinc/25/06/50/170250650.db2.gz NEIRLVKHTHHQHR-UHFFFAOYSA-N 0 0 282.647 1.408 40 30 CDEBRN N#C[C@H](NCC1(O)CCCCC1)[C@H](O)c1ccccc1 ZINC000031760395 171646209 /nfs/dbraw/zinc/64/62/09/171646209.db2.gz HQIWYIIVNUKTEZ-LSDHHAIUSA-N 0 0 274.364 1.897 40 30 CDEBRN C=CCNC(=O)c1cc(Sc2ncccn2)ccn1 ZINC000072243502 176349621 /nfs/dbraw/zinc/34/96/21/176349621.db2.gz AJRGQIJFJSLMKY-UHFFFAOYSA-N 0 0 272.333 1.939 40 30 CDEBRN Cc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1N ZINC000022024859 262265201 /nfs/dbraw/zinc/26/52/01/262265201.db2.gz KFFXRGCPYFFGSQ-UHFFFAOYSA-N 0 0 276.281 1.231 40 30 CDEBRN C=C1C(=O)N2c3ccccc3C(C)(C)[C@]2(S)C(=O)N1C ZINC000005395362 276877154 /nfs/dbraw/zinc/87/71/54/276877154.db2.gz JALVYQJDUCJTQG-OAHLLOKOSA-N 0 0 288.372 1.923 40 30 CDEBRN CC#CC#C/C=C1/C=C[C@]2(OC=C[C@H]2OC(C)=O)O1 ZINC000033938106 277922685 /nfs/dbraw/zinc/92/26/85/277922685.db2.gz XQVRVLVORPSYNU-YGTTZKIMSA-N 0 0 256.257 1.655 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C=O ZINC000218419724 333111897 /nfs/dbraw/zinc/11/18/97/333111897.db2.gz GVRNVDHOBMXLIR-TUAOUCFPSA-N 0 0 283.736 1.559 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)CO ZINC000218338411 333131144 /nfs/dbraw/zinc/13/11/44/333131144.db2.gz UJLSAFIAEVIAHP-UTUOFQBUSA-N 0 0 285.752 1.353 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc2c(c1)OCO2 ZINC000006050403 482651226 /nfs/dbraw/zinc/65/12/26/482651226.db2.gz PILSJDGXQKURHK-CQSZACIVSA-N 0 0 298.302 1.349 40 30 CDEBRN C/C(=N/NC(N)=S)C(=O)Nc1ccc(C)cc1 ZINC000068572191 518451941 /nfs/dbraw/zinc/45/19/41/518451941.db2.gz VCCZTWLPLIRGLD-ZSOIEALJSA-N 0 0 250.327 1.143 40 30 CDEBRN Cc1ccccc1N1CCO[S@@](=O)O[C@H](C)C1 ZINC000005579777 230369652 /nfs/dbraw/zinc/36/96/52/230369652.db2.gz ZEFAQTXNCVWLBC-DIFFPNOSSA-N 0 0 255.339 1.815 40 30 CDEBRN COCc1cc(C)n(CC(=O)OC(C)C)c(=O)c1C#N ZINC000408603387 230407339 /nfs/dbraw/zinc/40/73/39/230407339.db2.gz GHWJDYOYOCOJED-UHFFFAOYSA-N 0 0 278.308 1.126 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1cccc(O)c1 ZINC000409353199 230413569 /nfs/dbraw/zinc/41/35/69/230413569.db2.gz YYXLXDFCJILTNB-UHFFFAOYSA-N 0 0 281.271 1.690 40 30 CDEBRN CCc1nnc(N=NCc2ccc(OC)c(OC)c2)n1N ZINC000111918019 230394090 /nfs/dbraw/zinc/39/40/90/230394090.db2.gz HOGLINASCMDMIJ-OVCLIPMQSA-N 0 0 290.327 1.018 40 30 CDEBRN CCNC(=S)N/N=C/c1cn(C)c2ccccc12 ZINC000169884997 398217996 /nfs/dbraw/zinc/21/79/96/398217996.db2.gz VHVABRBDCRFNFQ-OVCLIPMQSA-N 0 0 260.366 1.996 40 30 CDEBRN Cc1cc(N2CCCC2)c(F)cc1/C=N/NC(N)=S ZINC000033743536 345052118 /nfs/dbraw/zinc/05/21/18/345052118.db2.gz FQHQIQAMWRLWSJ-LZYBPNLTSA-N 0 0 280.372 1.901 40 30 CDEBRN Ic1cccc(C=Nc2nn[nH]n2)c1 ZINC000104954603 186035415 /nfs/dbraw/zinc/03/54/15/186035415.db2.gz WPYRCSLJZDPICN-BJMVGYQFSA-N 0 0 299.075 1.555 40 30 CDEBRN COc1cc(C)c(/C=N/NC(N)=S)cc1OC ZINC000408547979 355980432 /nfs/dbraw/zinc/98/04/32/355980432.db2.gz BHJNTAQLDPLORS-AWNIVKPZSA-N 0 0 253.327 1.179 40 30 CDEBRN O=C1C=C(Nc2ccccn2)C(=O)C=C1Nc1ccccn1 ZINC000001718257 355949714 /nfs/dbraw/zinc/94/97/14/355949714.db2.gz OIJLWEWMCMCQBB-UHFFFAOYSA-N 0 0 292.298 1.920 40 30 CDEBRN C#CCNC(=O)Nc1c[nH]c2cc(Cl)ccc2c1=O ZINC000013565964 366477882 /nfs/dbraw/zinc/47/78/82/366477882.db2.gz VTILQQOYPIBKOB-UHFFFAOYSA-N 0 0 275.695 1.936 40 30 CDEBRN O=C1N/C(=N/CCCO)S/C1=C\c1ccccc1F ZINC000618255316 364034055 /nfs/dbraw/zinc/03/40/55/364034055.db2.gz WSHCHUHIRBWFNW-FLIBITNWSA-N 0 0 280.324 1.768 40 30 CDEBRN CCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000514941 364187412 /nfs/dbraw/zinc/18/74/12/364187412.db2.gz WLBOLZCEJRKGSQ-UHFFFAOYSA-N 0 0 262.229 1.238 40 30 CDEBRN C=C(C)CN1CCN(S(=O)(=O)c2ccccc2)CC1 ZINC000028051496 364846702 /nfs/dbraw/zinc/84/67/02/364846702.db2.gz WOXSIBVFQYWVKV-UHFFFAOYSA-N 0 0 280.393 1.569 40 30 CDEBRN CN1C(=O)CS[C@H]1c1cn(Cc2ccccc2C#N)nn1 ZINC000216751961 189706145 /nfs/dbraw/zinc/70/61/45/189706145.db2.gz HFYBZIQASGBHKM-AWEZNQCLSA-N 0 0 299.359 1.402 40 30 CDEBRN N#Cc1c(=O)n(-c2ccccc2)cnc1N1CCCC1 ZINC000001645583 370339801 /nfs/dbraw/zinc/33/98/01/370339801.db2.gz IZTJVZBYMUNPAN-UHFFFAOYSA-N 0 0 266.304 1.704 40 30 CDEBRN C=CCn1c(-c2ccc(O)cc2)nn(CO)c1=S ZINC000027532673 373730473 /nfs/dbraw/zinc/73/04/73/373730473.db2.gz PWBLXVXUHUNRCV-UHFFFAOYSA-N 0 0 263.322 1.922 40 30 CDEBRN N#CCN(C1CC1)[C@H]1CCN(CC(F)(F)F)C1=O ZINC000078921949 374741917 /nfs/dbraw/zinc/74/19/17/374741917.db2.gz USPGDRVRYLWSJK-VIFPVBQESA-N 0 0 261.247 1.138 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@H]1C=O ZINC000218651684 374954170 /nfs/dbraw/zinc/95/41/70/374954170.db2.gz YBBDUTHAQPKKSK-GRYCIOLGSA-N 0 0 256.298 1.541 40 30 CDEBRN Cn1nc(C#N)c2c1CN(Cc1ccco1)CCC2 ZINC000096254403 375067578 /nfs/dbraw/zinc/06/75/78/375067578.db2.gz MHAOKOULDFIWFL-UHFFFAOYSA-N 0 0 256.309 1.833 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(Cl)cc1 ZINC000218590826 375858448 /nfs/dbraw/zinc/85/84/48/375858448.db2.gz COSXVMMEHCTKAV-GARJFASQSA-N 0 0 258.726 1.666 40 30 CDEBRN O=C1CS/C(=N/N=C2\C(=O)Nc3ccc(Cl)cc32)N1 ZINC000005865613 296341730 /nfs/dbraw/zinc/34/17/30/296341730.db2.gz VXNBOBZMXOAWCG-UHFFFAOYSA-N 0 0 294.723 1.215 40 30 CDEBRN O=C1[C@@H]2CC/C(=N/O)C[C@H]2C(=O)N1C1CCCCC1 ZINC000106894695 296417525 /nfs/dbraw/zinc/41/75/25/296417525.db2.gz BCRFUBDKKLLIST-OCTNGBJJSA-N 0 0 264.325 1.934 40 30 CDEBRN CCOc1cc(CN=Nc2nncn2N)cc(Cl)c1O ZINC000005718470 390164112 /nfs/dbraw/zinc/16/41/12/390164112.db2.gz WPLGAQPUBWOXNV-LHHJGKSTSA-N 0 0 296.718 1.196 40 30 CDEBRN C=CCN1c2ccc(N)cc2C2(CCOCC2)C1=O ZINC000306144825 391360809 /nfs/dbraw/zinc/36/08/09/391360809.db2.gz ZPPIOXCWGJDRRD-UHFFFAOYSA-N 0 0 258.321 1.850 40 30 CDEBRN Cc1ccccc1[C@@H](C#N)NC(=O)CCCn1cncn1 ZINC000079049698 391516116 /nfs/dbraw/zinc/51/61/16/391516116.db2.gz JKRMMBFMDGAMTK-CQSZACIVSA-N 0 0 283.335 1.748 40 30 CDEBRN N#CCN1CC(Br)=C(Br)C1=O ZINC000217579595 130762269 /nfs/dbraw/zinc/76/22/69/130762269.db2.gz AYFQURASPWKKNU-UHFFFAOYSA-N 0 0 279.919 1.354 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)C1(C#N)C#N ZINC000218019681 130765005 /nfs/dbraw/zinc/76/50/05/130765005.db2.gz JQGUAXFDHNVIBF-RYUDHWBXSA-N 0 0 260.318 1.621 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)C1(C#N)C#N ZINC000218316051 130768070 /nfs/dbraw/zinc/76/80/70/130768070.db2.gz FGRCBSZIXJWATR-OLZOCXBDSA-N 0 0 274.345 1.929 40 30 CDEBRN Cc1ccc(-c2ccc(C#N)c(=O)n2CC(=O)N(C)C)cc1 ZINC000005000839 292030295 /nfs/dbraw/zinc/03/02/95/292030295.db2.gz XBMYORULOMIEHC-UHFFFAOYSA-N 0 0 295.342 1.784 40 30 CDEBRN CCSC(=S)N/N=C1/c2ccccc2N(C)C1=O ZINC000006001375 170167155 /nfs/dbraw/zinc/16/71/55/170167155.db2.gz IPMRQGNJMIYYIW-RAXLEYEMSA-N 0 0 279.390 1.995 40 30 CDEBRN CC1=CC(=O)[C@H]2C(C)(C)[C@@H](O)CC[C@]2(C)[C@]1(O)CO ZINC000035454916 172206853 /nfs/dbraw/zinc/20/68/53/172206853.db2.gz YMOQABSTCGJNMC-JURCDPSOSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN NC(=S)N/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000038190256 174136045 /nfs/dbraw/zinc/13/60/45/174136045.db2.gz CVNGADVURLUDMA-ZSOIEALJSA-N 0 0 293.352 1.362 40 30 CDEBRN COC(=O)Cn1c(C)c(Br)cc1C#N ZINC000078405590 177338509 /nfs/dbraw/zinc/33/85/09/177338509.db2.gz JSWVKEFGXZPOEC-UHFFFAOYSA-N 0 0 257.087 1.604 40 30 CDEBRN CNC(=O)[C@H](C#N)C(=O)C[C@@H](C)c1ccccc1OC ZINC000078411077 177339256 /nfs/dbraw/zinc/33/92/56/177339256.db2.gz KRBRDHHQWUYVAG-ZYHUDNBSSA-N 0 0 274.320 1.644 40 30 CDEBRN N#Cc1cccnc1NCCOC(=O)c1cc(C2CC2)[nH]n1 ZINC000078984961 177411698 /nfs/dbraw/zinc/41/16/98/177411698.db2.gz IQYBPEKGKFQCOV-UHFFFAOYSA-N 0 0 297.318 1.823 40 30 CDEBRN COC[C@H](CO)NC(=O)c1c(C)[nH]nc1C(C)C ZINC000330907901 264074680 /nfs/dbraw/zinc/07/46/80/264074680.db2.gz TVULVGLGCCTLHE-VIFPVBQESA-N 0 0 255.318 1.153 40 30 CDEBRN CN(C)S(=O)(=O)N(CC#N)Cc1sccc1Cl ZINC000331244098 264178114 /nfs/dbraw/zinc/17/81/14/264178114.db2.gz QGTMRTKXJDKCNL-UHFFFAOYSA-N 0 0 293.801 1.533 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1cccc([N+](=O)[O-])c1 ZINC000006634386 482652047 /nfs/dbraw/zinc/65/20/47/482652047.db2.gz BNDSYBMTOPVMBC-LBPRGKRZSA-N 0 0 290.279 1.398 40 30 CDEBRN C/C(=N/NC(N)=S)C(=S)Nc1ccccc1 ZINC000068572203 518450983 /nfs/dbraw/zinc/45/09/83/518450983.db2.gz ADAOUTUSDGIMAK-QPEQYQDCSA-N 0 0 252.368 1.635 40 30 CDEBRN C=CCNC(=O)C(=O)NCc1ccc(OC(C)C)cc1 ZINC000408709321 526522959 /nfs/dbraw/zinc/52/29/59/526522959.db2.gz ZNZBJGJHPJCDFD-UHFFFAOYSA-N 0 0 276.336 1.392 40 30 CDEBRN C=CCO[C@H]1CC[C@H]2[C@@H]1OCCN2Cc1cnn(C)c1 ZINC000096041330 185068821 /nfs/dbraw/zinc/06/88/21/185068821.db2.gz YXNJZOJFTPYZQY-KKUMJFAQSA-N 0 0 277.368 1.355 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc(OC)c(C)c1OC ZINC000033772595 345052864 /nfs/dbraw/zinc/05/28/64/345052864.db2.gz PSEGQOAJPMSGAZ-OVCLIPMQSA-N 0 0 281.381 1.830 40 30 CDEBRN Cn1c(N)c(/N=C/c2ccc(Cl)cc2)c(=O)n(C)c1=O ZINC000018211992 282575575 /nfs/dbraw/zinc/57/55/75/282575575.db2.gz MVGWMMWPCGCRKR-FRKPEAEDSA-N 0 0 292.726 1.070 40 30 CDEBRN CCOc1ccc(-c2nnn(CCC#N)n2)cc1OC ZINC000004183751 363205416 /nfs/dbraw/zinc/20/54/16/363205416.db2.gz GUGMZDHODZSQSN-UHFFFAOYSA-N 0 0 273.296 1.661 40 30 CDEBRN O=C(COc1ccc2ccccc2c1)ON1C(=O)CCC1=O ZINC000000155706 355892027 /nfs/dbraw/zinc/89/20/27/355892027.db2.gz CUSRGDOKYSVDPX-UHFFFAOYSA-N 0 0 299.282 1.826 40 30 CDEBRN COc1ccc([C@@H]2N=C(NC#N)NC(C)=C2C(C)=O)cc1 ZINC000408729539 356128058 /nfs/dbraw/zinc/12/80/58/356128058.db2.gz CGNYMVUZRXMWSN-AWEZNQCLSA-N 0 0 284.319 1.629 40 30 CDEBRN CCCCCCCCNC(=O)C(=O)NCCCOC ZINC000408708339 356090295 /nfs/dbraw/zinc/09/02/95/356090295.db2.gz XVDLVFKEFBWXCE-UHFFFAOYSA-N 0 0 272.389 1.616 40 30 CDEBRN CN(/N=C(/C(=O)[O-])c1ccccc1)C1=[NH+]CCCCN1 ZINC000017258498 356458042 /nfs/dbraw/zinc/45/80/42/356458042.db2.gz YJPJUIPHUCYTBG-SFQUDFHCSA-N 0 0 274.324 1.147 40 30 CDEBRN COC(=O)c1n[nH]c(C)c1N=NN(C)CCC#N ZINC000018205977 356470103 /nfs/dbraw/zinc/47/01/03/356470103.db2.gz XZUIPIGSXPBROB-CCEZHUSRSA-N 0 0 250.262 1.349 40 30 CDEBRN COc1ccc([C@H]2[C@H](C#N)[C@H](C#N)N3CCCN23)cc1 ZINC000019169531 356476539 /nfs/dbraw/zinc/47/65/39/356476539.db2.gz KRVXHTQCDABARS-ILXRZTDVSA-N 0 0 268.320 1.705 40 30 CDEBRN C#CC(C)(C)NC(=O)N[C@H](O)C(Cl)(Cl)Cl ZINC000003161761 357523138 /nfs/dbraw/zinc/52/31/38/357523138.db2.gz IHDKXSXSQMVNJR-RXMQYKEDSA-N 0 0 273.547 1.386 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccccc1 ZINC000018086001 357879801 /nfs/dbraw/zinc/87/98/01/357879801.db2.gz UEYCPMVOJGAVRP-LBPRGKRZSA-N 0 0 256.261 1.495 40 30 CDEBRN C=CCOC(=O)[C@@H]1CC[C@H](O)CN1C(=O)OC(C)(C)C ZINC000098087704 358405785 /nfs/dbraw/zinc/40/57/85/358405785.db2.gz MBEOUBCIEQYYPD-QWRGUYRKSA-N 0 0 285.340 1.476 40 30 CDEBRN Cc1ccc(S(=O)(=O)N2CC3=CC(=O)C[C@@H]3C2)cc1 ZINC000100031022 358818996 /nfs/dbraw/zinc/81/89/96/358818996.db2.gz ZBHRQYUKMBPPAE-GFCCVEGCSA-N 0 0 277.345 1.515 40 30 CDEBRN Cn1nnnc1S[C@@H]1CCCCCC/C1=N/O ZINC000100965017 358837705 /nfs/dbraw/zinc/83/77/05/358837705.db2.gz DMIRMLMMOVEXNM-ZPBHHCQCSA-N 0 0 255.347 1.855 40 30 CDEBRN N#C[C@H](C(=O)N1CCCCC1)c1cc(Cl)ncn1 ZINC000225828853 359620454 /nfs/dbraw/zinc/62/04/54/359620454.db2.gz CNABEZXOJRXHJL-VIFPVBQESA-N 0 0 264.716 1.750 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218383480 367261001 /nfs/dbraw/zinc/26/10/01/367261001.db2.gz NPSRTNPMWNEEAL-AXFHLTTASA-N 0 0 270.741 1.071 40 30 CDEBRN Cc1ccc(N/N=C2/C(=O)OCCN2C)cc1Cl ZINC000012492298 373822496 /nfs/dbraw/zinc/82/24/96/373822496.db2.gz BTADWCPZJIPGEF-PTNGSMBKSA-N 0 0 267.716 1.862 40 30 CDEBRN Cc1c(N)cc(C#N)n1CC(=O)Nc1ccccc1 ZINC000225859619 375219617 /nfs/dbraw/zinc/21/96/17/375219617.db2.gz UEOWSHLNDVROGJ-UHFFFAOYSA-N 0 0 254.293 1.889 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@H]1C=O ZINC000218654644 375387436 /nfs/dbraw/zinc/38/74/36/375387436.db2.gz OIYBGDGTVSIQFH-GRYCIOLGSA-N 0 0 256.298 1.541 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(C)cc1 ZINC000242688579 256697943 /nfs/dbraw/zinc/69/79/43/256697943.db2.gz VTMKVEAUVVJMLN-JHJVBQTASA-N 0 0 252.335 1.711 40 30 CDEBRN CC(=CC(O)(C(F)(F)F)C(F)(F)F)NNC(N)=S ZINC000005854349 390165489 /nfs/dbraw/zinc/16/54/89/390165489.db2.gz TZLCLAJZJQCGIR-CQPUUCJISA-N 0 0 297.224 1.441 40 30 CDEBRN C#CCN(C(=O)[C@@H](C)S(=O)(=O)C(C)C)C1CCCCC1 ZINC000079039902 390946415 /nfs/dbraw/zinc/94/64/15/390946415.db2.gz DSRKMIGKUUIVNK-CYBMUJFWSA-N 0 0 299.436 1.993 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(F)cc1 ZINC000242723008 391944819 /nfs/dbraw/zinc/94/48/19/391944819.db2.gz YBBDUTHAQPKKSK-IJLUTSLNSA-N 0 0 256.298 1.541 40 30 CDEBRN COC[C@@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218068993 130766021 /nfs/dbraw/zinc/76/60/21/130766021.db2.gz QMQSEHIODDQHAI-IHRRRGAJSA-N 0 0 295.360 1.362 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O ZINC000218421345 130768317 /nfs/dbraw/zinc/76/83/17/130768317.db2.gz YCMZQHZMGAQGRY-WOPDTQHZSA-N 0 0 283.736 1.559 40 30 CDEBRN CO[C@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]21 ZINC000004530757 169978690 /nfs/dbraw/zinc/97/86/90/169978690.db2.gz HQTCRHINASMQOA-LHEWDLALSA-N 0 0 264.277 1.239 40 30 CDEBRN COc1ccc(/C=C\C(C)=N\NC(N)=S)cc1OC ZINC000005519338 170107441 /nfs/dbraw/zinc/10/74/41/170107441.db2.gz OFEYIKOYDNFBGI-PFKVQKCNSA-N 0 0 279.365 1.926 40 30 CDEBRN NC(N)=N/N=C/c1c(-c2ccccc2)nc2sccn12 ZINC000005647133 170123768 /nfs/dbraw/zinc/12/37/68/170123768.db2.gz KDBAPMXTNHFRIH-LZYBPNLTSA-N 0 0 284.348 1.670 40 30 CDEBRN C=CC[NH2+][C@H](CC(=O)Nc1cccc(Cl)c1)C(=O)[O-] ZINC000006312940 170190104 /nfs/dbraw/zinc/19/01/04/170190104.db2.gz HIAZLHKTURSTIP-LLVKDONJSA-N 0 0 282.727 1.897 40 30 CDEBRN CC(=CC(=O)Nc1cccc(Cl)c1C)N=NC(N)N ZINC000006483644 170204900 /nfs/dbraw/zinc/20/49/00/170204900.db2.gz ALBZJEQXIILZJS-REZTVBANSA-N 0 0 281.747 1.626 40 30 CDEBRN CC[C@]1(C)NC(=O)N(N=Cc2cccs2)C1=O ZINC000007987641 170312059 /nfs/dbraw/zinc/31/20/59/170312059.db2.gz NAEJTCLQDKHWSM-WBOGTDJTSA-N 0 0 251.311 1.803 40 30 CDEBRN COC(=O)C(=O)C=C(NN)c1ccc(Cl)cc1 ZINC000020120520 170998974 /nfs/dbraw/zinc/99/89/74/170998974.db2.gz QTHKOKUBWZNKCM-QGHFCHCFSA-N 0 0 254.673 1.618 40 30 CDEBRN N#Cc1cc(N)ccc1NCCCN1CCOCC1 ZINC000020135027 171022817 /nfs/dbraw/zinc/02/28/17/171022817.db2.gz XZEZYMMEWXQUEB-UHFFFAOYSA-N 0 0 260.341 1.275 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@]1(O)CO ZINC000035454923 172206920 /nfs/dbraw/zinc/20/69/20/172206920.db2.gz MMMVWBXLRFTTSV-DWZYQQQCSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN CCc1nnc(Sc2ccc(C#N)cc2[N+](=O)[O-])n1N ZINC000070462322 175943855 /nfs/dbraw/zinc/94/38/55/175943855.db2.gz HSSOBECNGOQCNX-UHFFFAOYSA-N 0 0 290.308 1.485 40 30 CDEBRN COC[C@H](O)CN(C)c1nc(C(F)(F)F)ccc1C#N ZINC000078834283 177396274 /nfs/dbraw/zinc/39/62/74/177396274.db2.gz ZRMZLPLHARBAOZ-SECBINFHSA-N 0 0 289.257 1.416 40 30 CDEBRN O=C1[C@@H]2CSCN2C(=O)N1CC#Cc1ccc(F)cc1 ZINC000334236093 263520729 /nfs/dbraw/zinc/52/07/29/263520729.db2.gz KXCNYNPXTZKDAL-LBPRGKRZSA-N 0 0 290.319 1.514 40 30 CDEBRN CC[C@@H](C)[C@@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000005317342 280118791 /nfs/dbraw/zinc/11/87/91/280118791.db2.gz VZRIGTXURHQRMG-FRFSOERESA-N 0 0 289.375 1.878 40 30 CDEBRN COc1cc(/C=C2\C(=O)ON=C2C)cc(OC)c1O ZINC000096193662 814384877 /nfs/dbraw/zinc/38/48/77/814384877.db2.gz MGCAIYAWWZTKKG-WTKPLQERSA-N 0 0 263.249 1.726 40 30 CDEBRN COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@H]2C#N)cc1 ZINC000218069522 362073496 /nfs/dbraw/zinc/07/34/96/362073496.db2.gz PZQIJACFBFWKMR-UTUOFQBUSA-N 0 0 251.307 1.345 40 30 CDEBRN CC(C)n1c2ccccc2nc1[C@@H](C)NCC(=O)NCC#N ZINC000162341411 342436297 /nfs/dbraw/zinc/43/62/97/342436297.db2.gz ULZWEYCQPJFNAT-GFCCVEGCSA-N 0 0 299.378 1.908 40 30 CDEBRN C/C(=N\Oc1ncnc2ccccc21)n1cncn1 ZINC000005829787 344032225 /nfs/dbraw/zinc/03/22/25/344032225.db2.gz XXBJCMQVPKFJNO-RQZCQDPDSA-N 0 0 254.253 1.482 40 30 CDEBRN CCc1ccccc1-n1nc(C#N)c(N2CCN(C)CC2)n1 ZINC000256046282 350908339 /nfs/dbraw/zinc/90/83/39/350908339.db2.gz DYBPYIZWLKHJPR-UHFFFAOYSA-N 0 0 296.378 1.453 40 30 CDEBRN N#Cc1cccc(C(=O)N2CCC(n3ccnn3)CC2)c1 ZINC000155576159 188215088 /nfs/dbraw/zinc/21/50/88/188215088.db2.gz DISHJFXWOLEXKR-UHFFFAOYSA-N 0 0 281.319 1.627 40 30 CDEBRN COC(=O)C12CC(C=O)(C1)CN2C(=O)OC(C)(C)C ZINC000575423869 356807525 /nfs/dbraw/zinc/80/75/25/356807525.db2.gz SGHKPHOLRLMPOG-UHFFFAOYSA-N 0 0 269.297 1.128 40 30 CDEBRN Oc1ccc(/C=N\NC(=S)Nc2cccnc2)nc1 ZINC000056645616 357345926 /nfs/dbraw/zinc/34/59/26/357345926.db2.gz AIOMOJQIZSJNIB-CHHVJCJISA-N 0 0 273.321 1.503 40 30 CDEBRN COc1cccc([C@H]2C(C(C)=O)=C(O)C(=O)N2CC#N)c1 ZINC000018058454 357877692 /nfs/dbraw/zinc/87/76/92/357877692.db2.gz DKTUTQLTWKSWDU-ZDUSSCGKSA-N 0 0 286.287 1.503 40 30 CDEBRN CCc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@H]1C ZINC000225858875 359624527 /nfs/dbraw/zinc/62/45/27/359624527.db2.gz CBBOJLYXXCLVEI-LLVKDONJSA-N 0 0 274.368 1.905 40 30 CDEBRN COC[C@H](C)Oc1c(N)cc(C#N)n1Cc1nccn1C ZINC000225877283 359627176 /nfs/dbraw/zinc/62/71/76/359627176.db2.gz IQOYRAIFVFJXMA-JTQLQIEISA-N 0 0 289.339 1.137 40 30 CDEBRN COc1cccc(C=NN2C(=O)CSC2=S)c1 ZINC000059402193 359816830 /nfs/dbraw/zinc/81/68/30/359816830.db2.gz HTVYSKUCRNOEJT-SDQBBNPISA-N 0 0 266.347 1.889 40 30 CDEBRN O=C(NO)c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000226289714 360460464 /nfs/dbraw/zinc/46/04/64/360460464.db2.gz GLJBSLAAFFJLQH-UHFFFAOYSA-N 0 0 251.242 1.314 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1c[nH]c2ccccc12 ZINC000223400709 361368129 /nfs/dbraw/zinc/36/81/29/361368129.db2.gz URPYCXGWSBNVRN-HNNXBMFYSA-N 0 0 297.358 1.961 40 30 CDEBRN CCOC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217975375 367259823 /nfs/dbraw/zinc/25/98/23/367259823.db2.gz FJNNAMOHPXTNHI-STQMWFEESA-N 0 0 265.334 1.779 40 30 CDEBRN C[C@H](C#N)NC(=O)CCn1c2ccccc2oc1=O ZINC000079297890 373954371 /nfs/dbraw/zinc/95/43/71/373954371.db2.gz KALXHGDTWLWUJO-SECBINFHSA-N 0 0 259.265 1.013 40 30 CDEBRN CC(=O)c1sc(NC(=O)CN(C)C)c(C#N)c1C ZINC000409384788 374132695 /nfs/dbraw/zinc/13/26/95/374132695.db2.gz DEZHCYKSRDDWSN-UHFFFAOYSA-N 0 0 265.338 1.631 40 30 CDEBRN C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1cccc2[nH]ccc21 ZINC000132111009 375402457 /nfs/dbraw/zinc/40/24/57/375402457.db2.gz JKZHGFDXHIKXSG-JTQLQIEISA-N 0 0 284.319 1.867 40 30 CDEBRN COc1cc(/C=C/C(=O)NCC#N)cc2c1OCCO2 ZINC000058158612 375676341 /nfs/dbraw/zinc/67/63/41/375676341.db2.gz KVZSTDNNJAAUTF-NSCUHMNNSA-N 0 0 274.276 1.119 40 30 CDEBRN CCOC[C@@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218407364 375829944 /nfs/dbraw/zinc/82/99/44/375829944.db2.gz GRZGBTZSNHDTCU-RDBSUJKOSA-N 0 0 297.351 1.883 40 30 CDEBRN CCOC(=O)C/C(=N\NC(N)=S)c1ccccc1 ZINC000005716642 256776605 /nfs/dbraw/zinc/77/66/05/256776605.db2.gz FKIUZAPHIGVHJL-GXDHUFHOSA-N 0 0 265.338 1.177 40 30 CDEBRN C=CCO[C@H]1CO[C@@]2(C1)CCCN(C(=O)c1ccno1)C2 ZINC000096223580 256806109 /nfs/dbraw/zinc/80/61/09/256806109.db2.gz NVBRCDUZUJDOIM-IUODEOHRSA-N 0 0 292.335 1.641 40 30 CDEBRN COCCCn1c(SCCCC#N)n[nH]c1=O ZINC000068898665 391157320 /nfs/dbraw/zinc/15/73/20/391157320.db2.gz UQHGHBJZNRZPAH-UHFFFAOYSA-N 0 0 256.331 1.004 40 30 CDEBRN COc1cccc(OC)c1CNC(=O)C1(C#N)CC1 ZINC000225991926 130819316 /nfs/dbraw/zinc/81/93/16/130819316.db2.gz INKFVCGGTNEYJI-UHFFFAOYSA-N 0 0 260.293 1.624 40 30 CDEBRN CCC[C@@H](C#N)NC(=O)c1cn(Cc2cccs2)nn1 ZINC000079867439 393141400 /nfs/dbraw/zinc/14/14/00/393141400.db2.gz NVEFRLRJCJHTBL-JTQLQIEISA-N 0 0 289.364 1.810 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(Cl)cc1C ZINC000003060090 169851725 /nfs/dbraw/zinc/85/17/25/169851725.db2.gz WPROGIMDCQZXIM-UHFFFAOYSA-N 0 0 252.701 1.889 40 30 CDEBRN C/C(=N/NC(=S)NCc1ccccc1)c1ncccn1 ZINC000005618712 170120716 /nfs/dbraw/zinc/12/07/16/170120716.db2.gz PAXLUFUOMQZBAR-WQRHYEAKSA-N 0 0 285.376 1.865 40 30 CDEBRN N=C(NN=Cc1ccc2ccccc2c1)c1nonc1N ZINC000005777832 170139600 /nfs/dbraw/zinc/13/96/00/170139600.db2.gz HMZHRZCMRIFOPK-CAOOACKPSA-N 0 0 280.291 1.544 40 30 CDEBRN S=C(NCc1ccccn1)N/N=C\c1ccccn1 ZINC000008652025 170343850 /nfs/dbraw/zinc/34/38/50/170343850.db2.gz BTFYMPJMYCNLRM-YVLHZVERSA-N 0 0 271.349 1.475 40 30 CDEBRN O=[N+]([O-])c1ccc(/C=N\NC2=CS(=O)(=O)C=C2)cc1 ZINC000031666976 171642995 /nfs/dbraw/zinc/64/29/95/171642995.db2.gz OTYDDSURXYVRIP-GHXNOFRVSA-N 0 0 279.277 1.302 40 30 CDEBRN CCc1occc1C(=O)NC[C@@H]1CC[C@H](C(=O)N(C)C)O1 ZINC000331190506 264157348 /nfs/dbraw/zinc/15/73/48/264157348.db2.gz QNMMUNJWQLNDAD-GXFFZTMASA-N 0 0 294.351 1.782 40 30 CDEBRN CCOC(=O)c1c(C)c2c(n1C)CC[C@H](C#N)C2=O ZINC000005218128 276296607 /nfs/dbraw/zinc/29/66/07/276296607.db2.gz RQCQGQBBOKCJIK-SECBINFHSA-N 0 0 260.293 1.779 40 30 CDEBRN COC1=C(Br)C(=O)c2ncccc2C1=O ZINC000001674813 277192070 /nfs/dbraw/zinc/19/20/70/277192070.db2.gz VFJSDBUJXJBRRA-UHFFFAOYSA-N 0 0 268.066 1.714 40 30 CDEBRN O=c1[nH]c(NN=Cc2ccco2)nc2ccccc12 ZINC000033642536 280386213 /nfs/dbraw/zinc/38/62/13/280386213.db2.gz SEWJPWPZDPBVTD-RIYZIHGNSA-N 0 0 254.249 1.962 40 30 CDEBRN N#C[C@@]12CC3(C[C@H]1CCC1(C2)OCCO1)OCCO3 ZINC000008655539 303165569 /nfs/dbraw/zinc/16/55/69/303165569.db2.gz GXEJPZLKSIVTHI-VXGBXAGGSA-N 0 0 265.309 1.576 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@]2(C#N)C=O)cc1 ZINC000218494399 333132712 /nfs/dbraw/zinc/13/27/12/333132712.db2.gz NEQHQCNJQXPKQZ-QLFBSQMISA-N 0 0 291.372 1.858 40 30 CDEBRN C[C@@H]1OCC[C@]1(C)NC(=O)Nc1cc(N(C)C)ncn1 ZINC000329503969 534205068 /nfs/dbraw/zinc/20/50/68/534205068.db2.gz IFGLLYFWMRBLMH-ZANVPECISA-N 0 0 279.344 1.245 40 30 CDEBRN C=CCNC(=S)Nc1ccc(N2CCOCC2)nc1 ZINC000055031693 518950237 /nfs/dbraw/zinc/95/02/37/518950237.db2.gz SACCADDUGZSEEV-UHFFFAOYSA-N 0 0 278.381 1.391 40 30 CDEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](O)[C@@H]12 ZINC000253369301 534449017 /nfs/dbraw/zinc/44/90/17/534449017.db2.gz ASZIGQFYGXSPCO-BLJJELEKSA-N 0 0 266.337 1.574 40 30 biogenic,in-vitro CDEBRN CCOC(=O)c1cnc2c(C#N)cccc2c1NCCO ZINC000062719780 521575050 /nfs/dbraw/zinc/57/50/50/521575050.db2.gz FSMQSGLBGVBGLV-UHFFFAOYSA-N 0 0 285.303 1.687 40 30 CDEBRN CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1C(C)C ZINC000229763932 523855906 /nfs/dbraw/zinc/85/59/06/523855906.db2.gz BUOADWXGPJXKRM-MXZCIGPVSA-N 0 0 298.379 1.469 40 30 biogenic,in-vitro CDEBRN CCOC(=O)C(N=Nc1ccccc1C)C(=O)OCC ZINC000096332042 1174563049 /nfs/dbraw/zinc/56/30/49/1174563049.db2.gz BYVZJSJGAMJAKA-UHFFFAOYSA-N 0 0 278.308 1.889 40 30 CDEBRN O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1Br ZINC000000220525 341978391 /nfs/dbraw/zinc/97/83/91/341978391.db2.gz QPGLKYYVOZHTKK-YIXHJXPBSA-N 0 0 296.084 1.831 40 30 CDEBRN C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccsc1 ZINC000096081258 185090996 /nfs/dbraw/zinc/09/09/96/185090996.db2.gz UWIONQXIYCHVMO-NEPJUHHUSA-N 0 0 276.361 1.750 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(OC)cc1 ZINC000218090720 362207097 /nfs/dbraw/zinc/20/70/97/362207097.db2.gz CWCPONGNOLOZNW-AVGNSLFASA-N 0 0 268.334 1.411 40 30 CDEBRN Cc1ccccc1-n1nc(C#N)c(N2CCOCC2)n1 ZINC000256048285 350907937 /nfs/dbraw/zinc/90/79/37/350907937.db2.gz RYWWZXWNNQXKMJ-UHFFFAOYSA-N 0 0 269.308 1.284 40 30 CDEBRN C/C(=C/CN1C(=O)CN(C)C1=O)CC[C@H]1OC1(C)C ZINC000001649023 355944028 /nfs/dbraw/zinc/94/40/28/355944028.db2.gz RLEONGFJGDLVKD-ZJRUKIMVSA-N 0 0 266.341 1.784 40 30 CDEBRN CCN(CC)C1=CC(=O)C(N(CC)CC)=CC1=O ZINC000001664769 355945537 /nfs/dbraw/zinc/94/55/37/355945537.db2.gz IHZMGBPXYBCYFI-UHFFFAOYSA-N 0 0 250.342 1.590 40 30 CDEBRN CCCc1c(C)nc(NC(=[NH2+])N2CCCCC2)[n-]c1=O ZINC000019819767 356507650 /nfs/dbraw/zinc/50/76/50/356507650.db2.gz FGVIKFUVRRDXRU-UHFFFAOYSA-N 0 0 277.372 1.463 40 30 CDEBRN COC(=O)C/C(=N\OCc1ccccc1)C(=O)OC ZINC000028297024 356719051 /nfs/dbraw/zinc/71/90/51/356719051.db2.gz YXCICHWQPVLJOQ-SDNWHVSQSA-N 0 0 265.265 1.295 40 30 CDEBRN CCOC(OCC)/C(=C/N(C)C)N=C(C#N)C#N ZINC000031771689 356769045 /nfs/dbraw/zinc/76/90/45/356769045.db2.gz CBFAAXLNNUZWRM-LUAWRHEFSA-N 0 0 250.302 1.277 40 30 CDEBRN N#Cc1ccc(Cn2nc(-c3cccnc3)oc2=O)cc1 ZINC000013565809 357175240 /nfs/dbraw/zinc/17/52/40/357175240.db2.gz VIWXAFVTXLRNMG-UHFFFAOYSA-N 0 0 278.271 1.818 40 30 CDEBRN CC1CCN(C(=O)[C@@H](C#N)c2cc(Cl)ncn2)CC1 ZINC000225828873 359620327 /nfs/dbraw/zinc/62/03/27/359620327.db2.gz KJXAUBPQUSDSCZ-JTQLQIEISA-N 0 0 278.743 1.996 40 30 CDEBRN C=CCNC(=S)Nc1nc(C)cc(N2CCOCC2)n1 ZINC000225925667 360632258 /nfs/dbraw/zinc/63/22/58/360632258.db2.gz PBQRCQSNAPKETC-UHFFFAOYSA-N 0 0 293.396 1.094 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1ccc(O)cc1 ZINC000409349855 364047597 /nfs/dbraw/zinc/04/75/97/364047597.db2.gz RCNHERYGNYITBQ-WZUFQYTHSA-N 0 0 252.320 1.586 40 30 CDEBRN COCC[C@@H]1COCCN1C(=O)c1ccc(C#N)c(O)c1 ZINC000330928937 203397179 /nfs/dbraw/zinc/39/71/79/203397179.db2.gz XWZGNQMYVQKWOD-CYBMUJFWSA-N 0 0 290.319 1.141 40 30 CDEBRN CCCN(c1ccc(N)cc1C#N)S(C)(=O)=O ZINC000223702034 370072608 /nfs/dbraw/zinc/07/26/08/370072608.db2.gz RLPALOYAXUSMPD-UHFFFAOYSA-N 0 0 253.327 1.316 40 30 CDEBRN CCN(CC#N)C(=O)[C@@H](NC(=O)c1ccco1)C(C)C ZINC000079297843 374787534 /nfs/dbraw/zinc/78/75/34/374787534.db2.gz SBRLCVBZEIECOQ-LBPRGKRZSA-N 0 0 277.324 1.406 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)CO ZINC000225655117 375177460 /nfs/dbraw/zinc/17/74/60/375177460.db2.gz JAZLKHTXAGDMCJ-FRRDWIJNSA-N 0 0 283.324 1.228 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)CO ZINC000225655501 375178297 /nfs/dbraw/zinc/17/82/97/375178297.db2.gz RDPXUKRCBHHIDC-RWMBFGLXSA-N 0 0 283.324 1.228 40 30 CDEBRN C=CCNC(=O)CN1CCN(c2ccccc2Cl)CC1 ZINC000057395495 375495310 /nfs/dbraw/zinc/49/53/10/375495310.db2.gz KLMBLAJGVKAGDT-UHFFFAOYSA-N 0 0 293.798 1.764 40 30 CDEBRN CC[C@@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003167742 375571169 /nfs/dbraw/zinc/57/11/69/375571169.db2.gz GKISVBNAVMBNKO-UKRRQHHQSA-N 0 0 261.321 1.242 40 30 CDEBRN C=CCN1C(=O)CCCC12CCN(C(=O)CCOC)CC2 ZINC000096158608 378367479 /nfs/dbraw/zinc/36/74/79/378367479.db2.gz WULGPCZNAAKVME-UHFFFAOYSA-N 0 0 294.395 1.583 40 30 CDEBRN C[C@@]12CCC(=O)C=C1CC[C@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 ZINC000004831267 391052978 /nfs/dbraw/zinc/05/29/78/391052978.db2.gz AOMIEBNQFOURPP-VQJWOFKYSA-N 0 0 250.338 1.824 40 30 CDEBRN CC(=O)C1=CC(C)(C)[C@]2(C#N)C(=N)O[C@@]1(C)C2(C#N)C#N ZINC000013763867 391191703 /nfs/dbraw/zinc/19/17/03/391191703.db2.gz QEVYITONZVDBGN-HIFRSBDPSA-N 0 0 282.303 1.851 40 30 CDEBRN CC(=O)c1ccc(C#N)cc1N1CCS(=O)(=O)[C@H](C)C1 ZINC000160740684 391480200 /nfs/dbraw/zinc/48/02/00/391480200.db2.gz MEWNKLCNWIUKKZ-SNVBAGLBSA-N 0 0 292.360 1.384 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C=O ZINC000218491756 130769572 /nfs/dbraw/zinc/76/95/72/130769572.db2.gz XYLQBQBCBZLWGN-SRVKXCTJSA-N 0 0 267.281 1.045 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(N)C#N ZINC000252515709 392796924 /nfs/dbraw/zinc/79/69/24/392796924.db2.gz MXAMCZILEWHIPQ-YNEHKIRRSA-N 0 0 264.350 1.117 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)COC ZINC000225657096 393197559 /nfs/dbraw/zinc/19/75/59/393197559.db2.gz PPLHRBSQRBWXEU-BFHYXJOUSA-N 0 0 297.351 1.883 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)C=O ZINC000225632782 393197724 /nfs/dbraw/zinc/19/77/24/393197724.db2.gz HSGZMAKLPZLPIZ-YNEHKIRRSA-N 0 0 263.318 1.296 40 30 CDEBRN CCOC(=O)N1[C@@H]2C=C[C@@H](C=CC2=O)N1C(=O)OCC ZINC000001720388 285818626 /nfs/dbraw/zinc/81/86/26/285818626.db2.gz CSRUFDMRRASNTJ-VHSXEESVSA-N 0 0 280.280 1.264 40 30 CDEBRN CCOc1cccc(Cc2cn(CCC#N)c(=O)[nH]c2=O)c1 ZINC000001748651 169754421 /nfs/dbraw/zinc/75/44/21/169754421.db2.gz UGRDNHCZPFUWOB-UHFFFAOYSA-N 0 0 299.330 1.440 40 30 CDEBRN O=[N+]([O-])c1c2c(ccc1/N=C/c1ncccn1)OCO2 ZINC000005605198 170119110 /nfs/dbraw/zinc/11/91/10/170119110.db2.gz WLJGMTNNEQLARP-GIDUJCDVSA-N 0 0 272.220 1.864 40 30 CDEBRN COCC/C(COC)=N/N=C(/CCOC)COC ZINC000005606195 170119321 /nfs/dbraw/zinc/11/93/21/170119321.db2.gz XCWCLBRSXCSTQM-XSYHWHKQSA-N 0 0 260.334 1.149 40 30 CDEBRN S=C(N/N=C/c1ccccn1)Nc1ccccn1 ZINC000006549067 170212365 /nfs/dbraw/zinc/21/23/65/170212365.db2.gz WAMAMGLRPFVEBR-OQLLNIDSSA-N 0 0 257.322 1.797 40 30 CDEBRN CCCN(CCC#N)CN1C(=O)c2ccccc2C1=O ZINC000027440250 171517555 /nfs/dbraw/zinc/51/75/55/171517555.db2.gz ULNDHPWJENLXLL-UHFFFAOYSA-N 0 0 271.320 1.866 40 30 CDEBRN C=CCN(CC=C)S(=O)(=O)N1CCC(C)CC1 ZINC000040058191 174185599 /nfs/dbraw/zinc/18/55/99/174185599.db2.gz PRDZBFVWAZKLCH-UHFFFAOYSA-N 0 0 258.387 1.637 40 30 CDEBRN C[C@H]1OCC[C@H]1NC(=O)NCc1ncnn1C(C)(C)C ZINC000330193990 228061786 /nfs/dbraw/zinc/06/17/86/228061786.db2.gz ATLOZINUNDXVIP-NXEZZACHSA-N 0 0 281.360 1.214 40 30 CDEBRN C=C(C)CN1CCN(C(=O)C[C@@H](C)n2cccn2)CC1 ZINC000072398291 264266609 /nfs/dbraw/zinc/26/66/09/264266609.db2.gz FDWNESHRQQUOEJ-CQSZACIVSA-N 0 0 276.384 1.555 40 30 CDEBRN CCOC(=O)[C@@H]1C[C@H](C)[C@@](C#N)(S(=O)(=O)CC)C1 ZINC000096532268 265371613 /nfs/dbraw/zinc/37/16/13/265371613.db2.gz DIVQBPDQSUGLSF-HOSYDEDBSA-N 0 0 273.354 1.293 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O ZINC000014682303 277811948 /nfs/dbraw/zinc/81/19/48/277811948.db2.gz IRPFOXRBPHCCTG-JIMHZFRISA-N 0 0 280.320 1.341 40 30 biogenic,in-vitro CDEBRN CC(C)[C@@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168797 279906713 /nfs/dbraw/zinc/90/67/13/279906713.db2.gz MQRBTEXTXJWNHF-ZBFHGGJFSA-N 0 0 275.348 1.488 40 30 CDEBRN O=C1Nc2ccccc2[C@@]1(O)[C@@H]1CCCC/C1=N\O ZINC000013409580 304689909 /nfs/dbraw/zinc/68/99/09/304689909.db2.gz OJIYDUKNRZAATI-NDJXVFTJSA-N 0 0 260.293 1.847 40 30 CDEBRN Cc1cc(C)n(/N=C\c2ccc([N+](=O)[O-])o2)c(=O)c1C#N ZINC000004578699 301235991 /nfs/dbraw/zinc/23/59/91/301235991.db2.gz VBLALWAAIILXCK-CHHVJCJISA-N 0 0 286.247 1.720 40 30 CDEBRN CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@@](C)(O)[C@H]1CC=C(C)C ZINC001772591237 1159179054 /nfs/dbraw/zinc/17/90/54/1159179054.db2.gz NABYIJSMHAFYTF-DDWPSWQVSA-N 0 0 296.363 1.426 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc(C)c([N+](=O)[O-])c2)C1=O ZINC000409135741 526405647 /nfs/dbraw/zinc/40/56/47/526405647.db2.gz SBNOCSDTZHEPCF-YRNVUSSQSA-N 0 0 287.275 1.982 40 30 CDEBRN C=CCOc1ccc(C(=O)N2CCN(C=O)CC2)cc1 ZINC000408679179 526839190 /nfs/dbraw/zinc/83/91/90/526839190.db2.gz IVKAFLRRLPAHDF-UHFFFAOYSA-N 0 0 274.320 1.166 40 30 CDEBRN COC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)C1(C#N)C#N ZINC000255189225 345257395 /nfs/dbraw/zinc/25/73/95/345257395.db2.gz OMSSIXJBBGLLDY-SMDDNHRTSA-N 0 0 251.245 1.500 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218151624 362619139 /nfs/dbraw/zinc/61/91/39/362619139.db2.gz BIRPVFBPUHKLMN-XDTLVQLUSA-N 0 0 282.317 1.131 40 30 CDEBRN COc1ccc(OC)c([C@@H]2NC(=O)C(O)=C2C(C)=O)c1 ZINC000004453230 363243007 /nfs/dbraw/zinc/24/30/07/363243007.db2.gz GBDBHUXQUFADAY-LBPRGKRZSA-N 0 0 277.276 1.276 40 30 CDEBRN N#Cc1cc2c(=O)[nH]c(N)nc2n2c3ccccc3nc12 ZINC000006252742 283115056 /nfs/dbraw/zinc/11/50/56/283115056.db2.gz KXXKFPVBHNDLEW-UHFFFAOYSA-N 0 0 276.259 1.178 40 30 CDEBRN C/C(=N/NS(=O)(=O)c1ccc(N)cc1)C(C)(C)C ZINC000004429498 356030945 /nfs/dbraw/zinc/03/09/45/356030945.db2.gz ZVNGJAHDDKFBJF-ZROIWOOFSA-N 0 0 269.370 1.969 40 30 CDEBRN CC(C)(C)OC(=O)N[C@@H]1CCN(CC#N)C(=O)C1 ZINC000575447531 366357170 /nfs/dbraw/zinc/35/71/70/366357170.db2.gz URDKVKQENNSWDV-SECBINFHSA-N 0 0 253.302 1.026 40 30 CDEBRN C=CCOc1cc(OC)ccc1C(=O)N1CC([NH+](C)C)C1 ZINC000135206521 357782252 /nfs/dbraw/zinc/78/22/52/357782252.db2.gz RKBVLFGVJACEQH-UHFFFAOYSA-N 0 0 290.363 1.646 40 30 CDEBRN Cc1cccc(NC(=N)Nc2ccc([N+](=O)[O-])cn2)n1 ZINC000225232773 359563346 /nfs/dbraw/zinc/56/33/46/359563346.db2.gz DPAPCENELUGGGP-UHFFFAOYSA-N 0 0 272.268 1.752 40 30 CDEBRN COc1ccc([C@H]2[C@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225635720 359605892 /nfs/dbraw/zinc/60/58/92/359605892.db2.gz XPGLMNNWRCMFMV-SDDRHHMPSA-N 0 0 254.307 1.021 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000225662706 359607764 /nfs/dbraw/zinc/60/77/64/359607764.db2.gz UDXWYMJCYDRWFS-RWMBFGLXSA-N 0 0 281.308 1.435 40 30 CDEBRN COCCn1c(C#N)cc(N)c1O[C@@H](C)COC ZINC000225877777 359627421 /nfs/dbraw/zinc/62/74/21/359627421.db2.gz RVBXOHNKUHRDDU-VIFPVBQESA-N 0 0 253.302 1.002 40 30 CDEBRN N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccco2)C1 ZINC000225481951 189753823 /nfs/dbraw/zinc/75/38/23/189753823.db2.gz CXSBOZRUYNLVFF-NSHDSACASA-N 0 0 298.302 1.625 40 30 CDEBRN CCc1ccc([C@H]2[C@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225665899 374139194 /nfs/dbraw/zinc/13/91/94/374139194.db2.gz DOMIWJIYVUDXMQ-RWMBFGLXSA-N 0 0 252.335 1.575 40 30 CDEBRN COc1ncc(NC(=O)C#Cc2ccccc2)cc1C(N)=O ZINC000160748326 374354136 /nfs/dbraw/zinc/35/41/36/374354136.db2.gz YSDJQLOBDCBKGE-UHFFFAOYSA-N 0 0 295.298 1.179 40 30 CDEBRN COC(=O)[C@@H]1C[C@@H]1C(=O)N(CCC#N)c1ccccc1 ZINC000078999922 374753401 /nfs/dbraw/zinc/75/34/01/374753401.db2.gz WTMPMHJHDBKRQY-QWHCGFSZSA-N 0 0 272.304 1.742 40 30 CDEBRN CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)CC1 ZINC000257218000 190013591 /nfs/dbraw/zinc/01/35/91/190013591.db2.gz DBMARVLUFKXLPQ-UHFFFAOYSA-N 0 0 270.329 1.839 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 ZINC000218451466 375838820 /nfs/dbraw/zinc/83/88/20/375838820.db2.gz WKSJFMPALQZIIK-MELADBBJSA-N 0 0 277.345 1.468 40 30 CDEBRN COc1cc(N2CCOCC2)ccc1/C=N/n1cnnc1 ZINC000409238159 532958454 /nfs/dbraw/zinc/95/84/54/532958454.db2.gz VZVXBPPFVJTTSV-RQZCQDPDSA-N 0 0 287.323 1.006 40 30 CDEBRN O=[N+]([O-])c1ccc2nc(NC3=NCCN3)sc2c1 ZINC000024718131 285151533 /nfs/dbraw/zinc/15/15/33/285151533.db2.gz SGUPRFODCTWAPI-UHFFFAOYSA-N 0 0 263.282 1.385 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 ZINC000225652922 256699871 /nfs/dbraw/zinc/69/98/71/256699871.db2.gz BMQOUGUGTFEICB-KFWWJZLASA-N 0 0 293.388 1.916 40 30 CDEBRN CCOC(=O)C(C#N)=C(N)[C@H]1C(=O)O[C@H]2CCCC[C@H]21 ZINC000005082517 390159549 /nfs/dbraw/zinc/15/95/49/390159549.db2.gz NSIFGZRFYPOALF-ZNSHCXBVSA-N 0 0 278.308 1.441 40 30 CDEBRN C=C1CC[C@@H](O)[C@]2(C)CC[C@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O ZINC000005529684 390830658 /nfs/dbraw/zinc/83/06/58/390830658.db2.gz CJLHTKGWEUGORV-HRSNZQSQSA-N 0 0 266.337 1.406 40 30 biogenic CDEBRN C[C@H](NCC#N)c1cc(F)ccc1N1CCC(O)CC1 ZINC000225547022 130812522 /nfs/dbraw/zinc/81/25/22/130812522.db2.gz QULGXGLYBFZLOX-NSHDSACASA-N 0 0 277.343 1.961 40 30 CDEBRN CCOC(=O)[C@@H]1C[C@@H](C)[C@](C#N)(S(=O)(=O)CC)C1 ZINC000242463748 393120251 /nfs/dbraw/zinc/12/02/51/393120251.db2.gz DIVQBPDQSUGLSF-FOGDFJRCSA-N 0 0 273.354 1.293 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 ZINC000004982970 170048685 /nfs/dbraw/zinc/04/86/85/170048685.db2.gz ZVLOPMNVFLSSAA-AJWFLLARSA-N 0 0 262.305 1.246 40 30 CDEBRN CC(=O)N[C@@H]1CCC(=O)C=C1c1ccc2c(c1)OCO2 ZINC000005028785 170057862 /nfs/dbraw/zinc/05/78/62/170057862.db2.gz RKGOKILADALEJO-CYBMUJFWSA-N 0 0 273.288 1.666 40 30 CDEBRN CCN(CC)c1ccc(/C=C(/C(C)=O)C(N)=O)cc1 ZINC000005794875 170141119 /nfs/dbraw/zinc/14/11/19/170141119.db2.gz LMZYURARAVJOGC-UVTDQMKNSA-N 0 0 260.337 1.991 40 30 CDEBRN NC(=S)NNC=CC(O)(C(F)(F)F)C(F)(F)F ZINC000005854343 170147109 /nfs/dbraw/zinc/14/71/09/170147109.db2.gz VIQYDOCFAGVYKQ-VVHNFQOZSA-N 0 0 283.197 1.051 40 30 CDEBRN CC[C@H]1S/C(=N/N=C/c2ccc(O)c(OC)c2)NC1=O ZINC000006271515 170187128 /nfs/dbraw/zinc/18/71/28/170187128.db2.gz NZKMBJUVPVJBSP-LLUUXILJSA-N 0 0 293.348 1.732 40 30 CDEBRN COc1ccc(C2(C=O)CCOCC2)cc1OC ZINC000034305136 171836943 /nfs/dbraw/zinc/83/69/43/171836943.db2.gz MQOYMFCBJJQJIG-UHFFFAOYSA-N 0 0 250.294 1.951 40 30 CDEBRN CCC[C@H](C#N)C(=O)N1CCCN(C(C)=O)CC1 ZINC000044826910 175259690 /nfs/dbraw/zinc/25/96/90/175259690.db2.gz TYQYMIZKQUFGHF-GFCCVEGCSA-N 0 0 251.330 1.007 40 30 CDEBRN N#Cc1ccc(F)c(CN2CCCC[C@@H]2C(N)=O)c1 ZINC000044892181 175273092 /nfs/dbraw/zinc/27/30/92/175273092.db2.gz AZRMSYJHCFQORI-CYBMUJFWSA-N 0 0 261.300 1.537 40 30 CDEBRN CCO[C@@H](C)c1noc(CNc2nccnc2C#N)n1 ZINC000078459166 177343282 /nfs/dbraw/zinc/34/32/82/177343282.db2.gz KGFZPXXWENLILW-QMMMGPOBSA-N 0 0 274.284 1.441 40 30 CDEBRN C=CCN1C(=O)C[C@H]2[C@@H]1CCN2C(=O)c1ccncc1 ZINC000096245860 264780159 /nfs/dbraw/zinc/78/01/59/264780159.db2.gz VHVROXDKHOBPMQ-STQMWFEESA-N 0 0 271.320 1.083 40 30 CDEBRN CC(C)=NNC(=S)N/N=C1\C(=O)Nc2ccccc21 ZINC000006692450 277327171 /nfs/dbraw/zinc/32/71/71/277327171.db2.gz FFWCHOTXIMNNKI-UHFFFAOYSA-N 0 0 275.337 1.203 40 30 CDEBRN C=CCCC1(Cc2ccccc2)C(=O)NC(=O)NC1=O ZINC000001710549 277827775 /nfs/dbraw/zinc/82/77/75/277827775.db2.gz AKMVHNQHRSKFLU-UHFFFAOYSA-N 0 0 272.304 1.548 40 30 CDEBRN O=[N+]([O-])c1ccc(/C=N\[C@@H]2CCS(=O)(=O)C2)cc1 ZINC000017993638 304802003 /nfs/dbraw/zinc/80/20/03/304802003.db2.gz WHQLVWQPFCTCLU-VPMLRQHESA-N 0 0 268.294 1.201 40 30 CDEBRN N#Cc1ccc(CN[C@H](C(N)=O)c2ccc(F)cc2)o1 ZINC000130831340 323210736 /nfs/dbraw/zinc/21/07/36/323210736.db2.gz ZFGSMISRQXSJHH-ZDUSSCGKSA-N 0 0 273.267 1.607 40 30 CDEBRN N#CC1CCN(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)CC1 ZINC000057930810 526440014 /nfs/dbraw/zinc/44/00/14/526440014.db2.gz PRMFPNFFFYWXNR-UHFFFAOYSA-N 0 0 295.320 1.519 40 30 CDEBRN Nc1ccc(S(=O)(=O)N/N=C\c2ccc(O)cc2)cc1 ZINC000056645666 527497430 /nfs/dbraw/zinc/49/74/30/527497430.db2.gz PRDLALJZYPGVKN-DHDCSXOGSA-N 0 0 291.332 1.287 40 30 CDEBRN C#CCn1nc2n(c1=O)C(=O)N(c1cccc(Cl)c1)C2 ZINC001547201148 967459359 /nfs/dbraw/zinc/45/93/59/967459359.db2.gz MKAAFSKQPGIJGR-UHFFFAOYSA-N 0 0 288.694 1.320 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc(O)c(Cl)c1 ZINC000169884881 398218036 /nfs/dbraw/zinc/21/80/36/398218036.db2.gz YUDRKFGSPIEHFS-AWNIVKPZSA-N 0 0 257.746 1.864 40 30 CDEBRN C=CCNC(=O)CCc1ccc(S(=O)(=O)NCC)cc1 ZINC000006891547 342337969 /nfs/dbraw/zinc/33/79/69/342337969.db2.gz RKANISVGSXNXQS-UHFFFAOYSA-N 0 0 296.392 1.220 40 30 CDEBRN C=C(C)CNC(=S)N1CCN(c2ccc(O)cc2)CC1 ZINC000006238138 136376749 /nfs/dbraw/zinc/37/67/49/136376749.db2.gz DVEAYWNZMNOODB-UHFFFAOYSA-N 0 0 291.420 1.965 40 30 CDEBRN C#CCn1cc(/C=N/NC(N)=S)c2ccccc21 ZINC000006373397 344878096 /nfs/dbraw/zinc/87/80/96/344878096.db2.gz IBBOQBSFHHGAFA-OVCLIPMQSA-N 0 0 256.334 1.442 40 30 CDEBRN CNC(=O)ONC(=N)[C@H](O)c1ccc(Cl)cc1Cl ZINC000255189503 345256949 /nfs/dbraw/zinc/25/69/49/345256949.db2.gz QGDJTGYZECQIIN-MRVPVSSYSA-N 0 0 292.122 1.655 40 30 CDEBRN CC(=O)N1CCC(=NOC(=O)c2cccc(F)c2)CC1 ZINC000408608957 356024484 /nfs/dbraw/zinc/02/44/84/356024484.db2.gz NGQSBHSEPGLGTO-UHFFFAOYSA-N 0 0 278.283 1.981 40 30 CDEBRN CN1C(=O)C(=NNc2cccc(Cl)c2)C(=O)N(C)C1=O ZINC000004292792 356026659 /nfs/dbraw/zinc/02/66/59/356026659.db2.gz JPAYTXPYNSESJH-UHFFFAOYSA-N 0 0 294.698 1.158 40 30 CDEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](C4)[C@@H]3C2=O)cc1 ZINC000004156410 283153106 /nfs/dbraw/zinc/15/31/06/283153106.db2.gz NLTQCKKCLYXEFD-XCCSTKFXSA-N 0 0 264.284 1.870 40 30 CDEBRN CC(=CC(=O)N[C@H](C)c1ccccc1)NNC(N)=S ZINC000013556255 357175521 /nfs/dbraw/zinc/17/55/21/357175521.db2.gz ZSAVEYWBTHYVLH-VCBXAZPMSA-N 0 0 278.381 1.463 40 30 CDEBRN N#CC1CCN(S(=O)(=O)c2ccc(N)cc2)CC1 ZINC000185931523 357594661 /nfs/dbraw/zinc/59/46/61/357594661.db2.gz BPLBDNLXHMIQIW-UHFFFAOYSA-N 0 0 265.338 1.193 40 30 CDEBRN Cc1[nH][nH]c(=O)c1[C@@H](c1ccncc1)C(C#N)C#N ZINC000000048735 357750706 /nfs/dbraw/zinc/75/07/06/357750706.db2.gz BBQWABYEYZJCQD-LBPRGKRZSA-N 0 0 253.265 1.614 40 30 CDEBRN CC1=CC(=O)/C(=C\NC(=S)c2cccnc2)C(=O)O1 ZINC000104303615 358954799 /nfs/dbraw/zinc/95/47/99/358954799.db2.gz IGCLKYNNLCEVTQ-JXMROGBWSA-N 0 0 274.301 1.260 40 30 CDEBRN COC(=O)c1cc(NC(=O)C(C)(C)C#N)cnc1OC ZINC000225959136 359636372 /nfs/dbraw/zinc/63/63/72/359636372.db2.gz ULJRSBCRHPWPEG-UHFFFAOYSA-N 0 0 277.280 1.365 40 30 CDEBRN Cc1ccoc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409344685 364043216 /nfs/dbraw/zinc/04/32/16/364043216.db2.gz IABKHDPFYQSJPL-UHFFFAOYSA-N 0 0 269.260 1.886 40 30 CDEBRN Cc1n[nH]c(=S)n1N=Cc1ccc2c(c1)OCO2 ZINC000016806015 366924650 /nfs/dbraw/zinc/92/46/50/366924650.db2.gz XHXAXUIYJHAEBM-LFYBBSHMSA-N 0 0 262.294 1.860 40 30 CDEBRN C=C[C@H](O)C#CC#C[C@@H](O)[C@H](O)/C=C/CCCCCC ZINC000257455109 367254326 /nfs/dbraw/zinc/25/43/26/367254326.db2.gz JKOCBLSUHOIHCL-RZBLDOIQSA-N 0 0 276.376 1.789 40 30 biogenic,in-vitro CDEBRN COC[C@@H](C)Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 ZINC000225877190 189766662 /nfs/dbraw/zinc/76/66/62/189766662.db2.gz FFESMGHYNSSJNG-PWSUYJOCSA-N 0 0 279.340 1.535 40 30 CDEBRN N#C[C@]1(N)[C@@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218033626 375780373 /nfs/dbraw/zinc/78/03/73/375780373.db2.gz KOBXVIGDKABEQS-JYJNAYRXSA-N 0 0 298.367 1.847 40 30 CDEBRN C=CCN1CC[C@]2(CN(C(=O)c3ccc[nH]3)C[C@H]2C)C1=O ZINC000096201691 391771578 /nfs/dbraw/zinc/77/15/78/391771578.db2.gz MJPALQUGGZOWGZ-MLGOLLRUSA-N 0 0 287.363 1.511 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225651970 393197707 /nfs/dbraw/zinc/19/77/07/393197707.db2.gz KGUMWQRDFQENCP-YNEHKIRRSA-N 0 0 299.779 1.743 40 30 CDEBRN CCO[C@@H]1CC[C@H](C(=O)CC)C(C#N)(C#N)C1(C#N)C#N ZINC000001575261 286216671 /nfs/dbraw/zinc/21/66/71/286216671.db2.gz VFTSBKNGFICROJ-DGCLKSJQSA-N 0 0 284.319 1.848 40 30 CDEBRN CC1=C2[C@H](CC1=O)[C@@H](O)[C@@H]1[C@H](C)C(=O)O[C@H]1C[C@@H]2C ZINC000004900019 170037856 /nfs/dbraw/zinc/03/78/56/170037856.db2.gz ONBOKCYOFJJLFE-DVANHRNLSA-N 0 0 264.321 1.470 40 30 CDEBRN C/C(=N\O)[C@@H](C)N(C)S(=O)(=O)c1ccccc1 ZINC000006175989 170180732 /nfs/dbraw/zinc/18/07/32/170180732.db2.gz ZKCVLJBVFXWMOP-QSARLWQPSA-N 0 0 256.327 1.546 40 30 CDEBRN C/C(=N\O)[C@H](C)N(C)S(=O)(=O)c1ccccc1 ZINC000006175126 170180894 /nfs/dbraw/zinc/18/08/94/170180894.db2.gz ZKCVLJBVFXWMOP-LZAIMSLLSA-N 0 0 256.327 1.546 40 30 CDEBRN C=CCN/C(C)=C\C(=O)ONC(=O)c1ccc(C)cc1 ZINC000016292015 170692811 /nfs/dbraw/zinc/69/28/11/170692811.db2.gz JSYHJYWQTNWNGK-BENRWUELSA-N 0 0 274.320 1.862 40 30 CDEBRN CO[C@]1(C)C[C@H](NS(=O)(=O)CCCCC#N)C1(C)C ZINC000074975629 176644663 /nfs/dbraw/zinc/64/46/63/176644663.db2.gz ORIYUBOPAPVMED-WCQYABFASA-N 0 0 288.413 1.803 40 30 CDEBRN C#CCNC(=O)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000079312441 177467486 /nfs/dbraw/zinc/46/74/86/177467486.db2.gz CDZVOKYVWZIDEQ-NSHDSACASA-N 0 0 266.341 1.525 40 30 CDEBRN C#CCNC(=O)[C@@H](NC(=O)Nc1ccccc1)C(C)C ZINC000045903190 423886756 /nfs/dbraw/zinc/88/67/56/423886756.db2.gz VLIXJXKUEQGZRH-ZDUSSCGKSA-N 0 0 273.336 1.582 40 30 CDEBRN C=CCN1CC2(CCN(c3ccccn3)CC2)OCC1=O ZINC000248162584 275427157 /nfs/dbraw/zinc/42/71/57/275427157.db2.gz MMCYETZCMNTSOW-UHFFFAOYSA-N 0 0 287.363 1.465 40 30 CDEBRN Cc1sc2nc(C)n(/N=C/N(C)C)c(=O)c2c1C ZINC000005867785 294079681 /nfs/dbraw/zinc/07/96/81/294079681.db2.gz SXMGPNRHYQZWLX-AWNIVKPZSA-N 0 0 264.354 1.736 40 30 CDEBRN Cc1nc(C#N)c(C#N)n1CC(=O)N1CCCCCC1 ZINC000155271210 323212244 /nfs/dbraw/zinc/21/22/44/323212244.db2.gz AOOUZLGVABMTPL-UHFFFAOYSA-N 0 0 271.324 1.337 40 30 CDEBRN CCNC(=S)N/N=C/c1cc2c(c(OC)c1)OCO2 ZINC000006154274 482651434 /nfs/dbraw/zinc/65/14/34/482651434.db2.gz MIYHXLZBAMKKML-MKMNVTDBSA-N 0 0 281.337 1.242 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(C(=O)OCC)cc1 ZINC000048490778 518882979 /nfs/dbraw/zinc/88/29/79/518882979.db2.gz DUBBIJKZDKAMCJ-UHFFFAOYSA-N 0 0 276.292 1.104 40 30 CDEBRN CCOc1ccc(C(=O)ON2C(=O)CCC2=O)cc1 ZINC000059824341 520920956 /nfs/dbraw/zinc/92/09/56/520920956.db2.gz SMXIUQVAVICSIR-UHFFFAOYSA-N 0 0 263.249 1.306 40 30 CDEBRN CC(=O)N1CCC(=NOC(=O)c2ccccc2F)CC1 ZINC000408604045 526526778 /nfs/dbraw/zinc/52/67/78/526526778.db2.gz CYCWABKTORECIA-UHFFFAOYSA-N 0 0 278.283 1.981 40 30 CDEBRN C#CCOc1ccc(/C=C2/NC(=O)N(C)C2=O)cc1OC ZINC000409190918 527091252 /nfs/dbraw/zinc/09/12/52/527091252.db2.gz BKJUILJPMCCKOI-DHZHZOJOSA-N 0 0 286.287 1.230 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218414455 398208147 /nfs/dbraw/zinc/20/81/47/398208147.db2.gz KOILCMMVQXPUNI-SRVKXCTJSA-N 0 0 284.768 1.462 40 30 CDEBRN CS(=O)(=O)OC1CC(C(=O)OCc2ccccc2)C1 ZINC000200652163 539134329 /nfs/dbraw/zinc/13/43/29/539134329.db2.gz YFXWCFIJYNAMMJ-UHFFFAOYSA-N 0 0 284.333 1.485 40 30 CDEBRN CC(C)(C#N)N1CCC(OC[C@@H]2CCOC2)CC1 ZINC000162134380 342435485 /nfs/dbraw/zinc/43/54/85/342435485.db2.gz JCGDOFWQDSLUDC-GFCCVEGCSA-N 0 0 252.358 1.806 40 30 CDEBRN CN1CCN(c2nn(-c3ccccc3F)nc2C#N)CC1 ZINC000256046941 350908059 /nfs/dbraw/zinc/90/80/59/350908059.db2.gz JEIGLGJIWFXFKT-UHFFFAOYSA-N 0 0 286.314 1.030 40 30 CDEBRN CCc1n[nH]c(=O)n1N=Cc1c(O)ccc2ccccc21 ZINC000001650828 355943919 /nfs/dbraw/zinc/94/39/19/355943919.db2.gz XUKUKFOUKQSITG-CXUHLZMHSA-N 0 0 282.303 1.875 40 30 CDEBRN C=CCOC(=O)[C@@H](C)OC(C)O[C@H](C)C(=O)OCC=C ZINC000001730635 361474768 /nfs/dbraw/zinc/47/47/68/361474768.db2.gz ABBUMVYKBPWITF-GHMZBOCLSA-N 0 0 286.324 1.601 40 30 CDEBRN CN(C)c1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)o1 ZINC000409355712 364052422 /nfs/dbraw/zinc/05/24/22/364052422.db2.gz KGZXTOUEONHSCP-UHFFFAOYSA-N 0 0 298.302 1.643 40 30 CDEBRN COC[C@@]1(C#N)[C@@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218246728 365030070 /nfs/dbraw/zinc/03/00/70/365030070.db2.gz MRLMQYZJTOXQPH-IHRRRGAJSA-N 0 0 279.361 1.662 40 30 CDEBRN N#Cc1ccc(C(=O)N[C@@H]2CC(=O)N(C3CC3)C2)cc1 ZINC000075161436 367945832 /nfs/dbraw/zinc/94/58/32/367945832.db2.gz XLNMDUOMDVNQJS-GFCCVEGCSA-N 0 0 269.304 1.051 40 30 CDEBRN CCOC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000020135144 374846815 /nfs/dbraw/zinc/84/68/15/374846815.db2.gz FPFASLZXXKZGRW-UHFFFAOYSA-N 0 0 274.324 1.419 40 30 CDEBRN CSc1nnc(C)c(=O)n1/N=C/c1ccccc1 ZINC000028114158 375191625 /nfs/dbraw/zinc/19/16/25/375191625.db2.gz VZFANMGIBKDVRZ-MDWZMJQESA-N 0 0 260.322 1.551 40 30 CDEBRN N#Cc1cccc(C(=O)OCCNc2ncccn2)c1 ZINC000069592083 378377233 /nfs/dbraw/zinc/37/72/33/378377233.db2.gz KFRQNAJDQUUZGD-UHFFFAOYSA-N 0 0 268.276 1.617 40 30 CDEBRN CCOc1ccc(C(=O)Nc2nnnn2C)cc1[N+](=O)[O-] ZINC000000514922 169660151 /nfs/dbraw/zinc/66/01/51/169660151.db2.gz JJHBOOPWMGRMQD-UHFFFAOYSA-N 0 0 292.255 1.153 40 30 CDEBRN C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccncc1 ZINC000096245857 390984084 /nfs/dbraw/zinc/98/40/84/390984084.db2.gz VHVROXDKHOBPMQ-CHWSQXEVSA-N 0 0 271.320 1.083 40 30 CDEBRN C=CCNC(=O)[C@H](C)Oc1nn(C)c2ccccc12 ZINC000227154081 130837698 /nfs/dbraw/zinc/83/76/98/130837698.db2.gz PNGNAOPBJTUCIS-JTQLQIEISA-N 0 0 259.309 1.643 40 30 CDEBRN O=C1Nc2ccccc2/C1=N\n1cnc2ccccc2c1=O ZINC000003169087 393234579 /nfs/dbraw/zinc/23/45/79/393234579.db2.gz MMUAIAPMOXVZHS-UHFFFAOYSA-N 0 0 290.282 1.601 40 30 CDEBRN C/C(=N\NC(=S)NC[C@H]1CCCO1)c1cccnc1 ZINC000008285765 170328843 /nfs/dbraw/zinc/32/88/43/170328843.db2.gz SXVOQJLARMPWQN-HMHNVIDESA-N 0 0 278.381 1.449 40 30 CDEBRN Cc1cc(=O)[n-]c(NC(=[NH2+])NCc2ccc(Cl)cc2)n1 ZINC000020423480 171190108 /nfs/dbraw/zinc/19/01/08/171190108.db2.gz ZPPXDYSZKXHKAF-UHFFFAOYSA-N 0 0 291.742 1.468 40 30 CDEBRN CC(C)[C@@H]1NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000040468922 174277927 /nfs/dbraw/zinc/27/79/27/174277927.db2.gz ZCRRVEVYKCCFPE-ZDUSSCGKSA-N 0 0 287.319 1.513 40 30 CDEBRN C=CCNC(=O)c1cc(NC(=O)c2ccccc2)n(C)n1 ZINC000040761697 174397043 /nfs/dbraw/zinc/39/70/43/174397043.db2.gz XRWHUTHXLKAHCG-UHFFFAOYSA-N 0 0 284.319 1.588 40 30 CDEBRN COC[C@@](C)(C#N)NC(=O)c1cn(C(C)(C)C)nc1C ZINC000273282559 263014591 /nfs/dbraw/zinc/01/45/91/263014591.db2.gz WGCWKAQGEULCIQ-CQSZACIVSA-N 0 0 278.356 1.605 40 30 CDEBRN CCO[C@@H]1C[C@](O)(CNc2ccc(C#N)nc2)C1(C)C ZINC000225592943 266299425 /nfs/dbraw/zinc/29/94/25/266299425.db2.gz DSZIMNDYABIVAC-HIFRSBDPSA-N 0 0 275.352 1.931 40 30 CDEBRN CCO[C@H]1C[C@@](O)(CNc2ccc(C#N)nc2)C1(C)C ZINC000225592912 266302751 /nfs/dbraw/zinc/30/27/51/266302751.db2.gz DSZIMNDYABIVAC-DZGCQCFKSA-N 0 0 275.352 1.931 40 30 CDEBRN N#CCn1ncc2ccc(Br)cc2c1=O ZINC000095095825 279481843 /nfs/dbraw/zinc/48/18/43/279481843.db2.gz NQIDVLKPFYJCBG-UHFFFAOYSA-N 0 0 264.082 1.683 40 30 CDEBRN N#Cc1ccccc1N1C(=O)[C@H]2[C@H]3C=C[C@H](O3)[C@@H]2C1=O ZINC000032138801 294970810 /nfs/dbraw/zinc/97/08/10/294970810.db2.gz FJEUWOQZWLATLC-RNJOBUHISA-N 0 0 266.256 1.001 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)C=O ZINC000218019933 333125765 /nfs/dbraw/zinc/12/57/65/333125765.db2.gz HSGZMAKLPZLPIZ-XQQFMLRXSA-N 0 0 263.318 1.296 40 30 CDEBRN CCOC(=O)C(=NNc1ccc(C#N)cc1)C(C)=O ZINC000100206322 1174633806 /nfs/dbraw/zinc/63/38/06/1174633806.db2.gz SHKQAGVOEPHXCG-FOWTUZBSSA-N 0 0 259.265 1.478 40 30 CDEBRN CCNC(=S)N/N=C1\c2ccccc2N(C(C)C)C1=O ZINC000109610517 342508631 /nfs/dbraw/zinc/50/86/31/342508631.db2.gz AEBVDSFTRKTRFQ-FOWTUZBSSA-N 0 0 290.392 1.630 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cscn1 ZINC000096041513 185070555 /nfs/dbraw/zinc/07/05/55/185070555.db2.gz GLLBGXRITQHGOY-YNEHKIRRSA-N 0 0 294.376 1.718 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218334846 365701817 /nfs/dbraw/zinc/70/18/17/365701817.db2.gz GIYMSZPNXMSYPB-QWHCGFSZSA-N 0 0 274.345 1.793 40 30 CDEBRN C[C@@H](C#N)[C@](O)(Cn1cncn1)c1ccc(F)cc1F ZINC000033995375 295696392 /nfs/dbraw/zinc/69/63/92/295696392.db2.gz ZURMGBIMFHVPNC-TVQRCGJNSA-N 0 0 278.262 1.604 40 30 in-vitro CDEBRN CCc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1 ZINC000256047677 350908152 /nfs/dbraw/zinc/90/81/52/350908152.db2.gz NYVISMBROZNQLV-UHFFFAOYSA-N 0 0 283.335 1.538 40 30 CDEBRN CCN1CCN(c2nn(-c3ccc(C)cc3)nc2C#N)CC1 ZINC000256048635 350908913 /nfs/dbraw/zinc/90/89/13/350908913.db2.gz UZVQSYUAXIUAOE-UHFFFAOYSA-N 0 0 296.378 1.589 40 30 CDEBRN N#CCc1nc2c(s1)C(=O)c1ccccc1C2=O ZINC000000408515 355909703 /nfs/dbraw/zinc/90/97/03/355909703.db2.gz CSOZZEDPKBFLCX-UHFFFAOYSA-N 0 0 254.270 1.985 40 30 CDEBRN COC(=O)[C@@]12C=C[C@@H](CC1)C(C#N)(C#N)C2(C#N)C#N ZINC000001684109 355947040 /nfs/dbraw/zinc/94/70/40/355947040.db2.gz GBMTXUMSYNARHD-CMPLNLGQSA-N 0 0 266.260 1.193 40 30 CDEBRN C/C(=N\O)C(C)(C)NS(=O)(=O)c1ccc(C)cc1 ZINC000006214499 356071013 /nfs/dbraw/zinc/07/10/13/356071013.db2.gz OJVBEVDVSUOVGV-JLHYYAGUSA-N 0 0 270.354 1.902 40 30 CDEBRN CCOC(=O)c1ccc(/C(C)=N\NC(N)=S)cc1 ZINC000017191379 356456539 /nfs/dbraw/zinc/45/65/39/356456539.db2.gz NYOVFIKVLXMCRW-ZSOIEALJSA-N 0 0 265.338 1.421 40 30 CDEBRN Cn1cc(C=NN2CN=NC2=S)c2ccccc21 ZINC000408816549 363526640 /nfs/dbraw/zinc/52/66/40/363526640.db2.gz WIZFKYHFKLQFCX-MKMNVTDBSA-N 0 0 257.322 1.941 40 30 CDEBRN CCCCCCCOCCc1nc(N)nc(N)n1 ZINC000100965199 358837783 /nfs/dbraw/zinc/83/77/83/358837783.db2.gz HFLLQPKWPJOBAZ-UHFFFAOYSA-N 0 0 253.350 1.566 40 30 CDEBRN CCCCCCCNC(=O)C(=O)NC[C@H]1CCCO1 ZINC000100992984 358838593 /nfs/dbraw/zinc/83/85/93/358838593.db2.gz PURBXEMXQLQASK-GFCCVEGCSA-N 0 0 270.373 1.368 40 30 CDEBRN O=C(c1cc2cc(F)ccc2[nH]1)N1CC[C@H]2O[C@H]2C1 ZINC000095097626 366516670 /nfs/dbraw/zinc/51/66/70/366516670.db2.gz BVHLMPOSZYTXFK-OLZOCXBDSA-N 0 0 260.268 1.920 40 30 CDEBRN [NH2+]=C(NCc1cccnc1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225234844 359563136 /nfs/dbraw/zinc/56/31/36/359563136.db2.gz CRGZFUIQOWIHNH-UHFFFAOYSA-N 0 0 272.268 1.312 40 30 CDEBRN Cc1cc(C=Nn2c(=O)[nH]c3ccccc3c2=O)c(C)[nH]1 ZINC000409363367 364054244 /nfs/dbraw/zinc/05/42/44/364054244.db2.gz VRFQUYNIHYCNHH-UHFFFAOYSA-N 0 0 282.303 1.929 40 30 CDEBRN CC[C@@H](C)[C@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000005317315 364828600 /nfs/dbraw/zinc/82/86/00/364828600.db2.gz VZRIGTXURHQRMG-UKPHBRMFSA-N 0 0 289.375 1.878 40 30 CDEBRN CCOC[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218411609 367591413 /nfs/dbraw/zinc/59/14/13/367591413.db2.gz VXUOCSCKCWWYRI-MELADBBJSA-N 0 0 297.351 1.883 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccccn2)cc1 ZINC000003095373 373666072 /nfs/dbraw/zinc/66/60/72/373666072.db2.gz BONWWPOKZVRKEL-XNTDXEJSSA-N 0 0 275.333 1.702 40 30 CDEBRN CCCCOC(=O)Cn1c(C)cc(C)c(C#N)c1=O ZINC000408605008 374110103 /nfs/dbraw/zinc/11/01/03/374110103.db2.gz KGTULOMJHNMEAW-UHFFFAOYSA-N 0 0 262.309 1.680 40 30 CDEBRN C=CCNC(=O)Cn1cc(COc2ccccc2F)nn1 ZINC000227167782 375456646 /nfs/dbraw/zinc/45/66/46/375456646.db2.gz HRMBLBPPKNGKHK-UHFFFAOYSA-N 0 0 290.298 1.298 40 30 CDEBRN CCOC[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009734 375776093 /nfs/dbraw/zinc/77/60/93/375776093.db2.gz WVEDPEDNPMUKOU-IHRRRGAJSA-N 0 0 279.361 1.743 40 30 CDEBRN C=CCNS(=O)(=O)c1cc(C)c(OC)cc1C ZINC000074921699 377370628 /nfs/dbraw/zinc/37/06/28/377370628.db2.gz HFQKSIIEDSCEOQ-UHFFFAOYSA-N 0 0 255.339 1.776 40 30 CDEBRN COc1ccc(/C(C)=N/N2CCOCC2)cc1OC ZINC000057470883 378071409 /nfs/dbraw/zinc/07/14/09/378071409.db2.gz ANKGYPPZWCWRHH-RVDMUPIBSA-N 0 0 264.325 1.760 40 30 CDEBRN C=CCO[C@H]1CN(c2ncc(F)cn2)[C@@H]2CCCO[C@@H]21 ZINC000096187038 378371445 /nfs/dbraw/zinc/37/14/45/378371445.db2.gz NHHZNADWHWLKGU-AGIUHOORSA-N 0 0 279.315 1.555 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1ccc(C)cc1 ZINC000242688580 256697737 /nfs/dbraw/zinc/69/77/37/256697737.db2.gz VTMKVEAUVVJMLN-YNEHKIRRSA-N 0 0 252.335 1.711 40 30 CDEBRN CCOC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(F)cc1 ZINC000242495903 256698442 /nfs/dbraw/zinc/69/84/42/256698442.db2.gz GRZGBTZSNHDTCU-MGPQQGTHSA-N 0 0 297.351 1.883 40 30 CDEBRN C/C(=N\[C@@H](C)C[NH3+])c1c([O-])c2ccccc2n(C)c1=O ZINC000005400841 390161932 /nfs/dbraw/zinc/16/19/32/390161932.db2.gz LHIZWIYPDYGAGH-LHEXSIKESA-N 0 0 273.336 1.400 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@H](C)[C@H]12 ZINC000005493319 391524873 /nfs/dbraw/zinc/52/48/73/391524873.db2.gz YGMIBVIKXJJQQJ-QIUXFGNHSA-N 0 0 262.305 1.246 40 30 in-vitro CDEBRN CCOC(=O)/N=C(\NC(C)=O)c1ccc([N+](=O)[O-])cc1 ZINC000005716510 391535103 /nfs/dbraw/zinc/53/51/03/391535103.db2.gz AKBMWAVVEOLNBC-UHFFFAOYSA-N 0 0 279.252 1.634 40 30 CDEBRN Cc1nc(COC(=O)c2cccc(CC#N)c2)no1 ZINC000078768508 391647512 /nfs/dbraw/zinc/64/75/12/391647512.db2.gz CNOXGYNUTCOEKP-UHFFFAOYSA-N 0 0 257.249 1.801 40 30 CDEBRN C=CCCC(=O)NCCCc1cnc2ncnn2c1 ZINC000225640608 130812899 /nfs/dbraw/zinc/81/28/99/130812899.db2.gz NZVYQTSPZYCRTJ-UHFFFAOYSA-N 0 0 259.313 1.139 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@]3(C)C[C@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 ZINC000005341449 170087865 /nfs/dbraw/zinc/08/78/65/170087865.db2.gz IHJJQRWGZDGKAE-AQLBILIWSA-N 0 0 264.321 1.182 40 30 CDEBRN O=C1CSC(=S)N1/N=C/c1ccc(O)c(O)c1 ZINC000005555274 170112784 /nfs/dbraw/zinc/11/27/84/170112784.db2.gz LXWGETOVRGGCFC-NYYWCZLTSA-N 0 0 268.319 1.292 40 30 CDEBRN COc1ccc(C(=O)C=Cn2ccccc2=N)cc1 ZINC000005916780 170155081 /nfs/dbraw/zinc/15/50/81/170155081.db2.gz RZFUAADOVUDMHH-PKNBQFBNSA-O 0 0 255.297 1.919 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@@H](C)C[C@H](O)[C@@H]12 ZINC000035455162 172206825 /nfs/dbraw/zinc/20/68/25/172206825.db2.gz VNVJJYZZBJKJFF-WKZSZSBNSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN CCS(=O)(=O)CCn1ncnc1-c1cccc(C#N)c1 ZINC000079012699 177415424 /nfs/dbraw/zinc/41/54/24/177415424.db2.gz RLPKFWKQOFZWOH-UHFFFAOYSA-N 0 0 290.348 1.251 40 30 CDEBRN Cc1ccc(S(=O)(=O)N(C)[C@@]2(C#N)CCOC2)s1 ZINC000163285139 261310648 /nfs/dbraw/zinc/31/06/48/261310648.db2.gz APOSGNVWRZCDNS-LLVKDONJSA-N 0 0 286.378 1.360 40 30 CDEBRN C#C[C@@]1(C)CC(=O)C=C(C)[C@]1(O)/C=C/C(C)=C\C(=O)OC ZINC000065733849 277704559 /nfs/dbraw/zinc/70/45/59/277704559.db2.gz AIBVECHZVPKHDS-JQOGSSFGSA-N 0 0 288.343 1.952 40 30 in-vitro CDEBRN C/C(=N\CC[NH3+])c1c([O-])c2ccccc2n(C)c1=O ZINC000004701464 277731843 /nfs/dbraw/zinc/73/18/43/277731843.db2.gz XLDFKRVHCMDOGY-CXUHLZMHSA-N 0 0 259.309 1.012 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)CO ZINC000218395546 329349716 /nfs/dbraw/zinc/34/97/16/329349716.db2.gz JAZLKHTXAGDMCJ-UPJWGTAASA-N 0 0 283.324 1.228 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)CO ZINC000218353112 333131386 /nfs/dbraw/zinc/13/13/86/333131386.db2.gz KGUMWQRDFQENCP-UPJWGTAASA-N 0 0 299.779 1.743 40 30 CDEBRN C=CCn1nnc(NC(=O)CSc2ccccc2)n1 ZINC000010010779 527390647 /nfs/dbraw/zinc/39/06/47/527390647.db2.gz YUXIQDRDVCSVQT-UHFFFAOYSA-N 0 0 275.337 1.590 40 30 CDEBRN C#CCn1nc2n(c1=O)C(=O)N(c1ccc(Cl)cc1)C2 ZINC001547200976 967459658 /nfs/dbraw/zinc/45/96/58/967459658.db2.gz QHNAEORGIFTVPT-UHFFFAOYSA-N 0 0 288.694 1.320 40 30 CDEBRN N#CCN1CCC[C@@]2(C[C@@H](Oc3cccnc3)CO2)C1 ZINC000096073644 185088156 /nfs/dbraw/zinc/08/81/56/185088156.db2.gz FWDOELACOYYOFV-HUUCEWRRSA-N 0 0 273.336 1.607 40 30 CDEBRN C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H](O)CC[C@H](O)[C@H]12 ZINC000254736427 362462607 /nfs/dbraw/zinc/46/26/07/362462607.db2.gz AOMIEBNQFOURPP-MRLBHPIUSA-N 0 0 250.338 1.824 40 30 CDEBRN CCCNC(=S)N/C=C1\C(=O)Oc2ccccc2C1=O ZINC000104300854 185959959 /nfs/dbraw/zinc/95/99/59/185959959.db2.gz GTKUOCIVXCYNFI-NTMALXAHSA-N 0 0 290.344 1.546 40 30 CDEBRN Cc1cccc(-n2nc(C#N)c(N3CCOCC3)n2)c1C ZINC000256047956 350907991 /nfs/dbraw/zinc/90/79/91/350907991.db2.gz PQGNWLKQJLOIKW-UHFFFAOYSA-N 0 0 283.335 1.592 40 30 CDEBRN Ic1ccc(/C=N/n2cnnc2)o1 ZINC000003140984 283040543 /nfs/dbraw/zinc/04/05/43/283040543.db2.gz JVWUCJOFFKBLSX-QDEBKDIKSA-N 0 0 288.048 1.358 40 30 CDEBRN O=C1CSC(=S)N1/N=C/c1ccccc1O ZINC000001711071 355948801 /nfs/dbraw/zinc/94/88/01/355948801.db2.gz MFYPPBDQQGTAFD-VZUCSPMQSA-N 0 0 252.320 1.586 40 30 CDEBRN CCOc1ccc(C(C#N)=C(O)C(=O)OC)cc1OCC ZINC000012357227 356294972 /nfs/dbraw/zinc/29/49/72/356294972.db2.gz AROUHNMTUIUODM-LLVKDONJSA-N 0 0 291.303 1.833 40 30 CDEBRN CCOC(=O)C/C(=N\Nc1ccncc1[N+](=O)[O-])OCC ZINC000016681948 356444456 /nfs/dbraw/zinc/44/44/56/356444456.db2.gz ADXDHVNZOJJYMA-RVDMUPIBSA-N 0 0 296.283 1.705 40 30 CDEBRN O=C(/C=C/c1ccc([N+](=O)[O-])o1)CCN1CCOCC1 ZINC000031924965 356771603 /nfs/dbraw/zinc/77/16/03/356771603.db2.gz OKDSXHYEAHPAFP-OWOJBTEDSA-N 0 0 280.280 1.492 40 30 CDEBRN N#CCc1ccnc(N2C(=O)c3ccccc3C2=O)c1 ZINC000228941414 358103586 /nfs/dbraw/zinc/10/35/86/358103586.db2.gz UGBJDKWRRGJDBW-UHFFFAOYSA-N 0 0 263.256 1.948 40 30 CDEBRN COC(=O)C[C@H]1C=CC[C@@H]2C(=O)C=C(OC)C(=O)[C@]12C ZINC000005495790 291156094 /nfs/dbraw/zinc/15/60/94/291156094.db2.gz KSDNMMMSCKSKBX-IQMDTDKHSA-N 0 0 278.304 1.430 40 30 CDEBRN COc1ccc(/C=N/C2=NNC(=O)[C@H](C)S2)cc1 ZINC000041104943 359681764 /nfs/dbraw/zinc/68/17/64/359681764.db2.gz FQJGQMZYWRTHNE-MTDSNMTDSA-N 0 0 263.322 1.637 40 30 CDEBRN N=C(NOC(=O)c1ccnc(Cl)c1)c1cnccn1 ZINC000004280896 360794424 /nfs/dbraw/zinc/79/44/24/360794424.db2.gz CGCMQUAQAJLTLS-UHFFFAOYSA-N 0 0 277.671 1.002 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2cc3c(cc2C)OCO3)C1=O ZINC000409133063 363920475 /nfs/dbraw/zinc/92/04/75/363920475.db2.gz ZFKSGHIIXCISQA-IZZDOVSWSA-N 0 0 286.287 1.802 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccccc2[N+](=O)[O-])C1=O ZINC000409137569 363924145 /nfs/dbraw/zinc/92/41/45/363924145.db2.gz VXPMELBDCFLEMN-CSKARUKUSA-N 0 0 273.248 1.674 40 30 CDEBRN C=CCNC(=S)NC(=O)c1ccc2c(c1)OCO2 ZINC000032126868 364951084 /nfs/dbraw/zinc/95/10/84/364951084.db2.gz HQGTVABAGIMCAS-UHFFFAOYSA-N 0 0 264.306 1.206 40 30 CDEBRN CCC[C@H](C#N)NC(=O)c1cn(Cc2cccs2)nn1 ZINC000079867441 374844412 /nfs/dbraw/zinc/84/44/12/374844412.db2.gz NVEFRLRJCJHTBL-SNVBAGLBSA-N 0 0 289.364 1.810 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000225656709 375178060 /nfs/dbraw/zinc/17/80/60/375178060.db2.gz GVRNVDHOBMXLIR-SDDRHHMPSA-N 0 0 283.736 1.559 40 30 CDEBRN C=CCOc1nc(OCC)nc(N2CCCCC2)n1 ZINC000003619047 375764966 /nfs/dbraw/zinc/76/49/66/375764966.db2.gz RDULHFJCAUAMQC-UHFFFAOYSA-N 0 0 264.329 1.825 40 30 CDEBRN Cc1ccc([C@H](O)CNC(=O)c2ccc(C#N)cc2)o1 ZINC000049026732 375981014 /nfs/dbraw/zinc/98/10/14/375981014.db2.gz YROSPHYLVZTUAD-CYBMUJFWSA-N 0 0 270.288 1.923 40 30 CDEBRN C/C(=N\[C@H](C)C[NH3+])c1c([O-])c2ccccc2n(C)c1=O ZINC000005401013 390161745 /nfs/dbraw/zinc/16/17/45/390161745.db2.gz LHIZWIYPDYGAGH-CHVKRKBBSA-N 0 0 273.336 1.400 40 30 CDEBRN N#CCN1CCN(C(=O)c2ccc3[nH]ccc3c2)CC1 ZINC000073100137 390908689 /nfs/dbraw/zinc/90/86/89/390908689.db2.gz YFTIWEDYANXZEG-UHFFFAOYSA-N 0 0 268.320 1.449 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000242723061 391944741 /nfs/dbraw/zinc/94/47/41/391944741.db2.gz YCMZQHZMGAQGRY-IJLUTSLNSA-N 0 0 283.736 1.559 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)CO)cc1 ZINC000218347189 397607451 /nfs/dbraw/zinc/60/74/51/397607451.db2.gz NBEMGHPOFWBOJO-MGPQQGTHSA-N 0 0 279.361 1.262 40 30 CDEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccn1 ZINC000004535543 169979629 /nfs/dbraw/zinc/97/96/29/169979629.db2.gz FMBCJPXSNIXYDN-ZDUSSCGKSA-N 0 0 290.319 1.403 40 30 CDEBRN O=C(C1=C(O)C(=O)N[C@H]1c1cccnc1)c1ccccc1 ZINC000005409245 170095513 /nfs/dbraw/zinc/09/55/13/170095513.db2.gz YELXCYIVUPYMES-ZDUSSCGKSA-N 0 0 280.283 1.948 40 30 CDEBRN C=CCNC(=S)NNC(=S)N1CCCCCC1 ZINC000005495003 170104453 /nfs/dbraw/zinc/10/44/53/170104453.db2.gz MIBZNPZOTLJDGX-UHFFFAOYSA-N 0 0 272.443 1.302 40 30 CDEBRN CCOC(=O)CNc1n[nH]c(-c2ccccc2)c1C#N ZINC000006693748 170226767 /nfs/dbraw/zinc/22/67/67/170226767.db2.gz MTMDEVACXGBQAN-UHFFFAOYSA-N 0 0 270.292 1.923 40 30 CDEBRN CCNC(=S)N/N=C/c1cc(Cl)c(O)c(OC)c1 ZINC000007008235 170261814 /nfs/dbraw/zinc/26/18/14/170261814.db2.gz URNASOOQKKSDDO-MKMNVTDBSA-N 0 0 287.772 1.872 40 30 CDEBRN C/C(=N/N=C1\NC(=O)[C@@H](C)S1)c1ccc([N+](=O)[O-])cc1 ZINC000009189484 170365827 /nfs/dbraw/zinc/36/58/27/170365827.db2.gz DENILIYOMZVVQY-BNUBCSQOSA-N 0 0 292.320 1.926 40 30 CDEBRN COc1cccc(-c2cnn3c2nnc(C#N)c3N)c1 ZINC000022126352 171354175 /nfs/dbraw/zinc/35/41/75/171354175.db2.gz WJQOFALRTONNGA-UHFFFAOYSA-N 0 0 266.264 1.254 40 30 CDEBRN C#CCN1CCN(Cn2ncc3cc([N+](=O)[O-])ccc32)CC1 ZINC000044756426 175246121 /nfs/dbraw/zinc/24/61/21/175246121.db2.gz UXGOXFFPLMKIOE-UHFFFAOYSA-N 0 0 299.334 1.153 40 30 CDEBRN CCN(CC(=O)NCCC#N)Cc1cccc(F)c1 ZINC000044889322 175272080 /nfs/dbraw/zinc/27/20/80/175272080.db2.gz WHTPNYWCUNVLGG-UHFFFAOYSA-N 0 0 263.316 1.677 40 30 CDEBRN C#CCNC(=O)c1ccc(NC[C@@](C)(O)[C@@H](C)CC)nc1 ZINC000079031420 177418120 /nfs/dbraw/zinc/41/81/20/177418120.db2.gz VQCYTHVMEINOKH-BLLLJJGKSA-N 0 0 289.379 1.654 40 30 CDEBRN N#C[C@H]1COCCN1C(=O)c1cccc(N2CCCC2=O)c1 ZINC000173116884 261521482 /nfs/dbraw/zinc/52/14/82/261521482.db2.gz CDGZARVNCCHGPZ-AWEZNQCLSA-N 0 0 299.330 1.178 40 30 CDEBRN CN1CCN(c2c([N+](=O)[O-])cc(C#N)cc2[N+](=O)[O-])CC1 ZINC000026508692 277112125 /nfs/dbraw/zinc/11/21/25/277112125.db2.gz WGOYVIGIFHRTII-UHFFFAOYSA-N 0 0 291.267 1.126 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@H]1CO ZINC000253388388 281669795 /nfs/dbraw/zinc/66/97/95/281669795.db2.gz QXTBAOJTASJFAD-HTTKSJEASA-N 0 0 252.354 1.927 40 30 biogenic,in-vitro CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C@H]1CC=C(C)C ZINC000005053047 293579579 /nfs/dbraw/zinc/57/95/79/293579579.db2.gz NESRXFGQJARQNM-ZVDSWSACSA-N 0 0 296.363 1.378 40 30 in-man CDEBRN CCNC(=S)N/N=C/c1ccc(C)c([N+](=O)[O-])c1 ZINC000007008172 482652361 /nfs/dbraw/zinc/65/23/61/482652361.db2.gz YVJIUOPQHDTPDY-NTUHNPAUSA-N 0 0 266.326 1.721 40 30 CDEBRN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@@H]1C[C@@H]1C ZINC000013095169 528853157 /nfs/dbraw/zinc/85/31/57/528853157.db2.gz QHQPCIZCMMZYFN-OPQQBVKSSA-N 0 0 252.314 1.240 40 30 CDEBRN C=C1CC[C@H](O)[C@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 ZINC000257612192 1181331588 /nfs/dbraw/zinc/33/15/88/1181331588.db2.gz WSGUEAHXLYQKIH-DZGBDDFRSA-N 0 0 264.321 1.676 40 30 biogenic,in-vitro CDEBRN C[C@H](Nc1ncc(C#N)cc1Cl)C1(S(C)(=O)=O)CC1 ZINC000588072564 342492121 /nfs/dbraw/zinc/49/21/21/342492121.db2.gz KVEASEAWRONKKQ-QMMMGPOBSA-N 0 0 299.783 1.984 40 30 CDEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccco1 ZINC000096060493 185082040 /nfs/dbraw/zinc/08/20/40/185082040.db2.gz XOPCCTPQVCSMOP-CQSZACIVSA-N 0 0 288.351 1.710 40 30 CDEBRN CCCNc1nn(-c2ccccc2[N+](=O)[O-])nc1C#N ZINC000256047455 350908143 /nfs/dbraw/zinc/90/81/43/350908143.db2.gz MNSUVQRDYHHQGH-UHFFFAOYSA-N 0 0 272.268 1.869 40 30 CDEBRN Cc1ccccc1-n1nc(C#N)c(N2CCN(C)CC2)n1 ZINC000256045665 350908146 /nfs/dbraw/zinc/90/81/46/350908146.db2.gz AKCOLOJAHURIOB-UHFFFAOYSA-N 0 0 282.351 1.199 40 30 CDEBRN COc1ccc(/C=N/NC(=S)NC(C)C)cc1 ZINC000003308094 363138899 /nfs/dbraw/zinc/13/88/99/363138899.db2.gz UMLHSLTTWJLQGV-MDWZMJQESA-N 0 0 251.355 1.902 40 30 CDEBRN C=CCSc1nc2c(c(=O)n(C)c(=O)n2C)n1CCC ZINC000004133895 363193482 /nfs/dbraw/zinc/19/34/82/363193482.db2.gz VBWFTVOFEWYVRY-UHFFFAOYSA-N 0 0 294.380 1.122 40 30 CDEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1cccnc1 ZINC000004535537 363248654 /nfs/dbraw/zinc/24/86/54/363248654.db2.gz MXKFTCICKCYHRL-CYBMUJFWSA-N 0 0 290.319 1.403 40 30 CDEBRN COC1=CC(=O)C([C@H]2OC(=O)C(Cl)=C2Cl)=CC1=O ZINC000001591390 355941167 /nfs/dbraw/zinc/94/11/67/355941167.db2.gz KIYMOTCCTXJLMO-SNVBAGLBSA-N 0 0 289.070 1.210 40 30 CDEBRN COC1=CC(=O)O[C@@](/C=C/c2ccccc2)(OC)C1=O ZINC000001614165 355942278 /nfs/dbraw/zinc/94/22/78/355942278.db2.gz DNQQKENQQURSCZ-XVJNWHFHSA-N 0 0 274.272 1.699 40 30 CDEBRN CCc1ccc([C@@]2(O)CC(C)=NN2C(=O)CC#N)cc1 ZINC000408563606 355998793 /nfs/dbraw/zinc/99/87/93/355998793.db2.gz PXKAKSQAJDZSCK-HNNXBMFYSA-N 0 0 271.320 1.916 40 30 CDEBRN NC(=O)C(=NNc1cccnc1)c1nc2ccccc2s1 ZINC000004235646 356023226 /nfs/dbraw/zinc/02/32/26/356023226.db2.gz HNXSCSLMIHGZJY-XDHOZWIPSA-N 0 0 297.343 1.993 40 30 CDEBRN CN(/N=C\c1ccccc1C(=O)[O-])C1=[NH+]CCCCN1 ZINC000017253827 356458153 /nfs/dbraw/zinc/45/81/53/356458153.db2.gz HQLDPIYBJWWGBT-YVLHZVERSA-N 0 0 274.324 1.390 40 30 CDEBRN COc1cc(COC[C@@H]2CO2)cc(OC)c1OC ZINC000095096137 366430498 /nfs/dbraw/zinc/43/04/98/366430498.db2.gz NSIWNVNJCXVLSL-SNVBAGLBSA-N 0 0 254.282 1.628 40 30 CDEBRN O=C(ON1C(=O)N[C@H]2CCCC[C@H]2C1=O)c1ccccc1 ZINC000104370939 358957042 /nfs/dbraw/zinc/95/70/42/358957042.db2.gz UGUTUIYEHYKGKO-NEPJUHHUSA-N 0 0 288.303 1.869 40 30 CDEBRN COCCn1nc(Cc2ccccc2F)c(C#N)c1N ZINC000225837900 359399783 /nfs/dbraw/zinc/39/97/83/359399783.db2.gz ACXVFKKWNWJVAV-UHFFFAOYSA-N 0 0 274.299 1.713 40 30 CDEBRN COC(=O)c1cc(NC(=O)C2(C#N)CC2)cnc1OC ZINC000225959002 359636415 /nfs/dbraw/zinc/63/64/15/359636415.db2.gz DTZKXPBNURQBBJ-UHFFFAOYSA-N 0 0 275.264 1.119 40 30 CDEBRN Cc1cccc(C=NN2C(=O)CSC2=S)n1 ZINC000409346817 364046353 /nfs/dbraw/zinc/04/63/53/364046353.db2.gz OQRVTOAVERNARM-WZUFQYTHSA-N 0 0 251.336 1.584 40 30 CDEBRN N/N=C1\c2ccccc2N(CC(=O)Nc2ccccc2)C1=O ZINC000100511462 364226360 /nfs/dbraw/zinc/22/63/60/364226360.db2.gz NSWAKZUODBRPCH-XDJHFCHBSA-N 0 0 294.314 1.335 40 30 CDEBRN C=CCOc1cccc(N2C[C@@H](C(N)=O)CC2=O)c1 ZINC000216873928 364816576 /nfs/dbraw/zinc/81/65/76/364816576.db2.gz WIWDVKULRWCSOA-JTQLQIEISA-N 0 0 260.293 1.090 40 30 CDEBRN CCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 ZINC000225858456 189766459 /nfs/dbraw/zinc/76/64/59/189766459.db2.gz UCASBFAXPZQUQJ-NSHDSACASA-N 0 0 274.368 1.763 40 30 CDEBRN COC(=O)[C@@H]1CCCN1CCOc1ccc(CC#N)cc1 ZINC000079311389 374270788 /nfs/dbraw/zinc/27/07/88/374270788.db2.gz CJRQUALMPMLPPU-HNNXBMFYSA-N 0 0 288.347 1.769 40 30 CDEBRN Nc1cc(=O)[nH]c(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 ZINC000016383477 262024634 /nfs/dbraw/zinc/02/46/34/262024634.db2.gz MWZNVPBYSQDEGO-QKYHKWPNSA-N 0 0 266.326 1.073 40 30 CDEBRN Cc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 ZINC000097940142 390508748 /nfs/dbraw/zinc/50/87/48/390508748.db2.gz CKEQAWCUDQOAKB-RMKNXTFCSA-N 0 0 259.261 1.615 40 30 CDEBRN N#C[C@H]1CCCC[C@@H]1OC(=O)CCCNC(=O)C1CC1 ZINC000078612000 390528379 /nfs/dbraw/zinc/52/83/79/390528379.db2.gz WHPCPNYDHODUKJ-OLZOCXBDSA-N 0 0 278.352 1.918 40 30 CDEBRN COC1=CC=C[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000104283989 292151065 /nfs/dbraw/zinc/15/10/65/292151065.db2.gz ZAWYPELGRUWVKH-RYUDHWBXSA-N 0 0 262.272 1.956 40 30 CDEBRN C=CCNC(=O)CN1c2ccccc2O[C@@H](C(C)C)C1=O ZINC000004970687 170047008 /nfs/dbraw/zinc/04/70/08/170047008.db2.gz FLIQVCOPOIITRK-HNNXBMFYSA-N 0 0 288.347 1.739 40 30 CDEBRN CN(C)c1ccc([N+](=O)[O-])cc1/C=N/n1cnnc1 ZINC000005319399 170085666 /nfs/dbraw/zinc/08/56/66/170085666.db2.gz LLLWQGPVPVEVPC-MKMNVTDBSA-N 0 0 260.257 1.135 40 30 CDEBRN C=CCNC(=O)[C@@H]1[C@@H]2C=C[C@@H](C2)[C@@H]1C(=O)NCC=C ZINC000005368344 170090132 /nfs/dbraw/zinc/09/01/32/170090132.db2.gz UTYILTQSWPUKME-MPZDIEGVSA-N 0 0 260.337 1.029 40 30 CDEBRN Oc1ccc(/C=N/N=C\c2ccc(O)c(O)c2)cc1O ZINC000005496334 170104242 /nfs/dbraw/zinc/10/42/42/170104242.db2.gz KCTGBISRNNXGFG-BSHIDLADSA-N 0 0 272.260 1.962 40 30 CDEBRN O=C1NN=C(C(F)(F)F)C1=NNc1ccc(F)cc1 ZINC000006161200 170179772 /nfs/dbraw/zinc/17/97/72/170179772.db2.gz ZRNZWQKFJPPCNC-UHFFFAOYSA-N 0 0 274.177 1.642 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@@]1(O)CCC(=O)[C@]21C ZINC000006488408 170205363 /nfs/dbraw/zinc/20/53/63/170205363.db2.gz GEUJJEYGSRWXPC-QJTIQVHXSA-N 0 0 264.321 1.614 40 30 CDEBRN O=C1CC(c2cccs2)CC(=O)C1=C1NCCN1 ZINC000020800743 171273384 /nfs/dbraw/zinc/27/33/84/171273384.db2.gz OPBIDTRSANIMIF-UHFFFAOYSA-N 0 0 262.334 1.168 40 30 CDEBRN Cc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000001652563 274735381 /nfs/dbraw/zinc/73/53/81/274735381.db2.gz JQEXXPUOZCCDLF-LICLKQGHSA-N 0 0 279.299 1.880 40 30 CDEBRN CC(=O)NC1=CC(=O)C=C/C1=N\c1ccc(N(C)C)cc1 ZINC000104321201 277023763 /nfs/dbraw/zinc/02/37/63/277023763.db2.gz FJQJKHYSTPIOCW-OBGWFSINSA-N 0 0 283.331 1.984 40 30 CDEBRN CC(C)(C)OC(=O)N1CCCCC[C@@H]1/C(N)=N\O ZINC000095347913 278385203 /nfs/dbraw/zinc/38/52/03/278385203.db2.gz PZWYWRIGGCOSGS-SECBINFHSA-N 0 0 257.334 1.913 40 30 CDEBRN N#Cc1cc([N+](=O)[O-])c(N2CCCC2)c([N+](=O)[O-])c1 ZINC000026508710 279506969 /nfs/dbraw/zinc/50/69/69/279506969.db2.gz KYTZMNUSDCTMES-UHFFFAOYSA-N 0 0 262.225 1.975 40 30 CDEBRN N#CCC(=O)N1NC2=C(CCCC2)[C@]1(O)C(F)(F)F ZINC000005008196 294800774 /nfs/dbraw/zinc/80/07/74/294800774.db2.gz WBVQGOPHIMCBSN-XCBNKYQSSA-N 0 0 275.230 1.539 40 30 CDEBRN N#CC1(C#N)[C@H]2CCCC[C@]23OC[C@@]1(C#N)C(=N)O3 ZINC000005816943 303138895 /nfs/dbraw/zinc/13/88/95/303138895.db2.gz UNPBKPAANJMRCG-JIMOISOXSA-N 0 0 256.265 1.454 40 30 CDEBRN CCOc1cc(CN=Nc2nncn2N)cc(Cl)c1O ZINC000245228005 334185529 /nfs/dbraw/zinc/18/55/29/334185529.db2.gz WPLGAQPUBWOXNV-UHFFFAOYSA-N 0 0 296.718 1.196 40 30 CDEBRN CO[C@H]1C/C(=N/O)[C@H]2O[C@@H](c3ccccc3)OC[C@@H]2O1 ZINC000100029027 185702069 /nfs/dbraw/zinc/70/20/69/185702069.db2.gz ZVPSUEFQWUNIMY-DIVQQTEPSA-N 0 0 279.292 1.692 40 30 CDEBRN CCN(CC)c1nn(-c2ccccc2OC)nc1C#N ZINC000256047490 350908221 /nfs/dbraw/zinc/90/82/21/350908221.db2.gz MRWRLODIUVWMIU-UHFFFAOYSA-N 0 0 271.324 1.994 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(C)c(C(=O)NCC)c1 ZINC000408612781 356022845 /nfs/dbraw/zinc/02/28/45/356022845.db2.gz YTBSQKPMFKVIJY-UHFFFAOYSA-N 0 0 282.365 1.209 40 30 CDEBRN Nc1ccc(S(=O)(=O)NN=C2CCCCC2)cc1 ZINC000004367042 356030075 /nfs/dbraw/zinc/03/00/75/356030075.db2.gz SNZFMGIPXRZFTA-UHFFFAOYSA-N 0 0 267.354 1.867 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000408731936 356137528 /nfs/dbraw/zinc/13/75/28/356137528.db2.gz QXBDQWCVMVEZKA-CYBMUJFWSA-N 0 0 299.290 1.529 40 30 CDEBRN N#CNC(=N)NC(=O)C=CC=Cc1ccc(Cl)cc1 ZINC000016892033 356448615 /nfs/dbraw/zinc/44/86/15/356448615.db2.gz XCVDKNVIGXOIHY-HSFFGMMNSA-N 0 0 274.711 1.821 40 30 CDEBRN CC(C)=CCCC(C)C=CN=NC(N)=N[N+](=O)[O-] ZINC000016891253 356448246 /nfs/dbraw/zinc/44/82/46/356448246.db2.gz UYMHSIPNTXHDAL-VQHBBHOASA-N 0 0 253.306 1.971 40 30 CDEBRN COc1cc(C=NN2C(=O)CSC2=S)ccc1O ZINC000073425400 356937007 /nfs/dbraw/zinc/93/70/07/356937007.db2.gz PAGIJQUQUHPMBS-XGICHPGQSA-N 0 0 282.346 1.595 40 30 CDEBRN C=CCNC(=O)CN(Cc1ccc(C)cc1)S(C)(=O)=O ZINC000222933896 358513615 /nfs/dbraw/zinc/51/36/15/358513615.db2.gz NCUWDXBOPUJBOW-UHFFFAOYSA-N 0 0 296.392 1.059 40 30 CDEBRN COCCn1c(C#N)cc(N)c1N1CCC[C@@H](C)C1 ZINC000225866344 359625273 /nfs/dbraw/zinc/62/52/73/359625273.db2.gz VINKDIOTJOQQPQ-LLVKDONJSA-N 0 0 262.357 1.825 40 30 CDEBRN C=CCOC(=O)[C@H](C)OC(C)O[C@@H](C)C(=O)OCC=C ZINC000001730632 361475206 /nfs/dbraw/zinc/47/52/06/361475206.db2.gz ABBUMVYKBPWITF-QWRGUYRKSA-N 0 0 286.324 1.601 40 30 CDEBRN Cn1nc(C2CCN(CC#N)CC2)n(-c2ccccc2)c1=O ZINC000075165411 367957818 /nfs/dbraw/zinc/95/78/18/367957818.db2.gz LDRVNKPZIXIPEA-UHFFFAOYSA-N 0 0 297.362 1.274 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000225659851 368084940 /nfs/dbraw/zinc/08/49/40/368084940.db2.gz XYLQBQBCBZLWGN-SDDRHHMPSA-N 0 0 267.281 1.045 40 30 CDEBRN COc1ccc(-c2cc[nH]c(=O)c2C#N)c(OC)c1 ZINC000049845928 370260531 /nfs/dbraw/zinc/26/05/31/370260531.db2.gz MYRKSIPTVXPFAK-UHFFFAOYSA-N 0 0 256.261 1.931 40 30 CDEBRN COc1cc(-c2cc[nH]c(=O)c2C#N)cc(OC)c1OC ZINC000049884157 370624820 /nfs/dbraw/zinc/62/48/20/370624820.db2.gz VKOCOTNDNXHCJM-UHFFFAOYSA-N 0 0 286.287 1.939 40 30 CDEBRN CCOC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217975304 375769132 /nfs/dbraw/zinc/76/91/32/375769132.db2.gz FJNNAMOHPXTNHI-QWHCGFSZSA-N 0 0 265.334 1.779 40 30 CDEBRN Cc1ncc(NC(=O)N2CC[C@H](c3nccn3C)C2)cn1 ZINC000328875340 375997983 /nfs/dbraw/zinc/99/79/83/375997983.db2.gz RZFKSYGSCMPDTB-NSHDSACASA-N 0 0 286.339 1.554 40 30 CDEBRN COc1cc(CN=Nc2ocnc2C#N)ccc1O ZINC000026771332 376285372 /nfs/dbraw/zinc/28/53/72/376285372.db2.gz UPCZNKOQSRNVRD-GIDUJCDVSA-N 0 0 258.237 1.706 40 30 CDEBRN Cc1cc(=O)[nH]c(NN=Cc2ccc([N+](=O)[O-])o2)n1 ZINC000004533433 291647546 /nfs/dbraw/zinc/64/75/46/291647546.db2.gz WLKZNODGBBNCRM-WZUFQYTHSA-N 0 0 263.213 1.026 40 30 CDEBRN C=CCO[C@H]1CN(Cc2nccs2)[C@@H]2COC[C@H]12 ZINC000096185004 378370650 /nfs/dbraw/zinc/37/06/50/378370650.db2.gz PEIWVNMKZPKIBZ-TUAOUCFPSA-N 0 0 266.366 1.545 40 30 CDEBRN O=C(NCC#CCN1CCc2ccccc2C1)C1CC1 ZINC000070641592 379430120 /nfs/dbraw/zinc/43/01/20/379430120.db2.gz DIBUKPQTOCOETG-UHFFFAOYSA-N 0 0 268.360 1.574 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000242495967 256698891 /nfs/dbraw/zinc/69/88/91/256698891.db2.gz GVRNVDHOBMXLIR-QJPTWQEYSA-N 0 0 283.736 1.559 40 30 CDEBRN CCOc1cccc(/C=C/C(=O)ON2C(=O)CCC2=O)c1 ZINC000097942948 390515281 /nfs/dbraw/zinc/51/52/81/390515281.db2.gz FXQLUNHWWWOCKY-RMKNXTFCSA-N 0 0 289.287 1.706 40 30 CDEBRN NC1O[C@@H](c2ccc(Br)cc2)C(=O)C1=O ZINC000018269649 391214864 /nfs/dbraw/zinc/21/48/64/391214864.db2.gz OOWDZHGDEHGPPP-VIFPVBQESA-N 0 0 270.082 1.775 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C#N ZINC000242648962 391943431 /nfs/dbraw/zinc/94/34/31/391943431.db2.gz RMWHGAKCUVVXSA-IJLUTSLNSA-N 0 0 284.768 1.462 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@H]1C#N ZINC000218584760 130770085 /nfs/dbraw/zinc/77/00/85/130770085.db2.gz QUFHTXMXTIAHLC-GRYCIOLGSA-N 0 0 253.298 1.866 40 30 CDEBRN C#CCOc1ccc2nc3n(c(=O)c2c1)CCCC3 ZINC000218794081 130770804 /nfs/dbraw/zinc/77/08/04/130770804.db2.gz JFVDHTXAHJIBDP-UHFFFAOYSA-N 0 0 254.289 1.745 40 30 CDEBRN CCNC(=S)N/N=C/c1cc2c(cc1C)OCO2 ZINC000033727741 392706564 /nfs/dbraw/zinc/70/65/64/392706564.db2.gz NHDRBYXBHQERHS-MKMNVTDBSA-N 0 0 265.338 1.542 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)COC ZINC000225633060 393197388 /nfs/dbraw/zinc/19/73/88/393197388.db2.gz MIIJULDGEAZMMF-BFHYXJOUSA-N 0 0 279.361 1.743 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)COC ZINC000225657046 393197453 /nfs/dbraw/zinc/19/74/53/393197453.db2.gz PPLHRBSQRBWXEU-MGPQQGTHSA-N 0 0 297.351 1.883 40 30 CDEBRN COC1(OC)CCC2=C(C)C(=O)CC[C@]2(CO)C1 ZINC000001715868 292127671 /nfs/dbraw/zinc/12/76/71/292127671.db2.gz YTNSMWFIIRDFEW-CYBMUJFWSA-N 0 0 254.326 1.818 40 30 CDEBRN C=CCNC1=C(Cl)C(=O)N(c2ccccc2)C1=O ZINC000001779575 169757011 /nfs/dbraw/zinc/75/70/11/169757011.db2.gz JMLMBIYPSZPXMT-UHFFFAOYSA-N 0 0 262.696 1.786 40 30 CDEBRN C=CCNC(=O)Cn1nc(-c2ccccc2F)ccc1=O ZINC000004968210 170046418 /nfs/dbraw/zinc/04/64/18/170046418.db2.gz ZNJFGVHSZABETE-UHFFFAOYSA-N 0 0 287.294 1.352 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2\CO[C@@H](C)C2)cc1 ZINC000005706450 170131436 /nfs/dbraw/zinc/13/14/36/170131436.db2.gz CANHQCIKIYJZOR-KAMHRAILSA-N 0 0 268.338 1.438 40 30 CDEBRN C=CCOC(=O)c1cnc2nc(SC)nn2c1C ZINC000009485198 170378930 /nfs/dbraw/zinc/37/89/30/170378930.db2.gz SIRRGCVMUCHDCI-UHFFFAOYSA-N 0 0 264.310 1.497 40 30 CDEBRN Cc1nc2ccccc2nc1Cn1cnc(C#N)n1 ZINC000044894811 175273678 /nfs/dbraw/zinc/27/36/78/175273678.db2.gz LPTNARRLBSDWNU-UHFFFAOYSA-N 0 0 250.265 1.450 40 30 CDEBRN C=C(C)CN1CCN(C(=O)c2cc(C3CC3)on2)CC1 ZINC000072398283 176396408 /nfs/dbraw/zinc/39/64/08/176396408.db2.gz GCCZQLQBDJRXGN-UHFFFAOYSA-N 0 0 275.352 1.886 40 30 CDEBRN CN(C)C(=O)c1cccc(CCNc2nccnc2C#N)c1 ZINC000078340590 177334311 /nfs/dbraw/zinc/33/43/11/177334311.db2.gz QHISZGJRMHMUMJ-UHFFFAOYSA-N 0 0 295.346 1.705 40 30 CDEBRN CC(C)C[C@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168779 279193508 /nfs/dbraw/zinc/19/35/08/279193508.db2.gz MRDHSEHRNNHARP-DOTOQJQBSA-N 0 0 289.375 1.878 40 30 CDEBRN N#CC1(C#N)[C@@H]2CCCC[C@]23OC[C@@]1(C#N)C(=N)O3 ZINC000004808245 303138661 /nfs/dbraw/zinc/13/86/61/303138661.db2.gz UNPBKPAANJMRCG-TVYUQYBPSA-N 0 0 256.265 1.454 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@]1(C#N)C=O ZINC000218491668 333132611 /nfs/dbraw/zinc/13/26/11/333132611.db2.gz XYLQBQBCBZLWGN-TUAOUCFPSA-N 0 0 267.281 1.045 40 30 CDEBRN COc1ccc([C@H]2NC(=S)N(N)C(C)=C2C(C)=O)cc1 ZINC000006202438 482651413 /nfs/dbraw/zinc/65/14/13/482651413.db2.gz BKVOGRNDWYOVCK-CYBMUJFWSA-N 0 0 291.376 1.663 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@]3(C)O[C@@H]3CC[C@@]3(C)O[C@H]3C[C@H]12 ZINC000238746562 534448789 /nfs/dbraw/zinc/44/87/89/534448789.db2.gz SSZZFAJCDFWCJW-NJTCAMEISA-N 0 0 264.321 1.973 40 30 biogenic,in-vitro CDEBRN C=CCN1CC[C@@H]2[C@@H]1CCN2S(=O)(=O)c1cccs1 ZINC000096063944 185084202 /nfs/dbraw/zinc/08/42/02/185084202.db2.gz IURRDZOLYUSQOC-NWDGAFQWSA-N 0 0 298.433 1.771 40 30 CDEBRN N#Cc1ccc(N2CCC3(CN(CC4CC4)C3=O)CC2)nc1 ZINC000096202863 136519339 /nfs/dbraw/zinc/51/93/39/136519339.db2.gz XHRQPODMUZFRSQ-UHFFFAOYSA-N 0 0 296.374 1.792 40 30 CDEBRN COc1ccccc1-c1cnc2c(C#N)cnn2c1N ZINC000008730799 348734307 /nfs/dbraw/zinc/73/43/07/348734307.db2.gz YYRDZAZXOPBYFE-UHFFFAOYSA-N 0 0 265.276 1.859 40 30 CDEBRN CC(=O)C1=C(C)NC(=N[N+](=O)[O-])N[C@H]1c1ccccc1 ZINC000108044095 348761756 /nfs/dbraw/zinc/76/17/56/348761756.db2.gz MLJUMKCKSDCXLE-LBPRGKRZSA-N 0 0 274.280 1.331 40 30 CDEBRN CCO[C@H]1CC[C@H](C(=O)CC)C(C#N)(C#N)C1(C#N)C#N ZINC000005706409 356059163 /nfs/dbraw/zinc/05/91/63/356059163.db2.gz VFTSBKNGFICROJ-YPMHNXCESA-N 0 0 284.319 1.848 40 30 CDEBRN Cc1cc(N2CCOCC2)nc(SC[C@H]2CO2)n1 ZINC000006189377 356069788 /nfs/dbraw/zinc/06/97/88/356069788.db2.gz QOFUIPJIGYDGSV-SNVBAGLBSA-N 0 0 267.354 1.113 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000408732855 356140219 /nfs/dbraw/zinc/14/02/19/356140219.db2.gz ZWSZVHVNBSLKCV-LBPRGKRZSA-N 0 0 290.279 1.398 40 30 CDEBRN COc1ccc(-n2nc(C#N)c(C)c(C#N)c2=O)cc1 ZINC000004565909 356409886 /nfs/dbraw/zinc/40/98/86/356409886.db2.gz ASBGABVOANHTDG-UHFFFAOYSA-N 0 0 266.260 1.293 40 30 CDEBRN O=CC(=CNc1ccc(Br)cc1)[N+](=O)[O-] ZINC000017353219 356459622 /nfs/dbraw/zinc/45/96/22/356459622.db2.gz FIVMDZKNOFJJPE-WUFUFFIZSA-N 0 0 271.070 1.996 40 30 CDEBRN COc1ccc(-c2noc(N)c2C#N)c(OC)c1OC ZINC000226099514 359646491 /nfs/dbraw/zinc/64/64/91/359646491.db2.gz QIWWFNNZXBFBLF-UHFFFAOYSA-N 0 0 275.264 1.821 40 30 CDEBRN C[C@]12C=C[C@](C)(O1)[C@@H]1C(=O)N(c3ccc(C#N)cc3)C(=O)[C@@H]12 ZINC000101357050 291435357 /nfs/dbraw/zinc/43/53/57/291435357.db2.gz FPUULHKIPZJLDQ-AZQPONJRSA-N 0 0 294.310 1.781 40 30 CDEBRN COCc1nn(Cc2ccccc2F)c(N)c1C#N ZINC000225840950 189765902 /nfs/dbraw/zinc/76/59/02/189765902.db2.gz PBNZJJQHSONCIJ-UHFFFAOYSA-N 0 0 260.272 1.671 40 30 CDEBRN COCCOc1c(N)cc(C#N)n1C[C@@H]1CCCO1 ZINC000225875919 189766739 /nfs/dbraw/zinc/76/67/39/189766739.db2.gz NOXROMXGTVEKSR-NSHDSACASA-N 0 0 265.313 1.146 40 30 CDEBRN N#C[C@@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217996325 375773299 /nfs/dbraw/zinc/77/32/99/375773299.db2.gz YOOBUDSPNVGZDG-WDEREUQCSA-N 0 0 271.725 1.388 40 30 CDEBRN C/C(=N\NC(=S)N1CCC[C@@H](C)C1)c1cccc[n+]1[O-] ZINC000016940514 390221453 /nfs/dbraw/zinc/22/14/53/390221453.db2.gz RKQYEBQBENIIJY-UAKDJOGKSA-N 0 0 292.408 1.650 40 30 CDEBRN N#Cc1ccccc1N=Nc1nc(N)c(C(N)=O)[nH]1 ZINC000104203401 391495904 /nfs/dbraw/zinc/49/59/04/391495904.db2.gz TUWOACDTKGRNBQ-ZCXUNETKSA-N 0 0 255.241 1.378 40 30 CDEBRN CC[C@@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003167744 393234061 /nfs/dbraw/zinc/23/40/61/393234061.db2.gz GKISVBNAVMBNKO-HIFRSBDPSA-N 0 0 261.321 1.242 40 30 CDEBRN S=C(N/N=C\c1ccccn1)Nc1ccccn1 ZINC000005011688 170055249 /nfs/dbraw/zinc/05/52/49/170055249.db2.gz WAMAMGLRPFVEBR-DHDCSXOGSA-N 0 0 257.322 1.797 40 30 CDEBRN CCCCCCNC(=O)c1cc[n+](C)c(/C=N/[O-])c1 ZINC000005033416 170058851 /nfs/dbraw/zinc/05/88/51/170058851.db2.gz SYAFOQWELAEUDV-UHFFFAOYSA-O 0 0 264.349 1.629 40 30 CDEBRN COc1cc([N+](=O)[O-])c(CC#N)c([N+](=O)[O-])c1OC ZINC000005526544 170108385 /nfs/dbraw/zinc/10/83/85/170108385.db2.gz JQIHALSAUMOCNI-UHFFFAOYSA-N 0 0 267.197 1.586 40 30 CDEBRN C=CCn1nnnc1NCc1ccc([N+](=O)[O-])cc1 ZINC000006856426 170249631 /nfs/dbraw/zinc/24/96/31/170249631.db2.gz KHMVIPGMBHJVEY-UHFFFAOYSA-N 0 0 260.257 1.379 40 30 CDEBRN CCCCNC(=S)N/N=C/c1cccc(O)c1O ZINC000007012644 170262440 /nfs/dbraw/zinc/26/24/40/170262440.db2.gz JSCAEEODKVPGLU-RIYZIHGNSA-N 0 0 267.354 1.696 40 30 CDEBRN O=C(C=C1N[C@H]2CCCC[C@@H]2NC1=O)c1cccs1 ZINC000022115297 171353208 /nfs/dbraw/zinc/35/32/08/171353208.db2.gz WVBJXHAAPPRMLS-YNMOXFEVSA-N 0 0 276.361 1.845 40 30 CDEBRN N#Cc1nccnc1N[C@@H]1c2ccccc2C[C@@H]1O ZINC000072082218 176313073 /nfs/dbraw/zinc/31/30/73/176313073.db2.gz UWQHYZFRAQLFQE-QWHCGFSZSA-N 0 0 252.277 1.418 40 30 CDEBRN CCOC(=O)[C@@H]1C[C@@H](C)[C@@](C#N)(S(=O)(=O)CC)C1 ZINC000096532271 265372286 /nfs/dbraw/zinc/37/22/86/265372286.db2.gz DIVQBPDQSUGLSF-CKYFFXLPSA-N 0 0 273.354 1.293 40 30 CDEBRN CCn1c2ccccc2n2c1c(C#N)c(=O)n(CC)c2=O ZINC000001609062 276712028 /nfs/dbraw/zinc/71/20/28/276712028.db2.gz QSGHSJMODIGIGO-UHFFFAOYSA-N 0 0 282.303 1.327 40 30 CDEBRN CC(=O)NC1=C(Cl)C(=O)c2ncccc2C1=O ZINC000001736942 277023414 /nfs/dbraw/zinc/02/34/14/277023414.db2.gz CJZWOIOOUCIALF-UHFFFAOYSA-N 0 0 250.641 1.047 40 30 CDEBRN C[C@@H]1C=CN(N(C)C)C2=C1C(=O)c1cnccc1C2=O ZINC000102940873 277660177 /nfs/dbraw/zinc/66/01/77/277660177.db2.gz PCSMOWAHBVADCZ-SECBINFHSA-N 0 0 269.304 1.657 40 30 CDEBRN CO[C@@H]1CC[C@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000001768257 293787314 /nfs/dbraw/zinc/78/73/14/293787314.db2.gz RDPXBOVKKSDRCJ-GHMZBOCLSA-N 0 0 256.265 1.068 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000006591381 482652336 /nfs/dbraw/zinc/65/23/36/482652336.db2.gz JTVRINISWARVDH-CYBMUJFWSA-N 0 0 289.291 1.218 40 30 CDEBRN CC(C)(C)OC(=O)N[C@H]1C[C@H](OS(C)(=O)=O)C1 ZINC000116356528 1174970151 /nfs/dbraw/zinc/97/01/51/1174970151.db2.gz QGILWUJAWZMBPJ-OCAPTIKFSA-N 0 0 265.331 1.018 40 30 CDEBRN C=CCOc1ccc(C(=O)NCCN2CCOCC2)cc1 ZINC000008494640 342501361 /nfs/dbraw/zinc/50/13/61/342501361.db2.gz BOLXHSLSWKDPKK-UHFFFAOYSA-N 0 0 290.363 1.313 40 30 CDEBRN N#Cc1ccc(NC(=O)COC(=O)c2cccnc2)cc1 ZINC000006472691 348730548 /nfs/dbraw/zinc/73/05/48/348730548.db2.gz XRXWCGMQUKUZIE-UHFFFAOYSA-N 0 0 281.271 1.749 40 30 CDEBRN COc1ccc(OC)c(N2C(=O)C=C(C)[C@]2(O)CC#N)c1 ZINC000001763268 355951353 /nfs/dbraw/zinc/95/13/53/355951353.db2.gz KQFSMRXGZSWVPH-OAHLLOKOSA-N 0 0 288.303 1.599 40 30 CDEBRN CN1C(=O)CS[C@H]1c1cn(Cc2cccc(C#N)c2)nn1 ZINC000216752076 356432189 /nfs/dbraw/zinc/43/21/89/356432189.db2.gz FZBSINYLIJCPRX-AWEZNQCLSA-N 0 0 299.359 1.402 40 30 CDEBRN COC(=O)C1=C(C)NC(=Cc2ccccc2[N+](=O)[O-])C1=O ZINC000016606346 356443144 /nfs/dbraw/zinc/44/31/44/356443144.db2.gz OMAWKQDTQXOASU-JXMROGBWSA-N 0 0 288.259 1.555 40 30 CDEBRN Cc1cc(C)n(/N=C\c2ccccc2O)c(=O)c1C#N ZINC000071782808 356919454 /nfs/dbraw/zinc/91/94/54/356919454.db2.gz AOWRALOLMTYNHT-MFOYZWKCSA-N 0 0 267.288 1.925 40 30 CDEBRN Cc1nc(NC(=N)N)sc1C(=O)Nc1ccccc1 ZINC000058637188 357409137 /nfs/dbraw/zinc/40/91/37/357409137.db2.gz SANWIOHCDCIEKI-UHFFFAOYSA-N 0 0 275.337 1.609 40 30 CDEBRN C=CCNC(=O)CN(c1ccc(C)cc1)S(C)(=O)=O ZINC000019946209 358225995 /nfs/dbraw/zinc/22/59/95/358225995.db2.gz LRWZFWFHKZUJSI-UHFFFAOYSA-N 0 0 282.365 1.063 40 30 CDEBRN O=C(ON1C(=O)N[C@H]2CCCC[C@@H]2C1=O)c1ccccc1 ZINC000104370944 358957502 /nfs/dbraw/zinc/95/75/02/358957502.db2.gz UGUTUIYEHYKGKO-RYUDHWBXSA-N 0 0 288.303 1.869 40 30 CDEBRN CCOC(=O)Cn1c(=N)sc2cc(OC)ccc21 ZINC000061968204 359945924 /nfs/dbraw/zinc/94/59/24/359945924.db2.gz FORIWHGBYKIPBT-UHFFFAOYSA-O 0 0 267.330 1.343 40 30 CDEBRN O=C1C=C(N2CCCCC2)C(=O)C=C1N1CCCCC1 ZINC000001664786 360331793 /nfs/dbraw/zinc/33/17/93/360331793.db2.gz WFIDDRHNWGUXPL-UHFFFAOYSA-N 0 0 274.364 1.878 40 30 CDEBRN C=CC[C@@]1([C@@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O ZINC000003876068 360773424 /nfs/dbraw/zinc/77/34/24/360773424.db2.gz NZXKDOXHBHYTKP-IINYFYTJSA-N 0 0 262.309 1.307 40 30 fda CDEBRN C=CCNC(=O)[C@H]1C=CCN1C(=O)c1ccc(OC)cc1 ZINC000012115052 361266834 /nfs/dbraw/zinc/26/68/34/361266834.db2.gz VEHJMEVGCQKQTM-CQSZACIVSA-N 0 0 286.331 1.378 40 30 CDEBRN C=C[C@@H](OP(=O)(OC)OC)[C@](C)(O)C(C)=O ZINC000001674612 361467608 /nfs/dbraw/zinc/46/76/08/361467608.db2.gz RTLSPMUUWMJQRT-RKDXNWHRSA-N 0 0 252.203 1.299 40 30 CDEBRN C=CCN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575422358 364834397 /nfs/dbraw/zinc/83/43/97/364834397.db2.gz VAOALRPMBUEXEI-AWEZNQCLSA-N 0 0 280.393 1.444 40 30 CDEBRN COC[C@@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218246598 365030384 /nfs/dbraw/zinc/03/03/84/365030384.db2.gz MRLMQYZJTOXQPH-RDBSUJKOSA-N 0 0 279.361 1.662 40 30 CDEBRN N#Cc1cccc(C(=O)N2CC[C@H](Oc3cccnn3)C2)c1 ZINC000225413493 189749837 /nfs/dbraw/zinc/74/98/37/189749837.db2.gz SFGWKJKCRGXCBG-AWEZNQCLSA-N 0 0 294.314 1.642 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000225658534 368066882 /nfs/dbraw/zinc/06/68/82/368066882.db2.gz IMLPHWDQHQIESY-FRRDWIJNSA-N 0 0 297.763 1.949 40 30 CDEBRN N#Cc1c(=O)n(Cc2ccccc2)cnc1N1CCCC1 ZINC000001645586 370339986 /nfs/dbraw/zinc/33/99/86/370339986.db2.gz MKNPBVIFFXEYFA-UHFFFAOYSA-N 0 0 280.331 1.763 40 30 CDEBRN CN(CCOc1cccc(C#N)c1)Cc1ncnn1C ZINC000075023923 374161463 /nfs/dbraw/zinc/16/14/63/374161463.db2.gz QFNMVFCGIDHOLS-UHFFFAOYSA-N 0 0 271.324 1.198 40 30 CDEBRN O=C(NCCNc1ccc(F)cn1)c1cccnc1 ZINC000330032381 374264143 /nfs/dbraw/zinc/26/41/43/374264143.db2.gz MIXYHSNGUXBIKD-UHFFFAOYSA-N 0 0 260.272 1.454 40 30 CDEBRN COCCOCC(=O)N[C@H](C#N)c1ccc(F)cc1F ZINC000079048922 374762850 /nfs/dbraw/zinc/76/28/50/374762850.db2.gz LEODYJPMUGOMIT-GFCCVEGCSA-N 0 0 284.262 1.309 40 30 CDEBRN Cc1nn(C)c(C)c1CCNc1cc(C#N)ccn1 ZINC000330032451 374838451 /nfs/dbraw/zinc/83/84/51/374838451.db2.gz NELSEZUJAZSLRK-UHFFFAOYSA-N 0 0 255.325 1.958 40 30 CDEBRN COc1ccnc(N2CC(Oc3ccc(C#N)cc3)C2)n1 ZINC000162498028 375368288 /nfs/dbraw/zinc/36/82/88/375368288.db2.gz CZWNCKFBNXIMHG-UHFFFAOYSA-N 0 0 282.303 1.624 40 30 CDEBRN CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@@H]2CCC[C@H]21 ZINC000230082197 375498954 /nfs/dbraw/zinc/49/89/54/375498954.db2.gz SKBOIZIHVYFVSF-MGPQQGTHSA-N 0 0 279.384 1.248 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 ZINC000218437940 375835340 /nfs/dbraw/zinc/83/53/40/375835340.db2.gz QQFSZSFNKUUEIF-HZSPNIEDSA-N 0 0 278.377 1.371 40 30 CDEBRN N#Cc1nccnc1NCc1cccc2c1OCCO2 ZINC000067095889 376812384 /nfs/dbraw/zinc/81/23/84/376812384.db2.gz QCWRUBPLJTZXAC-UHFFFAOYSA-N 0 0 268.276 1.732 40 30 CDEBRN N#Cc1ccc(N2CCO[C@H](C(N)=O)C2)cc1C(F)(F)F ZINC000067370571 377034919 /nfs/dbraw/zinc/03/49/19/377034919.db2.gz PBFQPILGNHEPBA-NSHDSACASA-N 0 0 299.252 1.268 40 30 CDEBRN CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccc([N+](=O)[O-])cc1 ZINC000096524518 390538362 /nfs/dbraw/zinc/53/83/62/390538362.db2.gz JVHBHHOSGOUJSY-RWKJSZNZSA-N 0 0 286.309 1.596 40 30 CDEBRN N#Cc1ccc(N2CCOCC2=O)c(C(F)(F)F)c1 ZINC000228959002 391341518 /nfs/dbraw/zinc/34/15/18/391341518.db2.gz DCOJYRKYWUJCON-UHFFFAOYSA-N 0 0 270.210 1.940 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1ccc(F)cc1 ZINC000242548252 391942568 /nfs/dbraw/zinc/94/25/68/391942568.db2.gz LFMUIXYSHJJYAH-QJPTWQEYSA-N 0 0 253.298 1.866 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2ccsc2)C(=O)NC1=S ZINC000231417667 392707557 /nfs/dbraw/zinc/70/75/57/392707557.db2.gz WWZNWIHBJONKSV-RMKNXTFCSA-N 0 0 278.358 1.561 40 30 CDEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000252514451 392796858 /nfs/dbraw/zinc/79/68/58/392796858.db2.gz CMFZPBWFDROWEW-OUCADQQQSA-N 0 0 293.344 1.270 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225650957 393197087 /nfs/dbraw/zinc/19/70/87/393197087.db2.gz UJLSAFIAEVIAHP-QJPTWQEYSA-N 0 0 285.752 1.353 40 30 CDEBRN C=CCNC(=O)CN1CCC(O)(c2ccccc2F)CC1 ZINC000004967538 170046423 /nfs/dbraw/zinc/04/64/23/170046423.db2.gz DBYJELFUGWSWDM-UHFFFAOYSA-N 0 0 292.354 1.411 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 ZINC000004982968 170048740 /nfs/dbraw/zinc/04/87/40/170048740.db2.gz ZVLOPMNVFLSSAA-XKEOVMKSSA-N 0 0 262.305 1.246 40 30 CDEBRN COc1ccc([C@H]2N(C=O)C[C@]34C[C@]23C=CC(=O)C4)cc1O ZINC000005085163 170064952 /nfs/dbraw/zinc/06/49/52/170064952.db2.gz VPBCOANKAOMTIB-IXDOHACOSA-N 0 0 299.326 1.819 40 30 CDEBRN COc1cc(OC)c(/C=N/N2CCN(C)CC2)c(OC)c1 ZINC000006673194 170225084 /nfs/dbraw/zinc/22/50/84/170225084.db2.gz AETXNYCJJIWMLN-LFIBNONCSA-N 0 0 293.367 1.294 40 30 CDEBRN CC(=CC(=O)N[C@@H](C)c1ccccc1)NNC(N)=S ZINC000013556257 170561758 /nfs/dbraw/zinc/56/17/58/170561758.db2.gz ZSAVEYWBTHYVLH-JSJZUPIVSA-N 0 0 278.381 1.463 40 30 CDEBRN Cc1nn(C)cc1CN(C)C(=O)c1cccc(C#N)c1 ZINC000028218779 171550176 /nfs/dbraw/zinc/55/01/76/171550176.db2.gz OHZUIBFNHIGZAG-UHFFFAOYSA-N 0 0 268.320 1.872 40 30 CDEBRN C=C(Br)CN1CCNC(=O)[C@@H]1C(C)C ZINC000066666258 175762674 /nfs/dbraw/zinc/76/26/74/175762674.db2.gz AIFUVTHAAPWZGY-VIFPVBQESA-N 0 0 261.163 1.351 40 30 CDEBRN CC(C)=C1C[C@]2(CO)C(=CC1=O)CC[C@H](O)[C@H]2C ZINC000077257613 177245589 /nfs/dbraw/zinc/24/55/89/177245589.db2.gz VXPARNCTMSWSHF-GVUJHPQVSA-N 0 0 250.338 1.847 40 30 biogenic,in-vitro CDEBRN COC(=O)c1sc(NC(=S)NC(C)=O)c(C#N)c1C ZINC000021596508 263774122 /nfs/dbraw/zinc/77/41/22/263774122.db2.gz OAMDKEQWOOPDDS-UHFFFAOYSA-N 0 0 297.361 1.548 40 30 CDEBRN Cn1cc([C@H](NC(=O)c2nccnc2N)C(C)(C)C)cn1 ZINC000331028558 264100415 /nfs/dbraw/zinc/10/04/15/264100415.db2.gz WYTSDEOGOHKTSK-NSHDSACASA-N 0 0 288.355 1.884 40 30 CDEBRN C=C(C)CN1CCN(C(=O)C[C@H](C)n2cccn2)CC1 ZINC000072398290 264267081 /nfs/dbraw/zinc/26/70/81/264267081.db2.gz FDWNESHRQQUOEJ-AWEZNQCLSA-N 0 0 276.384 1.555 40 30 CDEBRN C=CCN1CC[C@@]2(CCCN(C(=O)[C@H]3CCOC3)C2)C1=O ZINC000096224124 264779947 /nfs/dbraw/zinc/77/99/47/264779947.db2.gz AYSSCRFCDIGGJP-XJKSGUPXSA-N 0 0 292.379 1.050 40 30 CDEBRN N#Cc1ncn(CC(=O)N(C2CC2)C2CCCC2)n1 ZINC000048597915 424260755 /nfs/dbraw/zinc/26/07/55/424260755.db2.gz KCTKHTJHCTZBNH-UHFFFAOYSA-N 0 0 259.313 1.083 40 30 CDEBRN CC(=O)NC1=C(N2CC[C@@H]2C)C(=O)c2ccccc2C1=O ZINC000006481131 277023765 /nfs/dbraw/zinc/02/37/65/277023765.db2.gz KWYZWCDHUVAMQJ-VIFPVBQESA-N 0 0 284.315 1.508 40 30 CDEBRN C[C@@](O)(C#Cc1ccccc1)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000005534699 289110549 /nfs/dbraw/zinc/11/05/49/289110549.db2.gz DXQYIMQYFZAODR-GDBMZVCRSA-N 0 0 273.332 1.338 40 30 CDEBRN NC(=S)N/N=C/c1cc2c(cc1Cl)OCO2 ZINC000408894387 295199669 /nfs/dbraw/zinc/19/96/69/295199669.db2.gz HZCUFYFHNMVSSX-KGVSQERTSA-N 0 0 257.702 1.236 40 30 CDEBRN Cc1nn(CCC#N)cc1I ZINC000072339232 329112059 /nfs/dbraw/zinc/11/20/59/329112059.db2.gz TZFDTWLACHQDFV-UHFFFAOYSA-N 0 0 261.066 1.710 40 30 CDEBRN CC1=NN(CCC#N)C(=O)/C1=C/c1ccc(N)cc1 ZINC000100150843 1174633210 /nfs/dbraw/zinc/63/32/10/1174633210.db2.gz CTIFVGPFYUZBQQ-UKTHLTGXSA-N 0 0 254.293 1.784 40 30 CDEBRN CCOC(=O)C(N=Nc1ccc(F)cc1)C(=O)OCC ZINC000005795754 1164585007 /nfs/dbraw/zinc/58/50/07/1164585007.db2.gz QJAUPWCKJKMSIC-UHFFFAOYSA-N 0 0 282.271 1.720 40 30 CDEBRN COC(=O)/C(C#N)=N/C=C(/c1ccccc1)N(C)C ZINC000239562609 361746483 /nfs/dbraw/zinc/74/64/83/361746483.db2.gz FTDDRRYLGPYUQG-UHFFFAOYSA-N 0 0 257.293 1.684 40 30 CDEBRN C=CCN1C(=O)C(=CNCCCC(C)C)C(=O)NC1=S ZINC000100962690 361975240 /nfs/dbraw/zinc/97/52/40/361975240.db2.gz IAWNAZSQEYBDQV-PKNBQFBNSA-N 0 0 295.408 1.325 40 30 CDEBRN Nn1cnnc1N=NCc1c(Cl)cccc1Cl ZINC000254290234 362447809 /nfs/dbraw/zinc/44/78/09/362447809.db2.gz KHCYGOIWSWLPNL-UHFFFAOYSA-N 0 0 271.111 1.745 40 30 CDEBRN N#Cc1cc(N)ccc1N1CCN(c2ncccn2)CC1 ZINC000020135176 283100911 /nfs/dbraw/zinc/10/09/11/283100911.db2.gz JTAHWWSBQNWXMS-UHFFFAOYSA-N 0 0 280.335 1.257 40 30 CDEBRN CN(C)/C=[NH+]/[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000015777623 356423917 /nfs/dbraw/zinc/42/39/17/356423917.db2.gz SMZZYFZZFGQZFO-UXBLZVDNSA-N 0 0 253.218 1.420 40 30 CDEBRN CN(C)C=NN=C1CC(C)(C)Cc2n[nH]c(=O)cc21 ZINC000033246157 356797523 /nfs/dbraw/zinc/79/75/23/356797523.db2.gz DFNHZIJIMLIUNJ-UYSZGSBFSA-N 0 0 261.329 1.036 40 30 CDEBRN COc1cc(C=NNc2cn[nH]c(=O)c2Cl)ccc1O ZINC000032673710 356785444 /nfs/dbraw/zinc/78/54/44/356785444.db2.gz YVKIRGPRRPJMBA-RZNTYIFUSA-N 0 0 294.698 1.996 40 30 CDEBRN C#CCOC(=O)c1cc(Br)cc2n[nH]nc21 ZINC000073633941 356937530 /nfs/dbraw/zinc/93/75/30/356937530.db2.gz IUFZRVNQMGJRSV-UHFFFAOYSA-N 0 0 280.081 1.510 40 30 CDEBRN CCOC(=O)C(N=Nc1ccccc1O)C(C)=O ZINC000017186131 356977907 /nfs/dbraw/zinc/97/79/07/356977907.db2.gz YBWWYGBBWHVWAC-SDNWHVSQSA-N 0 0 250.254 1.312 40 30 CDEBRN COc1ccc(C=Nc2c(N)[nH]c(=S)[nH]c2=O)cc1 ZINC000104198954 358951207 /nfs/dbraw/zinc/95/12/07/358951207.db2.gz SXSRMSYXURAQII-NSIKDUERSA-N 0 0 276.321 1.812 40 30 CDEBRN COC(=O)N1C=C[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000001711461 291179672 /nfs/dbraw/zinc/17/96/72/291179672.db2.gz DXXCIEQGXVRDTN-GHMZBOCLSA-N 0 0 279.259 1.204 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 ZINC000005341448 360787687 /nfs/dbraw/zinc/78/76/87/360787687.db2.gz IHJJQRWGZDGKAE-YTTQYIQMSA-N 0 0 264.321 1.182 40 30 CDEBRN CCOc1ccc(C(=O)C=C(O)C(=O)OC)c(OC)c1 ZINC000100010642 364102727 /nfs/dbraw/zinc/10/27/27/364102727.db2.gz KXDKYXZRSMFUQD-WQLSENKSSA-N 0 0 280.276 1.892 40 30 CDEBRN CCOC[C@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009808 189713214 /nfs/dbraw/zinc/71/32/14/189713214.db2.gz WVEDPEDNPMUKOU-MELADBBJSA-N 0 0 279.361 1.743 40 30 CDEBRN COCCn1nc(OCc2ccc(C)cc2)c(C#N)c1N ZINC000225838088 189765337 /nfs/dbraw/zinc/76/53/37/189765337.db2.gz SOSINDIYAKORMS-UHFFFAOYSA-N 0 0 286.335 1.871 40 30 CDEBRN COC[C@]1(C#N)[C@H](c2ccc(C)cc2)[C@@H]1S(C)(=O)=O ZINC000218246662 370076994 /nfs/dbraw/zinc/07/69/94/370076994.db2.gz MRLMQYZJTOXQPH-HZSPNIEDSA-N 0 0 279.361 1.662 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1cccc(F)c1 ZINC000218584614 373047067 /nfs/dbraw/zinc/04/70/67/373047067.db2.gz QUFHTXMXTIAHLC-SDDRHHMPSA-N 0 0 253.298 1.866 40 30 CDEBRN N#Cc1ccc(Sc2nc(N)cc(=O)[nH]2)c([N+](=O)[O-])c1 ZINC000016384403 373082170 /nfs/dbraw/zinc/08/21/70/373082170.db2.gz ZNNUBEDYNHSSSY-UHFFFAOYSA-N 0 0 289.276 1.283 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@@H](O)[C@H]12 ZINC000253388442 373681405 /nfs/dbraw/zinc/68/14/05/373681405.db2.gz VNVJJYZZBJKJFF-XMPBJOIFSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN N#Cc1cc(N)ccc1Nc1ccc(S(N)(=O)=O)cc1 ZINC000408712733 374111651 /nfs/dbraw/zinc/11/16/51/374111651.db2.gz LVGSXRDTCVPOTR-UHFFFAOYSA-N 0 0 288.332 1.531 40 30 CDEBRN CCCC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462082 374662146 /nfs/dbraw/zinc/66/21/46/374662146.db2.gz FOOWPSAOLRVBOS-UHFFFAOYSA-N 0 0 272.352 1.589 40 30 CDEBRN Cc1cccn2cc(CCNc3nccnc3C#N)nc12 ZINC000080676060 374979854 /nfs/dbraw/zinc/97/98/54/374979854.db2.gz WRVSLWMSJVUHTQ-UHFFFAOYSA-N 0 0 278.319 1.959 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)CO ZINC000225655452 375177726 /nfs/dbraw/zinc/17/77/26/375177726.db2.gz RDPXUKRCBHHIDC-FRRDWIJNSA-N 0 0 283.324 1.228 40 30 CDEBRN CCc1c(N)cc(C#N)n1CC(=O)N1CCC[C@@H](C)C1 ZINC000225858442 375219607 /nfs/dbraw/zinc/21/96/07/375219607.db2.gz UCASBFAXPZQUQJ-LLVKDONJSA-N 0 0 274.368 1.763 40 30 CDEBRN C[C@@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cccc1F ZINC000132323943 375454154 /nfs/dbraw/zinc/45/41/54/375454154.db2.gz MSKODHCVGRHHSU-QMMMGPOBSA-N 0 0 281.262 1.664 40 30 CDEBRN CCOC[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218411364 375828741 /nfs/dbraw/zinc/82/87/41/375828741.db2.gz VXUOCSCKCWWYRI-RDBSUJKOSA-N 0 0 297.351 1.883 40 30 CDEBRN COC(=O)C(N=Nc1cccc(Cl)c1)C(=O)OC ZINC000000320486 169607875 /nfs/dbraw/zinc/60/78/75/169607875.db2.gz UMWHQOYBDYLLKZ-UHFFFAOYSA-N 0 0 270.672 1.454 40 30 CDEBRN CCn1nnnc1NC(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000000514931 169660034 /nfs/dbraw/zinc/66/00/34/169660034.db2.gz CFYJLILWHGECCR-UHFFFAOYSA-N 0 0 296.674 1.891 40 30 CDEBRN C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(CC)o3)C[C@H]21 ZINC000096246303 390984660 /nfs/dbraw/zinc/98/46/60/390984660.db2.gz IJOWKYQJUIWCPO-HUUCEWRRSA-N 0 0 290.363 1.440 40 30 CDEBRN CN(C)c1cc(NC(=O)[C@@H]2COCCN2C)ccn1 ZINC000328964861 391400135 /nfs/dbraw/zinc/40/01/35/391400135.db2.gz MBFSYHPQZHWDPU-NSHDSACASA-N 0 0 264.329 1.066 40 30 CDEBRN C=CCNc1nc(NCCCOC)nc(SC)n1 ZINC000002546513 169806749 /nfs/dbraw/zinc/80/67/49/169806749.db2.gz ZCKQHUDOTZAQRS-UHFFFAOYSA-N 0 0 269.374 1.640 40 30 CDEBRN Nn1cnnc1N=NCc1cccc2ccccc21 ZINC000004596753 169988392 /nfs/dbraw/zinc/98/83/92/169988392.db2.gz OIDLMFANXLQYPW-OVCLIPMQSA-N 0 0 252.281 1.591 40 30 CDEBRN C/C(=N\NC(=S)N1CCCCC1)c1cccc[n+]1[O-] ZINC000005496050 170104240 /nfs/dbraw/zinc/10/42/40/170104240.db2.gz GKCMNVUSRYGEMB-SDNWHVSQSA-N 0 0 278.381 1.404 40 30 CDEBRN CCOC(=O)[C@H](NC(C)=O)C(C)N=Nc1ccccc1 ZINC000005575205 170115305 /nfs/dbraw/zinc/11/53/05/170115305.db2.gz GQWCKZYVICZJOZ-BVTUPMQUSA-N 0 0 277.324 1.542 40 30 CDEBRN CCOc1c(OC)cc(/C=N/n2cnnc2)cc1[N+](=O)[O-] ZINC000005718417 170132583 /nfs/dbraw/zinc/13/25/83/170132583.db2.gz SQWKAZPTJQKIBN-GIDUJCDVSA-N 0 0 291.267 1.476 40 30 CDEBRN C[C@]1(C=O)C(=O)CC[C@]2(C)[C@H]3CC(=O)O[C@@H]3CC[C@@H]12 ZINC000005883250 170150145 /nfs/dbraw/zinc/15/01/45/170150145.db2.gz HCWZQNNOOOZJLI-BOVGIHKQSA-N 0 0 264.321 1.903 40 30 CDEBRN CCOc1cc(/C=N/NC(N)=S)ccc1OC ZINC000006078332 170173973 /nfs/dbraw/zinc/17/39/73/170173973.db2.gz IGXKRJAUUHOOMU-NTUHNPAUSA-N 0 0 253.327 1.261 40 30 CDEBRN O=[S@@]1OC[C@@H](COc2ccc(Br)cc2)O1 ZINC000006221801 170183449 /nfs/dbraw/zinc/18/34/49/170183449.db2.gz ISUBASKMPFSHFW-PSLIRLAXSA-N 0 0 293.138 1.822 40 30 CDEBRN C=CCNC(=S)NCc1ccc2c(c1)OCO2 ZINC000006262038 170186378 /nfs/dbraw/zinc/18/63/78/170186378.db2.gz OCFSASWZMCTUAB-UHFFFAOYSA-N 0 0 250.323 1.565 40 30 CDEBRN Cc1cc(=O)[n-]c(NC(=[NH2+])N2C[C@@H](C)C[C@H](C)C2)n1 ZINC000035655783 172332509 /nfs/dbraw/zinc/33/25/09/172332509.db2.gz GNZMVRUSFAZOCX-IUCAKERBSA-N 0 0 263.345 1.002 40 30 CDEBRN N#Cc1nn(CC(F)F)cc1I ZINC000072339307 176371507 /nfs/dbraw/zinc/37/15/07/176371507.db2.gz NOTLBDJJJVZQRP-UHFFFAOYSA-N 0 0 283.019 1.624 40 30 CDEBRN Cc1cc(CCNC(=O)c2ccc(C#N)cc2)on1 ZINC000077122851 177226369 /nfs/dbraw/zinc/22/63/69/177226369.db2.gz BNKWDEJYAHCCAB-UHFFFAOYSA-N 0 0 255.277 1.827 40 30 CDEBRN CCCCCCCc1nc2c([nH]1)n(C)c(=O)n(C)c2=O ZINC000095902466 260558093 /nfs/dbraw/zinc/55/80/93/260558093.db2.gz IDRUVEWEPXUION-UHFFFAOYSA-N 0 0 278.356 1.473 40 30 CDEBRN Cc1c(C#N)c2n(c(=O)c1C#N)NC1(CCCC1)N2 ZINC000005536654 280200923 /nfs/dbraw/zinc/20/09/23/280200923.db2.gz YUBOXKJQQBMPSS-UHFFFAOYSA-N 0 0 255.281 1.139 40 30 CDEBRN CC(=O)N1CCC(=NOC(=O)c2cccnc2)CC1 ZINC000408612303 526525921 /nfs/dbraw/zinc/52/59/21/526525921.db2.gz VIFFYHVIGYNDOC-UHFFFAOYSA-N 0 0 261.281 1.237 40 30 CDEBRN CC(C)OC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)CC#N ZINC000253372828 362424997 /nfs/dbraw/zinc/42/49/97/362424997.db2.gz GVSTXRXQPQZIOF-OBJOEFQTSA-N 0 0 266.341 1.331 40 30 CDEBRN CCOC(=O)/C(=N/[O-])c1ccccc1CC[NH2+]C ZINC000091302132 180129185 /nfs/dbraw/zinc/12/91/85/180129185.db2.gz MCSRKCATVHBCCD-NTCAYCPXSA-N 0 0 250.298 1.190 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(Cl)c(C(=O)OC)c1 ZINC000156782934 188282052 /nfs/dbraw/zinc/28/20/52/188282052.db2.gz AIZNCBRCTBHKJB-UHFFFAOYSA-N 0 0 289.740 1.591 40 30 CDEBRN COc1cc(NN=C(C#N)C#N)cc(OC)c1OC ZINC000001698069 355947642 /nfs/dbraw/zinc/94/76/42/355947642.db2.gz SZLZINHKPROFHT-UHFFFAOYSA-N 0 0 260.253 1.527 40 30 CDEBRN COc1cc2ccnc(/C=N\NC(N)=S)c2cc1OC ZINC000016969936 356450544 /nfs/dbraw/zinc/45/05/44/356450544.db2.gz VOTUEQKONNOGRR-APSNUPSMSA-N 0 0 290.348 1.419 40 30 CDEBRN CN(C)CSC(=N)N[C@@H](O)C(Cl)(Cl)Cl ZINC000031912320 356771953 /nfs/dbraw/zinc/77/19/53/356771953.db2.gz IUBAAKNJVPIKBE-BYPYZUCNSA-N 0 0 280.608 1.242 40 30 in-vitro CDEBRN CC(=O)N1CC[C@H](OS(=O)(=O)c2ccc(C)cc2)C1 ZINC000079436857 356996809 /nfs/dbraw/zinc/99/68/09/356996809.db2.gz WIAHQQQSWYCFKR-LBPRGKRZSA-N 0 0 283.349 1.321 40 30 CDEBRN COCCn1nc(Cc2ccccc2)c(C#N)c1N ZINC000225837788 359399599 /nfs/dbraw/zinc/39/95/99/359399599.db2.gz XFQZRUSWNKLMOT-UHFFFAOYSA-N 0 0 256.309 1.574 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)C[C@@H](O)[C@H](O)C(=C)[C@@H]3C[C@@H]12 ZINC000005341450 360787099 /nfs/dbraw/zinc/78/70/99/360787099.db2.gz IHJJQRWGZDGKAE-BXCDGJFSSA-N 0 0 264.321 1.182 40 30 CDEBRN C=CCNC(=O)N1CCC[C@@H](CNC(=O)C(C)(C)C)C1 ZINC000079036873 374760146 /nfs/dbraw/zinc/76/01/46/374760146.db2.gz NAZGASZLSCZSQC-LBPRGKRZSA-N 0 0 281.400 1.756 40 30 CDEBRN C#CCN(CC#N)S(=O)(=O)c1c(C)cccc1F ZINC000225588257 375168463 /nfs/dbraw/zinc/16/84/63/375168463.db2.gz ARHWOJPQGJYSSA-UHFFFAOYSA-N 0 0 266.297 1.282 40 30 CDEBRN C#C[C@H](NC(=O)NCCCc1c(C)nn(C)c1C)C(C)C ZINC000225593982 375170307 /nfs/dbraw/zinc/17/03/07/375170307.db2.gz WQKONXXFFVNUSD-HNNXBMFYSA-N 0 0 290.411 1.927 40 30 CDEBRN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1c(F)cccc1F ZINC000132324152 375454494 /nfs/dbraw/zinc/45/44/94/375454494.db2.gz MSKODHCVGRHHSU-MRVPVSSYSA-N 0 0 281.262 1.664 40 30 CDEBRN CC(C)(C)OC(=O)N[C@]1(C=O)CC[C@@H](S(C)(=O)=O)C1 ZINC000217941159 375763922 /nfs/dbraw/zinc/76/39/22/375763922.db2.gz UKFJLBQIKCTFRU-BXKDBHETSA-N 0 0 291.369 1.046 40 30 CDEBRN C=CCN1CC[C@@]2(CCCN(c3ccc(C)nn3)C2)C1=O ZINC000096224114 378388266 /nfs/dbraw/zinc/38/82/66/378388266.db2.gz HRYKXKYIEDZTHD-MRXNPFEDSA-N 0 0 286.379 1.790 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@@]1(C#N)CO ZINC000225635946 256700149 /nfs/dbraw/zinc/70/01/49/256700149.db2.gz OUNXBPCSWYILCM-BFHYXJOUSA-N 0 0 295.360 1.098 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@@]1(C#N)CO ZINC000225632910 256700249 /nfs/dbraw/zinc/70/02/49/256700249.db2.gz WVSXHUFUQSFFFC-YNEHKIRRSA-N 0 0 265.334 1.089 40 30 CDEBRN Cc1cc(I)ncc1/C=N/O ZINC000072225972 390626085 /nfs/dbraw/zinc/62/60/85/390626085.db2.gz WTZVHLMZGSBQJL-ONNFQVAWSA-N 0 0 262.050 1.803 40 30 CDEBRN C=CCN1CC[C@@]2(CCCN(C(=O)[C@@H]3CCOC3)C2)C1=O ZINC000096224121 390983450 /nfs/dbraw/zinc/98/34/50/390983450.db2.gz AYSSCRFCDIGGJP-CZUORRHYSA-N 0 0 292.379 1.050 40 30 CDEBRN C=CC[C@@H](NC(=O)Cc1ccccc1)C(=O)OCC ZINC000001646271 391424375 /nfs/dbraw/zinc/42/43/75/391424375.db2.gz YCTLQJKLYIIJDN-CYBMUJFWSA-N 0 0 261.321 1.853 40 30 CDEBRN COC[C@](C)(C#N)NC(=O)[C@@H]1CCc2ccccc21 ZINC000330481287 391429437 /nfs/dbraw/zinc/42/94/37/391429437.db2.gz PGTAUCVYNUTQOW-HIFRSBDPSA-N 0 0 258.321 1.761 40 30 CDEBRN CCNC(=S)N/N=C/c1cc2c(cc1OC)OCO2 ZINC000033730033 392706098 /nfs/dbraw/zinc/70/60/98/392706098.db2.gz WUNGNHNOTXHXTG-MKMNVTDBSA-N 0 0 281.337 1.242 40 30 CDEBRN COc1cc(NN=Cc2ccccc2[N+](=O)[O-])ncn1 ZINC000004595658 169988431 /nfs/dbraw/zinc/98/84/31/169988431.db2.gz IMBLGQZSRKVZRS-VIZOYTHASA-N 0 0 273.252 1.839 40 30 CDEBRN C=CCNC(=O)Nc1nonc1-c1nc2ccccc2[nH]1 ZINC000005377319 170091269 /nfs/dbraw/zinc/09/12/69/170091269.db2.gz GZTNUJNEQFBMLW-UHFFFAOYSA-N 0 0 284.279 1.920 40 30 CDEBRN C=CCNC(=S)n1nnc2cc(Cl)ccc21 ZINC000006262050 170186458 /nfs/dbraw/zinc/18/64/58/170186458.db2.gz HLGIXBWDUHZZID-UHFFFAOYSA-N 0 0 252.730 1.993 40 30 CDEBRN CC(=CC(=O)Nc1ccc(C)cc1)NNC(N)=S ZINC000006487183 170205641 /nfs/dbraw/zinc/20/56/41/170205641.db2.gz QJAQWCKSIJWEKL-OQLLNIDSSA-N 0 0 264.354 1.533 40 30 CDEBRN C=CCNC(=O)[C@@H]1C=CCN1C(=O)c1ccccc1F ZINC000019016065 170751309 /nfs/dbraw/zinc/75/13/09/170751309.db2.gz NIVNCMWYPVTIKV-ZDUSSCGKSA-N 0 0 274.295 1.509 40 30 CDEBRN CC1=C2C=C(CO)[C@H](CO)CC[C@]2(C)CCC1=O ZINC000031166339 171633057 /nfs/dbraw/zinc/63/30/57/171633057.db2.gz DPBOXKYWJVXMAW-XHDPSFHLSA-N 0 0 250.338 1.993 40 30 biogenic,in-vitro CDEBRN Cn1c(=O)[nH]nc1SCCOc1ccc(C#N)cc1 ZINC000043940812 175126116 /nfs/dbraw/zinc/12/61/16/175126116.db2.gz IDZKAPCWAZFFOH-UHFFFAOYSA-N 0 0 276.321 1.151 40 30 CDEBRN CS(=O)(=O)OCC(F)(F)C(F)(F)C(F)(F)F ZINC000072265995 176352254 /nfs/dbraw/zinc/35/22/54/176352254.db2.gz BIAQIBMKUAWVNN-UHFFFAOYSA-N 0 0 278.145 1.796 40 30 CDEBRN N#Cc1ccc(NCC2(O)CCOCC2)c(F)c1 ZINC000072293774 176362466 /nfs/dbraw/zinc/36/24/66/176362466.db2.gz BFMHNGNCYYDUOO-UHFFFAOYSA-N 0 0 250.273 1.651 40 30 CDEBRN N#CC1=C(N)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000004945499 294813981 /nfs/dbraw/zinc/81/39/81/294813981.db2.gz MEQXLKOKQIDFIW-DTWKUNHWSA-N 0 0 298.281 1.166 40 30 CDEBRN N#Cc1ccccc1N1C(=O)c2ccccc2S1(=O)=O ZINC000000811699 294970603 /nfs/dbraw/zinc/97/06/03/294970603.db2.gz ZWLCWNQRFUKXAJ-UHFFFAOYSA-N 0 0 284.296 1.907 40 30 CDEBRN NC(=O)[C@@]1(c2ccccn2)O[C@@H]1c1ccc(F)cc1 ZINC000000162519 303322283 /nfs/dbraw/zinc/32/22/83/303322283.db2.gz SXXUZNQDFMJVOX-OCCSQVGLSA-N 0 0 258.252 1.673 40 30 CDEBRN C=CCNC(=O)C(=O)NCCCCc1ccccc1 ZINC000408708154 526520904 /nfs/dbraw/zinc/52/09/04/526520904.db2.gz OKUPCXYOQVAJLG-UHFFFAOYSA-N 0 0 260.337 1.428 40 30 CDEBRN CC(C)[C@](C)(C#N)NC(=O)COC(=O)[C@H]1C[C@@H]1C ZINC000006640641 527931813 /nfs/dbraw/zinc/93/18/13/527931813.db2.gz QHQPCIZCMMZYFN-KWBADKCTSA-N 0 0 252.314 1.240 40 30 CDEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)N(C)C)C2 ZINC000096039708 185069260 /nfs/dbraw/zinc/06/92/60/185069260.db2.gz ZVKCFHUTQZIGER-HIFRSBDPSA-N 0 0 282.384 1.742 40 30 CDEBRN CC(C)(C)C(=O)C(O)=CC(=O)C(=O)Nc1nccs1 ZINC000104829309 186025556 /nfs/dbraw/zinc/02/55/56/186025556.db2.gz YNMNIQMCDFXLOO-VURMDHGXSA-N 0 0 282.321 1.708 40 30 CDEBRN Cc1cc(C)cc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1 ZINC000256046628 350908037 /nfs/dbraw/zinc/90/80/37/350908037.db2.gz HEKLPYSVBWMNJS-UHFFFAOYSA-N 0 0 296.378 1.508 40 30 CDEBRN N#Cc1nn(-c2cccc([N+](=O)[O-])c2)nc1N1CCCC1 ZINC000256046637 350908167 /nfs/dbraw/zinc/90/81/67/350908167.db2.gz HFDWWUWABLFBGS-UHFFFAOYSA-N 0 0 284.279 1.647 40 30 CDEBRN CCS(=O)(=O)CCN1CC(Oc2ccc(C#N)cc2)C1 ZINC000158571708 188382472 /nfs/dbraw/zinc/38/24/72/188382472.db2.gz CVSILTLJEWQXSG-UHFFFAOYSA-N 0 0 294.376 1.056 40 30 CDEBRN N#CC1=C(N)Nc2nc(N)[nH]c(=O)c2[C@@H]1c1ccc(F)cc1 ZINC000004945497 363263925 /nfs/dbraw/zinc/26/39/25/363263925.db2.gz MEQXLKOKQIDFIW-RKDXNWHRSA-N 0 0 298.281 1.166 40 30 CDEBRN N#CCc1nn(-c2ccccc2)c2ncnc(N)c12 ZINC000001628381 355943382 /nfs/dbraw/zinc/94/33/82/355943382.db2.gz NCVILFMSROPJJB-UHFFFAOYSA-N 0 0 250.265 1.464 40 30 CDEBRN CS(=O)(=O)N(CCC#N)c1ccc(C=O)cc1 ZINC000001625371 355943454 /nfs/dbraw/zinc/94/34/54/355943454.db2.gz KNUOZBGPBBRXAG-UHFFFAOYSA-N 0 0 252.295 1.179 40 30 CDEBRN Nc1ccccc1C(=O)ONC(=O)c1ccccc1 ZINC000001737080 355950634 /nfs/dbraw/zinc/95/06/34/355950634.db2.gz UQCHNVXMGZUMLU-UHFFFAOYSA-N 0 0 256.261 1.771 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2\C(=O)[C@H]3CC[C@@H]2C3)cc1 ZINC000016999151 356451209 /nfs/dbraw/zinc/45/12/09/356451209.db2.gz GUADFUXUUFDFET-NUCGBIJZSA-N 0 0 292.360 1.628 40 30 CDEBRN CCOC(OCC)/C(=C\N(C)C)N=C(C#N)C#N ZINC000017138809 356454804 /nfs/dbraw/zinc/45/48/04/356454804.db2.gz CBFAAXLNNUZWRM-PKNBQFBNSA-N 0 0 250.302 1.277 40 30 CDEBRN CCOC(=O)[C@H](NC(C)=O)C(C)N=Nc1ccccc1 ZINC000017146746 356455274 /nfs/dbraw/zinc/45/52/74/356455274.db2.gz GQWCKZYVICZJOZ-YDRQLGOLSA-N 0 0 277.324 1.542 40 30 CDEBRN CC(=CC(=O)Nc1ccccc1)NNC(N)=S ZINC000017211509 356456652 /nfs/dbraw/zinc/45/66/52/356456652.db2.gz KJXYWKHNGSPGLT-ZSOIEALJSA-N 0 0 250.327 1.224 40 30 CDEBRN CCOC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(C)=O ZINC000016682076 356444242 /nfs/dbraw/zinc/44/42/42/356444242.db2.gz LEZZGIPZOVGOBH-SDNWHVSQSA-N 0 0 279.252 1.515 40 30 CDEBRN O=[N+]([O-])c1ccccc1/C=N\NC1=CS(=O)(=O)C=C1 ZINC000031666980 356767966 /nfs/dbraw/zinc/76/79/66/356767966.db2.gz RRPYXUGWYGXOSL-GHXNOFRVSA-N 0 0 279.277 1.302 40 30 CDEBRN N#CC(=NNC(=N)N)c1cccc(Cl)c1Cl ZINC000034098298 356809972 /nfs/dbraw/zinc/80/99/72/356809972.db2.gz BXDSJOGMJUKSAE-CHHVJCJISA-N 0 0 256.096 1.704 40 30 CDEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccccc1)C(C)=O ZINC000222743148 358017865 /nfs/dbraw/zinc/01/78/65/358017865.db2.gz SAXATLFGSWPDDQ-GFCCVEGCSA-N 0 0 260.337 1.726 40 30 CDEBRN C[C@@H](CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O ZINC000100798256 358835011 /nfs/dbraw/zinc/83/50/11/358835011.db2.gz OWGJODGIHAHWQP-FPEDAYMGSA-N 0 0 282.343 1.712 40 30 CDEBRN COc1ccc(/C(C)=N\NC(N)=S)cc1[N+](=O)[O-] ZINC000056683354 359085705 /nfs/dbraw/zinc/08/57/05/359085705.db2.gz LIMQSBGTRGCVNA-SDQBBNPISA-N 0 0 268.298 1.161 40 30 CDEBRN C=CCNC(=O)C(=O)NCCOc1ccc(Cl)cc1 ZINC000059474726 359819368 /nfs/dbraw/zinc/81/93/68/359819368.db2.gz HYKNDQKIBZUHMR-UHFFFAOYSA-N 0 0 282.727 1.137 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)sc(=O)n2CC ZINC000225686231 360611189 /nfs/dbraw/zinc/61/11/89/360611189.db2.gz ADGSJJMAABQERC-UHFFFAOYSA-N 0 0 298.389 1.547 40 30 CDEBRN C=CCNC(=O)[C@H]1[C@H]2C=C[C@H](C2)[C@@H]1C(=O)NCC=C ZINC000017047487 364045476 /nfs/dbraw/zinc/04/54/76/364045476.db2.gz UTYILTQSWPUKME-RNJOBUHISA-N 0 0 260.337 1.029 40 30 CDEBRN COC(=O)C(O)=CC(=O)c1ccc(C)cc1OC ZINC000100027867 364103459 /nfs/dbraw/zinc/10/34/59/364103459.db2.gz BPDUVBBHLMFXJX-XFFZJAGNSA-N 0 0 250.250 1.801 40 30 CDEBRN N#Cc1ccc(C(=O)NCC[C@@H](O)C2CCOCC2)cc1 ZINC000217914427 189712222 /nfs/dbraw/zinc/71/22/22/189712222.db2.gz KLMIANDXZKTCDG-OAHLLOKOSA-N 0 0 288.347 1.466 40 30 CDEBRN O=C(NCC#CCN1CCOCC1)c1cccc(Cl)c1 ZINC000075164841 367957477 /nfs/dbraw/zinc/95/74/77/367957477.db2.gz NGZMJERNYGQIMB-UHFFFAOYSA-N 0 0 292.766 1.405 40 30 CDEBRN Cc1cc(C#N)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000223714021 370114628 /nfs/dbraw/zinc/11/46/28/370114628.db2.gz YTOCLJISXHDXEB-UHFFFAOYSA-N 0 0 275.333 1.613 40 30 CDEBRN Brc1ccc(C=Nn2cncn2)cc1 ZINC000254698987 370235660 /nfs/dbraw/zinc/23/56/60/370235660.db2.gz DGFOBXHNKWDKRC-UHFFFAOYSA-N 0 0 251.087 1.923 40 30 CDEBRN COc1nc(N)c(C#N)c(-c2ccncc2)c1C#N ZINC000018995844 374697197 /nfs/dbraw/zinc/69/71/97/374697197.db2.gz CCEMOHDSWCEHIL-UHFFFAOYSA-N 0 0 251.249 1.478 40 30 CDEBRN CC(C)(C)OC(=O)N[C@]1(C=O)CC[C@H](S(C)(=O)=O)C1 ZINC000217941007 375764454 /nfs/dbraw/zinc/76/44/54/375764454.db2.gz UKFJLBQIKCTFRU-JOYOIKCWSA-N 0 0 291.369 1.046 40 30 CDEBRN COC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217974951 375770052 /nfs/dbraw/zinc/77/00/52/375770052.db2.gz JPWLXALDABDKRK-NWDGAFQWSA-N 0 0 251.307 1.389 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(OC)cc1 ZINC000218081900 375788026 /nfs/dbraw/zinc/78/80/26/375788026.db2.gz MKQTUSOURGAPAO-AVGNSLFASA-N 0 0 265.334 1.735 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218383320 375825980 /nfs/dbraw/zinc/82/59/80/375825980.db2.gz NPSRTNPMWNEEAL-MXWKQRLJSA-N 0 0 270.741 1.071 40 30 CDEBRN CCS(=O)(=O)C/C(=N/[O-])c1ccc(OC)cc1 ZINC000096524469 390538431 /nfs/dbraw/zinc/53/84/31/390538431.db2.gz IYGXZJPRAJOJLO-QXMHVHEDSA-N 0 0 257.311 1.308 40 30 CDEBRN C=CCN1C(=O)C[C@H]2[C@H]1CCN2C(=O)c1ccncc1 ZINC000096245859 390984037 /nfs/dbraw/zinc/98/40/37/390984037.db2.gz VHVROXDKHOBPMQ-OLZOCXBDSA-N 0 0 271.320 1.083 40 30 CDEBRN COC[C@@](C)(C#N)NC(=O)[C@H]1CCc2ccccc21 ZINC000330481286 391429511 /nfs/dbraw/zinc/42/95/11/391429511.db2.gz PGTAUCVYNUTQOW-DZGCQCFKSA-N 0 0 258.321 1.761 40 30 CDEBRN COC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(F)cc1 ZINC000242464026 393127433 /nfs/dbraw/zinc/12/74/33/393127433.db2.gz DTFSJTGCNVNYAY-JHJVBQTASA-N 0 0 283.324 1.492 40 30 CDEBRN N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccccc2)C1 ZINC000225799129 393200025 /nfs/dbraw/zinc/20/00/25/393200025.db2.gz BKTCQVFTPHVEKG-ZDUSSCGKSA-N 0 0 294.314 1.642 40 30 CDEBRN CC(=O)Nc1ccc(S(=O)(=O)NN=C2CCCC2)cc1 ZINC000004683402 169998154 /nfs/dbraw/zinc/99/81/54/169998154.db2.gz VRHIMVIIZVAFGF-UHFFFAOYSA-N 0 0 295.364 1.853 40 30 CDEBRN O=C(c1ccco1)C1=C(O)C(=O)N[C@@H]1c1cccc(O)c1 ZINC000004901723 170038411 /nfs/dbraw/zinc/03/84/11/170038411.db2.gz KXMHLAZHESWIHG-GFCCVEGCSA-N 0 0 285.255 1.851 40 30 CDEBRN CCNC(=S)N/N=C/c1cc(OC)c(O)c(OC)c1 ZINC000006497298 170206932 /nfs/dbraw/zinc/20/69/32/170206932.db2.gz KVUZNOIJGRJWPZ-VGOFMYFVSA-N 0 0 283.353 1.227 40 30 CDEBRN Cc1ccc(NC2=C([N+](=O)[O-])CS(=O)(=O)/C2=N\O)cc1 ZINC000016293211 170692510 /nfs/dbraw/zinc/69/25/10/170692510.db2.gz SFOUVAWEPVPWSC-QBFSEMIESA-N 0 0 297.292 1.111 40 30 CDEBRN N#Cc1ccc(OCC(=O)N2CCCCC2)c(N)c1 ZINC000048786014 175448212 /nfs/dbraw/zinc/44/82/12/175448212.db2.gz HRVYHHNDHCUXGJ-UHFFFAOYSA-N 0 0 259.309 1.532 40 30 CDEBRN CC1(C)c2ccccc2N2CC(=O)N(CC#N)[C@]21C ZINC000005261056 281546228 /nfs/dbraw/zinc/54/62/28/281546228.db2.gz SRQBPCFTWFTRJA-OAHLLOKOSA-N 0 0 255.321 1.866 40 30 CDEBRN N#Cc1c2c(c(N)oc1=O)[C@H](c1ccccc1)CC(=O)N2 ZINC000001643083 303178441 /nfs/dbraw/zinc/17/84/41/303178441.db2.gz PEUSHLRJQDYQSJ-VIFPVBQESA-N 0 0 281.271 1.568 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 ZINC000218451550 333132291 /nfs/dbraw/zinc/13/22/91/333132291.db2.gz WKSJFMPALQZIIK-MGPQQGTHSA-N 0 0 277.345 1.468 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc2c(c1)OCO2 ZINC000006591353 482652284 /nfs/dbraw/zinc/65/22/84/482652284.db2.gz JTVRINISWARVDH-ZDUSSCGKSA-N 0 0 289.291 1.218 40 30 CDEBRN C=CCOc1ccc(NC(=O)C(=O)NCCC)cc1 ZINC000408707412 526893810 /nfs/dbraw/zinc/89/38/10/526893810.db2.gz AIUHSXIOSVCZFA-UHFFFAOYSA-N 0 0 262.309 1.716 40 30 CDEBRN CC(=O)Oc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000409338870 527117487 /nfs/dbraw/zinc/11/74/87/527117487.db2.gz PWFPBGPCQUOZIA-MLPAPPSSSA-N 0 0 294.357 1.806 40 30 CDEBRN NS(=O)(=O)c1cccc(/C(=N\O)c2ccccc2)c1 ZINC000004265698 230368807 /nfs/dbraw/zinc/36/88/07/230368807.db2.gz POFDTTVOMXVLKR-SQFISAMPSA-N 0 0 276.317 1.561 40 30 CDEBRN C=CCOC(=O)c1cccnc1S(=O)(=O)C(F)(F)F ZINC000065352212 342399094 /nfs/dbraw/zinc/39/90/94/342399094.db2.gz IQDMYXALUGELLU-UHFFFAOYSA-N 0 0 295.238 1.718 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C=O ZINC000218151780 362619489 /nfs/dbraw/zinc/61/94/89/362619489.db2.gz BIRPVFBPUHKLMN-ICCXJUOJSA-N 0 0 282.317 1.131 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218343320 365998796 /nfs/dbraw/zinc/99/87/96/365998796.db2.gz CMEVSIBETVSERF-MNOVXSKESA-N 0 0 264.281 1.370 40 30 CDEBRN N#Cc1cc(N)c(-n2nnc3ccccc32)cc1C#N ZINC000007380290 283100894 /nfs/dbraw/zinc/10/08/94/283100894.db2.gz SMQPEYFKXOFLKW-UHFFFAOYSA-N 0 0 260.260 1.746 40 30 CDEBRN Cc1ncnc2c1ncn2/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000001590050 355940983 /nfs/dbraw/zinc/94/09/83/355940983.db2.gz ZDGGIBJWILNSQL-UBKPWBPPSA-N 0 0 282.263 1.925 40 30 CDEBRN C=CCNC(=O)CCCN(c1ccccc1)S(C)(=O)=O ZINC000408624259 356031033 /nfs/dbraw/zinc/03/10/33/356031033.db2.gz GJBUAPZPFGQFJZ-UHFFFAOYSA-N 0 0 296.392 1.535 40 30 CDEBRN CC(=CC(=O)Nc1ccc(C)c(C)c1)NNC(N)=S ZINC000016957730 356449457 /nfs/dbraw/zinc/44/94/57/356449457.db2.gz JORBFIDVPZEENW-MHWRWJLKSA-N 0 0 278.381 1.841 40 30 CDEBRN O=C1c2ccccc2C(=NNc2ccccc2)N1CO ZINC000017020903 356452087 /nfs/dbraw/zinc/45/20/87/356452087.db2.gz PMUUFAKXWWRKKW-VKAVYKQESA-N 0 0 267.288 1.866 40 30 CDEBRN N#Cc1cc([N+](=O)[O-])ccc1N1CCCN(C(N)=O)CC1 ZINC000060363051 357355688 /nfs/dbraw/zinc/35/56/88/357355688.db2.gz CDRPGBCZLQGWAY-UHFFFAOYSA-N 0 0 289.295 1.057 40 30 CDEBRN CC(Nc1ccccc1N)=C1C(C)=CC(=O)N(O)C1=O ZINC000000009129 357701644 /nfs/dbraw/zinc/70/16/44/357701644.db2.gz IMUCOECFKIWBSW-UKTHLTGXSA-N 0 0 273.292 1.659 40 30 CDEBRN CCOC(=O)/C(=C/NC(N)=S)C(=O)c1ccccc1 ZINC000104301718 358954283 /nfs/dbraw/zinc/95/42/83/358954283.db2.gz TYNRKQGSNJMDIX-CSKARUKUSA-N 0 0 278.333 1.150 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 ZINC000005208641 360783749 /nfs/dbraw/zinc/78/37/49/360783749.db2.gz PYINVOHSOZSEPB-XFQZJDHUSA-N 0 0 282.336 1.194 40 30 CDEBRN COCc1nn(Cc2cccc(C)c2)c(N)c1C#N ZINC000225844916 375217061 /nfs/dbraw/zinc/21/70/61/375217061.db2.gz QXBGZSJSGAPPOA-UHFFFAOYSA-N 0 0 256.309 1.840 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218355305 375819846 /nfs/dbraw/zinc/81/98/46/375819846.db2.gz UCFZAHLAQOZEMF-NWDGAFQWSA-N 0 0 278.308 1.760 40 30 CDEBRN C=CCN1CCC2(CCN(c3ccc(C)nn3)CC2)C1=O ZINC000096157787 378367020 /nfs/dbraw/zinc/36/70/20/378367020.db2.gz NNCNCFBHLUBPMG-UHFFFAOYSA-N 0 0 286.379 1.790 40 30 CDEBRN CCOC(=O)[C@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@H]1C#N ZINC000000365716 390939844 /nfs/dbraw/zinc/93/98/44/390939844.db2.gz LHLUYJVQNYEOKY-BHDSKKPTSA-N 0 0 281.308 1.190 40 30 CDEBRN CC(=O)CSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N ZINC000004987678 170049695 /nfs/dbraw/zinc/04/96/95/170049695.db2.gz MDDWGFNJFXKXON-UHFFFAOYSA-N 0 0 281.318 1.243 40 30 CDEBRN Nc1nonc1N=NCc1ccccc1Br ZINC000005344622 170088090 /nfs/dbraw/zinc/08/80/90/170088090.db2.gz MRDNNPCWHBMDJV-LFYBBSHMSA-N 0 0 282.101 1.860 40 30 CDEBRN COc1ccc(C=NN2C(=S)N=NC2C)c(OC)c1 ZINC000005410224 170095373 /nfs/dbraw/zinc/09/53/73/170095373.db2.gz USNMUULGRMUDNP-NTUHNPAUSA-N 0 0 278.337 1.775 40 30 CDEBRN CNC(=S)N/N=C/c1cc(C)n(CCOC)c1C ZINC000006201888 170182651 /nfs/dbraw/zinc/18/26/51/170182651.db2.gz XTZKOKXDVONOFC-RIYZIHGNSA-N 0 0 268.386 1.179 40 30 CDEBRN COc1cc(Cl)cc(/C=N/NC(N)=S)c1O ZINC000006793247 170244512 /nfs/dbraw/zinc/24/45/12/170244512.db2.gz KZWITPAQMNBPDJ-UUILKARUSA-N 0 0 259.718 1.221 40 30 CDEBRN CNC(=O)[C@@H](C#N)C(=O)C[C@@H](C)c1ccccc1OC ZINC000078411084 177339278 /nfs/dbraw/zinc/33/92/78/177339278.db2.gz KRBRDHHQWUYVAG-PWSUYJOCSA-N 0 0 274.320 1.644 40 30 CDEBRN CC(=O)C1C(C)=Nc2ncnn2[C@H]1c1ccncc1 ZINC000000147750 264439742 /nfs/dbraw/zinc/43/97/42/264439742.db2.gz XNASTONHZQGQSH-LBPRGKRZSA-N 0 0 255.281 1.551 40 30 CDEBRN C=C[C@@H](C)c1c(O)c(=O)n2c(c1C(=O)OC)CCC2 ZINC000026897277 276913798 /nfs/dbraw/zinc/91/37/98/276913798.db2.gz STGDYOYYKACPQU-MRVPVSSYSA-N 0 0 263.293 1.576 40 30 CDEBRN C/C(=N/NC(=S)N1CCC[C@H](C)C1)c1cccc[n+]1[O-] ZINC000005496962 277731351 /nfs/dbraw/zinc/73/13/51/277731351.db2.gz RKQYEBQBENIIJY-HTEPKEGRSA-N 0 0 292.408 1.650 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)N(C)C ZINC000096057841 277877323 /nfs/dbraw/zinc/87/73/23/277877323.db2.gz LQSBUAOQCPDVQH-QJPTWQEYSA-N 0 0 254.330 1.102 40 30 CDEBRN N#CCN1CCC[C@]2(C[C@H](Oc3cccnc3)CO2)C1 ZINC000096073647 294808722 /nfs/dbraw/zinc/80/87/22/294808722.db2.gz FWDOELACOYYOFV-GJZGRUSLSA-N 0 0 273.336 1.607 40 30 CDEBRN NC(=S)N/N=C/c1ccc(I)o1 ZINC000408997554 295199776 /nfs/dbraw/zinc/19/97/76/295199776.db2.gz HDNUMLIVOYJNBK-YCRREMRBSA-N 0 0 295.105 1.051 40 30 CDEBRN CCC[C@H]1CN(C(=O)Nc2ccnnc2C)CCO1 ZINC000330134114 528398976 /nfs/dbraw/zinc/39/89/76/528398976.db2.gz RPWOJQOLLZGOEE-NSHDSACASA-N 0 0 264.329 1.831 40 30 CDEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccccn1 ZINC000096060505 185081430 /nfs/dbraw/zinc/08/14/30/185081430.db2.gz RJVBSONVOQBDSH-OAHLLOKOSA-N 0 0 299.378 1.512 40 30 CDEBRN Cc1cc(C)cc(C(=O)NCC(=O)N[C@@H](C#N)C2CC2)c1 ZINC000154877655 342181055 /nfs/dbraw/zinc/18/10/55/342181055.db2.gz CESMJCRRGHGTFA-AWEZNQCLSA-N 0 0 285.347 1.452 40 30 CDEBRN COC(=O)[C@@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000255187812 345257285 /nfs/dbraw/zinc/25/72/85/345257285.db2.gz GXDGULGYWUATKM-BXUZGUMPSA-N 0 0 296.242 1.409 40 30 CDEBRN O=C(ON1C(=O)[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1 ZINC000104748590 186020283 /nfs/dbraw/zinc/02/02/83/186020283.db2.gz JSEFVUUIOGJXRK-RNJOBUHISA-N 0 0 285.299 1.790 40 30 CDEBRN C/C(=N\S(=O)(=O)c1ccc(C)cc1)OCCN(C)C ZINC000001598420 355941237 /nfs/dbraw/zinc/94/12/37/355941237.db2.gz DRQRFUIBLLYZNJ-WYMLVPIESA-N 0 0 284.381 1.680 40 30 CDEBRN COC(=O)C(=O)[C@@H](C#N)c1ccc(OC)c(OC)c1 ZINC000001613865 355942144 /nfs/dbraw/zinc/94/21/44/355942144.db2.gz DVYUQOSXRYPMMT-VIFPVBQESA-N 0 0 263.249 1.053 40 30 CDEBRN COC(=O)c1nn(-c2ccccc2)c(=O)cc1N=[N+]=[N-] ZINC000016958273 356449504 /nfs/dbraw/zinc/44/95/04/356449504.db2.gz HMMPPCZOBHWJEZ-UHFFFAOYSA-N 0 0 271.236 1.961 40 30 CDEBRN COC(OC)(OC)[C@H](C#N)NC(=O)c1ccc(C)cc1 ZINC000072238727 356672793 /nfs/dbraw/zinc/67/27/93/356672793.db2.gz BLBZLSDUMWQTNE-LBPRGKRZSA-N 0 0 278.308 1.210 40 30 CDEBRN CC[C@H](C)[C@@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000016610139 357530425 /nfs/dbraw/zinc/53/04/25/357530425.db2.gz VZRIGTXURHQRMG-LXZKKBNFSA-N 0 0 289.375 1.878 40 30 CDEBRN C[C@H](OC[C@H]1CO1)c1ccc(S(C)(=O)=O)cc1 ZINC000095096345 366439191 /nfs/dbraw/zinc/43/91/91/366439191.db2.gz LJATZALOQOIUPK-ONGXEEELSA-N 0 0 256.323 1.567 40 30 CDEBRN COC(=O)N1C=C[C@H]2C(C)=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069411 291179901 /nfs/dbraw/zinc/17/99/01/291179901.db2.gz NNRLQSHJFYVKPQ-NWDGAFQWSA-N 0 0 293.286 1.594 40 30 CDEBRN CC1CCN(c2ccc([N+](=O)[O-])cc2C(=O)NO)CC1 ZINC000226289758 360460525 /nfs/dbraw/zinc/46/05/25/360460525.db2.gz ZIBYTSHWYNBWPF-UHFFFAOYSA-N 0 0 279.296 1.950 40 30 CDEBRN C=CCNC(=O)Cn1ccc(=O)c2cc(C)ccc21 ZINC000225743028 360615958 /nfs/dbraw/zinc/61/59/58/360615958.db2.gz FZODLDWJNMLWHW-UHFFFAOYSA-N 0 0 256.305 1.612 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(OC)cc1 ZINC000218090644 364097629 /nfs/dbraw/zinc/09/76/29/364097629.db2.gz CWCPONGNOLOZNW-RWMBFGLXSA-N 0 0 268.334 1.411 40 30 CDEBRN O=C1[C@@H]2CC/C(=N\O)C[C@@H]2C(=O)N1C1CCCCC1 ZINC000100699879 364240736 /nfs/dbraw/zinc/24/07/36/364240736.db2.gz BCRFUBDKKLLIST-BGAHDCEISA-N 0 0 264.325 1.934 40 30 CDEBRN C=CCn1cc(S(C)(=O)=O)c(Br)n1 ZINC000218305157 365421437 /nfs/dbraw/zinc/42/14/37/365421437.db2.gz UGWJHOXWJHUEOO-UHFFFAOYSA-N 0 0 265.132 1.235 40 30 CDEBRN CCCN(c1ccc(N)cc1C#N)S(=O)(=O)CC ZINC000223702122 370072480 /nfs/dbraw/zinc/07/24/80/370072480.db2.gz SQDFOQLISRMEFP-UHFFFAOYSA-N 0 0 267.354 1.707 40 30 CDEBRN CN1Cc2cncn2C[C@H](COc2ccc(C#N)cn2)C1 ZINC000096206793 375062168 /nfs/dbraw/zinc/06/21/68/375062168.db2.gz FWCKGFRAXBCFNG-CYBMUJFWSA-N 0 0 283.335 1.290 40 30 CDEBRN N#Cc1nccnc1O[C@@H]1CCN(C(=O)CC2CC2)C1 ZINC000225802151 375208980 /nfs/dbraw/zinc/20/89/80/375208980.db2.gz JDZKCTKPINMNML-LLVKDONJSA-N 0 0 272.308 1.128 40 30 CDEBRN CC1(C)Oc2ccc(C#N)cc2[C@@H](n2ccccc2=O)[C@@H]1O ZINC000003784097 375794953 /nfs/dbraw/zinc/79/49/53/375794953.db2.gz MMSFHQSHXRMPLJ-CVEARBPZSA-N 0 0 296.326 1.841 40 30 in-man CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@H]1C#N ZINC000218081969 375787737 /nfs/dbraw/zinc/78/77/37/375787737.db2.gz MKQTUSOURGAPAO-FRRDWIJNSA-N 0 0 265.334 1.735 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@H]1C#N ZINC000218082041 375788140 /nfs/dbraw/zinc/78/81/40/375788140.db2.gz MKQTUSOURGAPAO-AGIUHOORSA-N 0 0 265.334 1.735 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218414374 375829488 /nfs/dbraw/zinc/82/94/88/375829488.db2.gz KOILCMMVQXPUNI-TUAOUCFPSA-N 0 0 284.768 1.462 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C\[C@@H](O)[C@H]12 ZINC000049538596 376006864 /nfs/dbraw/zinc/00/68/64/376006864.db2.gz KNEQPJSDSYNUHP-LGTHEFECSA-N 0 0 264.321 1.492 40 30 in-vitro CDEBRN C=C1C(=O)O[C@H]2[C@H]1[C@@H](O)CC(=C)[C@@H]1CC(=O)[C@@H](C)[C@@H]12 ZINC000004026870 378152490 /nfs/dbraw/zinc/15/24/90/378152490.db2.gz YGMIBVIKXJJQQJ-MSOSQAFRSA-N 0 0 262.305 1.246 40 30 biogenic,in-vitro CDEBRN CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccc(N)cc1 ZINC000096524520 390538724 /nfs/dbraw/zinc/53/87/24/390538724.db2.gz RCQFLYWRUQERSM-KXVPCBDSSA-N 0 0 256.327 1.270 40 30 CDEBRN CC(C)[C@@H](C#N)N1CCN([C@@H]2Cc3ccccc3[C@@H]2O)CC1 ZINC000097230883 390916405 /nfs/dbraw/zinc/91/64/05/390916405.db2.gz KKIKNKLWQKJVKW-KURKYZTESA-N 0 0 299.418 1.810 40 30 CDEBRN CSc1nncn1/N=C/c1ccc2c(c1)OCO2 ZINC000003179101 391405237 /nfs/dbraw/zinc/40/52/37/391405237.db2.gz QRBSOYIIOSNECT-WLRTZDKTSA-N 0 0 262.294 1.611 40 30 CDEBRN C[N@@H+]1CCCC[C@@H]1CCC(=O)NCc1n[n-]c(=N)o1 ZINC000329368439 391789604 /nfs/dbraw/zinc/78/96/04/391789604.db2.gz HWINBNGFIZDLDA-SECBINFHSA-N 0 0 267.333 1.203 40 30 CDEBRN C#CCn1ncc2ccc(Br)cc2c1=O ZINC000095095824 393143358 /nfs/dbraw/zinc/14/33/58/393143358.db2.gz XZQAQSMCVOVCPY-UHFFFAOYSA-N 0 0 263.094 1.792 40 30 CDEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1cccnc1 ZINC000004535539 169979442 /nfs/dbraw/zinc/97/94/42/169979442.db2.gz MXKFTCICKCYHRL-ZDUSSCGKSA-N 0 0 290.319 1.403 40 30 CDEBRN CC(=O)/N=C1\NC(=O)/C(=C/c2cccn2C(C)=O)S1 ZINC000005480825 170103506 /nfs/dbraw/zinc/10/35/06/170103506.db2.gz UMYZXNFYGLXPAA-POHAHGRESA-N 0 0 277.305 1.255 40 30 CDEBRN O=C1CN(/N=C/c2c(F)c(F)c(F)c(F)c2F)C(=O)N1 ZINC000008216698 170324748 /nfs/dbraw/zinc/32/47/48/170324748.db2.gz MTJUTUZGHWYGOP-KDFUSNODSA-N 0 0 293.151 1.268 40 30 CDEBRN CC/C(=N\N1CCOC1=O)c1ccc([N+](=O)[O-])o1 ZINC000008613351 170342821 /nfs/dbraw/zinc/34/28/21/170342821.db2.gz FCLYTOABNCMSTM-YRNVUSSQSA-N 0 0 253.214 1.754 40 30 CDEBRN C#CCNC(=O)/C=C/S(=O)(=O)c1ccc(Cl)cc1 ZINC000014000485 170615394 /nfs/dbraw/zinc/61/53/94/170615394.db2.gz ZIMFLWWEPLVMBU-VQHVLOKHSA-N 0 0 283.736 1.377 40 30 CDEBRN C[S@](=O)CCNC(=O)Nc1ccc(C#N)cc1 ZINC000035311682 172122698 /nfs/dbraw/zinc/12/26/98/172122698.db2.gz ZREYTJLBVZKZOL-QGZVFWFLSA-N 0 0 251.311 1.058 40 30 CDEBRN [NH2+]=C1C=CC(=C2C=CC(=O)C=C2)NN1CCCC(=O)[O-] ZINC000035643808 172321220 /nfs/dbraw/zinc/32/12/20/172321220.db2.gz YCZLPQNMWKFYPQ-UHFFFAOYSA-N 0 0 273.292 1.154 40 30 CDEBRN CC(C)N1C[C@H](Nc2ccc([N+](=O)[O-])cc2C#N)CC1=O ZINC000060362922 175636905 /nfs/dbraw/zinc/63/69/05/175636905.db2.gz UHGICWRHBCNHBA-LLVKDONJSA-N 0 0 288.307 1.888 40 30 CDEBRN Cc1cc(OCC(=O)NC2(C#N)CCCC2)nnc1C ZINC000078613865 177360467 /nfs/dbraw/zinc/36/04/67/177360467.db2.gz ZHYAEDFMAKWFQD-UHFFFAOYSA-N 0 0 274.324 1.425 40 30 CDEBRN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(c1nncs1)C2 ZINC000096223599 264780080 /nfs/dbraw/zinc/78/00/80/264780080.db2.gz DPJVOWGTWLLQBS-WCQYABFASA-N 0 0 281.381 1.869 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@@H](S(=O)(=O)CC)C[C@@H]1C ZINC000096532413 265371575 /nfs/dbraw/zinc/37/15/75/265371575.db2.gz ZYOMNLYOJVXKTB-NHCYSSNCSA-N 0 0 273.354 1.293 40 30 CDEBRN C=CCCC(=O)N1CCC2(CCC(=O)NC2)CC1 ZINC000108531669 277826279 /nfs/dbraw/zinc/82/62/79/277826279.db2.gz GRWRGYCMGRACCB-UHFFFAOYSA-N 0 0 250.342 1.471 40 30 CDEBRN O=C(ON1C(=O)CCC1=O)c1ccc(Br)cc1 ZINC000003158931 280074040 /nfs/dbraw/zinc/07/40/40/280074040.db2.gz TWKYYAOMOKQEDN-UHFFFAOYSA-N 0 0 298.092 1.670 40 30 CDEBRN COC(=O)C(N=Nc1ccccc1C)C(=O)OC ZINC000105252252 1174699658 /nfs/dbraw/zinc/69/96/58/1174699658.db2.gz JSRJXYLNUYBTTR-UHFFFAOYSA-N 0 0 250.254 1.109 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1ccc([N+](=O)[O-])cc1 ZINC000005048281 356048356 /nfs/dbraw/zinc/04/83/56/356048356.db2.gz IBFNCNCCYVCDFC-WZUFQYTHSA-N 0 0 281.318 1.789 40 30 CDEBRN O=[N+]([O-])c1ccc(CN=Nc2ccc([N+](=O)[O-])cn2)o1 ZINC000408751273 356176906 /nfs/dbraw/zinc/17/69/06/356176906.db2.gz YSRPJFCPDQTXFW-SDQBBNPISA-N 0 0 277.196 1.937 40 30 CDEBRN C/C(=N\NS(=O)(=O)c1ccc(N)cc1)C(C)(C)C ZINC000016969766 356449936 /nfs/dbraw/zinc/44/99/36/356449936.db2.gz ZVNGJAHDDKFBJF-NTEUORMPSA-N 0 0 269.370 1.969 40 30 CDEBRN Nc1[nH]c(=S)[nH]c(=O)c1N=Cc1ccc2c(c1)OCO2 ZINC000017104818 356454031 /nfs/dbraw/zinc/45/40/31/356454031.db2.gz PQCHANYBXQLADA-LNKIKWGQSA-N 0 0 290.304 1.532 40 30 CDEBRN CC(=CC(=O)Nc1ccc(C)cc1)NNC(N)=S ZINC000017211518 356456387 /nfs/dbraw/zinc/45/63/87/356456387.db2.gz QJAQWCKSIJWEKL-DHDCSXOGSA-N 0 0 264.354 1.533 40 30 CDEBRN S=C(NCN1CCCCC1)NCN1CCCCC1 ZINC000034771385 356819884 /nfs/dbraw/zinc/81/98/84/356819884.db2.gz VEXDNVFMQXSWEG-UHFFFAOYSA-N 0 0 270.446 1.749 40 30 CDEBRN CO/N=C(\C)c1cc2c(c(S(C)(=O)=O)n1)CCCC2 ZINC000068602910 357651747 /nfs/dbraw/zinc/65/17/47/357651747.db2.gz XINBHVVCQDKVNC-OQLLNIDSSA-N 0 0 282.365 1.734 40 30 CDEBRN CCCCOc1ccc(/C(C)=N/NC(=S)NN)cc1 ZINC000026953755 360010673 /nfs/dbraw/zinc/01/06/73/360010673.db2.gz MYUATMBGSYDYNY-MHWRWJLKSA-N 0 0 280.397 1.927 40 30 CDEBRN C[C@](O)(C#Cc1ccccc1)C[N@@H+]1CCC[C@@H]1C(=O)[O-] ZINC000005530875 360789045 /nfs/dbraw/zinc/78/90/45/360789045.db2.gz DXQYIMQYFZAODR-ZBFHGGJFSA-N 0 0 273.332 1.338 40 30 CDEBRN C=C(C)Cc1c(O)c(=O)n2c(c1C(=O)OC)CCC2 ZINC000026897279 364812580 /nfs/dbraw/zinc/81/25/80/364812580.db2.gz IWUHUXGTADUEJF-UHFFFAOYSA-N 0 0 263.293 1.405 40 30 CDEBRN Cc1ccsc1C=NNc1ncnc2[nH]cnc21 ZINC000003894802 365194288 /nfs/dbraw/zinc/19/42/88/365194288.db2.gz SZNUIMCWDDSBDB-AYSLTRBKSA-N 0 0 258.310 1.591 40 30 CDEBRN C[C@@H](NC(=O)c1ccc(C#N)cc1)c1cnn(C)c1 ZINC000027919000 370820265 /nfs/dbraw/zinc/82/02/65/370820265.db2.gz UTMZQKBKHWDPJJ-SNVBAGLBSA-N 0 0 254.293 1.783 40 30 CDEBRN Cc1ccc([C@](C)(O)C(=O)/C=C/C(C)(C)O)c(O)c1 ZINC000014776473 373837733 /nfs/dbraw/zinc/83/77/33/373837733.db2.gz QXFMVTGSYGOMCS-KIUWMYQTSA-N 0 0 264.321 1.804 40 30 biogenic,in-vitro CDEBRN COCCOC[C@@H]1CCN(c2ccc(C)c(C#N)n2)C1 ZINC000302609366 373960690 /nfs/dbraw/zinc/96/06/90/373960690.db2.gz DRYZXCFFNIKHAH-CYBMUJFWSA-N 0 0 275.352 1.751 40 30 CDEBRN C#CCNC(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000063663860 374205736 /nfs/dbraw/zinc/20/57/36/374205736.db2.gz LUCYUMJUZWHMDA-JTQLQIEISA-N 0 0 252.314 1.135 40 30 CDEBRN C=CCN(C)C(=O)N[C@@H]1CCCN(c2ccccn2)C1 ZINC000225428593 374364751 /nfs/dbraw/zinc/36/47/51/374364751.db2.gz TUNXGKGAXMKKDN-CYBMUJFWSA-N 0 0 274.368 1.878 40 30 CDEBRN C#CCNC(=O)c1c(-c2cccs2)noc1[C@H](C)O ZINC000253405568 189989024 /nfs/dbraw/zinc/98/90/24/189989024.db2.gz SQIPPKLRSUJMIN-QMMMGPOBSA-N 0 0 276.317 1.819 40 30 biogenic,in-vitro CDEBRN COCC#CCOCNC(=S)Nc1ccc(O)cc1 ZINC000003040368 375518607 /nfs/dbraw/zinc/51/86/07/375518607.db2.gz WTEZZWVENBCKRD-UHFFFAOYSA-N 0 0 280.349 1.303 40 30 CDEBRN CC(C)[C@@H](C(=O)NO)n1cnc2ccccc2c1=O ZINC000217603905 375684764 /nfs/dbraw/zinc/68/47/64/375684764.db2.gz MLDARTPORWNCDY-NSHDSACASA-N 0 0 261.281 1.099 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218383560 375826232 /nfs/dbraw/zinc/82/62/32/375826232.db2.gz NPSRTNPMWNEEAL-DCAQKATOSA-N 0 0 270.741 1.071 40 30 CDEBRN CC(=O)C1=C(OCC2CCC2)C=S(C)(=O)N=C1 ZINC000218808478 377092758 /nfs/dbraw/zinc/09/27/58/377092758.db2.gz VRLCENXGHQZRND-KRWDZBQOSA-N 0 0 255.339 1.362 40 30 CDEBRN CCOC[C@H](O)COc1ccc(C#N)cc1Cl ZINC000069278854 377933222 /nfs/dbraw/zinc/93/32/22/377933222.db2.gz HTIAJIGUHSIQID-JTQLQIEISA-N 0 0 255.701 1.988 40 30 CDEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2c1ncccn1 ZINC000096056520 378357562 /nfs/dbraw/zinc/35/75/62/378357562.db2.gz CFINKBPLAVWVHV-VXGBXAGGSA-N 0 0 258.325 1.232 40 30 CDEBRN C=CCN1CCN(Cc2cnn(C)c2)Cc2cccnc21 ZINC000096198875 378370336 /nfs/dbraw/zinc/37/03/36/378370336.db2.gz AKKJRMPOHZJIST-UHFFFAOYSA-N 0 0 283.379 1.823 40 30 CDEBRN C=C(C)[C@@H](C(=O)OCC)N1C(=O)c2ccccc2C1=O ZINC000096509819 390530259 /nfs/dbraw/zinc/53/02/59/390530259.db2.gz OPQHNMUHVOOZNS-LBPRGKRZSA-N 0 0 273.288 1.790 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cnccn1 ZINC000096041517 391765790 /nfs/dbraw/zinc/76/57/90/391765790.db2.gz GCEMHUSRPDVHSW-BFHYXJOUSA-N 0 0 289.335 1.051 40 30 CDEBRN C=CCNC(=O)[C@@H]1[C@H]2C(=O)Nc3ccccc3C(=O)[C@]12C ZINC000100229476 391913823 /nfs/dbraw/zinc/91/38/23/391913823.db2.gz NWQSVMVTFDEKSY-MQIPJXDCSA-N 0 0 284.315 1.376 40 30 CDEBRN CC(C)[N@@H+]1CCO[C@H]2CN(c3ccc(C#N)cc3)C[C@H]21 ZINC000096081678 393159006 /nfs/dbraw/zinc/15/90/06/393159006.db2.gz VBAKOQKVSPBAQR-CVEARBPZSA-N 0 0 271.364 1.856 40 30 CDEBRN CCNC(=S)N/N=C1/C(=O)Nc2ccc(CC)cc21 ZINC000005341682 170087746 /nfs/dbraw/zinc/08/77/46/170087746.db2.gz GROBALFKWFOZQW-UHFFFAOYSA-N 0 0 276.365 1.389 40 30 CDEBRN C/C(=N\NC(=S)N1CCCC[C@H]1C)c1cccc[n+]1[O-] ZINC000005496051 170104494 /nfs/dbraw/zinc/10/44/94/170104494.db2.gz JQXKSWRJMSLJTQ-UAKDJOGKSA-N 0 0 292.408 1.793 40 30 CDEBRN C=CC[NH2+][C@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-] ZINC000005830741 170144825 /nfs/dbraw/zinc/14/48/25/170144825.db2.gz FKFHGTPYRFBJDT-LLVKDONJSA-N 0 0 266.272 1.383 40 30 CDEBRN CC(=O)NC1(C#N)CCN(C(=O)OC(C)(C)C)CC1 ZINC000070453701 175940332 /nfs/dbraw/zinc/94/03/32/175940332.db2.gz QAEYTVRREXWILV-UHFFFAOYSA-N 0 0 267.329 1.416 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(F)c(NC(C)=O)c1 ZINC000076825737 177110718 /nfs/dbraw/zinc/11/07/18/177110718.db2.gz UBJVJDBHFFTFRK-UHFFFAOYSA-N 0 0 272.301 1.248 40 30 CDEBRN CC(C)(C)[C@H](C#N)NC(=O)c1ccc(CO)c(F)c1 ZINC000292120573 263128614 /nfs/dbraw/zinc/12/86/14/263128614.db2.gz RHFAKVCOAYIJLB-LBPRGKRZSA-N 0 0 264.300 1.986 40 30 CDEBRN C=CCNC(=O)[C@H]1CSCN1C(=O)CC(C)(C)C ZINC000078602951 277871934 /nfs/dbraw/zinc/87/19/34/277871934.db2.gz CTXCIEABQCQEOG-SNVBAGLBSA-N 0 0 270.398 1.626 40 30 CDEBRN CN(C)C(=S)N/N=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000016578217 289035073 /nfs/dbraw/zinc/03/50/73/289035073.db2.gz ZJWYZMXPINIIGH-AKAWAWCTSA-N 0 0 267.398 1.804 40 30 CDEBRN NC1=C([N+](=O)[O-])[C@H](c2ccco2)C2=C(CCCC2=O)O1 ZINC000005581614 295209721 /nfs/dbraw/zinc/20/97/21/295209721.db2.gz IPPVEFFEMWREPN-LLVKDONJSA-N 0 0 276.248 1.805 40 30 CDEBRN N#C[C@@]12C(=N)O[C@]3(CCCCC[C@H]13)OCC2(C#N)C#N ZINC000005069163 303165521 /nfs/dbraw/zinc/16/55/21/303165521.db2.gz HOQAFHDNCGYPQY-SWHYSGLUSA-N 0 0 270.292 1.844 40 30 CDEBRN O=C[C@H]1C[C@H](OC(=O)c2ccccc2)[C@@H]2OC(=O)C[C@@H]21 ZINC000096308281 333238717 /nfs/dbraw/zinc/23/87/17/333238717.db2.gz NFHSMWGWDMPSTC-NRWUCQMLSA-N 0 0 274.272 1.363 40 30 CDEBRN CCNC(=S)N/N=C1\c2ccccc2N(CC)C1=O ZINC000006954101 482652077 /nfs/dbraw/zinc/65/20/77/482652077.db2.gz DBADKVYBXBJJAQ-RVDMUPIBSA-N 0 0 276.365 1.241 40 30 CDEBRN N#CC(=O)C(=NNc1ccc(C(F)(F)F)cc1)C(=O)C#N ZINC001554503610 964980689 /nfs/dbraw/zinc/98/06/89/964980689.db2.gz QOOBIFMAFXGUGA-UHFFFAOYSA-N 0 0 294.192 1.659 40 30 CDEBRN C=CC[C@]1(C#N)CN(C(=O)c2ccccc2)CC1=O ZINC000255188613 345256843 /nfs/dbraw/zinc/25/68/43/345256843.db2.gz KOEMIZOQFXZVCO-HNNXBMFYSA-N 0 0 254.289 1.798 40 30 CDEBRN COC(=O)[C@]1(C#N)[C@H](c2ccc([N+](=O)[O-])cc2)C1(C#N)C#N ZINC000255187814 345256851 /nfs/dbraw/zinc/25/68/51/345256851.db2.gz GXDGULGYWUATKM-RISCZKNCSA-N 0 0 296.242 1.409 40 30 CDEBRN CNC1=CC(=O)c2c(c3cc(O)ccc3n2C)C1=O ZINC000005372627 356054004 /nfs/dbraw/zinc/05/40/04/356054004.db2.gz NFSLXQJKJZHPQQ-UHFFFAOYSA-N 0 0 256.261 1.366 40 30 CDEBRN CC(C)(C)OC(=O)N[C@H]1CCN(CC#N)C(=O)C1 ZINC000575447532 366356601 /nfs/dbraw/zinc/35/66/01/366356601.db2.gz URDKVKQENNSWDV-VIFPVBQESA-N 0 0 253.302 1.026 40 30 CDEBRN N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@@H]2CC=CCC2)C1 ZINC000225801247 358098346 /nfs/dbraw/zinc/09/83/46/358098346.db2.gz SMWFVFXVUYZPGO-CHWSQXEVSA-N 0 0 298.346 1.684 40 30 CDEBRN CC(=O)Oc1ccc(C=NN2C(=S)N=NC2C)cc1 ZINC000408855453 363600929 /nfs/dbraw/zinc/60/09/29/363600929.db2.gz DIHMRDQVEZBYIK-NTUHNPAUSA-N 0 0 276.321 1.683 40 30 CDEBRN C[C@@H](CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O ZINC000100798252 358835044 /nfs/dbraw/zinc/83/50/44/358835044.db2.gz OWGJODGIHAHWQP-QFRMJONJSA-N 0 0 282.343 1.712 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218142746 359043315 /nfs/dbraw/zinc/04/33/15/359043315.db2.gz FSQXCUXYKLTCKP-XDTLVQLUSA-N 0 0 279.317 1.456 40 30 CDEBRN Cc1nnc(CN(C)Cc2cccc(C#N)c2)n1C ZINC000049236461 363725303 /nfs/dbraw/zinc/72/53/03/363725303.db2.gz OYAPKHOTKCKRJY-UHFFFAOYSA-N 0 0 255.325 1.627 40 30 CDEBRN C=C(C)C(C)(C)n1[nH]c(=O)n(-c2ccccc2)c1=O ZINC000001719553 361474906 /nfs/dbraw/zinc/47/49/06/361474906.db2.gz ZKLIVMVXJROSHY-UHFFFAOYSA-N 0 0 259.309 1.639 40 30 CDEBRN Cc1ccnc(NC(=O)[C@@H]2CCc3nnn(C)c3C2)n1 ZINC000329615899 361584630 /nfs/dbraw/zinc/58/46/30/361584630.db2.gz LFEQMIAZGPDJJE-SECBINFHSA-N 0 0 272.312 1.307 40 30 CDEBRN COC[C@@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218068828 189713390 /nfs/dbraw/zinc/71/33/90/189713390.db2.gz QMQSEHIODDQHAI-RDBSUJKOSA-N 0 0 295.360 1.362 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218412483 367813161 /nfs/dbraw/zinc/81/31/61/367813161.db2.gz RMWHGAKCUVVXSA-TUAOUCFPSA-N 0 0 284.768 1.462 40 30 CDEBRN C[C@H]1C[C@@H](c2cccnc2)N(C(=O)Cn2cnc(C#N)n2)C1 ZINC000331599670 204002658 /nfs/dbraw/zinc/00/26/58/204002658.db2.gz VFBRNBUNFUFKAO-AAEUAGOBSA-N 0 0 296.334 1.154 40 30 CDEBRN Cc1cc(C)n(CC(=O)Nc2ccccc2O)c(=O)c1C#N ZINC000408599347 374110157 /nfs/dbraw/zinc/11/01/57/374110157.db2.gz GHMRDPMEXQEPRO-UHFFFAOYSA-N 0 0 297.314 1.681 40 30 CDEBRN C[S@@](=O)c1nncn1CCCOc1ccc(C#N)cc1 ZINC000078995837 374753098 /nfs/dbraw/zinc/75/30/98/374753098.db2.gz VVFDUNQCGHHKNT-FQEVSTJZSA-N 0 0 290.348 1.356 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(N)C#N ZINC000218379145 375821161 /nfs/dbraw/zinc/82/11/61/375821161.db2.gz MXAMCZILEWHIPQ-XQQFMLRXSA-N 0 0 264.350 1.117 40 30 CDEBRN C=CCN1C(=O)CC[C@@]12CCCN(C(=O)CCOC)CC2 ZINC000096217901 256805639 /nfs/dbraw/zinc/80/56/39/256805639.db2.gz JGXSBMYECHCCGQ-MRXNPFEDSA-N 0 0 294.395 1.583 40 30 CDEBRN CC(=O)NC1=CC(=O)C=C/C1=N/c1ccc(N(C)C)cc1 ZINC000013282693 390207370 /nfs/dbraw/zinc/20/73/70/390207370.db2.gz FJQJKHYSTPIOCW-SDXDJHTJSA-N 0 0 283.331 1.984 40 30 CDEBRN Cc1ccc(-n2ncc3c2ncn(CC#N)c3=O)cc1 ZINC000001330675 390964250 /nfs/dbraw/zinc/96/42/50/390964250.db2.gz UBWLTMZPORNCBT-UHFFFAOYSA-N 0 0 265.276 1.414 40 30 CDEBRN C[C@H]1OCC[C@]1(C)NC(=O)Nc1cc(N(C)C)ncn1 ZINC000329503967 391000017 /nfs/dbraw/zinc/00/00/17/391000017.db2.gz IFGLLYFWMRBLMH-RNCFNFMXSA-N 0 0 279.344 1.245 40 30 CDEBRN CC#CC#C/C=C1/C=C[C@@]2(OC=C[C@H]2OC(C)=O)O1 ZINC000033938104 391380260 /nfs/dbraw/zinc/38/02/60/391380260.db2.gz XQVRVLVORPSYNU-KWLXYHDNSA-N 0 0 256.257 1.655 40 30 CDEBRN C=CCO[C@@H]1CN(c2ncccn2)[C@@H]2CCCO[C@H]12 ZINC000096042357 391766441 /nfs/dbraw/zinc/76/64/41/391766441.db2.gz KMBCGGRNDKRVLU-UPJWGTAASA-N 0 0 261.325 1.415 40 30 CDEBRN COc1ccc(OC)c(CCC(=O)N=C2NCCS2)c1 ZINC000058617876 391785991 /nfs/dbraw/zinc/78/59/91/391785991.db2.gz KBKUITLJBGAARR-UHFFFAOYSA-N 0 0 294.376 1.855 40 30 CDEBRN CC1=C[C@H]2C(=O)[C@](C)(O)[C@@H]1[C@H]1[C@](C)(O)C(=O)C=C[C@]21C ZINC000004720707 397722000 /nfs/dbraw/zinc/72/20/00/397722000.db2.gz YZZXAJIWLRXAHA-FWVYVGRESA-N 0 0 276.332 1.025 40 30 CDEBRN COS(=O)(=O)CC(O)(c1ccccc1)c1ccccc1 ZINC000001723881 169750860 /nfs/dbraw/zinc/75/08/60/169750860.db2.gz FKOSJZZMOHBEJQ-UHFFFAOYSA-N 0 0 292.356 1.899 40 30 CDEBRN C=C(C)[C@H]1C[C@@H](O)C(=C)CC[C@@H](O)C(=C)[C@@H](O)C1 ZINC000005158416 170072363 /nfs/dbraw/zinc/07/23/63/170072363.db2.gz QVMGKSVFLSTTEO-YJNKXOJESA-N 0 0 252.354 1.948 40 30 biogenic,in-vitro CDEBRN CCn1c2ccccc2c([O-])c(/C=N/[C@@H](C)C[NH3+])c1=O ZINC000005719479 170132684 /nfs/dbraw/zinc/13/26/84/170132684.db2.gz RPQCISVDJDWNNY-VJCPFXPRSA-N 0 0 273.336 1.493 40 30 CDEBRN Cn1cnnc1Sc1ccc(C#N)cc1[N+](=O)[O-] ZINC000005943480 170159690 /nfs/dbraw/zinc/15/96/90/170159690.db2.gz HBGDVMIENPOHTN-UHFFFAOYSA-N 0 0 261.266 1.746 40 30 CDEBRN C=CCn1c(CCNC(=O)COC)nc2ccccc21 ZINC000007343641 170278095 /nfs/dbraw/zinc/27/80/95/170278095.db2.gz XEZJELVBDYMGHX-UHFFFAOYSA-N 0 0 273.336 1.527 40 30 CDEBRN COCCN1CN(CCS)Cn2c3ccccc3nc21 ZINC000009262904 170369372 /nfs/dbraw/zinc/36/93/72/170369372.db2.gz NBQSREPKTIJSHK-UHFFFAOYSA-N 0 0 292.408 1.650 40 30 CDEBRN C[C@@H](CC#N)n1cc(I)cn1 ZINC000070677615 176001254 /nfs/dbraw/zinc/00/12/54/176001254.db2.gz SLRFMVSJIPJIQC-LURJTMIESA-N 0 0 261.066 1.962 40 30 CDEBRN N#CCc1cccc(C(=O)NC2(C(N)=O)CCCCC2)c1 ZINC000077642267 177289756 /nfs/dbraw/zinc/28/97/56/177289756.db2.gz CZHDZESCEFOICZ-UHFFFAOYSA-N 0 0 285.347 1.671 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@H](C)C[C@@H](O)[C@@H]12 ZINC000035455164 275741204 /nfs/dbraw/zinc/74/12/04/275741204.db2.gz VNVJJYZZBJKJFF-JWLDIGEISA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN C=C[C@@H](C)NC(=S)NNc1ccnc(SC)n1 ZINC000005674282 276913986 /nfs/dbraw/zinc/91/39/86/276913986.db2.gz BCLCHSXBHOGXHA-SSDOTTSWSA-N 0 0 269.399 1.564 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@]21C ZINC000004900013 277812266 /nfs/dbraw/zinc/81/22/66/277812266.db2.gz LLQCRTZROWMVOL-YXBDIRAFSA-N 0 0 262.305 1.390 40 30 CDEBRN C=CCNC(=O)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000016040544 277864664 /nfs/dbraw/zinc/86/46/64/277864664.db2.gz SEDFICDRVGYWQY-NWDGAFQWSA-N 0 0 273.336 1.163 40 30 CDEBRN CCOC(=O)Cn1c(=N)sc2cc(C)ccc21 ZINC000061968199 520902091 /nfs/dbraw/zinc/90/20/91/520902091.db2.gz GIUZFMLATLGONW-UHFFFAOYSA-O 0 0 251.331 1.643 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccncc1 ZINC000096057830 185079104 /nfs/dbraw/zinc/07/91/04/185079104.db2.gz ADHWMAXQFPBUNX-RRFJBIMHSA-N 0 0 288.347 1.656 40 30 CDEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccncc1 ZINC000096060508 185080300 /nfs/dbraw/zinc/08/03/00/185080300.db2.gz HFRLJSLSFHNNAR-HNNXBMFYSA-N 0 0 299.378 1.512 40 30 CDEBRN Cc1ccc([C@@](C)(O)CNC(=O)C2(C#N)CCCC2)o1 ZINC000080901777 362201549 /nfs/dbraw/zinc/20/15/49/362201549.db2.gz ZEJHPZSTJNXRNG-AWEZNQCLSA-N 0 0 276.336 1.996 40 30 CDEBRN O=C1CSC(=S)N1/N=C/c1ccc([N+](=O)[O-])s1 ZINC000001735150 355950308 /nfs/dbraw/zinc/95/03/08/355950308.db2.gz FZFHAWZTUDNIOH-YCRREMRBSA-N 0 0 287.347 1.851 40 30 CDEBRN O=C(ON1C(=O)CCC1=O)c1cncc2ccccc21 ZINC000100362805 358828032 /nfs/dbraw/zinc/82/80/32/358828032.db2.gz IFXZYPUKOVGZNV-UHFFFAOYSA-N 0 0 270.244 1.456 40 30 CDEBRN C=CCNC(=S)/N=C1/N=[S@@](C)(=O)c2ccccc21 ZINC000104201684 358951250 /nfs/dbraw/zinc/95/12/50/358951250.db2.gz OQWPFXGJDASRLW-BJRSVTDJSA-N 0 0 279.390 1.964 40 30 CDEBRN N#Cc1c(=O)n2c(nc1-c1cccc(O)c1)SCC2 ZINC000014608388 359062963 /nfs/dbraw/zinc/06/29/63/359062963.db2.gz WNQDXACMWOLTOA-UHFFFAOYSA-N 0 0 271.301 1.593 40 30 CDEBRN COC(=O)N1C=C[C@@H]2C=C(C)[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069414 291179840 /nfs/dbraw/zinc/17/98/40/291179840.db2.gz FBEDOTSJJNZCON-NEPJUHHUSA-N 0 0 293.286 1.594 40 30 CDEBRN C=CCNC(=O)[C@H]1C=CCN1C(=O)c1cccs1 ZINC000019016077 364070015 /nfs/dbraw/zinc/07/00/15/364070015.db2.gz TZISIPLTIOMXBN-SNVBAGLBSA-N 0 0 262.334 1.431 40 30 CDEBRN O=C1C=C(N2CCCCC2)C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@H]12 ZINC000004831540 364822157 /nfs/dbraw/zinc/82/21/57/364822157.db2.gz ISAAUTCGJPKCCT-BVIHXZOGSA-N 0 0 257.333 1.946 40 30 CDEBRN C=CCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl ZINC000035101469 364997146 /nfs/dbraw/zinc/99/71/46/364997146.db2.gz NSHRTVRDNCPKPW-UHFFFAOYSA-N 0 0 276.701 1.713 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc(F)cc1 ZINC000218579603 373038570 /nfs/dbraw/zinc/03/85/70/373038570.db2.gz LFMUIXYSHJJYAH-SRVKXCTJSA-N 0 0 253.298 1.866 40 30 CDEBRN C=CCCC(=O)N1CCN(c2nnc(C)c(C)n2)CC1 ZINC000225446135 374408832 /nfs/dbraw/zinc/40/88/32/374408832.db2.gz SEUZAKWFWYTXQP-UHFFFAOYSA-N 0 0 275.356 1.103 40 30 CDEBRN CC(C)(C)[C@H](NCc1cc(C#N)ccc1F)C(N)=O ZINC000081606019 374531007 /nfs/dbraw/zinc/53/10/07/374531007.db2.gz WJUIFGWRTYQHFY-GFCCVEGCSA-N 0 0 263.316 1.687 40 30 CDEBRN CC(=O)N[C@@H](C)C(=O)N[C@H](C#N)c1ccccc1C ZINC000079049719 374763276 /nfs/dbraw/zinc/76/32/76/374763276.db2.gz FUVSNOUNCXPCTE-GXFFZTMASA-N 0 0 259.309 1.201 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225651154 375177700 /nfs/dbraw/zinc/17/77/00/375177700.db2.gz ZYYLIJAKLBWQIW-SDDRHHMPSA-N 0 0 285.752 1.353 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000225662331 375179748 /nfs/dbraw/zinc/17/97/48/375179748.db2.gz ZZGZMIFEYNRRPL-RWMBFGLXSA-N 0 0 281.308 1.435 40 30 CDEBRN N#Cc1cc(N)c(Cc2ccccc2)n1CC(N)=O ZINC000225857336 375219183 /nfs/dbraw/zinc/21/91/83/375219183.db2.gz XUXCEXXCPNKOJQ-UHFFFAOYSA-N 0 0 254.293 1.018 40 30 CDEBRN N#Cc1ccc(C(=O)NCC[C@H](O)C2CCOCC2)cc1 ZINC000217914332 375760820 /nfs/dbraw/zinc/76/08/20/375760820.db2.gz KLMIANDXZKTCDG-HNNXBMFYSA-N 0 0 288.347 1.466 40 30 CDEBRN C=CCO[C@H]1CO[C@@]2(C1)CCCN(c1ncccn1)C2 ZINC000096223572 378389821 /nfs/dbraw/zinc/38/98/21/378389821.db2.gz SRYWWYBCPSASPY-UKRRQHHQSA-N 0 0 275.352 1.807 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1ccc(OC)cc1 ZINC000252515659 256689540 /nfs/dbraw/zinc/68/95/40/256689540.db2.gz MKQTUSOURGAPAO-YNEHKIRRSA-N 0 0 265.334 1.735 40 30 CDEBRN C[C@H]1CN1C1=C(Cl)C(=O)C(N2C[C@@H]2C)=C(Cl)C1=O ZINC000043920099 390433735 /nfs/dbraw/zinc/43/37/35/390433735.db2.gz OKDXDGSMWHKQBD-HSJWDJMNSA-N 0 0 287.146 1.447 40 30 CDEBRN C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@H]1O ZINC000253389137 391496817 /nfs/dbraw/zinc/49/68/17/391496817.db2.gz WARLGNPQOLLDPR-HCZIRCDUSA-N 0 0 280.364 1.820 40 30 biogenic,in-vitro CDEBRN CCOC(=O)Cn1c(=N)sc2cc(OC)c(OC)cc21 ZINC000061968192 392125485 /nfs/dbraw/zinc/12/54/85/392125485.db2.gz ODWWMBZWCCZVBM-UHFFFAOYSA-O 0 0 297.356 1.351 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 ZINC000005086526 170065212 /nfs/dbraw/zinc/06/52/12/170065212.db2.gz TVKYSIIBPQZNFW-GTYQYVJESA-N 0 0 266.337 1.572 40 30 CDEBRN O=S1(=O)CC[C@H](N/N=C/C(Cl)(Cl)Cl)C1 ZINC000005612940 170119818 /nfs/dbraw/zinc/11/98/18/170119818.db2.gz ADZINHWRVGNULP-PKLKZBOMSA-N 0 0 279.576 1.119 40 30 CDEBRN Cc1cc(C)c(CO/N=C(/N)c2nonc2N)c(C)c1 ZINC000005724722 170133735 /nfs/dbraw/zinc/13/37/35/170133735.db2.gz WZUQAWCKZHHOMA-UHFFFAOYSA-N 0 0 275.312 1.414 40 30 CDEBRN CN(CCC#N)CC(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000005913378 170155130 /nfs/dbraw/zinc/15/51/30/170155130.db2.gz HRYBFAGWQIUMHT-UHFFFAOYSA-N 0 0 262.269 1.379 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1cccc(F)c1 ZINC000006855346 170249807 /nfs/dbraw/zinc/24/98/07/170249807.db2.gz COUNDBMFOYNOQD-GFCCVEGCSA-N 0 0 274.251 1.634 40 30 CDEBRN O=[N+]([O-])c1cc(/C=N/n2cnnc2)ccc1SCCO ZINC000006862854 170250520 /nfs/dbraw/zinc/25/05/20/170250520.db2.gz LLIFUSWHJGIZMV-MKMNVTDBSA-N 0 0 293.308 1.153 40 30 CDEBRN C(=N/N1CCOCC1)\c1ccc(-n2ccnc2)cc1 ZINC000007900028 170306912 /nfs/dbraw/zinc/30/69/12/170306912.db2.gz FPDBOKULNHYTRX-LFIBNONCSA-N 0 0 256.309 1.538 40 30 CDEBRN Nc1ccc(S(=O)(=O)N/N=C\c2ccco2)cc1 ZINC000008581518 170341803 /nfs/dbraw/zinc/34/18/03/170341803.db2.gz UNDAOXRINNTJJZ-JYRVWZFOSA-N 0 0 265.294 1.174 40 30 CDEBRN CCNC(=O)Nc1c(C#N)c(C)nn1-c1nc(C)cc(C)n1 ZINC000014608421 170638837 /nfs/dbraw/zinc/63/88/37/170638837.db2.gz ZJTCJUAQKBADGQ-UHFFFAOYSA-N 0 0 299.338 1.601 40 30 CDEBRN CC(=CC(=O)Nc1cccc(C)c1C)NNC(N)=S ZINC000017211530 170730117 /nfs/dbraw/zinc/73/01/17/170730117.db2.gz OXIDOPDFTGMABS-SXGWCWSVSA-N 0 0 278.381 1.841 40 30 CDEBRN CCOC(CCCCOS(C)(=O)=O)OCC ZINC000022057202 171351391 /nfs/dbraw/zinc/35/13/91/171351391.db2.gz BKQDXUHOGXVKGP-UHFFFAOYSA-N 0 0 254.348 1.532 40 30 in-vitro CDEBRN C=CCCC(=O)N[C@@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000076377916 177012669 /nfs/dbraw/zinc/01/26/69/177012669.db2.gz WYAOGJJIBNCEOK-GHMZBOCLSA-N 0 0 259.371 1.425 40 30 CDEBRN CCc1nnc(N=NCc2cccc(OC)c2OC)n1N ZINC000016162591 260098134 /nfs/dbraw/zinc/09/81/34/260098134.db2.gz WJXSBBMPRZWOBW-OVCLIPMQSA-N 0 0 290.327 1.018 40 30 CDEBRN C#CCN1c2ccc(Cl)cc2C2(OCCO2)C1=O ZINC000003213422 275382956 /nfs/dbraw/zinc/38/29/56/275382956.db2.gz ZNAMWYSAIMRXRB-UHFFFAOYSA-N 0 0 263.680 1.519 40 30 CDEBRN C=CCNC(=S)N1CCN(C(=S)NCC=C)[C@H](C)C1 ZINC000016609606 277872284 /nfs/dbraw/zinc/87/22/84/277872284.db2.gz WHLAFYAEFKUCFI-LLVKDONJSA-N 0 0 298.481 1.114 40 30 CDEBRN CC1(C)CN1C1=C(F)C(=O)C(N2CC2(C)C)=C(F)C1=O ZINC000001743692 281273468 /nfs/dbraw/zinc/27/34/68/281273468.db2.gz MDXOMGUAMMUPOG-UHFFFAOYSA-N 0 0 282.290 1.689 40 30 CDEBRN CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000100516920 281669631 /nfs/dbraw/zinc/66/96/31/281669631.db2.gz YMUOZXZDDBRJEP-VFIGTPHJSA-N 0 0 262.305 1.390 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@@H]1c1ccc(N(C)C)cc1 ZINC000408731869 526395471 /nfs/dbraw/zinc/39/54/71/526395471.db2.gz QFSRALVCKXBXGS-CQSZACIVSA-N 0 0 288.351 1.556 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218069079 536650660 /nfs/dbraw/zinc/65/06/60/536650660.db2.gz QMQSEHIODDQHAI-MELADBBJSA-N 0 0 295.360 1.362 40 30 CDEBRN Cc1cc(NC(=O)CSc2ncccc2C#N)no1 ZINC000007051803 1164869808 /nfs/dbraw/zinc/86/98/08/1164869808.db2.gz KYUKTCSSMFUDGX-UHFFFAOYSA-N 0 0 274.305 1.981 40 30 CDEBRN C[C@H]1CC[C@H](CCC(=O)N2CCOC[C@@H]2C#N)O1 ZINC000096449703 230375455 /nfs/dbraw/zinc/37/54/55/230375455.db2.gz MBQAYGPUGYWCAI-SDDRHHMPSA-N 0 0 252.314 1.085 40 30 CDEBRN C#CC(C)(C)NC(=O)N[C@@H](O)C(Cl)(Cl)Cl ZINC000002577620 361919143 /nfs/dbraw/zinc/91/91/43/361919143.db2.gz IHDKXSXSQMVNJR-YFKPBYRVSA-N 0 0 273.547 1.386 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1cccs1 ZINC000000813514 361954617 /nfs/dbraw/zinc/95/46/17/361954617.db2.gz WBTUVLZNPFPSJF-SNVBAGLBSA-N 0 0 262.290 1.556 40 30 CDEBRN CC[S@@](=O)[C@H]1CCC[C@H](Nc2cnc(C#N)cn2)C1 ZINC000126508537 187244769 /nfs/dbraw/zinc/24/47/69/187244769.db2.gz ROCQOTUZUSRQLD-DKHZXNSXSA-N 0 0 278.381 1.840 40 30 CDEBRN CNC(=O)ONC(=N)[C@@H](O)c1ccc(Cl)cc1Cl ZINC000255189504 345257019 /nfs/dbraw/zinc/25/70/19/345257019.db2.gz QGDJTGYZECQIIN-QMMMGPOBSA-N 0 0 292.122 1.655 40 30 CDEBRN C/N=C1/S/C(=C/c2ccc(O)c(OC)c2)C(=O)N1C ZINC000195759027 347528033 /nfs/dbraw/zinc/52/80/33/347528033.db2.gz DMNJGQHVWXDZIH-GYZZCKOYSA-N 0 0 278.333 1.933 40 30 CDEBRN C/C(=N\[O-])[C@]1(C)N(O)C(C)(C)C(c2ccccc2)[N+]1=O ZINC000104727091 186019460 /nfs/dbraw/zinc/01/94/60/186019460.db2.gz YYOTYFWVUHXIFO-GWQWUEFDSA-N 0 0 276.316 1.992 40 30 CDEBRN CC(/C=N/NC(N)=S)=C\c1ccc([N+](=O)[O-])cc1 ZINC000012362131 356294849 /nfs/dbraw/zinc/29/48/49/356294849.db2.gz LEBHXAUZCUFZTI-NQSFVOBFSA-N 0 0 264.310 1.817 40 30 CDEBRN COc1ccc(OC)c(/C=N\N=C2/NC(=O)[C@@H](C)S2)c1 ZINC000013547935 356348901 /nfs/dbraw/zinc/34/89/01/356348901.db2.gz FJSSRCLFFQLKAN-BNUBCSQOSA-N 0 0 293.348 1.645 40 30 CDEBRN CCOc1ccc(CN=NC(N)=S)cc1OC ZINC000004483092 356365556 /nfs/dbraw/zinc/36/55/56/356365556.db2.gz FYMXZRNFKOXQDA-QPEQYQDCSA-N 0 0 253.327 1.672 40 30 CDEBRN Cc1c([C@H]2Nc3ncccc3C(=O)N2)cc(C#N)n1C ZINC000072074767 356591906 /nfs/dbraw/zinc/59/19/06/356591906.db2.gz IHMKNLNPYHOIGD-ZDUSSCGKSA-N 0 0 267.292 1.454 40 30 CDEBRN Cc1cc(=O)[nH]c(NN=Cc2ccc3c(c2)OCO3)n1 ZINC000031667458 356768290 /nfs/dbraw/zinc/76/82/90/356768290.db2.gz DOQROIKOBRZDBT-NSIKDUERSA-N 0 0 272.264 1.253 40 30 CDEBRN COc1cc(/C=N/NC(N)=S)cc(Cl)c1OC ZINC000013747251 366499643 /nfs/dbraw/zinc/49/96/43/366499643.db2.gz QFZKLDDLOOZCLA-WLRTZDKTSA-N 0 0 273.745 1.524 40 30 CDEBRN CCCNC(=S)N/C=C1\C(=O)Nc2ccccc2C1=O ZINC000102947330 358897908 /nfs/dbraw/zinc/89/79/08/358897908.db2.gz KFHCNWLXHACNDU-NTMALXAHSA-N 0 0 289.360 1.579 40 30 CDEBRN O=CC(=CNc1ccc(Br)cc1)[N+](=O)[O-] ZINC000104047566 358944235 /nfs/dbraw/zinc/94/42/35/358944235.db2.gz FIVMDZKNOFJJPE-BVBCSLMJSA-N 0 0 271.070 1.996 40 30 CDEBRN COC1=CC(=O)C([C@@H]2OC(=O)C(Cl)=C2Cl)=CC1=O ZINC000104246555 358953459 /nfs/dbraw/zinc/95/34/59/358953459.db2.gz KIYMOTCCTXJLMO-JTQLQIEISA-N 0 0 289.070 1.210 40 30 CDEBRN O=C(Cc1nc2ccccc2c(=O)[nH]1)c1ccncc1 ZINC000104284676 358954289 /nfs/dbraw/zinc/95/42/89/358954289.db2.gz NJQWAMAREITXOS-NTEUORMPSA-N 0 0 265.272 1.961 40 30 CDEBRN CC(C)(Oc1ccc(C#N)cc1)C(=O)N[C@H]1C[C@@H](O)C1 ZINC000298091612 200331435 /nfs/dbraw/zinc/33/14/35/200331435.db2.gz BDRAPCCNISQDBC-TXEJJXNPSA-N 0 0 274.320 1.355 40 30 CDEBRN CC(C)OC(=O)[C@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000151632950 360939980 /nfs/dbraw/zinc/93/99/80/360939980.db2.gz JKXPZWFHIGMJQM-JTQLQIEISA-N 0 0 296.348 1.177 40 30 CDEBRN CC1CCC([N@@H+](CC(=O)NCC#N)C[C@@H]2CCCO2)CC1 ZINC000075834182 366889881 /nfs/dbraw/zinc/88/98/81/366889881.db2.gz BLSMQOCEHCXUGG-NRXISQOPSA-N 0 0 293.411 1.686 40 30 CDEBRN CCOc1cccc(C(=O)ON2C(=O)CCC2=O)c1 ZINC000146494461 367295612 /nfs/dbraw/zinc/29/56/12/367295612.db2.gz ZREVXTRAYQLODR-UHFFFAOYSA-N 0 0 263.249 1.306 40 30 CDEBRN Oc1ccc2ccccc2c1N=Nc1nccs1 ZINC000018088711 373988387 /nfs/dbraw/zinc/98/83/87/373988387.db2.gz GCBAKGGJQPMJLL-NTCAYCPXSA-N 0 0 255.302 1.977 40 30 CDEBRN C=CCNC(=O)CN1c2ccccc2C(C)(C)C1=O ZINC000057355636 375421499 /nfs/dbraw/zinc/42/14/99/375421499.db2.gz AMHCCNPHEJSWFK-UHFFFAOYSA-N 0 0 258.321 1.613 40 30 CDEBRN N=C(NOC(=O)c1ccccc1)c1nccnc1Cl ZINC000004286752 375956736 /nfs/dbraw/zinc/95/67/36/375956736.db2.gz FPLAAELYYXOTFZ-UHFFFAOYSA-N 0 0 276.683 1.607 40 30 CDEBRN C=CCN1CCN(C(=O)[C@H]2CCOC2)Cc2cccnc21 ZINC000096198900 378370562 /nfs/dbraw/zinc/37/05/62/378370562.db2.gz XUVQBHJDKZBVNV-AWEZNQCLSA-N 0 0 287.363 1.453 40 30 CDEBRN C=CCNC(=O)[C@@]1(C)Sc2ccccc2NC1=O ZINC000040773673 378716267 /nfs/dbraw/zinc/71/62/67/378716267.db2.gz ZZFYMUSXVBSPNW-CYBMUJFWSA-N 0 0 262.334 1.792 40 30 CDEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/C(=O)NC(N)=O ZINC000039738111 390419780 /nfs/dbraw/zinc/41/97/80/390419780.db2.gz MLLMQXXORLUJQT-JECSYBRNSA-N 0 0 250.298 1.133 40 30 CDEBRN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(C(=O)c1ccno1)C2 ZINC000096223582 390983081 /nfs/dbraw/zinc/98/30/81/390983081.db2.gz NVBRCDUZUJDOIM-SWLSCSKDSA-N 0 0 292.335 1.641 40 30 CDEBRN Clc1cc2c(cc1/C=N/n1cnnc1)OCO2 ZINC000003084364 390988680 /nfs/dbraw/zinc/98/86/80/390988680.db2.gz IBLWNYFCNDALSM-LZWSPWQCSA-N 0 0 250.645 1.542 40 30 CDEBRN C=C(C)C(=O)N(Cc1nc(N)nc(N)n1)C1CCCCC1 ZINC000255187298 131144878 /nfs/dbraw/zinc/14/48/78/131144878.db2.gz COZIKYAZDMXYCQ-UHFFFAOYSA-N 0 0 290.371 1.273 40 30 CDEBRN CCOC(=O)N1CCN([C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000016682947 285817069 /nfs/dbraw/zinc/81/70/69/285817069.db2.gz ALCHYENEIWGTJQ-UPHZDTRWSA-N 0 0 281.356 1.389 40 30 CDEBRN N/C(C[C@H](O)COc1cccc2ccccc21)=N\O ZINC000027644510 171526110 /nfs/dbraw/zinc/52/61/10/171526110.db2.gz UPZVYDSBLFNMLK-NSHDSACASA-N 0 0 260.293 1.716 40 30 in-man CDEBRN C[C@@H](C(=O)Nc1ccc(C#N)cc1)N1C[C@H](C)O[C@@H](C)C1 ZINC000034118585 171831783 /nfs/dbraw/zinc/83/17/83/171831783.db2.gz OOZZZEMBFUTHGX-AVGNSLFASA-N 0 0 287.363 1.994 40 30 CDEBRN CCN1C(=O)[C@@H](C)[C@H]2C(C)=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069134 175300531 /nfs/dbraw/zinc/30/05/31/175300531.db2.gz STZVUFVARQNHLJ-YNEHKIRRSA-N 0 0 293.330 1.496 40 30 CDEBRN CCn1nc(C)c2nnn(Cc3ccc(C#N)cc3)c(=O)c21 ZINC000072265376 176352011 /nfs/dbraw/zinc/35/20/11/176352011.db2.gz FYZULONAIFGDFW-UHFFFAOYSA-N 0 0 294.318 1.236 40 30 CDEBRN S=C1N=NC(c2ccccn2)N1N=Cc1cccnc1 ZINC000000032504 424597206 /nfs/dbraw/zinc/59/72/06/424597206.db2.gz GLYGNYFAWSCLLY-CXUHLZMHSA-N 0 0 282.332 1.906 40 30 CDEBRN CN1c2ccc(-c3csc(NC(=N)N)n3)cc2CC1=O ZINC000058666740 273866086 /nfs/dbraw/zinc/86/60/86/273866086.db2.gz BISDBSFLFGAWMI-UHFFFAOYSA-N 0 0 287.348 1.234 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)CO ZINC000218354961 333131291 /nfs/dbraw/zinc/13/12/91/333131291.db2.gz RSPOPSUKMHDNRD-XQQFMLRXSA-N 0 0 299.779 1.743 40 30 CDEBRN COc1ccccc1C=Nn1c(=O)[nH]c2ccccc2c1=O ZINC000409340761 534004069 /nfs/dbraw/zinc/00/40/69/534004069.db2.gz BCKSYNRGIBJVDV-UHFFFAOYSA-N 0 0 295.298 1.993 40 30 CDEBRN C=CCN1CCO[C@H]2[C@@H](Oc3ccccn3)CC[C@@H]21 ZINC000097953768 526455949 /nfs/dbraw/zinc/45/59/49/526455949.db2.gz LKYGYIVPMCBGLD-KCQAQPDRSA-N 0 0 260.337 1.878 40 30 CDEBRN O=C(NCc1ccn2ccnc2c1)N1CC[C@@](F)(CO)C1 ZINC000328685633 538325359 /nfs/dbraw/zinc/32/53/59/538325359.db2.gz FSMFDCPEGIINGU-AWEZNQCLSA-N 0 0 292.314 1.155 40 30 CDEBRN CC1=NOC(=O)/C1=C\c1ccc(N(C)C)c([N+](=O)[O-])c1 ZINC000096193623 738316280 /nfs/dbraw/zinc/31/62/80/738316280.db2.gz RZAPKFURFCKORE-POHAHGRESA-N 0 0 275.264 1.977 40 30 CDEBRN N#Cc1ccc(CN2CC3(C2)CC(=O)N(CC2CC2)O3)cc1 ZINC001549160795 968052291 /nfs/dbraw/zinc/05/22/91/968052291.db2.gz BIFPGWLAKRHXSI-UHFFFAOYSA-N 0 0 297.358 1.687 40 30 CDEBRN C=CCN1C(=O)C[C@@H]2[C@H]1CCN2C(=O)c1ccsc1 ZINC000096081256 185091579 /nfs/dbraw/zinc/09/15/79/185091579.db2.gz UWIONQXIYCHVMO-VXGBXAGGSA-N 0 0 276.361 1.750 40 30 CDEBRN C[C@@H](C#N)N1CCC(C(=O)N2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000221367975 342301959 /nfs/dbraw/zinc/30/19/59/342301959.db2.gz MKSYZFYLGZFGFQ-YNEHKIRRSA-N 0 0 279.384 1.246 40 30 CDEBRN Cn1c(C#N)cc(N)c1N1CCN(c2ccc(F)cc2)CC1 ZINC000225870626 362092998 /nfs/dbraw/zinc/09/29/98/362092998.db2.gz ONDOATMHXXAUQE-UHFFFAOYSA-N 0 0 299.353 1.945 40 30 CDEBRN COc1cc(Br)c(CC(=O)NO)cc1OC ZINC000001455744 355937005 /nfs/dbraw/zinc/93/70/05/355937005.db2.gz VKMSNQKYQNVBFM-UHFFFAOYSA-N 0 0 290.113 1.514 40 30 CDEBRN O=C([O-])c1ccccc1C=NNC1=[NH+]CCCCN1 ZINC000003593144 356007075 /nfs/dbraw/zinc/00/70/75/356007075.db2.gz CBDYRMUKGOFIEN-CXUHLZMHSA-N 0 0 260.297 1.048 40 30 CDEBRN Nc1ccc(S(=O)(=O)N/N=C/c2ccco2)cc1 ZINC000001768607 355951472 /nfs/dbraw/zinc/95/14/72/355951472.db2.gz UNDAOXRINNTJJZ-MDWZMJQESA-N 0 0 265.294 1.174 40 30 CDEBRN Cc1ccc(/C=N/NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000001768686 355951572 /nfs/dbraw/zinc/95/15/72/355951572.db2.gz IODROSDOVBQIBH-MHWRWJLKSA-N 0 0 289.360 1.890 40 30 CDEBRN C[C@@H]1CCc2c(sc(NC(=O)CC#N)c2C(N)=O)C1 ZINC000036240655 356106325 /nfs/dbraw/zinc/10/63/25/356106325.db2.gz JTPAQECQCXIIIR-SSDOTTSWSA-N 0 0 277.349 1.824 40 30 CDEBRN N#Cc1cccc(Cn2cc([C@H]3OCCS3)nn2)c1 ZINC000216750224 356427009 /nfs/dbraw/zinc/42/70/09/356427009.db2.gz XPYIOGNMPVNORB-ZDUSSCGKSA-N 0 0 272.333 1.960 40 30 CDEBRN CC(/C=C/c1ccc2c(c1)OCO2)=N\NC(N)=S ZINC000016940774 356449250 /nfs/dbraw/zinc/44/92/50/356449250.db2.gz SZDBNHGPMCOCDH-SLCPPWGYSA-N 0 0 263.322 1.638 40 30 CDEBRN COc1cc2c3c(c1)/C(=N/NC(N)=S)CCN3CCC2 ZINC000016982480 356450039 /nfs/dbraw/zinc/45/00/39/356450039.db2.gz SRUGIFQLVCSSQO-FOWTUZBSSA-N 0 0 290.392 1.389 40 30 CDEBRN C/C(=N\NC(=S)N1C[C@H](C)O[C@@H](C)C1)c1ncccn1 ZINC000056640728 357345825 /nfs/dbraw/zinc/34/58/25/357345825.db2.gz ZMEGJZLLEJEIKR-MYFLQLMMSA-N 0 0 293.396 1.184 40 30 CDEBRN COCCCNC(=S)N/N=C\c1cccc(OC)c1O ZINC000083291026 358203955 /nfs/dbraw/zinc/20/39/55/358203955.db2.gz PZMKXOPUYSOXMX-DHDCSXOGSA-N 0 0 297.380 1.235 40 30 CDEBRN O=C1COC(CO)=CC1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000100525830 358831565 /nfs/dbraw/zinc/83/15/65/358831565.db2.gz HPLJDMPYMGWYQM-LKNLMNAZSA-N 0 0 292.251 1.310 40 30 CDEBRN OC[C@@H](O)[C@H](O)CN=Nc1cc(Cl)ccc1Cl ZINC000104078189 358944546 /nfs/dbraw/zinc/94/45/46/358944546.db2.gz YKZITUWWSXOTOH-NDAWGOCZSA-N 0 0 279.123 1.105 40 30 CDEBRN O=C1[C@H]2CC/C(=N\O)C[C@@H]2C(=O)N1C1CCCCC1 ZINC000100699883 364240754 /nfs/dbraw/zinc/24/07/54/364240754.db2.gz BCRFUBDKKLLIST-GYBNWTSNSA-N 0 0 264.325 1.934 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218412344 367824632 /nfs/dbraw/zinc/82/46/32/367824632.db2.gz RMWHGAKCUVVXSA-UTUOFQBUSA-N 0 0 284.768 1.462 40 30 CDEBRN CCOC(=O)c1cn(C)c(=O)c(Br)c1C#N ZINC000001582020 369600397 /nfs/dbraw/zinc/60/03/97/369600397.db2.gz NOGWAVUUYUTYMG-UHFFFAOYSA-N 0 0 285.097 1.196 40 30 CDEBRN CC(C)/C(Cl)=N/OC(=O)NN1CCN(C)CC1 ZINC000102130851 370464308 /nfs/dbraw/zinc/46/43/08/370464308.db2.gz OETTWTBMSDPMNB-LCYFTJDESA-N 0 0 262.741 1.083 40 30 CDEBRN COC[C@@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306125872 374111453 /nfs/dbraw/zinc/11/14/53/374111453.db2.gz DEKIWNAKMFZMCY-AWEZNQCLSA-N 0 0 286.331 1.436 40 30 CDEBRN CCc1ccc([C@H]2[C@H](C=O)[C@@H]2S(=O)(=O)CC)cc1 ZINC000218638771 374464964 /nfs/dbraw/zinc/46/49/64/374464964.db2.gz DSMSPQXUFBDYJH-IHRRRGAJSA-N 0 0 266.362 1.965 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225651947 375177749 /nfs/dbraw/zinc/17/77/49/375177749.db2.gz KGUMWQRDFQENCP-FRRDWIJNSA-N 0 0 299.779 1.743 40 30 CDEBRN C=CCNC(=O)c1cc(C)nc([C@H]2CCCN2C)n1 ZINC000257285527 190027097 /nfs/dbraw/zinc/02/70/97/190027097.db2.gz PHPCTXGQPVZPQA-GFCCVEGCSA-N 0 0 260.341 1.468 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1C=O ZINC000218590970 375860177 /nfs/dbraw/zinc/86/01/77/375860177.db2.gz COSXVMMEHCTKAV-OUAUKWLOSA-N 0 0 258.726 1.666 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(N)C#N ZINC000242437327 256699171 /nfs/dbraw/zinc/69/91/71/256699171.db2.gz BZERMNYEBIPVMC-HBNTYKKESA-N 0 0 270.741 1.071 40 30 CDEBRN COc1ccc(C[C@H](N)C#N)cc1Br ZINC000095096688 184943484 /nfs/dbraw/zinc/94/34/84/184943484.db2.gz IQFHEPQVXZHWPG-QMMMGPOBSA-N 0 0 255.115 1.851 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](C=O)[C@H]2S(=O)(=O)CC)cc1 ZINC000242464016 393127142 /nfs/dbraw/zinc/12/71/42/393127142.db2.gz DSMSPQXUFBDYJH-BFHYXJOUSA-N 0 0 266.362 1.965 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225650903 393197032 /nfs/dbraw/zinc/19/70/32/393197032.db2.gz UJLSAFIAEVIAHP-IJLUTSLNSA-N 0 0 285.752 1.353 40 30 CDEBRN N#Cc1ccc(NC(=O)c2ccnc(-n3cnnc3)c2)cc1 ZINC000004975421 170047684 /nfs/dbraw/zinc/04/76/84/170047684.db2.gz NHXLRASJNBHXAC-UHFFFAOYSA-N 0 0 290.286 1.786 40 30 CDEBRN CCCc1nnc(N=Cc2c(Cl)nc(N)[nH]c2=O)s1 ZINC000006160136 170179756 /nfs/dbraw/zinc/17/97/56/170179756.db2.gz KDMZRXCAIHYLOA-YIXHJXPBSA-N 0 0 298.759 1.560 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1cccc(O)c1 ZINC000035638407 172320568 /nfs/dbraw/zinc/32/05/68/172320568.db2.gz LIPWJBAOKGQSHS-WZUFQYTHSA-N 0 0 252.320 1.586 40 30 CDEBRN C#CCNC(=O)CN(CC)Cc1ccccc1[N+](=O)[O-] ZINC000040087784 174187975 /nfs/dbraw/zinc/18/79/75/174187975.db2.gz IBLAFOQYVCWMBX-UHFFFAOYSA-N 0 0 275.308 1.166 40 30 CDEBRN N#Cc1ccnc(SCc2cc(=O)c(O)co2)c1 ZINC000078807446 177391176 /nfs/dbraw/zinc/39/11/76/177391176.db2.gz DQPSABLVECAWCP-UHFFFAOYSA-N 0 0 260.274 1.904 40 30 CDEBRN N#C[C@@H]1CC2(CCN1C(=O)c1ccccc1)OCCO2 ZINC000001613590 303158351 /nfs/dbraw/zinc/15/83/51/303158351.db2.gz YWXBZXLIVQMACV-ZDUSSCGKSA-N 0 0 272.304 1.558 40 30 CDEBRN O=C(Nc1ccc2ncccc2c1)ON1C(=O)CCC1=O ZINC000095696932 333238694 /nfs/dbraw/zinc/23/86/94/333238694.db2.gz LINZYZMEBMKKIT-UHFFFAOYSA-N 0 0 285.259 1.847 40 30 in-vitro CDEBRN C[C@H]1c2ccccc2CN1C(=O)NCc1ncn(C)n1 ZINC000329079243 534151129 /nfs/dbraw/zinc/15/11/29/534151129.db2.gz QSLQSGRLWDEOKH-JTQLQIEISA-N 0 0 271.324 1.806 40 30 CDEBRN C[C@H](CO)CCNc1ncnc2c1ncn2CCC#N ZINC000006437123 524524755 /nfs/dbraw/zinc/52/47/55/524524755.db2.gz XLDWNCKIKPQUTR-JTQLQIEISA-N 0 0 274.328 1.170 40 30 CDEBRN COc1ccc(NC(=S)/C(C)=N\NC(N)=S)cc1 ZINC000068572212 524663707 /nfs/dbraw/zinc/66/37/07/524663707.db2.gz QALUKDJNKFAGCM-AUWJEWJLSA-N 0 0 282.394 1.644 40 30 CDEBRN N#CCc1ccc(NC(=O)CN2CCCC2=O)cc1 ZINC000061058838 526482600 /nfs/dbraw/zinc/48/26/00/526482600.db2.gz SSLHFQBDKWRTME-UHFFFAOYSA-N 0 0 257.293 1.314 40 30 CDEBRN O=S(=O)(OCC(F)(F)F)c1cccc2nsnc21 ZINC000047213699 527261376 /nfs/dbraw/zinc/26/13/76/527261376.db2.gz HSEYOFKLPHAENI-UHFFFAOYSA-N 0 0 298.267 1.959 40 30 CDEBRN CCC(CC)N1C[C@@H](C(=O)N(CC#N)C2CC2)CC1=O ZINC000331534800 528780475 /nfs/dbraw/zinc/78/04/75/528780475.db2.gz STWWBXWVRBHHRX-NSHDSACASA-N 0 0 277.368 1.538 40 30 CDEBRN C=CCNc1nn(-c2cccc(OC)c2)nc1C#N ZINC000256046904 346761941 /nfs/dbraw/zinc/76/19/41/346761941.db2.gz IUVSQASVZBJHLB-UHFFFAOYSA-N 0 0 255.281 1.745 40 30 CDEBRN C=C(C)COCCNC(=O)N[C@H]1CCc2n[nH]cc2C1 ZINC000152833505 188047484 /nfs/dbraw/zinc/04/74/84/188047484.db2.gz IBETXEZVXHMVQW-LBPRGKRZSA-N 0 0 278.356 1.159 40 30 CDEBRN NC(=S)N/N=C(/c1ccccc1)c1ccccc1N ZINC000001620689 355942119 /nfs/dbraw/zinc/94/21/19/355942119.db2.gz XQOBSDQOAOJSGJ-LGMDPLHJSA-N 0 0 270.361 1.854 40 30 CDEBRN O=C1CN(c2ccccc2)C(=O)CN1/N=C\c1ccco1 ZINC000005760649 356060751 /nfs/dbraw/zinc/06/07/51/356060751.db2.gz HGOVUVRORPKWHV-SXGWCWSVSA-N 0 0 283.287 1.489 40 30 CDEBRN N#Cc1ccc(N2CCC[C@H]2C(=O)NC2CC2)c(F)c1 ZINC000134896403 356453900 /nfs/dbraw/zinc/45/39/00/356453900.db2.gz HDCJSTNYOPCFPJ-AWEZNQCLSA-N 0 0 273.311 1.945 40 30 CDEBRN CC(=O)/C(=C\NC(N)=S)C(=O)Nc1ccccc1C ZINC000017222329 356456769 /nfs/dbraw/zinc/45/67/69/356456769.db2.gz UQSQTOQWJFPOQF-JXMROGBWSA-N 0 0 277.349 1.240 40 30 CDEBRN CC(=CC(=O)Nc1ccc(Cl)cc1)NNC(N)=S ZINC000017211484 356457066 /nfs/dbraw/zinc/45/70/66/356457066.db2.gz TZGCKCLIFHSVBW-CHHVJCJISA-N 0 0 284.772 1.878 40 30 CDEBRN N#Cc1cnn(-c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c1N ZINC000005372425 283245127 /nfs/dbraw/zinc/24/51/27/283245127.db2.gz RBZNQLLNAHUQIO-UHFFFAOYSA-N 0 0 274.196 1.143 40 30 CDEBRN O=C1O[C@@H](C2=CC(=O)C=CC2=O)C(Cl)=C1Cl ZINC000104246550 358952930 /nfs/dbraw/zinc/95/29/30/358952930.db2.gz ZAMJDVBIKOGHKO-VIFPVBQESA-N 0 0 259.044 1.235 40 30 CDEBRN C#C[C@@H](NC(=O)NCC1(OC)CCOCC1)C(C)C ZINC000225593542 359941336 /nfs/dbraw/zinc/94/13/36/359941336.db2.gz NZCXHSQPPHSKEH-GFCCVEGCSA-N 0 0 268.357 1.139 40 30 CDEBRN CCN(CC)c1ccc(C(=O)NO)cc1[N+](=O)[O-] ZINC000226289686 360460347 /nfs/dbraw/zinc/46/03/47/360460347.db2.gz POVANQGYSRLXHH-UHFFFAOYSA-N 0 0 253.258 1.560 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)COC)cc1 ZINC000225652996 367559117 /nfs/dbraw/zinc/55/91/17/367559117.db2.gz BMQOUGUGTFEICB-KKUMJFAQSA-N 0 0 293.388 1.916 40 30 CDEBRN Cc1ccc(S(=O)(=O)n2cc(C#N)c(C#N)c2)cc1 ZINC000001647576 370344521 /nfs/dbraw/zinc/34/45/21/370344521.db2.gz UDGASIFDGMETFZ-UHFFFAOYSA-N 0 0 271.301 1.777 40 30 CDEBRN C#CCNC(=O)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000079312438 374248239 /nfs/dbraw/zinc/24/82/39/374248239.db2.gz CDZVOKYVWZIDEQ-LLVKDONJSA-N 0 0 266.341 1.525 40 30 CDEBRN CCOC(=O)[C@H](Cc1ccc(C#N)cc1)NC(C)=O ZINC000019721222 374778215 /nfs/dbraw/zinc/77/82/15/374778215.db2.gz OJBIOMVPDOMSEV-ZDUSSCGKSA-N 0 0 260.293 1.169 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)COC ZINC000225656950 375177836 /nfs/dbraw/zinc/17/78/36/375177836.db2.gz SMXICOHQYLQYDV-MELADBBJSA-N 0 0 297.351 1.883 40 30 CDEBRN C#C[C@H]1C[N@H+]2CC[C@H]1C[C@@H]2CNC(=O)COc1ccccc1 ZINC000008300585 542012136 /nfs/dbraw/zinc/01/21/36/542012136.db2.gz JGYXBLQOTOCYRH-HRCADAONSA-N 0 0 298.386 1.525 40 30 biogenic,in-vitro CDEBRN C=CC[N@H+]1CCC[C@]12CCCN(S(C)(=O)=O)C2 ZINC000096214852 378372795 /nfs/dbraw/zinc/37/27/95/378372795.db2.gz WYMVJMBCRCLACF-GFCCVEGCSA-N 0 0 258.387 1.062 40 30 CDEBRN C=CCN1CC[C@]2(CN(c3ncc(C)cn3)C[C@H]2C)C1=O ZINC000096201679 378373109 /nfs/dbraw/zinc/37/31/09/378373109.db2.gz CLTQASZIYQCMQK-CZUORRHYSA-N 0 0 286.379 1.646 40 30 CDEBRN O=c1c2c3c(sc2nc2n1CCC2)/C(=N\O)CCC3 ZINC000009942925 378563636 /nfs/dbraw/zinc/56/36/36/378563636.db2.gz RACZVSRZBDKDOQ-NVNXTCNLSA-N 0 0 275.333 1.919 40 30 CDEBRN Cc1cc(C)nc(N=NCc2ccc(N(C)CCO)cc2)n1 ZINC000007891247 390968845 /nfs/dbraw/zinc/96/88/45/390968845.db2.gz LVBZRHSXNRUMEA-GZTJUZNOSA-N 0 0 299.378 1.968 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)CO ZINC000218020464 391928551 /nfs/dbraw/zinc/92/85/51/391928551.db2.gz WVSXHUFUQSFFFC-UPJWGTAASA-N 0 0 265.334 1.089 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc2c(c1)OCO2 ZINC000242750355 391944827 /nfs/dbraw/zinc/94/48/27/391944827.db2.gz ZNGLPYVIUIMOSE-GGZOMVNGSA-N 0 0 265.290 1.065 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000252514129 392797135 /nfs/dbraw/zinc/79/71/35/392797135.db2.gz BIRPVFBPUHKLMN-ZWKOPEQDSA-N 0 0 282.317 1.131 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)CO ZINC000225655478 393196872 /nfs/dbraw/zinc/19/68/72/393196872.db2.gz RDPXUKRCBHHIDC-YNEHKIRRSA-N 0 0 283.324 1.228 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@]2(C#N)CO)cc1 ZINC000225653056 393296774 /nfs/dbraw/zinc/29/67/74/393296774.db2.gz GYBJZYMZHPDJAM-KFWWJZLASA-N 0 0 293.388 1.652 40 30 CDEBRN O=C(ON1C(=O)N[C@@H]2CCCC[C@H]2C1=O)c1ccccc1 ZINC000001680999 169740512 /nfs/dbraw/zinc/74/05/12/169740512.db2.gz UGUTUIYEHYKGKO-VXGBXAGGSA-N 0 0 288.303 1.869 40 30 CDEBRN C[C@@H]([C@H](C)S(C)(=O)=O)N(C)Cc1ccccc1C#N ZINC000079097416 287127774 /nfs/dbraw/zinc/12/77/74/287127774.db2.gz HXIPDDSDHZJSGC-RYUDHWBXSA-N 0 0 280.393 1.812 40 30 CDEBRN C=CCOC(=O)[C@@H]1C[C@H]2O[C@H]2C[C@@H]1C(=O)OCC=C ZINC000004430136 169967596 /nfs/dbraw/zinc/96/75/96/169967596.db2.gz CATDJXLIBJDBGK-BKUVIOGVSA-N 0 0 266.293 1.238 40 30 CDEBRN CC/C=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000005459610 170101206 /nfs/dbraw/zinc/10/12/06/170101206.db2.gz DRORFIUUENOWQP-XYOKQWHBSA-N 0 0 269.326 1.319 40 30 CDEBRN C=CCCC1(c2ccccc2)C(=O)NC(=S)NC1=O ZINC000005852280 170147223 /nfs/dbraw/zinc/14/72/23/170147223.db2.gz HABVUQHLCSFHOV-UHFFFAOYSA-N 0 0 274.345 1.833 40 30 CDEBRN O=[S@]1OC[C@@H](COc2ccc(Br)cc2)O1 ZINC000006221803 170183258 /nfs/dbraw/zinc/18/32/58/170183258.db2.gz ISUBASKMPFSHFW-RFAUZJTJSA-N 0 0 293.138 1.822 40 30 CDEBRN C=CCNC(=S)N1CCC[C@@H](C(=O)OCC)C1 ZINC000006463666 170203136 /nfs/dbraw/zinc/20/31/36/170203136.db2.gz JCDBWXFSMMQKPJ-SNVBAGLBSA-N 0 0 256.371 1.322 40 30 CDEBRN CCNC(=S)N=NCc1ccc(OC)cc1OC ZINC000007489070 170287012 /nfs/dbraw/zinc/28/70/12/170287012.db2.gz SZXHDPDWQPRATN-RIYZIHGNSA-N 0 0 267.354 1.933 40 30 CDEBRN C=CCNC(=S)Nc1ccc(N)c([N+](=O)[O-])c1 ZINC000007529963 170289871 /nfs/dbraw/zinc/28/98/71/170289871.db2.gz LSSXLLQPOHQPRA-UHFFFAOYSA-N 0 0 252.299 1.649 40 30 CDEBRN C#CCNS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000032514066 171731017 /nfs/dbraw/zinc/73/10/17/171731017.db2.gz QOGPQBNJIHJHER-UHFFFAOYSA-N 0 0 251.351 1.896 40 30 CDEBRN COc1cc(CNC(=O)COc2ccc(C#N)cc2)ccn1 ZINC000040049480 174184965 /nfs/dbraw/zinc/18/49/65/174184965.db2.gz VCHZQWQFZFGBCT-UHFFFAOYSA-N 0 0 297.314 1.657 40 30 CDEBRN CCc1nnc(Sc2ccc([N+](=O)[O-])cc2C#N)n1N ZINC000070462477 175943580 /nfs/dbraw/zinc/94/35/80/175943580.db2.gz HVGTXFQIVHLNAU-UHFFFAOYSA-N 0 0 290.308 1.485 40 30 CDEBRN COC(=O)[C@H]1C[C@H]1C(=O)N(CCC#N)c1ccccc1 ZINC000078999939 177413790 /nfs/dbraw/zinc/41/37/90/177413790.db2.gz WTMPMHJHDBKRQY-OLZOCXBDSA-N 0 0 272.304 1.742 40 30 CDEBRN N=C(NOC(=O)COc1ccccc1)c1ccccc1 ZINC000016450734 260099272 /nfs/dbraw/zinc/09/92/72/260099272.db2.gz MZWVJPWXNZFGFM-UHFFFAOYSA-N 0 0 270.288 1.929 40 30 CDEBRN CCNC(=S)N/N=C/c1cc(Cl)ccc1O ZINC000007008178 261375755 /nfs/dbraw/zinc/37/57/55/261375755.db2.gz QYTVBBRXWZFMKD-AWNIVKPZSA-N 0 0 257.746 1.864 40 30 CDEBRN C=CCN1CC[C@]2(CCCN(C(=O)c3ccc[nH]3)C2)C1=O ZINC000096224148 264776977 /nfs/dbraw/zinc/77/69/77/264776977.db2.gz KAYPJJUXODXZQO-INIZCTEOSA-N 0 0 287.363 1.655 40 30 CDEBRN CC[C@H](C)[C@@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000005317729 276560552 /nfs/dbraw/zinc/56/05/52/276560552.db2.gz VZRIGTXURHQRMG-YSVLISHTSA-N 0 0 289.375 1.878 40 30 CDEBRN CC1=C2[C@H](CC1=O)[C@@H](O)[C@H]1[C@@H](C[C@H]2C)OC(=O)[C@H]1C ZINC000104056042 278493395 /nfs/dbraw/zinc/49/33/95/278493395.db2.gz ONBOKCYOFJJLFE-XNFBEYDSSA-N 0 0 264.321 1.470 40 30 CDEBRN O=C1[C@@H]2C/C(=N/O)CC[C@@H]2C(=O)N1C1CCCCC1 ZINC000108233246 304700116 /nfs/dbraw/zinc/70/01/16/304700116.db2.gz BCRFUBDKKLLIST-FIZWVAMCSA-N 0 0 264.325 1.934 40 30 CDEBRN C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H](O)CC[C@@H](O)[C@@H]12 ZINC000254736430 300858986 /nfs/dbraw/zinc/85/89/86/300858986.db2.gz AOMIEBNQFOURPP-RYPNDVFKSA-N 0 0 250.338 1.824 40 30 CDEBRN N#C[C@H](COC(=O)Nc1cccc(Cl)c1)OCCO ZINC000001676300 230366969 /nfs/dbraw/zinc/36/69/69/230366969.db2.gz SOYGFVHKVCDYFG-LLVKDONJSA-N 0 0 284.699 1.790 40 30 CDEBRN O=C1OCCN1/N=C/C=C/c1ccc([N+](=O)[O-])o1 ZINC000001684392 355947101 /nfs/dbraw/zinc/94/71/01/355947101.db2.gz VVCKHODQOZBLBQ-UAIOPKHMSA-N 0 0 251.198 1.639 40 30 CDEBRN O=C1C=C(Nc2cnccn2)c2ccccc2C1=O ZINC000001714355 355948554 /nfs/dbraw/zinc/94/85/54/355948554.db2.gz LGCWNSRSHISEKN-UHFFFAOYSA-N 0 0 251.245 1.695 40 30 CDEBRN COc1ccccc1/C=N/N1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000004545148 356034936 /nfs/dbraw/zinc/03/49/36/356034936.db2.gz KMGHHKXNNCLNOS-KVWSHJLASA-N 0 0 296.326 1.836 40 30 CDEBRN CC(=O)c1c(N(C(C)=O)C(C)=O)c(C#N)c2ccccn21 ZINC000032603860 356305572 /nfs/dbraw/zinc/30/55/72/356305572.db2.gz KUIOIZGVUOHPSN-UHFFFAOYSA-N 0 0 283.287 1.913 40 30 CDEBRN C/C(=N/NS(=O)(=O)c1ccc(N)cc1)c1ccccc1 ZINC000017148061 356455769 /nfs/dbraw/zinc/45/57/69/356455769.db2.gz HTMRUHIUQIMLOO-WJDWOHSUSA-N 0 0 289.360 1.971 40 30 CDEBRN O=Nc1c(-c2ccccc2)n(O)[n+]([O-])c1-c1ccccc1 ZINC000019167645 356476331 /nfs/dbraw/zinc/47/63/31/356476331.db2.gz FBJUTJZSSMLHFA-UHFFFAOYSA-N 0 0 281.271 1.744 40 30 CDEBRN CCOc1c(OC)cc(/C=N\n2cnnc2)cc1[N+](=O)[O-] ZINC000033690925 356806288 /nfs/dbraw/zinc/80/62/88/356806288.db2.gz SQWKAZPTJQKIBN-UUASQNMZSA-N 0 0 291.267 1.476 40 30 CDEBRN CCOC(=O)C(C(=O)OCC)[C@H](C#N)CC(C)C ZINC000035823143 356851518 /nfs/dbraw/zinc/85/15/18/356851518.db2.gz PZGIWBPMOSUKEV-JTQLQIEISA-N 0 0 255.314 1.915 40 30 CDEBRN ON=Cc1cc(Br)c(N2CCOCC2)o1 ZINC000408849072 363593108 /nfs/dbraw/zinc/59/31/08/363593108.db2.gz YACGLRAYEXKVAL-UHFFFAOYSA-N 0 0 275.102 1.687 40 30 CDEBRN CCCCCCCCNC(=O)C(=O)NC[C@@H]1CCCO1 ZINC000100992861 358839017 /nfs/dbraw/zinc/83/90/17/358839017.db2.gz BMTUGBAMWWNRAU-ZDUSSCGKSA-N 0 0 284.400 1.758 40 30 CDEBRN O=C1c2ccccc2C(=NNc2ccccc2)N1CO ZINC000104089003 358945786 /nfs/dbraw/zinc/94/57/86/358945786.db2.gz PMUUFAKXWWRKKW-SAPNQHFASA-N 0 0 267.288 1.866 40 30 CDEBRN C=CCNC(=O)C(=O)NCCOc1ccc2ccccc2c1 ZINC000059417439 359816420 /nfs/dbraw/zinc/81/64/20/359816420.db2.gz IHMNWZYHUUWQQU-UHFFFAOYSA-N 0 0 298.342 1.637 40 30 CDEBRN CC1CCN(c2ccc(C(=O)NO)cc2[N+](=O)[O-])CC1 ZINC000226289668 360459776 /nfs/dbraw/zinc/45/97/76/360459776.db2.gz ZRTAPZCPQOBVRO-UHFFFAOYSA-N 0 0 279.296 1.950 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)oc(=O)n2CC ZINC000019936703 364085428 /nfs/dbraw/zinc/08/54/28/364085428.db2.gz PNUYCZDYNQCTMN-UHFFFAOYSA-N 0 0 282.321 1.079 40 30 CDEBRN CCOC(=O)[C@@H](Cc1ccc(OC)c(C#N)c1)NC(C)=O ZINC000001611148 370010347 /nfs/dbraw/zinc/01/03/47/370010347.db2.gz DCDILFIAECFHFW-CYBMUJFWSA-N 0 0 290.319 1.177 40 30 CDEBRN CCN(CC)S(=O)(=O)c1ccc(C#N)c(N)c1 ZINC000223702794 370072625 /nfs/dbraw/zinc/07/26/25/370072625.db2.gz MMRBAWNMLXLPFP-UHFFFAOYSA-N 0 0 253.327 1.171 40 30 CDEBRN CN(C)c1cc(=NN=Cc2ccco2)nc(N(C)C)[nH]1 ZINC000252394258 370204057 /nfs/dbraw/zinc/20/40/57/370204057.db2.gz CNYBDQYBKLTMQK-UHFFFAOYSA-N 0 0 274.328 1.648 40 30 CDEBRN CC(C)[C@@H]1CN(C(=O)c2cnccc2C#N)CCCO1 ZINC000332195849 375015126 /nfs/dbraw/zinc/01/51/26/375015126.db2.gz ATEVBFBYVFPKLK-AWEZNQCLSA-N 0 0 273.336 1.840 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)COC ZINC000225657070 375178394 /nfs/dbraw/zinc/17/83/94/375178394.db2.gz PPLHRBSQRBWXEU-HZSPNIEDSA-N 0 0 297.351 1.883 40 30 CDEBRN N#Cc1nccnc1O[C@@H]1CCN(C(=O)[C@H]2CC=CCC2)C1 ZINC000225801209 375209200 /nfs/dbraw/zinc/20/92/00/375209200.db2.gz SMWFVFXVUYZPGO-QWHCGFSZSA-N 0 0 298.346 1.684 40 30 CDEBRN Cc1c(N)cc(C#N)n1CC(=O)N1CCC[C@H](C)C1 ZINC000225858419 375219976 /nfs/dbraw/zinc/21/99/76/375219976.db2.gz NHUXQHYFBRNZKP-JTQLQIEISA-N 0 0 260.341 1.509 40 30 CDEBRN C=CCN(CC=C)C(=O)Cn1ncc(=O)c2ccccc21 ZINC000058017887 377877070 /nfs/dbraw/zinc/87/70/70/377877070.db2.gz WXMJYWCTCLXEGM-UHFFFAOYSA-N 0 0 283.331 1.597 40 30 CDEBRN COc1cc(COC[C@H]2CO2)cc(OC)c1OC ZINC000095096138 184943281 /nfs/dbraw/zinc/94/32/81/184943281.db2.gz NSIWNVNJCXVLSL-JTQLQIEISA-N 0 0 254.282 1.628 40 30 CDEBRN COC1=CC(=O)C(Cc2ccc3c(c2)OCO3)=CC1=O ZINC000001560402 169714065 /nfs/dbraw/zinc/71/40/65/169714065.db2.gz LDRMNMGBSLCCNH-UHFFFAOYSA-N 0 0 272.256 1.566 40 30 CDEBRN CCn1cc(I)c(=O)c(C#N)c1 ZINC000096510533 390531526 /nfs/dbraw/zinc/53/15/26/390531526.db2.gz CORLUOVPGWKDPJ-UHFFFAOYSA-N 0 0 274.061 1.344 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C#N ZINC000242575049 391202996 /nfs/dbraw/zinc/20/29/96/391202996.db2.gz NPSRTNPMWNEEAL-GMTAPVOTSA-N 0 0 270.741 1.071 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000242722938 391944872 /nfs/dbraw/zinc/94/48/72/391944872.db2.gz XYWTZZLAQQOJSK-IJLUTSLNSA-N 0 0 267.281 1.045 40 30 CDEBRN COC[C@@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218397159 130768865 /nfs/dbraw/zinc/76/88/65/130768865.db2.gz FGYVMJAPKNTLHT-AGIUHOORSA-N 0 0 283.324 1.492 40 30 CDEBRN CCCCCCCCc1nnc(SC)n(N)c1=O ZINC000198561076 397933779 /nfs/dbraw/zinc/93/37/79/397933779.db2.gz OBBPFJDOKLWDJH-UHFFFAOYSA-N 0 0 270.402 1.977 40 30 CDEBRN CC1=C[C@]2(C)[C@H]3C=C(C)[C@@H]([C@H]2C(=O)C1=O)[C@](C)(O)C3=O ZINC000004720711 170004647 /nfs/dbraw/zinc/00/46/47/170004647.db2.gz QAWOQTHJEHUDHC-CKJIYCFSSA-N 0 0 274.316 1.233 40 30 CDEBRN CN(O)C(=O)CCCCCCCCC(=O)N(C)O ZINC000005497290 170104630 /nfs/dbraw/zinc/10/46/30/170104630.db2.gz LWXPCEZBWOUFRC-UHFFFAOYSA-N 0 0 260.334 1.802 40 30 CDEBRN COc1ccc(/C=N/n2cnnc2-n2nc(C)cc2C)cc1 ZINC000005960911 170162893 /nfs/dbraw/zinc/16/28/93/170162893.db2.gz LWIWWTGAMVZHMC-RQZCQDPDSA-N 0 0 296.334 1.971 40 30 CDEBRN C=CCn1nnc(NC(=O)c2ccc(OC)cc2OC)n1 ZINC000010010716 170394680 /nfs/dbraw/zinc/39/46/80/170394680.db2.gz WTKPLPMRHHEZFA-UHFFFAOYSA-N 0 0 289.295 1.129 40 30 CDEBRN CC(C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C ZINC000035464305 172212528 /nfs/dbraw/zinc/21/25/28/172212528.db2.gz LBZXZXIGWNHGTB-UXIGCNINSA-N 0 0 284.352 1.079 40 30 biogenic,in-vitro CDEBRN C=CCN1CCCN(C(=O)c2cc(Cl)n(C)n2)CC1 ZINC000072252587 176349993 /nfs/dbraw/zinc/34/99/93/176349993.db2.gz CMUYXYCFJJHQFI-UHFFFAOYSA-N 0 0 282.775 1.407 40 30 CDEBRN C=CCN1C[C@H](C(=O)Nc2nc(CC)c(C)s2)CC1=O ZINC000072397988 176396108 /nfs/dbraw/zinc/39/61/08/176396108.db2.gz DSVLSAUWXNMYEE-SNVBAGLBSA-N 0 0 293.392 1.987 40 30 CDEBRN C=CCCC(=O)N[C@H]1CCC[C@@H](S(C)(=O)=O)C1 ZINC000076377908 177012542 /nfs/dbraw/zinc/01/25/42/177012542.db2.gz WYAOGJJIBNCEOK-WDEREUQCSA-N 0 0 259.371 1.425 40 30 CDEBRN C=CCNC(=O)Cc1ccc(S(=O)(=O)C(F)F)cc1 ZINC000076939179 177133728 /nfs/dbraw/zinc/13/37/28/177133728.db2.gz GGJNTCQQSKGCBC-UHFFFAOYSA-N 0 0 289.303 1.528 40 30 CDEBRN N#Cc1nccnc1NCCCOC1CCOCC1 ZINC000078338773 177334342 /nfs/dbraw/zinc/33/43/42/177334342.db2.gz MMVMEDQRYYJTTJ-UHFFFAOYSA-N 0 0 262.313 1.346 40 30 CDEBRN COc1cnc(NC(=O)N[C@H](C)c2nc(C)no2)s1 ZINC000330724743 264025603 /nfs/dbraw/zinc/02/56/03/264025603.db2.gz JGOFXLAHBQEKTO-RXMQYKEDSA-N 0 0 283.313 1.930 40 30 CDEBRN C=C[C@@H](C)NC(=O)N1CCC(S(=O)(=O)CC)CC1 ZINC000331291610 264196800 /nfs/dbraw/zinc/19/68/00/264196800.db2.gz POFQAJNTSHHJRT-SNVBAGLBSA-N 0 0 274.386 1.374 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)OC(C)(C)C(=O)N2 ZINC000046088720 423931295 /nfs/dbraw/zinc/93/12/95/423931295.db2.gz FNWPYDDPDGMUMK-UHFFFAOYSA-N 0 0 296.348 1.260 40 30 CDEBRN CC1(C)CC(=O)C(=CNC(=O)c2ccncc2)C(=O)C1 ZINC000000219569 278183968 /nfs/dbraw/zinc/18/39/68/278183968.db2.gz QJASBSPZZXRURZ-UHFFFAOYSA-N 0 0 272.304 1.654 40 30 CDEBRN CCO[C@@H]1CC[C@@H](C(=O)CC)C(C#N)(C#N)C1(C#N)C#N ZINC000001575262 279784524 /nfs/dbraw/zinc/78/45/24/279784524.db2.gz VFTSBKNGFICROJ-WCQYABFASA-N 0 0 284.319 1.848 40 30 CDEBRN O=C1Nc2ccc(F)cc2C1=NNc1cccnc1 ZINC000223755833 280303240 /nfs/dbraw/zinc/30/32/40/280303240.db2.gz WXUOYFIVYMZZDZ-UHFFFAOYSA-N 0 0 256.240 1.989 40 30 CDEBRN N#Cc1cnc(N[C@H]2CCCN(CCO)C2=O)c(Cl)c1 ZINC000133178152 323211112 /nfs/dbraw/zinc/21/11/12/323211112.db2.gz SLTPDHMFWHIYDC-NSHDSACASA-N 0 0 294.742 1.002 40 30 CDEBRN C[C@@H]1c2ccccc2CN1C(=O)NCc1ncn(C)n1 ZINC000329079244 534258419 /nfs/dbraw/zinc/25/84/19/534258419.db2.gz QSLQSGRLWDEOKH-SNVBAGLBSA-N 0 0 271.324 1.806 40 30 CDEBRN CC(=O)C=C(C)N[C@@H](CO)[C@@H](O)c1ccc([N+](=O)[O-])cc1 ZINC000004893088 526387636 /nfs/dbraw/zinc/38/76/36/526387636.db2.gz RCMNBNAFSLIBLN-VTLBSYCISA-N 0 0 294.307 1.072 40 30 CDEBRN CCC[C@H](O)C[C@@H]1C[C@@H]2O[C@@H]2C=C[C@@H](O)C(C)(C)C(=O)O1 ZINC001772591326 1159182783 /nfs/dbraw/zinc/18/27/83/1159182783.db2.gz SVEGOFXIARNYNN-MQLXINIDSA-N 0 0 298.379 1.564 40 30 CDEBRN CCOC(=O)C(=NNc1ccc(F)cc1)C(=O)C#N ZINC001554503413 964981368 /nfs/dbraw/zinc/98/13/68/964981368.db2.gz ISZJRQIKUMODBC-LFIBNONCSA-N 0 0 263.228 1.249 40 30 CDEBRN CCOC(=O)c1nn(CCC#N)c(N)c1Br ZINC000095094682 342528146 /nfs/dbraw/zinc/52/81/46/342528146.db2.gz PUSBYFTVIXTVGA-UHFFFAOYSA-N 0 0 287.117 1.318 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218334773 365702097 /nfs/dbraw/zinc/70/20/97/365702097.db2.gz GIYMSZPNXMSYPB-CHWSQXEVSA-N 0 0 274.345 1.793 40 30 CDEBRN N#Cc1nn(-c2ccccc2F)nc1N1CCCC1 ZINC000256047099 350908224 /nfs/dbraw/zinc/90/82/24/350908224.db2.gz KIKGHJTTWVRWBB-UHFFFAOYSA-N 0 0 257.272 1.878 40 30 CDEBRN N#Cc1ccc(N2CCC[C@H]2C(=O)NC2CC2)cn1 ZINC000134894987 187778430 /nfs/dbraw/zinc/77/84/30/187778430.db2.gz RNSVZPSWDBXOPV-ZDUSSCGKSA-N 0 0 256.309 1.201 40 30 CDEBRN CSc1nc2c(cnn2C[C@@H]2CO2)c(SC)n1 ZINC000001616069 355941905 /nfs/dbraw/zinc/94/19/05/355941905.db2.gz ZPILZPGMOBJKFM-ZCFIWIBFSA-N 0 0 268.367 1.669 40 30 CDEBRN N#CCCC1OCC2(CO1)COC(CCC#N)OC2 ZINC000002556808 355975106 /nfs/dbraw/zinc/97/51/06/355975106.db2.gz BNAMIPLIODPZLE-UHFFFAOYSA-N 0 0 266.297 1.326 40 30 CDEBRN CN1C(=O)[C@H]2N(c3ccccc3C2(C)C)C(=O)[C@@]1(C)S ZINC000005395365 356053734 /nfs/dbraw/zinc/05/37/34/356053734.db2.gz MPGAWQMKAMCWFE-IAQYHMDHSA-N 0 0 290.388 1.797 40 30 CDEBRN CCc1nnc(N=NCc2c[nH]c3ccccc23)n1N ZINC000004401817 356029782 /nfs/dbraw/zinc/02/97/82/356029782.db2.gz ATIPXKBUSRRILZ-LZYBPNLTSA-N 0 0 269.312 1.482 40 30 CDEBRN CC(=O)C1=C(C)NC(=O)N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408731184 356129928 /nfs/dbraw/zinc/12/99/28/356129928.db2.gz LAMIIWOSQNQHHA-SNVBAGLBSA-N 0 0 265.225 1.405 40 30 CDEBRN Oc1ccc(/C=N/NC(=S)Nc2cccnc2)nc1 ZINC000013281581 356341567 /nfs/dbraw/zinc/34/15/67/356341567.db2.gz AIOMOJQIZSJNIB-VIZOYTHASA-N 0 0 273.321 1.503 40 30 CDEBRN N#Cc1ccc(C(F)(F)F)cc1S(N)(=O)=O ZINC000309076524 356397290 /nfs/dbraw/zinc/39/72/90/356397290.db2.gz CERRDPWLQKANOJ-UHFFFAOYSA-N 0 0 250.201 1.224 40 30 CDEBRN Nc1ccc(S(=O)(=O)N/N=C\c2ccccc2)cc1 ZINC000031623487 356767310 /nfs/dbraw/zinc/76/73/10/356767310.db2.gz QIDFUWSSOHQINM-GDNBJRDFSA-N 0 0 275.333 1.581 40 30 CDEBRN CC(C)CNC(=S)N/N=C\c1ccc(N)cc1 ZINC000033668828 356805850 /nfs/dbraw/zinc/80/58/50/356805850.db2.gz OYRMBWQIWOOKOD-NVNXTCNLSA-N 0 0 250.371 1.723 40 30 CDEBRN CC(C)N1C[C@@H](Nc2ccc([N+](=O)[O-])cc2C#N)CC1=O ZINC000060362923 357355907 /nfs/dbraw/zinc/35/59/07/357355907.db2.gz UHGICWRHBCNHBA-NSHDSACASA-N 0 0 288.307 1.888 40 30 CDEBRN COc1cccc(/C=N/NC(=S)NC(C)C)c1O ZINC000003272345 358523447 /nfs/dbraw/zinc/52/34/47/358523447.db2.gz PFNHJMDLGHOWOT-NTUHNPAUSA-N 0 0 267.354 1.607 40 30 CDEBRN CS(=O)(=O)OCC(F)(F)[C@H](F)C(F)(F)F ZINC000098210512 358816486 /nfs/dbraw/zinc/81/64/86/358816486.db2.gz YUVQDSXGLUFTBE-VKHMYHEASA-N 0 0 260.155 1.498 40 30 CDEBRN O=C(C=c1nc2c([nH]c1=O)=NON2)c1ccccc1 ZINC000100614827 358832564 /nfs/dbraw/zinc/83/25/64/358832564.db2.gz HDMSZOYXTLZJGS-VURMDHGXSA-N 0 0 256.221 1.200 40 30 CDEBRN COC(C)(C)C(=O)Nc1ccc(OC(C)=O)c(C#N)c1 ZINC000225789734 359617215 /nfs/dbraw/zinc/61/72/15/359617215.db2.gz BUAIOSQEINCTTH-UHFFFAOYSA-N 0 0 276.292 1.847 40 30 CDEBRN C#C[C@H](NC(=O)NCCC1(C)OCCO1)C(C)C ZINC000225594195 360086868 /nfs/dbraw/zinc/08/68/68/360086868.db2.gz BGSBAFAUKLNCSX-NSHDSACASA-N 0 0 254.330 1.097 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccccc1Cl ZINC000000351032 361680288 /nfs/dbraw/zinc/68/02/88/361680288.db2.gz RTXCRBKGWWYHHU-LLVKDONJSA-N 0 0 281.695 1.574 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc(OC)cc2OC)C1=O ZINC000409135309 363921883 /nfs/dbraw/zinc/92/18/83/363921883.db2.gz UHYZZUOYWLEGMB-XYOKQWHBSA-N 0 0 288.303 1.783 40 30 CDEBRN CC1=CC(=O)[C@H]2C(C)(C)C[C@H](O)C[C@]2(C)[C@@H]1CO ZINC000100066791 364106355 /nfs/dbraw/zinc/10/63/55/364106355.db2.gz QXTBAOJTASJFAD-YODMDTAWSA-N 0 0 252.354 1.927 40 30 biogenic,in-vitro CDEBRN CCOC(=O)C(N=Nc1cccc([N+](=O)[O-])c1)C(C)=O ZINC000100353335 367292510 /nfs/dbraw/zinc/29/25/10/367292510.db2.gz UUJUCVROUYLVAY-SDNWHVSQSA-N 0 0 279.252 1.515 40 30 CDEBRN CCC(=O)N1CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1 ZINC000070462087 374662586 /nfs/dbraw/zinc/66/25/86/374662586.db2.gz PJTARDXUWANMOZ-UHFFFAOYSA-N 0 0 288.307 1.525 40 30 CDEBRN N#Cc1cc(N)ccc1N1CCN(c2ccccn2)CC1 ZINC000020135152 374847099 /nfs/dbraw/zinc/84/70/99/374847099.db2.gz FXSRZORGMDXKJG-UHFFFAOYSA-N 0 0 279.347 1.862 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)COC ZINC000225633032 375174631 /nfs/dbraw/zinc/17/46/31/375174631.db2.gz MIIJULDGEAZMMF-HZSPNIEDSA-N 0 0 279.361 1.743 40 30 CDEBRN Cc1ccc(S(=O)(=O)[C@@H]2C[C@@]2(C#N)CO)cc1 ZINC000217985070 375771766 /nfs/dbraw/zinc/77/17/66/375771766.db2.gz AWFQMBMWJGCKIG-VXGBXAGGSA-N 0 0 251.307 1.043 40 30 CDEBRN C=CCO[C@H]1CN(C(=O)c2ccccn2)[C@@H]2CCCO[C@@H]21 ZINC000096187045 378370986 /nfs/dbraw/zinc/37/09/86/378370986.db2.gz HNZJBNUMEMOCSQ-ILXRZTDVSA-N 0 0 288.347 1.656 40 30 CDEBRN COc1ccc([C@@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1 ZINC000105488424 533148606 /nfs/dbraw/zinc/14/86/06/533148606.db2.gz ZNDYAEZXGRMUKI-ZIAGYGMSSA-N 0 0 282.303 1.564 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000225662629 256700251 /nfs/dbraw/zinc/70/02/51/256700251.db2.gz UDXWYMJCYDRWFS-JHJVBQTASA-N 0 0 281.308 1.435 40 30 CDEBRN CC[C@@H](/C(=N/O)c1cccc(C)c1)S(C)(=O)=O ZINC000096524579 256732093 /nfs/dbraw/zinc/73/20/93/256732093.db2.gz QIOIHUPYYIHWAC-UMAGAQSHSA-N 0 0 255.339 1.997 40 30 CDEBRN N#Cc1ccc(NC(=O)c2nc3ncccn3n2)cc1 ZINC000000923978 169682867 /nfs/dbraw/zinc/68/28/67/169682867.db2.gz DQILWZPPFLVHGB-UHFFFAOYSA-N 0 0 264.248 1.248 40 30 CDEBRN COC(=O)C1=C[C@@H]2[C@H]3[C@@H]1C=C[C@@H]3C(C#N)(C#N)C2(C#N)C#N ZINC000045070587 390661382 /nfs/dbraw/zinc/66/13/82/390661382.db2.gz BHUXPMIGPXBCNJ-MGAJPHDKSA-N 0 0 290.282 1.215 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)C=O ZINC000225632813 391035692 /nfs/dbraw/zinc/03/56/92/391035692.db2.gz HSGZMAKLPZLPIZ-RWMBFGLXSA-N 0 0 263.318 1.296 40 30 CDEBRN C=C(C)C1(CCC(C)C)C(=O)NC(=S)NC1=O ZINC000005453847 391522299 /nfs/dbraw/zinc/52/22/99/391522299.db2.gz OXICYBYITKMXHT-UHFFFAOYSA-N 0 0 254.355 1.927 40 30 CDEBRN COC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000252514514 392796795 /nfs/dbraw/zinc/79/67/95/392796795.db2.gz CSBSUHXWVGSPTO-JHJVBQTASA-N 0 0 265.334 1.353 40 30 CDEBRN CC(C)[C@@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168794 393234623 /nfs/dbraw/zinc/23/46/23/393234623.db2.gz MQRBTEXTXJWNHF-GDBMZVCRSA-N 0 0 275.348 1.488 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)Cc2ccccc2CN1C(C)=O ZINC000001652108 285896761 /nfs/dbraw/zinc/89/67/61/285896761.db2.gz JVTLOIPMODEIGL-HNNXBMFYSA-N 0 0 272.304 1.417 40 30 CDEBRN CCOC(=O)[C@H]1C(=O)O[C@]2(CCOC(C)(C)C2)[C@@H]1C#N ZINC000004725819 285930646 /nfs/dbraw/zinc/93/06/46/285930646.db2.gz LHLUYJVQNYEOKY-BFVZDQMLSA-N 0 0 281.308 1.190 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)[C@@H](O)C[C@@H]12 ZINC000005432585 170098993 /nfs/dbraw/zinc/09/89/93/170098993.db2.gz RZUCCKARTVHQBW-OJNBIAKJSA-N 0 0 264.321 1.733 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2/CCCOC2)cc1 ZINC000005955402 170162366 /nfs/dbraw/zinc/16/23/66/170162366.db2.gz MXIWQUZCROYPLE-QBFSEMIESA-N 0 0 268.338 1.440 40 30 CDEBRN COc1ccc(C=NNC(=N)c2ccccn2)cc1[N+](=O)[O-] ZINC000038204229 174136980 /nfs/dbraw/zinc/13/69/80/174136980.db2.gz XLFSGZRVPNNFGJ-MFOYZWKCSA-N 0 0 299.290 1.738 40 30 CDEBRN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc2c(c1)OCO2 ZINC000000055724 276934186 /nfs/dbraw/zinc/93/41/86/276934186.db2.gz VRYYUJZVEANMOM-CYBMUJFWSA-N 0 0 290.344 1.797 40 30 CDEBRN C/C(=N\NC(=S)N1CCC(C)CC1)c1cccc[n+]1[O-] ZINC000016940517 277731904 /nfs/dbraw/zinc/73/19/04/277731904.db2.gz JGFRIWORXOTYSQ-NTCAYCPXSA-N 0 0 292.408 1.650 40 30 CDEBRN NC(=S)N/N=C1\C(=O)Nc2cccc(C(F)(F)F)c21 ZINC000018129868 295199782 /nfs/dbraw/zinc/19/97/82/295199782.db2.gz YJWQHMLXZLWLKP-UHFFFAOYSA-N 0 0 288.254 1.195 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O ZINC000218466863 333132389 /nfs/dbraw/zinc/13/23/89/333132389.db2.gz GDNJITHVQXPAJJ-UPJWGTAASA-N 0 0 297.763 1.949 40 30 CDEBRN C#CCN1C(=O)S/C(=C/c2ccc([N+](=O)[O-])o2)C1=O ZINC000408918687 526915798 /nfs/dbraw/zinc/91/57/98/526915798.db2.gz NTHSNBWYTGWABP-SOFGYWHQSA-N 0 0 278.245 1.857 40 30 CDEBRN C=CCO[C@@H]1CN(c2nnc(C)s2)[C@@H]2CCCO[C@H]12 ZINC000096042370 185069907 /nfs/dbraw/zinc/06/99/07/185069907.db2.gz YOYMVKGFGRXBLX-UTUOFQBUSA-N 0 0 281.381 1.785 40 30 CDEBRN C#CCNC(=O)C[C@H]1CCN(C(=O)OC(C)(C)C)C1 ZINC000159747794 345264042 /nfs/dbraw/zinc/26/40/42/345264042.db2.gz RDPLDKNSSGRNPZ-LLVKDONJSA-N 0 0 266.341 1.383 40 30 CDEBRN O=C1CSC(/N=C/c2ccccc2OC(F)F)=NN1 ZINC000102443100 185778234 /nfs/dbraw/zinc/77/82/34/185778234.db2.gz HUULEXNJWVEEEF-LHHJGKSTSA-N 0 0 285.275 1.841 40 30 CDEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)cc1 ZINC000256046226 350908070 /nfs/dbraw/zinc/90/80/70/350908070.db2.gz DODXFHJWWKOCMH-UHFFFAOYSA-N 0 0 282.351 1.199 40 30 CDEBRN N#Cc1ccc(NC(=O)CN2C(=O)CSC2=O)cc1 ZINC000004498573 363235856 /nfs/dbraw/zinc/23/58/56/363235856.db2.gz HKNSPTQWYDVTAF-UHFFFAOYSA-N 0 0 275.289 1.192 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccccc1C(=O)NC(C)C ZINC000408708262 356089261 /nfs/dbraw/zinc/08/92/61/356089261.db2.gz HWLKPNRVXUSTNI-UHFFFAOYSA-N 0 0 289.335 1.066 40 30 CDEBRN NC(=S)NNC=CC(O)(C(F)(F)F)C(F)(F)F ZINC000016958407 356449675 /nfs/dbraw/zinc/44/96/75/356449675.db2.gz VIQYDOCFAGVYKQ-JLZUIIAYSA-N 0 0 283.197 1.051 40 30 CDEBRN COC(=O)C[C@H]1C=C[C@H](OC)[C@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 ZINC000017175249 356455789 /nfs/dbraw/zinc/45/57/89/356455789.db2.gz DEIUXVUBWRMALS-FTYZYXLQSA-N 0 0 292.331 1.471 40 30 CDEBRN COCCn1c(C#N)cc(N)c1N1CCC(C)CC1 ZINC000225866918 361423401 /nfs/dbraw/zinc/42/34/01/361423401.db2.gz VFUZNTVBGCXPGB-UHFFFAOYSA-N 0 0 262.357 1.825 40 30 CDEBRN C#CCN(CC#N)C(=O)c1cccc(C(=O)OC)c1 ZINC000225601942 375169706 /nfs/dbraw/zinc/16/97/06/375169706.db2.gz JBBIIOPDLNFZPL-UHFFFAOYSA-N 0 0 256.261 1.072 40 30 CDEBRN C=CCNC(=O)COc1nn(-c2ccccc2)cc1C ZINC000226852518 375403024 /nfs/dbraw/zinc/40/30/24/375403024.db2.gz OJZPNSLOYGHIJD-UHFFFAOYSA-N 0 0 271.320 1.862 40 30 CDEBRN CCNC(=O)NC(=O)CNc1cc(C#N)ccc1OCC ZINC000058161281 375677455 /nfs/dbraw/zinc/67/74/55/375677455.db2.gz UWXYZPUMRXZFPK-UHFFFAOYSA-N 0 0 290.323 1.215 40 30 CDEBRN COC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217975107 375770320 /nfs/dbraw/zinc/77/03/20/375770320.db2.gz JPWLXALDABDKRK-VXGBXAGGSA-N 0 0 251.307 1.389 40 30 CDEBRN CCn1nnnc1NC(=O)c1cc(Cl)ccc1OC ZINC000000514933 169659977 /nfs/dbraw/zinc/65/99/77/169659977.db2.gz HRUFIQAWESSCIG-UHFFFAOYSA-N 0 0 281.703 1.991 40 30 CDEBRN COc1nn(C)c2c1CCCN(C(=O)C1(C#N)CC1)C2 ZINC000096083744 390912714 /nfs/dbraw/zinc/91/27/14/390912714.db2.gz IUUXUCUQTGPIBB-UHFFFAOYSA-N 0 0 274.324 1.007 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000225658506 392250804 /nfs/dbraw/zinc/25/08/04/392250804.db2.gz IMLPHWDQHQIESY-JHJVBQTASA-N 0 0 297.763 1.949 40 30 CDEBRN Nn1cnnc1N=NCc1c(Cl)cccc1Cl ZINC000004217062 169945070 /nfs/dbraw/zinc/94/50/70/169945070.db2.gz KHCYGOIWSWLPNL-YIXHJXPBSA-N 0 0 271.111 1.745 40 30 in-man CDEBRN C=CC[C@@]1([C@@H](C)CCC)C(=O)NC(=S)N(C)C1=O ZINC000005561084 170113518 /nfs/dbraw/zinc/11/35/18/170113518.db2.gz UGYQKRNDEUWFCM-TVQRCGJNSA-N 0 0 268.382 1.858 40 30 CDEBRN C=CCn1nnc(NC(=O)c2cccc(OCC)c2)n1 ZINC000010010721 170394624 /nfs/dbraw/zinc/39/46/24/170394624.db2.gz OGZABYGGIWMGFP-UHFFFAOYSA-N 0 0 273.296 1.510 40 30 CDEBRN Cc1cc(C)nc(N=NCc2ccc(O)cc2O)n1 ZINC000020925896 171280673 /nfs/dbraw/zinc/28/06/73/171280673.db2.gz PKLDFBRCAYAIID-VGOFMYFVSA-N 0 0 258.281 1.951 40 30 CDEBRN CN1CCN(C(=O)/C=C/C(=O)c2ccccc2)CC1 ZINC000031961609 171670720 /nfs/dbraw/zinc/67/07/20/171670720.db2.gz PMCKEXXXACICST-BQYQJAHWSA-N 0 0 258.321 1.200 40 30 CDEBRN C=CCNC(=S)NC[C@H](O)COCc1ccccc1 ZINC000036640187 172644141 /nfs/dbraw/zinc/64/41/41/172644141.db2.gz GZZBXJVAOMBDPU-ZDUSSCGKSA-N 0 0 280.393 1.214 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1ccc(C)o1 ZINC000072241114 176348893 /nfs/dbraw/zinc/34/88/93/176348893.db2.gz RDQZQDZLAMOPFE-LBPRGKRZSA-N 0 0 262.309 1.381 40 30 CDEBRN C#CCn1nc(CC)n2c3cc(C)oc3cc2c1=O ZINC000072373537 176384749 /nfs/dbraw/zinc/38/47/49/176384749.db2.gz QCHCIQIQPSQQIE-UHFFFAOYSA-N 0 0 255.277 1.746 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)CO ZINC000218398530 329368519 /nfs/dbraw/zinc/36/85/19/329368519.db2.gz RDPXUKRCBHHIDC-UPJWGTAASA-N 0 0 283.324 1.228 40 30 CDEBRN C=C[C@H](C)NC(=S)NNc1nc(C)ncc1C ZINC000003130156 519300620 /nfs/dbraw/zinc/30/06/20/519300620.db2.gz KCTSRWKCPWTYRO-QMMMGPOBSA-N 0 0 251.359 1.459 40 30 CDEBRN CCCCC1=C[C@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000408562746 528093993 /nfs/dbraw/zinc/09/39/93/528093993.db2.gz BBGBKYQJZLLEBH-JTQLQIEISA-N 0 0 277.246 1.929 40 30 CDEBRN C=CCN1CCC2(CCN(C(=O)c3ccncc3)CC2)C1=O ZINC000096046827 185072350 /nfs/dbraw/zinc/07/23/50/185072350.db2.gz IHUXJRGEKHEHGL-UHFFFAOYSA-N 0 0 299.374 1.722 40 30 CDEBRN C#CCNC(=O)N(C)[C@@H](C)Cc1ccccc1OC ZINC000080620621 362192308 /nfs/dbraw/zinc/19/23/08/362192308.db2.gz SVLKHCNDIMUUHZ-LBPRGKRZSA-N 0 0 260.337 1.901 40 30 CDEBRN O=C(CCCCCBr)ON1C(=O)CCC1=O ZINC000101715730 348761517 /nfs/dbraw/zinc/76/15/17/348761517.db2.gz LZYBXHXMDDHQJM-UHFFFAOYSA-N 0 0 292.129 1.549 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(NC(C)=O)c(C)c1 ZINC000408601117 356021281 /nfs/dbraw/zinc/02/12/81/356021281.db2.gz ACHDLDCGMGDVLZ-UHFFFAOYSA-N 0 0 268.338 1.418 40 30 CDEBRN COc1ccc(C=Nc2c(N)[nH]c(=S)[nH]c2=O)cc1 ZINC000017106615 356975275 /nfs/dbraw/zinc/97/52/75/356975275.db2.gz SXSRMSYXURAQII-MKMNVTDBSA-N 0 0 276.321 1.812 40 30 CDEBRN CC1=C/C(=N\OS(=O)(=O)c2ccccc2)C=CC1=O ZINC000012730644 366388927 /nfs/dbraw/zinc/38/89/27/366388927.db2.gz XTGPABZHVNQSCA-KAMYIIQDSA-N 0 0 277.301 1.833 40 30 CDEBRN C=CCNC(=O)Nc1c[nH]c2cc(OC)ccc2c1=O ZINC000013566007 366478107 /nfs/dbraw/zinc/47/81/07/366478107.db2.gz NKMBNQCIGTWZKN-UHFFFAOYSA-N 0 0 273.292 1.844 40 30 CDEBRN CCN(CC)C(=O)[C@H](C#N)c1cc(Cl)ncn1 ZINC000225828776 359620153 /nfs/dbraw/zinc/62/01/53/359620153.db2.gz QUYOBLFQESPFCR-MRVPVSSYSA-N 0 0 252.705 1.606 40 30 CDEBRN CC(C)(C)C(=O)CNC(=O)c1cc(C#N)cs1 ZINC000179085574 189167895 /nfs/dbraw/zinc/16/78/95/189167895.db2.gz ZMHBGRJESCKSLP-UHFFFAOYSA-N 0 0 250.323 1.965 40 30 CDEBRN C/N=C1/S/C(=C\c2ccc3c(c2)OCO3)C(=O)N1C ZINC000408976236 363774068 /nfs/dbraw/zinc/77/40/68/363774068.db2.gz PWRKYUKHHLZMKT-MVKBROMJSA-N 0 0 276.317 1.947 40 30 CDEBRN C[C@@H]1CN(C(=O)c2ccc(C#N)cc2)C[C@]12CCNC2=O ZINC000249693946 365177491 /nfs/dbraw/zinc/17/74/91/365177491.db2.gz OHDWHZAZBBTOEH-BDJLRTHQSA-N 0 0 283.331 1.156 40 30 CDEBRN COCC[C@H]1COCCN1C(=O)c1ccc(C#N)c(O)c1 ZINC000330928938 203396913 /nfs/dbraw/zinc/39/69/13/203396913.db2.gz XWZGNQMYVQKWOD-ZDUSSCGKSA-N 0 0 290.319 1.141 40 30 CDEBRN N#Cc1c(=O)n2c(nc1-c1ccccc1[O-])SCC2 ZINC000010382077 374359753 /nfs/dbraw/zinc/35/97/53/374359753.db2.gz UDOJBIYFWSYIIC-UHFFFAOYSA-N 0 0 271.301 1.593 40 30 CDEBRN CCN(CCC#N)S(=O)(=O)c1c[nH]c2ncccc12 ZINC000079354758 374795647 /nfs/dbraw/zinc/79/56/47/374795647.db2.gz GJYCVMFWEQDAAE-UHFFFAOYSA-N 0 0 278.337 1.487 40 30 CDEBRN CCOc1cc(/C=N/N2CCN(C)CC2)ccc1O ZINC000019681312 374772316 /nfs/dbraw/zinc/77/23/16/374772316.db2.gz XWTPCBPKLWUWDC-RVDMUPIBSA-N 0 0 263.341 1.372 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)CO ZINC000225650872 375177157 /nfs/dbraw/zinc/17/71/57/375177157.db2.gz FOVKLPXDQKYJKZ-MELADBBJSA-N 0 0 279.361 1.398 40 30 CDEBRN CC(C)[C@H](C(=O)NO)n1cnc2ccccc2c1=O ZINC000217603819 375684606 /nfs/dbraw/zinc/68/46/06/375684606.db2.gz MLDARTPORWNCDY-LLVKDONJSA-N 0 0 261.281 1.099 40 30 CDEBRN COC[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009320 375775841 /nfs/dbraw/zinc/77/58/41/375775841.db2.gz CSBSUHXWVGSPTO-FRRDWIJNSA-N 0 0 265.334 1.353 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C#N ZINC000218379001 375821355 /nfs/dbraw/zinc/82/13/55/375821355.db2.gz MXAMCZILEWHIPQ-UPJWGTAASA-N 0 0 264.350 1.117 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)CO ZINC000218354821 375819879 /nfs/dbraw/zinc/81/98/79/375819879.db2.gz RSPOPSUKMHDNRD-UPJWGTAASA-N 0 0 299.779 1.743 40 30 CDEBRN COc1ccc(COC[C@@H]2CO2)c(OC)c1OC ZINC000095096143 184943273 /nfs/dbraw/zinc/94/32/73/184943273.db2.gz KSTRIHIQEPTBLX-SNVBAGLBSA-N 0 0 254.282 1.628 40 30 CDEBRN N#Cc1ccc(NCCC(=O)N2CCOCC2)cc1 ZINC000158088693 390553695 /nfs/dbraw/zinc/55/36/95/390553695.db2.gz BUXOLERXPOLYDW-UHFFFAOYSA-N 0 0 259.309 1.219 40 30 CDEBRN COc1cc(C)sc1C(=O)N1CCN(CC#N)CC1 ZINC000073099950 390943993 /nfs/dbraw/zinc/94/39/93/390943993.db2.gz APPUTXWINYFYJK-UHFFFAOYSA-N 0 0 279.365 1.347 40 30 CDEBRN Cn1nncc1CN1CCN([C@@H](C#N)c2ccccc2)CC1 ZINC000155253897 390917986 /nfs/dbraw/zinc/91/79/86/390917986.db2.gz IXWZHMRJFMCYSJ-INIZCTEOSA-N 0 0 296.378 1.198 40 30 CDEBRN CC(C)/C(Cl)=N\OC(=O)NN1CCN(C)CC1 ZINC000097962894 391802935 /nfs/dbraw/zinc/80/29/35/391802935.db2.gz OETTWTBMSDPMNB-UKTHLTGXSA-N 0 0 262.741 1.083 40 30 CDEBRN N#Cc1ncccc1N1CC[C@](O)(C(F)(F)F)C1 ZINC000310892451 149205052 /nfs/dbraw/zinc/20/50/52/149205052.db2.gz YOEJIEVGCRPEND-SNVBAGLBSA-N 0 0 257.215 1.457 40 30 CDEBRN C=CC[C@]1([C@H](C)CCC)C(=O)NC(=S)N(C)C1=O ZINC000005560799 170113641 /nfs/dbraw/zinc/11/36/41/170113641.db2.gz UGYQKRNDEUWFCM-RNCFNFMXSA-N 0 0 268.382 1.858 40 30 CDEBRN C=CCN1C(=O)/C(=C\c2cccc(F)c2)C(=O)NC1=S ZINC000005725783 170133430 /nfs/dbraw/zinc/13/34/30/170133430.db2.gz IOIJJHRYPCZSRI-FLIBITNWSA-N 0 0 290.319 1.638 40 30 CDEBRN NC(N)=NC(=O)COc1ccc(Cl)cc1Cl ZINC000006511387 170208494 /nfs/dbraw/zinc/20/84/94/170208494.db2.gz OXPVOQANXUTUFL-UHFFFAOYSA-N 0 0 262.096 1.172 40 30 CDEBRN CC[C@@]1(C)NC(=O)N(N=Cc2cccc(O)c2)C1=O ZINC000008404251 170335097 /nfs/dbraw/zinc/33/50/97/170335097.db2.gz GDRZGCZWLQLDOO-SJWLEHQBSA-N 0 0 261.281 1.447 40 30 CDEBRN CC(/C=N\NC1=c2ccccc2=NC1=O)=C/c1ccccc1 ZINC000031768909 171646140 /nfs/dbraw/zinc/64/61/40/171646140.db2.gz ZTPSJMXRTKMSCQ-XNCYGOCXSA-N 0 0 289.338 1.634 40 30 CDEBRN COC(=O)N1CC[C@@H](Nc2ccc(Cl)c(C#N)n2)C1 ZINC000078406856 177338831 /nfs/dbraw/zinc/33/88/31/177338831.db2.gz MEEOWTRBXDTHBN-MRVPVSSYSA-N 0 0 280.715 1.859 40 30 CDEBRN Cc1csc(C(=NOC(=O)c2ccco2)C(N)=O)n1 ZINC000341221510 263327558 /nfs/dbraw/zinc/32/75/58/263327558.db2.gz VZMCGFXEOVIGQX-UHFFFAOYSA-N 0 0 279.277 1.091 40 30 CDEBRN COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@@H]2O[C@@]21C ZINC000005810445 277396113 /nfs/dbraw/zinc/39/61/13/277396113.db2.gz OTFLUBRPYSLVCB-KCQAQPDRSA-N 0 0 288.255 1.557 40 30 CDEBRN CC(C)Oc1ccccc1CN=Nc1nncn1N ZINC000005230920 519783816 /nfs/dbraw/zinc/78/38/16/519783816.db2.gz BUNVGQGXZVSSHI-VGOFMYFVSA-N 0 0 260.301 1.225 40 30 CDEBRN CCN(CCC#N)C(=O)COc1cccnc1Cl ZINC000077493921 398230655 /nfs/dbraw/zinc/23/06/55/398230655.db2.gz CCHQQIMNHFDVPY-UHFFFAOYSA-N 0 0 267.716 1.876 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3C[C@H](O)[C@H](O)[C@@]3(C)C[C@H]12 ZINC000036374415 361840011 /nfs/dbraw/zinc/84/00/11/361840011.db2.gz ZFCRHGITKWEXDY-ZVOBHGOBSA-N 0 0 266.337 1.262 40 30 biogenic,in-vitro CDEBRN N#CC1(NC(=O)CNC(=O)OCC(F)(F)F)CCCC1 ZINC000078911577 362118199 /nfs/dbraw/zinc/11/81/99/362118199.db2.gz YJMHTFZZOIQCSP-UHFFFAOYSA-N 0 0 293.245 1.227 40 30 CDEBRN C=CCO/N=C1\CC[C@H](C(=O)OC)C(=O)[C@H]1C(=O)CCC ZINC000102942562 346288134 /nfs/dbraw/zinc/28/81/34/346288134.db2.gz AJEGLIMKSFLHED-IXNFVQOFSA-N 0 0 295.335 1.683 40 30 CDEBRN CCC/C(Cl)=N/OC(=O)NN1CCN(C)CC1 ZINC000102130846 185770668 /nfs/dbraw/zinc/77/06/68/185770668.db2.gz DEJFJMBJSHIMFJ-LCYFTJDESA-N 0 0 262.741 1.227 40 30 CDEBRN C=CCNC(=O)c1cccc(N2C(=O)CCC2=O)c1 ZINC000045479902 348739414 /nfs/dbraw/zinc/73/94/14/348739414.db2.gz RQOXSEBRBYHLDD-UHFFFAOYSA-N 0 0 258.277 1.256 40 30 CDEBRN Cc1nc(C#N)c(C#N)n1Cc1noc(CC(C)C)n1 ZINC000155248053 351363747 /nfs/dbraw/zinc/36/37/47/351363747.db2.gz VYTHUBANUIDNSZ-UHFFFAOYSA-N 0 0 270.296 1.565 40 30 CDEBRN O=C(C#Cc1ccccc1)NCCc1nnc2n1CCCC2 ZINC000134034576 187722043 /nfs/dbraw/zinc/72/20/43/187722043.db2.gz DKGVBNRKWIBCHN-UHFFFAOYSA-N 0 0 294.358 1.325 40 30 CDEBRN CCOC(=O)C=C(C)NNc1ccncc1[N+](=O)[O-] ZINC000016682262 356444529 /nfs/dbraw/zinc/44/45/29/356444529.db2.gz CBNBLEQEYLFABR-JYRVWZFOSA-N 0 0 266.257 1.731 40 30 CDEBRN N#CC(N=Nc1cccc(F)c1)=C(N)N1CCOCC1 ZINC000019818633 356507219 /nfs/dbraw/zinc/50/72/19/356507219.db2.gz NJMIBMOSZMDAHC-VLAVLTJUSA-N 0 0 275.287 1.427 40 30 CDEBRN CCOC(=O)C(N=Nc1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000012412167 356618583 /nfs/dbraw/zinc/61/85/83/356618583.db2.gz MJUWBBVBBZOLSL-KAMYIIQDSA-N 0 0 279.252 1.515 40 30 CDEBRN CCNC(=S)N/N=C\c1ccc2c(c1)OCO2 ZINC000036476342 356874031 /nfs/dbraw/zinc/87/40/31/356874031.db2.gz ZVMPPNWGYTWTBN-MLPAPPSSSA-N 0 0 251.311 1.233 40 30 CDEBRN N=C1NC(=O)/C(=N\Nc2ccc(Br)cc2)S1 ZINC000004293290 283270425 /nfs/dbraw/zinc/27/04/25/283270425.db2.gz OCHFQNIXYMIIBU-RIYZIHGNSA-N 0 0 299.153 1.972 40 30 CDEBRN CN(C)c1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000033322328 359710882 /nfs/dbraw/zinc/71/08/82/359710882.db2.gz CBRUJUDMTVUCSO-QPEQYQDCSA-N 0 0 279.390 1.947 40 30 CDEBRN C[C@@H](NC(=O)c1ccc(C#N)cc1)C(=O)N1CCCCC1 ZINC000047289709 360979091 /nfs/dbraw/zinc/97/90/91/360979091.db2.gz CPVPBPGTPVZWBS-GFCCVEGCSA-N 0 0 285.347 1.689 40 30 CDEBRN CCCS(=O)(=O)N1CCC(C#N)(c2ccccn2)CC1 ZINC000097758578 361077495 /nfs/dbraw/zinc/07/74/95/361077495.db2.gz VRJWGJOXOJZPDK-UHFFFAOYSA-N 0 0 293.392 1.679 40 30 CDEBRN C=CCOC(=O)[C@@H](C)OC(C)O[C@@H](C)C(=O)OCC=C ZINC000017005096 361437785 /nfs/dbraw/zinc/43/77/85/361437785.db2.gz ABBUMVYKBPWITF-FOSCPWQOSA-N 0 0 286.324 1.601 40 30 CDEBRN CCOc1cc(C=NN2C(=O)CSC2=S)ccc1O ZINC000409329081 364035608 /nfs/dbraw/zinc/03/56/08/364035608.db2.gz CPJZZLZDFQWZDU-MLPAPPSSSA-N 0 0 296.373 1.985 40 30 CDEBRN C=CCOC[C@H](O)CN1CCN(c2ccccc2F)CC1 ZINC000023115521 364588641 /nfs/dbraw/zinc/58/86/41/364588641.db2.gz SWOQJDZYUMCWCY-CQSZACIVSA-N 0 0 294.370 1.511 40 30 CDEBRN CC(C)=NN(Cc1ccc(N)cc1)[C@H]1CCS(=O)(=O)C1 ZINC000575420013 364819434 /nfs/dbraw/zinc/81/94/34/364819434.db2.gz DCSZYGHXAMGAPH-AWEZNQCLSA-N 0 0 295.408 1.654 40 30 CDEBRN C#CCOc1ccc(Br)nc1C(=O)OC ZINC000218313894 365462492 /nfs/dbraw/zinc/46/24/92/365462492.db2.gz NABMFOSVFAKQQE-UHFFFAOYSA-N 0 0 270.082 1.643 40 30 CDEBRN COCCn1nc(OCc2cccc(C)c2)c(C#N)c1N ZINC000225838064 189765540 /nfs/dbraw/zinc/76/55/40/189765540.db2.gz HKFAIHIMDHNCSE-UHFFFAOYSA-N 0 0 286.335 1.871 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(O)cc1O ZINC000254384782 370231494 /nfs/dbraw/zinc/23/14/94/370231494.db2.gz GMERWZOSRNGTBE-UHFFFAOYSA-N 0 0 297.270 1.396 40 30 CDEBRN N#Cc1nccnc1NCCCNC(=O)c1cccc(F)c1 ZINC000078882511 374357791 /nfs/dbraw/zinc/35/77/91/374357791.db2.gz GMSVLJKFFLUDIR-UHFFFAOYSA-N 0 0 299.309 1.719 40 30 CDEBRN CCN(CC#N)C(=O)[C@H](NC(=O)c1ccco1)C(C)C ZINC000079297837 374787566 /nfs/dbraw/zinc/78/75/66/374787566.db2.gz SBRLCVBZEIECOQ-GFCCVEGCSA-N 0 0 277.324 1.406 40 30 CDEBRN C=CCNC(=O)[C@]1(C)CCCN(c2ccnc(C)n2)C1 ZINC000257215568 377846957 /nfs/dbraw/zinc/84/69/57/377846957.db2.gz CQRVSQQCPYPXBN-OAHLLOKOSA-N 0 0 274.368 1.694 40 30 CDEBRN Fc1ccccc1C=NNc1ncnc2[nH]cnc21 ZINC000004106449 378159861 /nfs/dbraw/zinc/15/98/61/378159861.db2.gz PMKQGKZFVDTWEJ-BLLMUTORSA-N 0 0 256.244 1.938 40 30 CDEBRN COc1ccc([C@@H]2[C@@H](C#N)[C@H]2S(C)(=O)=O)cc1 ZINC000252516078 256689402 /nfs/dbraw/zinc/68/94/02/256689402.db2.gz PZQIJACFBFWKMR-IJLUTSLNSA-N 0 0 251.307 1.345 40 30 CDEBRN COc1ccc(-c2nnsc2C(=O)OCC#N)cc1 ZINC000223839544 130797318 /nfs/dbraw/zinc/79/73/18/130797318.db2.gz BROFYAQHGXFJCO-UHFFFAOYSA-N 0 0 275.289 1.894 40 30 CDEBRN C#CCOC(=O)c1cc(-n2cnnc2)ccc1N(CC)CC ZINC000226279180 393193353 /nfs/dbraw/zinc/19/33/53/393193353.db2.gz IAVIRIMLYZDHGZ-UHFFFAOYSA-N 0 0 298.346 1.904 40 30 CDEBRN C/C(=N\NC(=S)N1CCC(C)CC1)c1ncccn1 ZINC000005521113 170107461 /nfs/dbraw/zinc/10/74/61/170107461.db2.gz KEQMZUHDOQVGTO-LFIBNONCSA-N 0 0 277.397 1.807 40 30 CDEBRN N/N=C(/SCc1ccc([N+](=O)[O-])cc1)C(N)=S ZINC000005569689 170114735 /nfs/dbraw/zinc/11/47/35/170114735.db2.gz HDTFOKWVKVROJW-FMIVXFBMSA-N 0 0 270.339 1.386 40 30 CDEBRN C=CCOC(=O)N[C@H](CCC(=O)OCC)C(=O)OCC ZINC000005574718 170115374 /nfs/dbraw/zinc/11/53/74/170115374.db2.gz FUGIZZRJQRSOEV-SNVBAGLBSA-N 0 0 287.312 1.174 40 30 CDEBRN CCOC(=O)[C@@H](C#N)C1=CC(=O)C(=O)c2ccc(O)cc21 ZINC000005830572 170144900 /nfs/dbraw/zinc/14/49/00/170144900.db2.gz XAWSQDCNHMEUPJ-LBPRGKRZSA-N 0 0 285.255 1.244 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(NC(=O)OCC)cc1 ZINC000006154570 170179857 /nfs/dbraw/zinc/17/98/57/170179857.db2.gz GEYQKGYKRKDBDY-UHFFFAOYSA-N 0 0 284.337 1.719 40 30 CDEBRN Cc1c(C(=O)OC(C)C)cnc2nc(SCC#N)nn21 ZINC000009926667 170391049 /nfs/dbraw/zinc/39/10/49/170391049.db2.gz NWHGYQMOQCIWFM-UHFFFAOYSA-N 0 0 291.336 1.614 40 30 CDEBRN CCOC(=O)[C@H](C#N)c1ncc(Br)cn1 ZINC000015042922 170655287 /nfs/dbraw/zinc/65/52/87/170655287.db2.gz ZEGHGHAHJGTOPM-SSDOTTSWSA-N 0 0 270.086 1.409 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)C[C@H](C)N2 ZINC000020130457 171019457 /nfs/dbraw/zinc/01/94/57/171019457.db2.gz GBFANKYBZCXYQS-VIFPVBQESA-N 0 0 252.339 1.507 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc2c(c1)C[C@@H](C)N2 ZINC000020130454 171019634 /nfs/dbraw/zinc/01/96/34/171019634.db2.gz GBFANKYBZCXYQS-SECBINFHSA-N 0 0 252.339 1.507 40 30 CDEBRN Cc1cc(=O)[n-]c(NC(=[NH2+])N2C[C@H](C)C[C@@H](C)C2)n1 ZINC000020344131 171153294 /nfs/dbraw/zinc/15/32/94/171153294.db2.gz GNZMVRUSFAZOCX-RKDXNWHRSA-N 0 0 263.345 1.002 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCC(=O)N1Cc1cccs1 ZINC000072239780 176347556 /nfs/dbraw/zinc/34/75/56/176347556.db2.gz RJDINHQJWXYQIA-NSHDSACASA-N 0 0 264.350 1.541 40 30 CDEBRN CC(=O)N1CCC(C(=O)O[C@H]2CCCC[C@H]2C#N)CC1 ZINC000078612084 177359787 /nfs/dbraw/zinc/35/97/87/177359787.db2.gz UQFHFNPMECJBKJ-KBPBESRZSA-N 0 0 278.352 1.870 40 30 CDEBRN Cc1nc(Cc2noc(-c3cccc(C#N)c3)n2)no1 ZINC000078774033 177385092 /nfs/dbraw/zinc/38/50/92/177385092.db2.gz NOCRCMMXYPGRCQ-UHFFFAOYSA-N 0 0 267.248 1.891 40 30 CDEBRN CC(C)(C(=O)N1CCN(CC#N)CC1)c1cccc(F)c1 ZINC000073099504 260165432 /nfs/dbraw/zinc/16/54/32/260165432.db2.gz LLMCBDPOVKPJED-UHFFFAOYSA-N 0 0 289.354 1.771 40 30 CDEBRN CC(=O)NC1=C(N2CC[C@H]2C)C(=O)c2ccccc2C1=O ZINC000005699306 275778818 /nfs/dbraw/zinc/77/88/18/275778818.db2.gz KWYZWCDHUVAMQJ-SECBINFHSA-N 0 0 284.315 1.508 40 30 CDEBRN COc1cc2oc(=O)ccc2cc1[C@@H]1OC(=O)[C@]2(C)O[C@H]12 ZINC000000898305 277396172 /nfs/dbraw/zinc/39/61/72/277396172.db2.gz VIORQNDMAWQQCV-GZBFAFLISA-N 0 0 288.255 1.557 40 30 CDEBRN CC(C)(C)OC(=O)N1CCN(c2ncc(C#N)cn2)CC1 ZINC000202259575 1159593014 /nfs/dbraw/zinc/59/30/14/1159593014.db2.gz RQLQHVJKRYYDJZ-UHFFFAOYSA-N 0 0 289.339 1.405 40 30 CDEBRN C#CCNC(=O)[C@H]1CCCN(c2cc(C)nc(C)n2)C1 ZINC000072389402 517304701 /nfs/dbraw/zinc/30/47/01/517304701.db2.gz XAULKZAPESDYHH-ZDUSSCGKSA-N 0 0 272.352 1.059 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccco1 ZINC000408732171 526396150 /nfs/dbraw/zinc/39/61/50/526396150.db2.gz SXWLEXRYYWHUMF-SNVBAGLBSA-N 0 0 251.311 1.248 40 30 CDEBRN CCOC(=O)C(N=Nc1ccc(C#N)cc1)C(=O)OCC ZINC000005795750 1164585531 /nfs/dbraw/zinc/58/55/31/1164585531.db2.gz HGWPAFDXIKLUPP-UHFFFAOYSA-N 0 0 289.291 1.452 40 30 CDEBRN CCOC(=O)C(=NNc1ccc(C)cc1)C(=O)C#N ZINC001554503624 964981399 /nfs/dbraw/zinc/98/13/99/964981399.db2.gz TWPZMRJMODFGFU-FOWTUZBSSA-N 0 0 259.265 1.419 40 30 CDEBRN N#CCN1CCC[C@]2(C[C@@H](Oc3cccnc3)CO2)C1 ZINC000096073646 185088726 /nfs/dbraw/zinc/08/87/26/185088726.db2.gz FWDOELACOYYOFV-CABCVRRESA-N 0 0 273.336 1.607 40 30 CDEBRN C=CCOC[C@H]1C[C@@H]2OCCN(C(=O)c3ccc[nH]3)[C@H]2C1 ZINC000096082763 185093072 /nfs/dbraw/zinc/09/30/72/185093072.db2.gz MOIJDMPRFAMNAO-SNPRPXQTSA-N 0 0 290.363 1.837 40 30 CDEBRN Cc1nc2nn(C)cc2c(=O)n1/N=C/c1ccccc1 ZINC000001633062 363031972 /nfs/dbraw/zinc/03/19/72/363031972.db2.gz BSJWZIDTGSKZCY-OVCLIPMQSA-N 0 0 267.292 1.321 40 30 CDEBRN C#CC[C@H](OC(=O)c1cc(C(N)=O)cn1C)C(C)(C)C ZINC000156297866 351469500 /nfs/dbraw/zinc/46/95/00/351469500.db2.gz HTMJXRUQAORLPP-LBPRGKRZSA-N 0 0 276.336 1.719 40 30 CDEBRN C=C(C)CNC(=O)NCCCN1CCCCCC1=O ZINC000156814514 351572230 /nfs/dbraw/zinc/57/22/30/351572230.db2.gz GFEHZBAEZLPGGO-UHFFFAOYSA-N 0 0 267.373 1.654 40 30 CDEBRN Cc1sc(NC(=O)Cn2cnc(C#N)n2)c(C)c1C ZINC000134011868 187721209 /nfs/dbraw/zinc/72/12/09/187721209.db2.gz PIASLBHURDDORL-UHFFFAOYSA-N 0 0 275.337 1.775 40 30 CDEBRN CCOC1=C(NC(C)=O)C(=O)c2ccccc2C1=O ZINC000001710912 355948695 /nfs/dbraw/zinc/94/86/95/355948695.db2.gz FQSLRMIFTXKZLB-UHFFFAOYSA-N 0 0 259.261 1.450 40 30 CDEBRN CC(=CC(=O)Nc1ccc(C)cc1C)N=NC(N)N ZINC000017211489 356456783 /nfs/dbraw/zinc/45/67/83/356456783.db2.gz GEVFDYOKUQZCAJ-YVLHZVERSA-N 0 0 261.329 1.491 40 30 CDEBRN CC1=NN(C(N)=N[N+](=O)[O-])C(=O)C1=CC=Cc1ccccc1 ZINC000016160621 356433393 /nfs/dbraw/zinc/43/33/93/356433393.db2.gz YJBXPIGYESMBCD-VQDMZCOGSA-N 0 0 299.290 1.351 40 30 CDEBRN COCC(COC)OS(=O)(=O)c1ccc(C)cc1 ZINC000026898109 356700956 /nfs/dbraw/zinc/70/09/56/356700956.db2.gz GONXBTYTMQIMRN-UHFFFAOYSA-N 0 0 274.338 1.362 40 30 CDEBRN CC1(C)CC(=O)C(=C2N[C@@H]3CCCC[C@@H]3N2)C(=O)C1 ZINC000016990345 357582886 /nfs/dbraw/zinc/58/28/86/357582886.db2.gz UTBXIMJXTRQLSU-AOOOYVTPSA-N 0 0 262.353 1.660 40 30 CDEBRN NC(=O)C(=O)C1=C(O)C2=C(CC1)Nc1ccccc1S2 ZINC000102954753 283279770 /nfs/dbraw/zinc/27/97/70/283279770.db2.gz FLTYAVOZCDPFHA-SSDOTTSWSA-N 0 0 288.328 1.449 40 30 CDEBRN COC[C@H]1CCOC12CN(C(=O)c1cccc(C#N)c1)C2 ZINC000306125873 374111577 /nfs/dbraw/zinc/11/15/77/374111577.db2.gz DEKIWNAKMFZMCY-CQSZACIVSA-N 0 0 286.331 1.436 40 30 CDEBRN N#Cc1c(-c2ccccc2)nn2c1[nH]c(N)cc2=O ZINC000104848445 374371582 /nfs/dbraw/zinc/37/15/82/374371582.db2.gz MLPJMFZRDFJQHB-UHFFFAOYSA-N 0 0 251.249 1.143 40 30 CDEBRN C#CCN1CCN(C(=O)CCn2cnc3ccccc32)CC1 ZINC000079050277 374764319 /nfs/dbraw/zinc/76/43/19/374764319.db2.gz SJDKXHIIBKUWOY-UHFFFAOYSA-N 0 0 296.374 1.204 40 30 CDEBRN Cc1cccc(Cc2c(N)cc(C#N)n2CC(N)=O)c1 ZINC000225857388 375219261 /nfs/dbraw/zinc/21/92/61/375219261.db2.gz SINSVGHTGQDFLN-UHFFFAOYSA-N 0 0 268.320 1.327 40 30 CDEBRN CC(C)(C)OC(=O)N1CC=C(CCC(=O)NO)C1 ZINC000257279898 190025511 /nfs/dbraw/zinc/02/55/11/190025511.db2.gz OIPJIRPHORPFFY-UHFFFAOYSA-N 0 0 256.302 1.449 40 30 CDEBRN C=CCN1CCC2(CCN(c3ncc(F)cn3)CC2)C1=O ZINC000096157786 378368021 /nfs/dbraw/zinc/36/80/21/378368021.db2.gz WEWWVANOGSMKGN-UHFFFAOYSA-N 0 0 290.342 1.621 40 30 CDEBRN O=C1[C@@H]2CC/C(=N\O)C[C@H]2C(=O)N1C1CCCCC1 ZINC000108233241 296417639 /nfs/dbraw/zinc/41/76/39/296417639.db2.gz BCRFUBDKKLLIST-ZOPJJOQRSA-N 0 0 264.325 1.934 40 30 CDEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N ZINC000001643355 390140185 /nfs/dbraw/zinc/14/01/85/390140185.db2.gz CZWGRXDLUZLXSX-DOMZBBRYSA-N 0 0 265.272 1.890 40 30 CDEBRN C=CCNC(=O)[C@H]1C(=O)N[C@@]2(C)C[C@@H]1c1ccccc1O2 ZINC000001756625 390964978 /nfs/dbraw/zinc/96/49/78/390964978.db2.gz CUQUFBCHZVNRDZ-PVXIVEMSSA-N 0 0 286.331 1.317 40 30 CDEBRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 ZINC000218245518 130767455 /nfs/dbraw/zinc/76/74/55/130767455.db2.gz YIQGUVSTHMTJAK-FRRDWIJNSA-N 0 0 263.318 1.214 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218343485 130768495 /nfs/dbraw/zinc/76/84/95/130768495.db2.gz CMEVSIBETVSERF-QWRGUYRKSA-N 0 0 264.281 1.370 40 30 CDEBRN C=CCOC(=O)Nn1nnc2cc(OCC)ccc2c1=O ZINC000255190404 131144566 /nfs/dbraw/zinc/14/45/66/131144566.db2.gz XBVCFEJXTICLDA-UHFFFAOYSA-N 0 0 290.279 1.056 40 30 CDEBRN CCCS(=O)(=O)CC(=O)N(CCC#N)c1ccccc1 ZINC000078999905 393119983 /nfs/dbraw/zinc/11/99/83/393119983.db2.gz HZPNHJMUGZGDNI-UHFFFAOYSA-N 0 0 294.376 1.758 40 30 CDEBRN COc1ccc([C@@H]2[C@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225635665 393197489 /nfs/dbraw/zinc/19/74/89/393197489.db2.gz XPGLMNNWRCMFMV-QJPTWQEYSA-N 0 0 254.307 1.021 40 30 CDEBRN NC(=O)COc1ccc(C=NNc2ccccc2)cc1 ZINC000006282395 170188252 /nfs/dbraw/zinc/18/82/52/170188252.db2.gz UOMOPKPGZHENTI-LICLKQGHSA-N 0 0 269.304 1.997 40 30 CDEBRN O=C(N/C=N\c1cccnc1)[C@@H]1COc2ccccc2O1 ZINC000006816642 170245976 /nfs/dbraw/zinc/24/59/76/170245976.db2.gz MGSSUFYEWTYDCT-AWEZNQCLSA-N 0 0 283.287 1.698 40 30 CDEBRN CCCCNC(=S)N/N=C/c1c(O)c(C)ncc1CO ZINC000007012653 170262416 /nfs/dbraw/zinc/26/24/16/170262416.db2.gz JFXOQBXACISUCD-FRKPEAEDSA-N 0 0 296.396 1.186 40 30 CDEBRN O=c1[nH]nc(Cc2ccccc2)n1N=Cc1cccnc1 ZINC000017260344 170731315 /nfs/dbraw/zinc/73/13/15/170731315.db2.gz RJBSVGKAVREQEO-BOPFTXTBSA-N 0 0 279.303 1.439 40 30 CDEBRN NC(=S)N/N=C\c1ccccc1Br ZINC000020164025 171041055 /nfs/dbraw/zinc/04/10/55/171041055.db2.gz IWCKHKPTELYTJL-WZUFQYTHSA-N 0 0 258.144 1.616 40 30 CDEBRN C=CCNC(=O)c1cn(C)c2ccc(F)cc2c1=O ZINC000022236139 171380763 /nfs/dbraw/zinc/38/07/63/171380763.db2.gz ZAFDJHRMIHRZMC-UHFFFAOYSA-N 0 0 260.268 1.593 40 30 CDEBRN COCCCn1ccc(Nc2nccnc2C#N)n1 ZINC000078334486 177333727 /nfs/dbraw/zinc/33/37/27/177333727.db2.gz PMUCSDHTLRFXJY-UHFFFAOYSA-N 0 0 258.285 1.325 40 30 CDEBRN C=CCNC(=O)Cn1nc(-c2ccccc2OC)ccc1=O ZINC000004968144 261063773 /nfs/dbraw/zinc/06/37/73/261063773.db2.gz GXFXSBZQQCRUEI-UHFFFAOYSA-N 0 0 299.330 1.221 40 30 CDEBRN Cc1cc(/C=N/NC(N)=S)c(C)n1C[C@@H]1CCCO1 ZINC000409196380 261147867 /nfs/dbraw/zinc/14/78/67/261147867.db2.gz ULVVVDAHZCVKCG-QNKXHIPISA-N 0 0 280.397 1.451 40 30 CDEBRN C=C1C[C@@H](S(=O)(=O)CC)C[C@@]1(C#N)C(=O)OCC ZINC000096532253 265372082 /nfs/dbraw/zinc/37/20/82/265372082.db2.gz BJYNFUDIBWFNHS-PWSUYJOCSA-N 0 0 271.338 1.213 40 30 CDEBRN Cc1oc(NC(=O)CN2CCO[C@H](C)C2)c(C#N)c1C ZINC000045727560 294037357 /nfs/dbraw/zinc/03/73/57/294037357.db2.gz VVEZFHLORNWQEM-SECBINFHSA-N 0 0 277.324 1.427 40 30 CDEBRN N#C[C@H]1CCC2(CN1Cc1ccccc1)OCCO2 ZINC000033359471 303167169 /nfs/dbraw/zinc/16/71/69/303167169.db2.gz GSRMGPHDKVTGIE-CQSZACIVSA-N 0 0 258.321 1.918 40 30 CDEBRN Cc1nccc(NC(=O)N[C@@H]2CCc3c[nH]nc3C2)n1 ZINC000330147304 362162282 /nfs/dbraw/zinc/16/22/82/362162282.db2.gz INIPIOGDNFZEOW-SNVBAGLBSA-N 0 0 272.312 1.392 40 30 CDEBRN CCCNc1nn(-c2ccccc2OC)nc1C#N ZINC000256048837 350908819 /nfs/dbraw/zinc/90/88/19/350908819.db2.gz WNOINTJZTQELJS-UHFFFAOYSA-N 0 0 257.297 1.969 40 30 CDEBRN CO[C@H]1CC[C@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000001768262 355951412 /nfs/dbraw/zinc/95/14/12/355951412.db2.gz RDPXBOVKKSDRCJ-MNOVXSKESA-N 0 0 256.265 1.068 40 30 CDEBRN CC(C)=NN/C=N/S(=O)(=O)c1ccc(C)cc1 ZINC000017131198 356454609 /nfs/dbraw/zinc/45/46/09/356454609.db2.gz XYAWPNNRKSLQDP-UHFFFAOYSA-N 0 0 253.327 1.697 40 30 CDEBRN CCOc1nc(OCC#N)nc(N2CCCCC2)n1 ZINC000005673862 358723191 /nfs/dbraw/zinc/72/31/91/358723191.db2.gz FWGRRRHRYCBHJN-UHFFFAOYSA-N 0 0 263.301 1.163 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@H](O)CC[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000013321124 361320524 /nfs/dbraw/zinc/32/05/24/361320524.db2.gz PHYFACKULSRHQU-SYPGZIFDSA-N 0 0 266.337 1.406 40 30 CDEBRN C=CC1C(C(=O)OCC)=CNC=C1C(=O)OCC ZINC000033551644 364972840 /nfs/dbraw/zinc/97/28/40/364972840.db2.gz YWSGHLNVMBYKAU-UHFFFAOYSA-N 0 0 251.282 1.286 40 30 CDEBRN Cc1ccc(S(=O)(=O)[C@H]2C[C@@]2(C#N)CO)cc1 ZINC000217985150 367259517 /nfs/dbraw/zinc/25/95/17/367259517.db2.gz AWFQMBMWJGCKIG-NWDGAFQWSA-N 0 0 251.307 1.043 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1cccc(F)c1 ZINC000218584691 373047925 /nfs/dbraw/zinc/04/79/25/373047925.db2.gz QUFHTXMXTIAHLC-SRVKXCTJSA-N 0 0 253.298 1.866 40 30 CDEBRN CC(C)[C@H]1COC[C@@](C#N)(CO)N1Cc1ccccc1 ZINC000306145311 374971859 /nfs/dbraw/zinc/97/18/59/374971859.db2.gz BDFLZZQXJSNCJE-HZPDHXFCSA-N 0 0 274.364 1.798 40 30 CDEBRN CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccc(C#N)c1 ZINC000096186207 375061032 /nfs/dbraw/zinc/06/10/32/375061032.db2.gz KKTGGABYRQDHMP-HUUCEWRRSA-N 0 0 297.358 1.784 40 30 CDEBRN O=C1O[C@H](C2=CC(=O)C=CC2=O)C(Cl)=C1Cl ZINC000001591389 296411292 /nfs/dbraw/zinc/41/12/92/296411292.db2.gz ZAMJDVBIKOGHKO-SECBINFHSA-N 0 0 259.044 1.235 40 30 CDEBRN COc1ccc2cc3c(nc2c1N)C(=O)C(OC)=CC3=O ZINC000001576069 390139135 /nfs/dbraw/zinc/13/91/35/390139135.db2.gz YMQSAIPYFYWGMV-UHFFFAOYSA-N 0 0 284.271 1.735 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@H]3[C@H](C)C[C@H](O)[C@@H]12 ZINC000035455159 390175126 /nfs/dbraw/zinc/17/51/26/390175126.db2.gz VNVJJYZZBJKJFF-UOLHBNEGSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(N)C#N ZINC000242437326 390474839 /nfs/dbraw/zinc/47/48/39/390474839.db2.gz BZERMNYEBIPVMC-GMTAPVOTSA-N 0 0 270.741 1.071 40 30 CDEBRN C[C@@H](Cc1ccncc1)NC(=O)N1CCOCC(F)(F)C1 ZINC000329610546 391031594 /nfs/dbraw/zinc/03/15/94/391031594.db2.gz DAWCZEGQADMPBM-NSHDSACASA-N 0 0 299.321 1.894 40 30 CDEBRN Cc1[nH]nc(C(C)C)c1C(=O)NC[C@@]1(O)CCOC1 ZINC000330559897 391441740 /nfs/dbraw/zinc/44/17/40/391441740.db2.gz YHBKPMDMTLBVTD-ZDUSSCGKSA-N 0 0 267.329 1.298 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218412420 130768217 /nfs/dbraw/zinc/76/82/17/130768217.db2.gz RMWHGAKCUVVXSA-WOPDTQHZSA-N 0 0 284.768 1.462 40 30 CDEBRN O=C(c1ccco1)C1=C(O)C(=O)N[C@H]1c1cccc(O)c1 ZINC000004901730 170038316 /nfs/dbraw/zinc/03/83/16/170038316.db2.gz KXMHLAZHESWIHG-LBPRGKRZSA-N 0 0 285.255 1.851 40 30 CDEBRN CC(=O)n1c(COS(C)(=O)=O)nc2ccccc21 ZINC000006467617 170203248 /nfs/dbraw/zinc/20/32/48/170203248.db2.gz QBLZURCAHPNDJE-UHFFFAOYSA-N 0 0 268.294 1.173 40 30 in-vitro CDEBRN CN=C(NC#N)SCCCn1c2ccccc2[nH]c1=O ZINC000006691756 170226402 /nfs/dbraw/zinc/22/64/02/170226402.db2.gz MGOROVPWQLQYPO-UHFFFAOYSA-N 0 0 289.364 1.509 40 30 CDEBRN CCC1N=NC(=S)N1N=Cc1ccc(O)c(O)c1 ZINC000008182989 170323269 /nfs/dbraw/zinc/32/32/69/170323269.db2.gz SWXRUCOPBWLENQ-WUXMJOGZSA-N 0 0 264.310 1.423 40 30 CDEBRN COC(=O)[C@@]12CC[C@@](C)(c3nc(C#N)c(C#N)nc31)C2(C)C ZINC000039846429 174174545 /nfs/dbraw/zinc/17/45/45/174174545.db2.gz HBNHIPYHJAGRQI-JKSUJKDBSA-N 0 0 296.330 1.722 40 30 CDEBRN C=CCn1nc(C)c(CCC(=O)NCCCOC)c1C ZINC000072242974 176349725 /nfs/dbraw/zinc/34/97/25/176349725.db2.gz YCYKRPACMCGBLJ-UHFFFAOYSA-N 0 0 279.384 1.771 40 30 CDEBRN CCOC(=O)Cn1cc(Br)cc1C#N ZINC000078405578 177338569 /nfs/dbraw/zinc/33/85/69/177338569.db2.gz JRWVJCCMLZYHNS-UHFFFAOYSA-N 0 0 257.087 1.685 40 30 CDEBRN Cn1cc(C(=O)Nc2ccc(C#N)cc2)ccc1=O ZINC000040117611 260135981 /nfs/dbraw/zinc/13/59/81/260135981.db2.gz OEQQFMOAMUILKS-UHFFFAOYSA-N 0 0 253.261 1.509 40 30 CDEBRN C=C(C)[C@H]1CC=C(C(=O)ON2C(=O)CCC2=O)CC1 ZINC000329788039 276873148 /nfs/dbraw/zinc/87/31/48/276873148.db2.gz CURAGQBIFSWSNR-JTQLQIEISA-N 0 0 263.293 1.896 40 30 CDEBRN C[C@H]1O[C@@H](C)C2=C(C(=O)c3ccccc3C2=O)[C@@H]1O ZINC000005664631 280071319 /nfs/dbraw/zinc/07/13/19/280071319.db2.gz HKZOWIWONQIFID-HHURGBBESA-N 0 0 258.273 1.530 40 30 CDEBRN COC(=O)C(=CO)c1ccccc1Br ZINC000059182898 333208040 /nfs/dbraw/zinc/20/80/40/333208040.db2.gz JNOIAVAGOKEKKQ-QMMMGPOBSA-N 0 0 257.083 1.905 40 30 CDEBRN COc1ccc([C@@H]2NC(=S)N(N)C(C)=C2C(C)=O)cc1 ZINC000006202363 482651549 /nfs/dbraw/zinc/65/15/49/482651549.db2.gz BKVOGRNDWYOVCK-ZDUSSCGKSA-N 0 0 291.376 1.663 40 30 CDEBRN C=CCn1nnc(NC(=O)c2ccccc2[N+](=O)[O-])n1 ZINC000010010759 527390269 /nfs/dbraw/zinc/39/02/69/527390269.db2.gz YQLNFUISUXYGQK-UHFFFAOYSA-N 0 0 274.240 1.020 40 30 CDEBRN Cc1cc(C)n(-c2nncn2/N=C\c2ccco2)n1 ZINC000033707230 1165729442 /nfs/dbraw/zinc/72/94/42/1165729442.db2.gz SPQFJWUSAXBSHJ-AUWJEWJLSA-N 0 0 256.269 1.556 40 30 CDEBRN CCOC(=O)C(N=Nc1ccccc1F)C(=O)OCC ZINC000103550926 1174681909 /nfs/dbraw/zinc/68/19/09/1174681909.db2.gz PZZKKNVAYBUXFI-UHFFFAOYSA-N 0 0 282.271 1.720 40 30 CDEBRN COc1ccc(CN=Nc2ncnn2CCCO)cc1 ZINC000227149989 1178089032 /nfs/dbraw/zinc/08/90/32/1178089032.db2.gz YLKWIRCQKYBHQT-DHDCSXOGSA-N 0 0 275.312 1.115 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)CO ZINC000218338539 365747525 /nfs/dbraw/zinc/74/75/25/365747525.db2.gz UJLSAFIAEVIAHP-TUAOUCFPSA-N 0 0 285.752 1.353 40 30 CDEBRN Cc1cc(CN2CCN(c3ccc(C#N)cn3)CC2)on1 ZINC000054369405 347821511 /nfs/dbraw/zinc/82/15/11/347821511.db2.gz JAWVXVWWRBJKHR-UHFFFAOYSA-N 0 0 283.335 1.572 40 30 CDEBRN Nc1nonc1/N=C/c1cc(Br)ccc1O ZINC000000297781 355902474 /nfs/dbraw/zinc/90/24/74/355902474.db2.gz AZMWWMBJWDPIGM-UUILKARUSA-N 0 0 283.085 1.871 40 30 CDEBRN O=[N+]([O-])c1cccc(/C=N/NC2=CS(=O)(=O)C=C2)c1 ZINC000001592645 355941335 /nfs/dbraw/zinc/94/13/35/355941335.db2.gz DJZCHZJSHDBQGI-KPKJPENVSA-N 0 0 279.277 1.302 40 30 in-vitro CDEBRN CCOC(=O)[C@]1(C#N)Cc2ccccc2CN1C(C)=O ZINC000004748184 356041900 /nfs/dbraw/zinc/04/19/00/356041900.db2.gz JVTLOIPMODEIGL-OAHLLOKOSA-N 0 0 272.304 1.417 40 30 CDEBRN N#Cc1c(CN2CCOCC2)c(C=O)n2ccccc12 ZINC000048229476 356467560 /nfs/dbraw/zinc/46/75/60/356467560.db2.gz KCMWPWLRGJNRRP-UHFFFAOYSA-N 0 0 269.304 1.456 40 30 CDEBRN NC(=N[N+](=O)[O-])NN=Cc1ccc(Br)cc1 ZINC000031947647 356772565 /nfs/dbraw/zinc/77/25/65/356772565.db2.gz YIPIPMRBZHDVDN-WZUFQYTHSA-N 0 0 286.089 1.089 40 30 CDEBRN Cc1cccnc1NC(=N)Nc1ncccc1[N+](=O)[O-] ZINC000225242154 359564883 /nfs/dbraw/zinc/56/48/83/359564883.db2.gz RVTCASAEAZSPQQ-UHFFFAOYSA-N 0 0 272.268 1.752 40 30 CDEBRN CCCOc1ccc(/C=N/N(CCC#N)C(=N)N)cc1 ZINC000026953002 360009710 /nfs/dbraw/zinc/00/97/10/360009710.db2.gz PRGGJDXCSFLOHY-WOJGMQOQSA-N 0 0 273.340 1.918 40 30 CDEBRN N#Cc1c[nH]nc1NCc1cnc([C@@H]2CCCO2)s1 ZINC000330135078 202626064 /nfs/dbraw/zinc/62/60/64/202626064.db2.gz SLBLTNFTSVCROE-JTQLQIEISA-N 0 0 275.337 1.623 40 30 CDEBRN CC(=O)Oc1ccc(NC(=O)C(F)(F)F)cc1C#N ZINC000225782888 189764096 /nfs/dbraw/zinc/76/40/96/189764096.db2.gz OBGLZRAVOPJBPD-UHFFFAOYSA-N 0 0 272.182 1.984 40 30 CDEBRN C=CCN(Cc1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000072970237 374071585 /nfs/dbraw/zinc/07/15/85/374071585.db2.gz NZWNYHNIFHIDMY-AWEZNQCLSA-N 0 0 265.378 1.862 40 30 CDEBRN C=C(C)COCCNC(=O)N1CCC[C@@H]1[C@@H]1CCCO1 ZINC000225459882 374438744 /nfs/dbraw/zinc/43/87/44/374438744.db2.gz ZJRXSPCMXPDFBR-KGLIPLIRSA-N 0 0 282.384 1.932 40 30 CDEBRN C=CCNC(=O)[C@@H](C)Oc1nn(C)c2ccccc12 ZINC000227154074 375454120 /nfs/dbraw/zinc/45/41/20/375454120.db2.gz PNGNAOPBJTUCIS-SNVBAGLBSA-N 0 0 259.309 1.643 40 30 CDEBRN O=C1CS/C(=N\N2CCOCC2)N1Cc1ccccc1 ZINC000004866210 284831213 /nfs/dbraw/zinc/83/12/13/284831213.db2.gz NZHZJWJTTSZAHN-PFONDFGASA-N 0 0 291.376 1.365 40 30 CDEBRN O=c1[nH]cnc2nc(NN=Cc3ccc(Cl)cc3)[nH]c21 ZINC000016401319 285201474 /nfs/dbraw/zinc/20/14/74/285201474.db2.gz GUIBBOMKKOOYSI-FZSIALSZSA-N 0 0 288.698 1.746 40 30 CDEBRN C=CCO[C@H]1CN(c2ncccn2)[C@@H]2CCCO[C@@H]21 ZINC000096187037 256805535 /nfs/dbraw/zinc/80/55/35/256805535.db2.gz KMBCGGRNDKRVLU-AGIUHOORSA-N 0 0 261.325 1.415 40 30 CDEBRN COc1ccc([N+](=O)[O-])cc1/C=C1\C(=O)ON=C1C ZINC000096193630 256817769 /nfs/dbraw/zinc/81/77/69/256817769.db2.gz RRFQRRAYDWZCMB-POHAHGRESA-N 0 0 262.221 1.920 40 30 CDEBRN COC(=O)[C@H]1C[C@H]1C(=O)N[C@@]1(C#N)CCC[C@H](C)C1 ZINC000096408481 391188590 /nfs/dbraw/zinc/18/85/90/391188590.db2.gz ZPOVTACKNBFZPJ-MIJXAVMKSA-N 0 0 264.325 1.384 40 30 CDEBRN C=CCOC(=O)/C=C(/CC(=O)OCC=C)C(=O)OCC=C ZINC000005193628 391507950 /nfs/dbraw/zinc/50/79/50/391507950.db2.gz NZHHDFRSEQSGLN-BENRWUELSA-N 0 0 294.303 1.491 40 30 CDEBRN CN1CCN(c2nc3ccccc3nc2C#N)CC1 ZINC000026664353 391537442 /nfs/dbraw/zinc/53/74/42/391537442.db2.gz JFHLOMBLMXUBJF-UHFFFAOYSA-N 0 0 253.309 1.253 40 30 CDEBRN COC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(C)cc1 ZINC000242554650 391784696 /nfs/dbraw/zinc/78/46/96/391784696.db2.gz MRLMQYZJTOXQPH-MGPQQGTHSA-N 0 0 279.361 1.662 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(N)C#N)cc1 ZINC000252516235 392798252 /nfs/dbraw/zinc/79/82/52/392798252.db2.gz QQFSZSFNKUUEIF-MCIONIFRSA-N 0 0 278.377 1.371 40 30 CDEBRN C=CCOC(=O)c1cc(-n2cnnc2)ccc1N(C)C ZINC000226279198 393193275 /nfs/dbraw/zinc/19/32/75/393193275.db2.gz RLBIIVQCWIVNOO-UHFFFAOYSA-N 0 0 272.308 1.676 40 30 CDEBRN COC1(OC)N=C(N)[C@@]2(C#N)[C@H](c3ccc(C)cc3)[C@]21C#N ZINC000057567601 292127649 /nfs/dbraw/zinc/12/76/49/292127649.db2.gz JNHCIKVGMVQAGZ-NWANDNLSSA-N 0 0 296.330 1.430 40 30 CDEBRN COCOCC[C@H]1C=CC[C@H]2C(=O)C=C(OC)[C@H](O)[C@@]21C ZINC000005495797 170104427 /nfs/dbraw/zinc/10/44/27/170104427.db2.gz XIZBYVIGQWQCLR-GUYJKWIASA-N 0 0 296.363 1.670 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@@]1(O)CO ZINC000031155843 171631674 /nfs/dbraw/zinc/63/16/74/171631674.db2.gz YMOQABSTCGJNMC-QHSBEEBCSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN C=CCn1c(CCN2CCOCC2)n[nH]c1=S ZINC000039217174 174166148 /nfs/dbraw/zinc/16/61/48/174166148.db2.gz GVKMCDGJBOZBEA-UHFFFAOYSA-N 0 0 254.359 1.001 40 30 CDEBRN CCN(CC)C(=O)CNc1ccc(Cl)c(C#N)n1 ZINC000067369728 175773861 /nfs/dbraw/zinc/77/38/61/175773861.db2.gz KAAHTTSLRHEXCA-UHFFFAOYSA-N 0 0 266.732 1.887 40 30 CDEBRN C=CCN(CC=C)S(=O)(=O)c1cnn(C(C)C)c1 ZINC000072239294 176347600 /nfs/dbraw/zinc/34/76/00/176347600.db2.gz WMSCHHQOXHCFCZ-UHFFFAOYSA-N 0 0 269.370 1.827 40 30 CDEBRN N#Cc1ccc(N)cc1S(=O)(=O)N1CCCCC1 ZINC000223702604 294920210 /nfs/dbraw/zinc/92/02/10/294920210.db2.gz MIQKATDMGLMBEE-UHFFFAOYSA-N 0 0 265.338 1.315 40 30 CDEBRN CC[C@@H](C#N)C(=O)N[C@@H](C(=O)OC)c1ccccc1 ZINC000050512633 521802369 /nfs/dbraw/zinc/80/23/69/521802369.db2.gz PMWZUKNDQCFLLZ-CMPLNLGQSA-N 0 0 260.293 1.567 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc3c(c2)OCCO3)C1=O ZINC000409132351 526405116 /nfs/dbraw/zinc/40/51/16/526405116.db2.gz XLNPLAUOJTXILW-DHZHZOJOSA-N 0 0 286.287 1.537 40 30 CDEBRN C=CCNC(=O)CSc1nnc(-c2ccco2)n1C ZINC000004161934 526578306 /nfs/dbraw/zinc/57/83/06/526578306.db2.gz NFVRKCANKBHPFO-UHFFFAOYSA-N 0 0 278.337 1.469 40 30 CDEBRN CC1=C(C)CN(C(=O)NCc2ccnc(N(C)C)n2)CC1 ZINC000330280960 528084364 /nfs/dbraw/zinc/08/43/64/528084364.db2.gz TYMSJZVWMJJHSL-UHFFFAOYSA-N 0 0 289.383 1.999 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 ZINC000096041506 185069855 /nfs/dbraw/zinc/06/98/55/185069855.db2.gz YXNJZOJFTPYZQY-RRFJBIMHSA-N 0 0 277.368 1.355 40 30 CDEBRN C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2C(=O)c1ccoc1C ZINC000096056521 185077911 /nfs/dbraw/zinc/07/79/11/185077911.db2.gz MTLXFVBVTHPZTH-KBPBESRZSA-N 0 0 288.347 1.980 40 30 CDEBRN COC(=O)[C@H](c1cccc(C#N)c1)N1CC[C@H](CCO)C1 ZINC000083211756 178357053 /nfs/dbraw/zinc/35/70/53/178357053.db2.gz IAPGGSWZQLEHQH-DOMZBBRYSA-N 0 0 288.347 1.477 40 30 CDEBRN C=CC[C@@]1(C#N)CN(C(=O)c2ccccc2)CC1=O ZINC000255188628 345257267 /nfs/dbraw/zinc/25/72/67/345257267.db2.gz KOEMIZOQFXZVCO-OAHLLOKOSA-N 0 0 254.289 1.798 40 30 CDEBRN N=c1sccn1CC(=O)c1ccc2c(c1)OCCO2 ZINC000001814751 362604911 /nfs/dbraw/zinc/60/49/11/362604911.db2.gz BIZHCCKIHNCYJN-UHFFFAOYSA-O 0 0 277.325 1.272 40 30 CDEBRN CCn1cc([C@H]2CN(c3cc(C#N)ccn3)CCO2)cn1 ZINC000225473805 136584902 /nfs/dbraw/zinc/58/49/02/136584902.db2.gz FBVJIWLXDRUORD-CQSZACIVSA-N 0 0 283.335 1.748 40 30 CDEBRN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cccc2[nH]ccc21 ZINC000132111206 187609031 /nfs/dbraw/zinc/60/90/31/187609031.db2.gz JKZHGFDXHIKXSG-SNVBAGLBSA-N 0 0 284.319 1.867 40 30 CDEBRN CCO[C@H]1CC[C@@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000001568684 355939950 /nfs/dbraw/zinc/93/99/50/355939950.db2.gz UFCOYCYLNQWKCJ-RYUDHWBXSA-N 0 0 270.292 1.458 40 30 CDEBRN CCCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])c(C)c1 ZINC000000559782 355916172 /nfs/dbraw/zinc/91/61/72/355916172.db2.gz RYQYZUJGDAEAEG-UHFFFAOYSA-N 0 0 290.283 1.936 40 30 CDEBRN COc1ccc([C@@H]2NC(=O)N(N)C(C)=C2C(C)=O)cc1 ZINC000408731569 356135983 /nfs/dbraw/zinc/13/59/83/356135983.db2.gz NSCVVCQHRAKQAR-ZDUSSCGKSA-N 0 0 275.308 1.498 40 30 CDEBRN O[C@@H](CO/N=C1\CCc2ccccc21)CN1CCOCC1 ZINC000017176517 356455913 /nfs/dbraw/zinc/45/59/13/356455913.db2.gz FOBBIJINXQJVPL-UVTIVQHFSA-N 0 0 290.363 1.047 40 30 CDEBRN COc1ccc(OC)c(/C=N/N=C2\NC(=O)CS2)c1 ZINC000016215210 356433971 /nfs/dbraw/zinc/43/39/71/356433971.db2.gz SCPOZWIGDWXCSE-AWNIVKPZSA-N 0 0 279.321 1.257 40 30 CDEBRN CN(CCC#N)S(=O)(=O)c1cccc([N+](=O)[O-])c1 ZINC000019834023 356507966 /nfs/dbraw/zinc/50/79/66/356507966.db2.gz NNOJZUKBXPEAMU-UHFFFAOYSA-N 0 0 269.282 1.129 40 30 CDEBRN O=C1NC2(CCCCC2)C(=O)N1/N=C/c1ccccc1O ZINC000003527367 358544965 /nfs/dbraw/zinc/54/49/65/358544965.db2.gz OZNPQBHLBFXJJP-MHWRWJLKSA-N 0 0 287.319 1.981 40 30 CDEBRN Cn1nnnc1S[C@H]1CCC=CCC/C1=N/O ZINC000100965911 358837859 /nfs/dbraw/zinc/83/78/59/358837859.db2.gz HGGODJOCXNUGGR-QEUYEYBCSA-N 0 0 253.331 1.631 40 30 CDEBRN COC[C@H](C)Oc1c(N)cc(C#N)n1C[C@@H]1CCCO1 ZINC000225877208 359627139 /nfs/dbraw/zinc/62/71/39/359627139.db2.gz FFESMGHYNSSJNG-JQWIXIFHSA-N 0 0 279.340 1.535 40 30 CDEBRN CCNC(=S)N/N=C/c1cc([N+](=O)[O-])ccc1OC ZINC000409371745 364065283 /nfs/dbraw/zinc/06/52/83/364065283.db2.gz HCBZIFHXTTZSIO-NTUHNPAUSA-N 0 0 282.325 1.421 40 30 CDEBRN O=[N+]([O-])c1ccc([O-])c(C[n+]2ccc3ccccc3c2)c1 ZINC000409415746 364094162 /nfs/dbraw/zinc/09/41/62/364094162.db2.gz QEPLNTYTVGJJAL-UHFFFAOYSA-N 0 0 281.291 1.533 40 30 CDEBRN CC1=C2C=C[C@@]3(C)C[C@@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O ZINC000004831148 364821951 /nfs/dbraw/zinc/82/19/51/364821951.db2.gz LBRYZVGRSWRPFK-JLHFOLKXSA-N 0 0 262.349 1.990 40 30 CDEBRN O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCN(c2ccccn2)CC1 ZINC000005949390 364843906 /nfs/dbraw/zinc/84/39/06/364843906.db2.gz RWJDQRPOUUEVIP-UZTWTYNZSA-N 0 0 286.379 1.832 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@@]1(C#N)COC ZINC000225657126 368022324 /nfs/dbraw/zinc/02/23/24/368022324.db2.gz PPLHRBSQRBWXEU-MELADBBJSA-N 0 0 297.351 1.883 40 30 CDEBRN C[C@@H]1C[C@H](c2cccnc2)N(C(=O)Cn2cnc(C#N)n2)C1 ZINC000331599673 204001053 /nfs/dbraw/zinc/00/10/53/204001053.db2.gz VFBRNBUNFUFKAO-DGCLKSJQSA-N 0 0 296.334 1.154 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)[C@H]1C#N ZINC000218579657 373038158 /nfs/dbraw/zinc/03/81/58/373038158.db2.gz LFMUIXYSHJJYAH-GRYCIOLGSA-N 0 0 253.298 1.866 40 30 CDEBRN CN1CCC[C@H]1C(=O)Nc1cnn(-c2ncccc2C#N)c1 ZINC000332223228 375016565 /nfs/dbraw/zinc/01/65/65/375016565.db2.gz YYVBIMUKRNSYSD-ZDUSSCGKSA-N 0 0 296.334 1.172 40 30 CDEBRN CCOC[C@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217975453 375769075 /nfs/dbraw/zinc/76/90/75/375769075.db2.gz FJNNAMOHPXTNHI-CHWSQXEVSA-N 0 0 265.334 1.779 40 30 CDEBRN C=CCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@H]12 ZINC000096185013 378370517 /nfs/dbraw/zinc/37/05/17/378370517.db2.gz LUEIIDZJJCIMDK-UHTWSYAYSA-N 0 0 262.309 1.057 40 30 CDEBRN NC(=O)N1CC[C@@H](NC(=O)c2cccc(F)c2F)C1 ZINC000330775136 335042016 /nfs/dbraw/zinc/04/20/16/335042016.db2.gz RTHWOYHJEIBTIT-SSDOTTSWSA-N 0 0 269.251 1.836 40 30 CDEBRN C[C@@H](OC[C@H]1CO1)c1ccc(S(C)(=O)=O)cc1 ZINC000095096346 184943435 /nfs/dbraw/zinc/94/34/35/184943435.db2.gz LJATZALOQOIUPK-KOLCDFICSA-N 0 0 256.323 1.567 40 30 CDEBRN Cc1ccc(NC(=O)Cn2cnnc2C#N)cc1F ZINC000048380890 390390749 /nfs/dbraw/zinc/39/07/49/390390749.db2.gz LLGKDTVZPXKNTD-UHFFFAOYSA-N 0 0 259.244 1.236 40 30 CDEBRN CCOC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccccc1 ZINC000252516773 390957235 /nfs/dbraw/zinc/95/72/35/390957235.db2.gz WVEDPEDNPMUKOU-MGPQQGTHSA-N 0 0 279.361 1.743 40 30 CDEBRN C=CCOC(=O)c1snnc1-c1coc(C)n1 ZINC000223859730 130797658 /nfs/dbraw/zinc/79/76/58/130797658.db2.gz HZPAHQVMSJVKDM-UHFFFAOYSA-N 0 0 251.267 1.844 40 30 CDEBRN C=C(C)CN(C)c1ncc(C(=O)OC)cc1[N+](=O)[O-] ZINC000225632506 130813110 /nfs/dbraw/zinc/81/31/10/130813110.db2.gz INPUSASOJPFDOW-UHFFFAOYSA-N 0 0 265.269 1.789 40 30 CDEBRN Cc1ccc(S(=O)(=O)N2CCn3ncc(C#N)c32)cc1 ZINC000001762826 169755715 /nfs/dbraw/zinc/75/57/15/169755715.db2.gz LVLOJTXUFSSEAN-UHFFFAOYSA-N 0 0 288.332 1.272 40 30 CDEBRN CCn1c2nncn2c(-c2ccc(OC)cc2)c(C#N)c1=O ZINC000005508770 170105485 /nfs/dbraw/zinc/10/54/85/170105485.db2.gz ROOFEBVFCYBRAQ-UHFFFAOYSA-N 0 0 295.302 1.458 40 30 CDEBRN Cc1ccc(-c2c(C#N)c(N)n(C)c(=O)c2C#N)c(C)c1 ZINC000005750518 170137038 /nfs/dbraw/zinc/13/70/38/170137038.db2.gz RCMWHJFURDKSRD-UHFFFAOYSA-N 0 0 278.315 1.995 40 30 CDEBRN O=c1[nH]cnc2[nH]c(NN=Cc3cccc([N+](=O)[O-])c3)nc21 ZINC000006188159 170181366 /nfs/dbraw/zinc/18/13/66/170181366.db2.gz BLHUREMIMFVXLW-PJQLUOCWSA-N 0 0 299.250 1.000 40 30 CDEBRN NC(=S)N/N=C/c1cc(=O)c2cc(Cl)ccc2o1 ZINC000006513416 170208354 /nfs/dbraw/zinc/20/83/54/170208354.db2.gz RWHXZJFQZSVYJL-LHHJGKSTSA-N 0 0 281.724 1.614 40 30 CDEBRN C=CCn1nnc(NC(=O)c2cccc([N+](=O)[O-])c2)n1 ZINC000010010760 170394955 /nfs/dbraw/zinc/39/49/55/170394955.db2.gz LVQNQDHCUHSWFR-UHFFFAOYSA-N 0 0 274.240 1.020 40 30 CDEBRN CC(=O)N1CC(C(=O)Nc2cc(Cl)ccc2C#N)C1 ZINC000070811426 176006593 /nfs/dbraw/zinc/00/65/93/176006593.db2.gz IWNRORXHKSZQPM-UHFFFAOYSA-N 0 0 277.711 1.628 40 30 CDEBRN C=CCCC(=O)N[C@H]1CCC[C@H](S(C)(=O)=O)C1 ZINC000076377912 177012558 /nfs/dbraw/zinc/01/25/58/177012558.db2.gz WYAOGJJIBNCEOK-QWRGUYRKSA-N 0 0 259.371 1.425 40 30 CDEBRN CCOC(=O)C(C(=O)OCC)[C@@H](C#N)CC(C)C ZINC000038213169 260168969 /nfs/dbraw/zinc/16/89/69/260168969.db2.gz PZGIWBPMOSUKEV-SNVBAGLBSA-N 0 0 255.314 1.915 40 30 CDEBRN C[C@@H]1O[C@@H](C)[C@@H](O)C2=C1C(=O)c1ccccc1C2=O ZINC000005664632 278064859 /nfs/dbraw/zinc/06/48/59/278064859.db2.gz HKZOWIWONQIFID-UVPNAGLESA-N 0 0 258.273 1.530 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C#N ZINC000218130534 483013318 /nfs/dbraw/zinc/01/33/18/483013318.db2.gz ZNGLPYVIUIMOSE-JFUSQASVSA-N 0 0 265.290 1.065 40 30 CDEBRN CCOC(=O)c1ccc(N2CCOCC2=O)cc1C#N ZINC000228959478 521487396 /nfs/dbraw/zinc/48/73/96/521487396.db2.gz GPWBLMJJKGMEFH-UHFFFAOYSA-N 0 0 274.276 1.098 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218394387 536650320 /nfs/dbraw/zinc/65/03/20/536650320.db2.gz DTFSJTGCNVNYAY-RWMBFGLXSA-N 0 0 283.324 1.492 40 30 CDEBRN C=C1CC[C@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@H]12 ZINC000013486860 1165540320 /nfs/dbraw/zinc/54/03/20/1165540320.db2.gz WSGUEAHXLYQKIH-BQPHKTIFSA-N 0 0 264.321 1.676 40 30 biogenic,in-vitro CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1cccs1 ZINC000000813513 361954065 /nfs/dbraw/zinc/95/40/65/361954065.db2.gz WBTUVLZNPFPSJF-JTQLQIEISA-N 0 0 262.290 1.556 40 30 CDEBRN C[N@@H+]1CCCC[C@H]1CCC(=O)NCc1n[n-]c(=N)o1 ZINC000329368441 530052566 /nfs/dbraw/zinc/05/25/66/530052566.db2.gz HWINBNGFIZDLDA-VIFPVBQESA-N 0 0 267.333 1.203 40 30 CDEBRN CC(=O)O[C@H](NC(=O)CC#N)C(Cl)(Cl)Cl ZINC000002577619 169812641 /nfs/dbraw/zinc/81/26/41/169812641.db2.gz AADMPHFPLJLCFD-LURJTMIESA-N 0 0 273.503 1.276 40 30 CDEBRN CCCNc1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000256047687 350908154 /nfs/dbraw/zinc/90/81/54/350908154.db2.gz NZICPEAVJPGPOD-UHFFFAOYSA-N 0 0 272.268 1.869 40 30 CDEBRN CO[C@H]1O[C@@H](COC(=O)Nc2ccccc2)[C@@H]2O[C@@H]21 ZINC000001627307 355943050 /nfs/dbraw/zinc/94/30/50/355943050.db2.gz MIDAGJZJHIDIGW-BJDJZHNGSA-N 0 0 265.265 1.374 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=S)N[C@@H]1c1ccccc1 ZINC000408730777 356129461 /nfs/dbraw/zinc/12/94/61/356129461.db2.gz IOCYPFWFVCRLQH-GFCCVEGCSA-N 0 0 261.350 1.655 40 30 CDEBRN C/C(=N\NC(=S)N1CCCC1)c1cccc[n+]1[O-] ZINC000016940123 356449495 /nfs/dbraw/zinc/44/94/95/356449495.db2.gz AVLVFLFNIUFNDR-JLHYYAGUSA-N 0 0 264.354 1.014 40 30 CDEBRN CC(=O)C(=CN1CCNC1=S)C(=O)Nc1ccccc1 ZINC000018145953 356468272 /nfs/dbraw/zinc/46/82/72/356468272.db2.gz JVTYCWUCRVZWOM-FMIVXFBMSA-N 0 0 289.360 1.288 40 30 CDEBRN CSC(N)=NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000018141142 356468619 /nfs/dbraw/zinc/46/86/19/356468619.db2.gz HSEJCIABIJLRQU-UHFFFAOYSA-N 0 0 287.366 1.011 40 30 CDEBRN NC(=O)C(=O)C1=C(O)C2=C(CC1)Nc1ccccc1S2 ZINC000102954755 283279436 /nfs/dbraw/zinc/27/94/36/283279436.db2.gz FLTYAVOZCDPFHA-ZETCQYMHSA-N 0 0 288.328 1.449 40 30 CDEBRN C[C@@H](CNC=C1C=CC=CC1=O)NC=C1C=CC=CC1=O ZINC000100798255 358835109 /nfs/dbraw/zinc/83/51/09/358835109.db2.gz OWGJODGIHAHWQP-RZCNTKTOSA-N 0 0 282.343 1.712 40 30 CDEBRN C=CCNC(=O)[C@H](C)N1CCN(c2ccc(F)cc2)CC1 ZINC000057467022 359100006 /nfs/dbraw/zinc/10/00/06/359100006.db2.gz CYSZQDXLLXUIAR-ZDUSSCGKSA-N 0 0 291.370 1.638 40 30 CDEBRN CN(C)c1ccc(-n2cccc2/C=N/NC(N)=S)cc1 ZINC000408952823 363733064 /nfs/dbraw/zinc/73/30/64/363733064.db2.gz NBUBNKUOMMSMTF-MHWRWJLKSA-N 0 0 287.392 1.710 40 30 CDEBRN N#Cc1c(NC[C@@H]2CCCO2)nc2ccccn2c1=N ZINC000101634398 363968677 /nfs/dbraw/zinc/96/86/77/363968677.db2.gz LCASWPYHHKFLLH-JTQLQIEISA-N 0 0 269.308 1.276 40 30 CDEBRN CCn1nnnc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000000514939 364186881 /nfs/dbraw/zinc/18/68/81/364186881.db2.gz ZCRTYDDBTQQFEF-UHFFFAOYSA-N 0 0 262.229 1.238 40 30 CDEBRN N#CCCNC(=O)CN(Cc1ccccc1F)C1CC1 ZINC000044889328 371987874 /nfs/dbraw/zinc/98/78/74/371987874.db2.gz UNTCMEXLJHOXCN-UHFFFAOYSA-N 0 0 275.327 1.820 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1ccc(C)cc1 ZINC000218586923 373049589 /nfs/dbraw/zinc/04/95/89/373049589.db2.gz VTMKVEAUVVJMLN-RWMBFGLXSA-N 0 0 252.335 1.711 40 30 CDEBRN N#CCC(=O)N1CCO[C@H](c2ccc(F)c(F)c2)C1 ZINC000153739093 373152768 /nfs/dbraw/zinc/15/27/68/373152768.db2.gz VCOJRNXVQKCAPC-LBPRGKRZSA-N 0 0 266.247 1.778 40 30 CDEBRN CN(C)c1ccc(-c2nc3n(c(=O)c2C#N)CCS3)cc1 ZINC000000079512 373830945 /nfs/dbraw/zinc/83/09/45/373830945.db2.gz AYPBGBRRKXJMGC-UHFFFAOYSA-N 0 0 298.371 1.954 40 30 CDEBRN Cn1ccnc1N1CCN(c2cccc(F)c2C#N)CC1 ZINC000077209545 374249283 /nfs/dbraw/zinc/24/92/83/374249283.db2.gz MMAAPUGXDFOFSL-UHFFFAOYSA-N 0 0 285.326 1.757 40 30 CDEBRN C=CCNC(=O)[C@H](C)N1CCN(c2ccccc2O)CC1 ZINC000057503811 375515901 /nfs/dbraw/zinc/51/59/01/375515901.db2.gz HOQPACGWVZAKTJ-ZDUSSCGKSA-N 0 0 289.379 1.205 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218345623 375817727 /nfs/dbraw/zinc/81/77/27/375817727.db2.gz DQSOMZVKKZDCSQ-QWRGUYRKSA-N 0 0 264.281 1.370 40 30 CDEBRN C=CCOC[C@@H]1Cn2ccnc2CN(C(=O)COCC)C1 ZINC000096187861 378370586 /nfs/dbraw/zinc/37/05/86/378370586.db2.gz LTIPKSSAPQUTPG-CYBMUJFWSA-N 0 0 293.367 1.081 40 30 CDEBRN CC1=C2C=C[C@@]3(C)C[C@H](O)[C@H](O)C[C@@H]3[C@@H]2CCC1=O ZINC000004831146 256800380 /nfs/dbraw/zinc/80/03/80/256800380.db2.gz LBRYZVGRSWRPFK-HPCJDURASA-N 0 0 262.349 1.990 40 30 CDEBRN CC(C)/C=N/NC(=S)N/N=C1/C(=O)Nc2ccccc21 ZINC000059371125 392017116 /nfs/dbraw/zinc/01/71/16/392017116.db2.gz VERWATVDEDVCNQ-VGOFMYFVSA-N 0 0 289.364 1.449 40 30 CDEBRN N#C[C@]1(CO)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217996408 130765539 /nfs/dbraw/zinc/76/55/39/130765539.db2.gz YOOBUDSPNVGZDG-QWRGUYRKSA-N 0 0 271.725 1.388 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1ccccc1 ZINC000057312759 393212069 /nfs/dbraw/zinc/21/20/69/393212069.db2.gz ZCWWWQHYSNNKIK-HIFRSBDPSA-N 0 0 272.348 1.898 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc(O)c(OCC)c1 ZINC000005952612 170161388 /nfs/dbraw/zinc/16/13/88/170161388.db2.gz SULDWKWVGDKJOB-RIYZIHGNSA-N 0 0 267.354 1.609 40 30 CDEBRN NC(=O)COc1ccc(Br)cc1/C=N/O ZINC000006219976 170183421 /nfs/dbraw/zinc/18/34/21/170183421.db2.gz SWUQGMCZUNGFOR-UUILKARUSA-N 0 0 273.086 1.121 40 30 CDEBRN C=C(C)[C@@]1(O)C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C ZINC000039559999 174170329 /nfs/dbraw/zinc/17/03/29/174170329.db2.gz SFNQVDIXXKZSCB-BTQDYEIMSA-N 0 0 250.338 1.990 40 30 biogenic,in-vitro CDEBRN C=CCN1CCCN(C(=O)c2cc(C)n(C)n2)CC1 ZINC000072252459 176349938 /nfs/dbraw/zinc/34/99/38/176349938.db2.gz SENPFJOTDDFZRV-UHFFFAOYSA-N 0 0 262.357 1.062 40 30 CDEBRN Cc1cccc(NC(=O)NCC#CCN2CCOCC2)c1 ZINC000075164898 176670576 /nfs/dbraw/zinc/67/05/76/176670576.db2.gz NCSZAALPOFSQCA-UHFFFAOYSA-N 0 0 287.363 1.452 40 30 CDEBRN CC(C)=C1C[C@]2(CO)C(=CC1=O)CC[C@@H](O)[C@@H]2C ZINC000077257612 177245181 /nfs/dbraw/zinc/24/51/81/177245181.db2.gz VXPARNCTMSWSHF-MUYACECFSA-N 0 0 250.338 1.847 40 30 biogenic,in-vitro CDEBRN C=C1C[C@H](C(=O)OCC)C[C@]1(C#N)S(=O)(=O)CC ZINC000096532239 265372142 /nfs/dbraw/zinc/37/21/42/265372142.db2.gz NFFSSZHPXNAZAE-CMPLNLGQSA-N 0 0 271.338 1.213 40 30 CDEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccn1C ZINC000097953733 275432817 /nfs/dbraw/zinc/43/28/17/275432817.db2.gz YFACGWHADNBHEG-AEGPPILISA-N 0 0 290.363 1.600 40 30 CDEBRN C/C(=N\NC(=S)N1CCSCC1)c1ccccn1 ZINC000017127162 275730679 /nfs/dbraw/zinc/73/06/79/275730679.db2.gz JTVNHSIQFMOZOD-GXDHUFHOSA-N 0 0 280.422 1.729 40 30 CDEBRN C=CCO[C@H]1CN(c2ccc(C)nn2)[C@@H]2CCCO[C@@H]21 ZINC000096040929 275748211 /nfs/dbraw/zinc/74/82/11/275748211.db2.gz MWINECIGQUHUDF-IPYPFGDCSA-N 0 0 275.352 1.724 40 30 CDEBRN CCOC(=O)c1cn2c3ccccc3[nH]c2c(C#N)c1=O ZINC000103015605 276301173 /nfs/dbraw/zinc/30/11/73/276301173.db2.gz JZLDKBVESWQPPU-UHFFFAOYSA-N 0 0 281.271 1.829 40 30 CDEBRN C=C1C(=O)O[C@@H]2C=C(C)C[C@H](O)C=C(C)C[C@@H](O)[C@@H]12 ZINC000255971410 276877094 /nfs/dbraw/zinc/87/70/94/276877094.db2.gz FGJATCOCAOQTBA-AAVRWANBSA-N 0 0 264.321 1.492 40 30 biogenic CDEBRN CNC1=CC(=O)c2c(c3cc(OC(C)=O)ccc3n2C)C1=O ZINC000005372631 277262849 /nfs/dbraw/zinc/26/28/49/277262849.db2.gz NFAZOTWRGSLWAP-UHFFFAOYSA-N 0 0 298.298 1.586 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1ccc(C)cc1 ZINC000000813540 277932672 /nfs/dbraw/zinc/93/26/72/277932672.db2.gz CGKUGTVKYQEZEL-ZDUSSCGKSA-N 0 0 270.288 1.803 40 30 CDEBRN C[C@@]1(N2CCCCC2)C[C@]2(O)C(=[N+]1[O-])CCC/C2=N\O ZINC000019324703 297910288 /nfs/dbraw/zinc/91/02/88/297910288.db2.gz DPWDKYYZDRKCND-MBEGTZBVSA-N 0 0 281.356 1.289 40 30 CDEBRN O=C1c2ccccc2C(=O)C1=CNCN1CCCC1 ZINC000101463089 534849228 /nfs/dbraw/zinc/84/92/28/534849228.db2.gz FARMBNDKKYUVTK-UHFFFAOYSA-N 0 0 256.305 1.592 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2cccc([N+](=O)[O-])c2)C1=O ZINC000409147948 526405542 /nfs/dbraw/zinc/40/55/42/526405542.db2.gz WZRKXDCVNSUKOI-DHZHZOJOSA-N 0 0 273.248 1.674 40 30 CDEBRN C#CCN1CCN(CCC(=O)c2ccc(C)cc2)CC1 ZINC000161167405 342395434 /nfs/dbraw/zinc/39/54/34/342395434.db2.gz XYZAFPVTYFAMDR-UHFFFAOYSA-N 0 0 270.376 1.819 40 30 CDEBRN Cc1cccc2nc(Cn3cnc(C#N)c3C#N)cn21 ZINC000159624560 362473604 /nfs/dbraw/zinc/47/36/04/362473604.db2.gz KOJYYSVTUCUDSC-UHFFFAOYSA-N 0 0 262.276 1.631 40 30 CDEBRN CC(C)[C@H]1COC[C@](C#N)(CO)N1Cc1ccccc1 ZINC000329780326 348166144 /nfs/dbraw/zinc/16/61/44/348166144.db2.gz BDFLZZQXJSNCJE-CVEARBPZSA-N 0 0 274.364 1.798 40 30 CDEBRN CCC/C(=N\OCC)[C@H]1C(=O)CC[C@@H](C(=O)OC)C1=O ZINC000103542074 358926460 /nfs/dbraw/zinc/92/64/60/358926460.db2.gz UJBBPEOBBWTTJS-USGOVALMSA-N 0 0 283.324 1.516 40 30 CDEBRN C=CCOC(=O)Nc1ccc(S(=O)(=O)N(C)C)cc1 ZINC000001703564 361475281 /nfs/dbraw/zinc/47/52/81/361475281.db2.gz KSKREYOKSFDXSI-UHFFFAOYSA-N 0 0 284.337 1.671 40 30 CDEBRN COc1ccccc1/C=C1\S/C(=N/CCCO)NC1=O ZINC000618254936 364033261 /nfs/dbraw/zinc/03/32/61/364033261.db2.gz KHVIQPNLBRSGKC-XFXZXTDPSA-N 0 0 292.360 1.638 40 30 CDEBRN CC1(C)CC(=O)C=C(NNS(=O)(=O)c2ccccc2)C1 ZINC000000208440 373465546 /nfs/dbraw/zinc/46/55/46/373465546.db2.gz KWKRGNOCSDVSEV-UHFFFAOYSA-N 0 0 294.376 1.743 40 30 CDEBRN CCOC(=O)C(O)=C(Cc1ccc(Cl)nc1)C(=O)C#N ZINC000408733262 374113062 /nfs/dbraw/zinc/11/30/62/374113062.db2.gz WSTVQZCQIQUGOF-SECBINFHSA-N 0 0 294.694 1.119 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000225656822 375177566 /nfs/dbraw/zinc/17/75/66/375177566.db2.gz YCMZQHZMGAQGRY-GRYCIOLGSA-N 0 0 283.736 1.559 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218334611 375816587 /nfs/dbraw/zinc/81/65/87/375816587.db2.gz GIYMSZPNXMSYPB-OLZOCXBDSA-N 0 0 274.345 1.793 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218356378 375819444 /nfs/dbraw/zinc/81/94/44/375819444.db2.gz OSFJCHDPAGYDAK-RYUDHWBXSA-N 0 0 278.308 1.760 40 30 CDEBRN COC(=O)[C@H]1C[C@H]1C(=O)N[C@]1(C#N)CCC[C@@H](C)C1 ZINC000096408478 256790748 /nfs/dbraw/zinc/79/07/48/256790748.db2.gz ZPOVTACKNBFZPJ-NJBDSQKTSA-N 0 0 264.325 1.384 40 30 CDEBRN CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1ccc(OC)cc1 ZINC000096524546 390538878 /nfs/dbraw/zinc/53/88/78/390538878.db2.gz ILQAWGKQBLQGMJ-MMZVIXLHSA-N 0 0 271.338 1.697 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@]1(C#N)C=O ZINC000218537249 391083511 /nfs/dbraw/zinc/08/35/11/391083511.db2.gz ZZGZMIFEYNRRPL-UPJWGTAASA-N 0 0 281.308 1.435 40 30 CDEBRN CC(C)OC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)CC#N ZINC000253372829 391624603 /nfs/dbraw/zinc/62/46/03/391624603.db2.gz GVSTXRXQPQZIOF-SCRDCRAPSA-N 0 0 266.341 1.331 40 30 CDEBRN N#Cc1ccc(F)c(CN2CCCC[C@H]2C(N)=O)c1 ZINC000044892184 391706867 /nfs/dbraw/zinc/70/68/67/391706867.db2.gz AZRMSYJHCFQORI-ZDUSSCGKSA-N 0 0 261.300 1.537 40 30 CDEBRN C=C(Cl)CSC[C@H](NC(C)=O)C(=O)OC ZINC000225446832 130811238 /nfs/dbraw/zinc/81/12/38/130811238.db2.gz VNLSDYQBIFNVKS-QMMMGPOBSA-N 0 0 251.735 1.150 40 30 CDEBRN CNC(=S)N/N=C/c1c(OC)cc(OC)cc1OC ZINC000004746532 170010810 /nfs/dbraw/zinc/01/08/10/170010810.db2.gz UFTGSYMPCUGZRV-VGOFMYFVSA-N 0 0 283.353 1.140 40 30 CDEBRN C=CCNC(=O)C[C@@H]1CCN(C(C)=O)C[C@@H]1CC ZINC000005414238 170096414 /nfs/dbraw/zinc/09/64/14/170096414.db2.gz ALCWGAKWRRMDAM-STQMWFEESA-N 0 0 252.358 1.573 40 30 biogenic,in-vitro CDEBRN Nc1nnnn1/N=C/c1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000005750110 170136577 /nfs/dbraw/zinc/13/65/77/170136577.db2.gz IOAINABOYDCTEB-VGOFMYFVSA-N 0 0 299.250 1.306 40 30 CDEBRN C=CCOC(=O)c1cnc2nc(C(F)(F)F)nn2c1C ZINC000009926676 170391117 /nfs/dbraw/zinc/39/11/17/170391117.db2.gz ACLCCNGUUQQWID-UHFFFAOYSA-N 0 0 286.213 1.794 40 30 CDEBRN C=CCNC(=O)[C@H](CC)N(c1ccccc1)S(C)(=O)=O ZINC000013710947 170580918 /nfs/dbraw/zinc/58/09/18/170580918.db2.gz MWUURYPTAUELSK-ZDUSSCGKSA-N 0 0 296.392 1.533 40 30 CDEBRN C=CCNS(=O)(=O)Cc1cccc([N+](=O)[O-])c1 ZINC000020493466 171226727 /nfs/dbraw/zinc/22/67/27/171226727.db2.gz CCQADTFBROXONY-UHFFFAOYSA-N 0 0 256.283 1.200 40 30 CDEBRN C#CCNC(=O)[C@H](Cc1ccccc1)N1CCCOC1=O ZINC000078418858 177339882 /nfs/dbraw/zinc/33/98/82/177339882.db2.gz JBGGWTCFQCSIAP-AWEZNQCLSA-N 0 0 286.331 1.189 40 30 CDEBRN C=C(C)[C@H]1CC(=O)[C@@]2(C)[C@@H](C1)OC(=O)[C@@H]2C(=O)OCC ZINC000005707482 277800271 /nfs/dbraw/zinc/80/02/71/277800271.db2.gz HGERLTUMYDBEAD-LIBKGXAOSA-N 0 0 280.320 1.653 40 30 CDEBRN C=C[C@@H]1OCC[C@H]1C(=O)Nc1nnc2n1CCCC2 ZINC000333722495 277904287 /nfs/dbraw/zinc/90/42/87/277904287.db2.gz RSFISNJLIOIDKM-ZJUUUORDSA-N 0 0 262.313 1.144 40 30 CDEBRN Ic1ccccc1/C=N/n1cnnc1 ZINC000003255266 279475082 /nfs/dbraw/zinc/47/50/82/279475082.db2.gz FTPOCJSHZFZTKJ-WLRTZDKTSA-N 0 0 298.087 1.765 40 30 CDEBRN Ic1cccc(C=Nc2nn[nH]n2)c1 ZINC000254752546 327249525 /nfs/dbraw/zinc/24/95/25/327249525.db2.gz WPYRCSLJZDPICN-UHFFFAOYSA-N 0 0 299.075 1.555 40 30 CDEBRN COC(=O)C(N=Nc1ccccc1[N+](=O)[O-])C(C)=O ZINC000105250588 1174700042 /nfs/dbraw/zinc/70/00/42/1174700042.db2.gz JFXHQHTTXWRQHJ-JLHYYAGUSA-N 0 0 265.225 1.125 40 30 CDEBRN Cc1ccc2cc(C#N)c(SCC(N)=O)nc2c1 ZINC000000422296 398135613 /nfs/dbraw/zinc/13/56/13/398135613.db2.gz VFTYKZCUFFDKMM-UHFFFAOYSA-N 0 0 257.318 1.992 40 30 CDEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1CC1CC1 ZINC000096060510 185080204 /nfs/dbraw/zinc/08/02/04/185080204.db2.gz GWDYNIIJZBESCM-ZDUSSCGKSA-N 0 0 262.357 1.327 40 30 CDEBRN C=CCN(C)C(=O)N[C@@H]1CCCC[C@@H]1C(=O)NC ZINC000155531025 342208089 /nfs/dbraw/zinc/20/80/89/342208089.db2.gz DQXIYBXUTVFUKQ-WDEREUQCSA-N 0 0 253.346 1.119 40 30 CDEBRN C=C(C)[C@@H]1CC=C(C(=O)ON2C(=O)CCC2=O)CC1 ZINC000329788041 362053519 /nfs/dbraw/zinc/05/35/19/362053519.db2.gz CURAGQBIFSWSNR-SNVBAGLBSA-N 0 0 263.293 1.896 40 30 CDEBRN CCCCn1c(=O)nc(SC)n(N=C(C)C)c1=O ZINC000255190846 345257272 /nfs/dbraw/zinc/25/72/72/345257272.db2.gz ZYFJWLYEJSWNDT-UHFFFAOYSA-N 0 0 270.358 1.171 40 30 CDEBRN O=C(ON1C(=O)CCC1=O)c1cc2ccccc2o1 ZINC000100362754 185713292 /nfs/dbraw/zinc/71/32/92/185713292.db2.gz ITFSJLRAZHFDDQ-UHFFFAOYSA-N 0 0 259.217 1.654 40 30 CDEBRN CCN1CCN(c2nn(-c3ccccc3)nc2C#N)CC1 ZINC000256047370 350908212 /nfs/dbraw/zinc/90/82/12/350908212.db2.gz MDSYQAVQYUCTEQ-UHFFFAOYSA-N 0 0 282.351 1.281 40 30 CDEBRN C#CC[C@@H](OC(=O)c1cc(C(N)=O)cn1C)C(C)(C)C ZINC000156297740 351469404 /nfs/dbraw/zinc/46/94/04/351469404.db2.gz HTMJXRUQAORLPP-GFCCVEGCSA-N 0 0 276.336 1.719 40 30 CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@]1(C)O[C@H]1CC=C(C)C ZINC000005053049 356048880 /nfs/dbraw/zinc/04/88/80/356048880.db2.gz NESRXFGQJARQNM-UYJHQMFVSA-N 0 0 296.363 1.378 40 30 in-man CDEBRN CC(=O)Nc1cc2c(cc1N)-c1ccccc1/C2=N\N ZINC000016921826 356449730 /nfs/dbraw/zinc/44/97/30/356449730.db2.gz LNWOTXRCGGBDEC-XDJHFCHBSA-N 0 0 266.304 1.919 40 30 CDEBRN COc1cc(CN=Nc2nnc(C)n2N)c(Cl)cc1O ZINC000016363388 356438103 /nfs/dbraw/zinc/43/81/03/356438103.db2.gz FNGPAVNGHJPRBN-LHHJGKSTSA-N 0 0 296.718 1.114 40 30 CDEBRN Cc1cc(Br)ccc1C1=C(O)C(=O)NC1=O ZINC000031659397 356767498 /nfs/dbraw/zinc/76/74/98/356767498.db2.gz IAJXZVDXBBFLSL-UHFFFAOYSA-N 0 0 282.093 1.683 40 30 CDEBRN N#Cc1ccc(Cn2nc(-c3ccncc3)oc2=O)cc1 ZINC000013565811 357175576 /nfs/dbraw/zinc/17/55/76/357175576.db2.gz DWDWNPRXFRKWCA-UHFFFAOYSA-N 0 0 278.271 1.818 40 30 CDEBRN COc1cc(/C=N/OCC(N)=O)ccc1OC(F)F ZINC000015315039 357417220 /nfs/dbraw/zinc/41/72/20/357417220.db2.gz QPLYTVJHWWCISV-PJQLUOCWSA-N 0 0 274.223 1.132 40 30 CDEBRN COc1cc(/C=N/NC(=S)NC(C)C)cc(OC)c1O ZINC000003271172 358522941 /nfs/dbraw/zinc/52/29/41/358522941.db2.gz CAIOCYHTEXGQHI-VGOFMYFVSA-N 0 0 297.380 1.616 40 30 CDEBRN CC[C@]1(C)NC(=O)N(N=Cc2ccccc2O)C1=O ZINC000003527551 358544821 /nfs/dbraw/zinc/54/48/21/358544821.db2.gz LODIGOARRIKPSG-JGWKKKPCSA-N 0 0 261.281 1.447 40 30 CDEBRN OC(O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000100047180 358819021 /nfs/dbraw/zinc/81/90/21/358819021.db2.gz OKBXLDZUHBWJBK-UHFFFAOYSA-N 0 0 266.059 1.765 40 30 CDEBRN Cc1ccnc(NC(=O)[C@H]2CCc3nnn(C)c3C2)n1 ZINC000329615901 360263843 /nfs/dbraw/zinc/26/38/43/360263843.db2.gz LFEQMIAZGPDJJE-VIFPVBQESA-N 0 0 272.312 1.307 40 30 CDEBRN N#Cc1cc(NC(=O)C(F)(F)F)ccc1N1CCOCC1 ZINC000226280214 360358800 /nfs/dbraw/zinc/35/88/00/360358800.db2.gz WOSYUVGRXQAPEA-UHFFFAOYSA-N 0 0 299.252 1.896 40 30 CDEBRN CC(C)OC(=O)[C@@H](C)NS(=O)(=O)c1cccc(C#N)c1 ZINC000151632886 360940560 /nfs/dbraw/zinc/94/05/60/360940560.db2.gz JKXPZWFHIGMJQM-SNVBAGLBSA-N 0 0 296.348 1.177 40 30 CDEBRN CN1C(=O)/C(=C/c2ccccc2OCC#N)N(C)C1=S ZINC000409040085 363861699 /nfs/dbraw/zinc/86/16/99/363861699.db2.gz SLIXLKWDXCAGSJ-LUAWRHEFSA-N 0 0 287.344 1.619 40 30 CDEBRN Cc1cc(NC(=O)Nc2ccc(OC(F)F)nc2)n[nH]1 ZINC000330032443 374839045 /nfs/dbraw/zinc/83/90/45/374839045.db2.gz NBWAEKDORBABNC-UHFFFAOYSA-N 0 0 283.238 1.794 40 30 CDEBRN CCc1nn(Cc2ccc(OC)cc2)c(N)c1C#N ZINC000225847464 375218074 /nfs/dbraw/zinc/21/80/74/375218074.db2.gz ZEBDECGQDQMCIY-UHFFFAOYSA-N 0 0 256.309 1.956 40 30 CDEBRN N#CC1(S(=O)(=O)c2cccs2)CCOCC1 ZINC000217931937 375763939 /nfs/dbraw/zinc/76/39/39/375763939.db2.gz VZWSZNPSCIJPGB-UHFFFAOYSA-N 0 0 257.336 1.595 40 30 CDEBRN O=C(NCc1noc(C2CC2)n1)[C@H]1CCCOC1 ZINC000328946244 376017716 /nfs/dbraw/zinc/01/77/16/376017716.db2.gz JXWXFJQTSRYLAW-VIFPVBQESA-N 0 0 251.286 1.830 40 30 CDEBRN C[C@]1(/N=C/Cc2ccccc2)CCS(=O)(=O)C1 ZINC000028615201 377545154 /nfs/dbraw/zinc/54/51/54/377545154.db2.gz VRKBGVSKGWDEJR-FYQHACEVSA-N 0 0 251.351 1.877 40 30 CDEBRN C=CCO[C@@H]1CO[C@]2(C1)CCCN(c1nncs1)C2 ZINC000096223603 256806085 /nfs/dbraw/zinc/80/60/85/256806085.db2.gz DPJVOWGTWLLQBS-AAEUAGOBSA-N 0 0 281.381 1.869 40 30 CDEBRN N#Cc1cccc(N2CCC[C@@H]2CN2CCOCC2)n1 ZINC000160422678 391009544 /nfs/dbraw/zinc/00/95/44/391009544.db2.gz VXCHBOZHSKJXLI-CQSZACIVSA-N 0 0 272.352 1.254 40 30 CDEBRN C#C[C@H](NC(=O)NCCOCC(F)(F)F)C(C)C ZINC000225590139 533327046 /nfs/dbraw/zinc/32/70/46/533327046.db2.gz QMBQQIUDLKCVMT-VIFPVBQESA-N 0 0 266.263 1.522 40 30 CDEBRN C#CCOC(=O)c1snnc1-c1cnc(SC)nc1 ZINC000223855268 130797440 /nfs/dbraw/zinc/79/74/40/130797440.db2.gz OXMNYPBXWPASSP-UHFFFAOYSA-N 0 0 292.345 1.507 40 30 CDEBRN CCNC(=S)N/N=C/c1cc(C)n(CCOC)c1C ZINC000033787091 392706109 /nfs/dbraw/zinc/70/61/09/392706109.db2.gz GYQDOODNUBAFQH-OQLLNIDSSA-N 0 0 282.413 1.569 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)CO ZINC000225655144 393197409 /nfs/dbraw/zinc/19/74/09/393197409.db2.gz JAZLKHTXAGDMCJ-YNEHKIRRSA-N 0 0 283.324 1.228 40 30 CDEBRN COc1ccc(OC)c(N2C(=O)C=C(C)[C@@]2(O)CC#N)c1 ZINC000002033339 169770137 /nfs/dbraw/zinc/77/01/37/169770137.db2.gz KQFSMRXGZSWVPH-HNNXBMFYSA-N 0 0 288.303 1.599 40 30 CDEBRN O=C[C@]1(CCc2ccc(Cl)cc2)NC(=O)NC1=O ZINC000002044123 169771698 /nfs/dbraw/zinc/77/16/98/169771698.db2.gz URRAORPLKZZYEP-LBPRGKRZSA-N 0 0 266.684 1.050 40 30 CDEBRN CC(=CC(=O)Nc1ccc(F)cc1F)NNC(N)=S ZINC000004904556 170039173 /nfs/dbraw/zinc/03/91/73/170039173.db2.gz UISBYQDPEZDPBS-OMCISZLKSA-N 0 0 286.307 1.503 40 30 CDEBRN C=CCNC(=O)C(=O)N[C@@H](C)c1ccc(OC)cc1 ZINC000006763500 170241803 /nfs/dbraw/zinc/24/18/03/170241803.db2.gz ZPHAUZTWVMCSMZ-JTQLQIEISA-N 0 0 262.309 1.175 40 30 CDEBRN Cc1sc(NC(=O)CSCCO)c(C#N)c1C ZINC000035611665 172298453 /nfs/dbraw/zinc/29/84/53/172298453.db2.gz TVUIIUONRYVGOR-UHFFFAOYSA-N 0 0 270.379 1.901 40 30 CDEBRN CN1CC[C@@H](Nc2cc(C#N)c3ccccc3n2)C1=O ZINC000078020690 177317754 /nfs/dbraw/zinc/31/77/54/177317754.db2.gz PNISEVCNHVZRQQ-CYBMUJFWSA-N 0 0 266.304 1.749 40 30 CDEBRN CC(=O)N1CCC(C(=O)O[C@@H]2CCCC[C@H]2C#N)CC1 ZINC000078612081 177359856 /nfs/dbraw/zinc/35/98/56/177359856.db2.gz UQFHFNPMECJBKJ-UONOGXRCSA-N 0 0 278.352 1.870 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@@H]1C ZINC000096532409 265371663 /nfs/dbraw/zinc/37/16/63/265371663.db2.gz ZYOMNLYOJVXKTB-UMNHJUIQSA-N 0 0 273.354 1.293 40 30 CDEBRN COc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 ZINC000097940127 265640594 /nfs/dbraw/zinc/64/05/94/265640594.db2.gz LFQSOFCYBLZLOY-RUDMXATFSA-N 0 0 275.260 1.316 40 30 CDEBRN NC(=S)N/N=C(\c1ccccc1)C1(O)CCCCC1 ZINC000005899094 295199818 /nfs/dbraw/zinc/19/98/18/295199818.db2.gz PLALOJAKNORMGR-FOWTUZBSSA-N 0 0 277.393 1.919 40 30 CDEBRN C=CCNc1nn(-c2cccc([N+](=O)[O-])c2)nc1C#N ZINC000256046914 346761753 /nfs/dbraw/zinc/76/17/53/346761753.db2.gz IYBWQJOMEFDXGU-UHFFFAOYSA-N 0 0 270.252 1.645 40 30 CDEBRN O=c1[nH]cnc2[nH]c(NN=Cc3cccc([N+](=O)[O-])c3)nc21 ZINC000016399831 348736627 /nfs/dbraw/zinc/73/66/27/348736627.db2.gz BLHUREMIMFVXLW-UHFFFAOYSA-N 0 0 299.250 1.000 40 30 CDEBRN C=CCc1cc(C(=O)N2CCOCC2)ccc1OC ZINC000141055748 348742183 /nfs/dbraw/zinc/74/21/83/348742183.db2.gz TYSGKVTURREYQH-UHFFFAOYSA-N 0 0 261.321 1.896 40 30 CDEBRN CC1=CC(=O)C2=C(C)C[C@@H](O)[C@@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000000586507 355918303 /nfs/dbraw/zinc/91/83/03/355918303.db2.gz YMUOZXZDDBRJEP-RNDSYQBISA-N 0 0 262.305 1.390 40 30 CDEBRN CC(C)(C=O)OC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000001594766 355940964 /nfs/dbraw/zinc/94/09/64/355940964.db2.gz RMAJQOOUHLEVFA-UHFFFAOYSA-N 0 0 282.208 1.637 40 30 CDEBRN COC(=O)C(N=Nc1ccccc1Cl)C(C)=O ZINC000000124968 355889218 /nfs/dbraw/zinc/88/92/18/355889218.db2.gz HVZDJWYSCLYOSW-GXDHUFHOSA-N 0 0 254.673 1.870 40 30 CDEBRN COC(=O)c1ccc(NCC2=CC(=O)C=CC2=O)cc1O ZINC000001651362 355944094 /nfs/dbraw/zinc/94/40/94/355944094.db2.gz MSZWFUNQRVBYKU-UHFFFAOYSA-N 0 0 287.271 1.225 40 30 CDEBRN COc1ccc(Cl)cc1C/C=N/NC(N)=S ZINC000016920283 356449011 /nfs/dbraw/zinc/44/90/11/356449011.db2.gz GYAFKIOVDQPRNF-WLRTZDKTSA-N 0 0 257.746 1.710 40 30 CDEBRN O=CC(=CNc1ccc(Br)cc1)[N+](=O)[O-] ZINC000017353221 356459282 /nfs/dbraw/zinc/45/92/82/356459282.db2.gz FIVMDZKNOFJJPE-QQCYMQAYSA-N 0 0 271.070 1.996 40 30 CDEBRN CC(C)CCc1cc(=O)[n-]c(NC(=[NH2+])N2CCCCC2)n1 ZINC000019819775 356507543 /nfs/dbraw/zinc/50/75/43/356507543.db2.gz JBTHCIIKSGVXSX-UHFFFAOYSA-N 0 0 291.399 1.791 40 30 CDEBRN COc1cc(C(=O)OC[C@H]2CO2)cc(OC)c1OC ZINC000032501284 356780558 /nfs/dbraw/zinc/78/05/58/356780558.db2.gz KOLIDNLRACAHPM-SECBINFHSA-N 0 0 268.265 1.268 40 30 CDEBRN N#Cc1cnc2ncnn2c1-c1ccc([N+](=O)[O-])cc1 ZINC000005896164 283243325 /nfs/dbraw/zinc/24/33/25/283243325.db2.gz ODXHKVOLSYXMFO-UHFFFAOYSA-N 0 0 266.220 1.571 40 30 CDEBRN N#CCCN1CCN(C(=O)Nc2ccc(F)cc2)CC1 ZINC000019335494 358056223 /nfs/dbraw/zinc/05/62/23/358056223.db2.gz WXWQZJQYWZBTCE-UHFFFAOYSA-N 0 0 276.315 1.889 40 30 CDEBRN CCOC(=O)C=C(C)NCCNC(C)=CC(=O)OCC ZINC000104207975 358951236 /nfs/dbraw/zinc/95/12/36/358951236.db2.gz VLRJVPYRATZLPD-NFLUSIDLSA-N 0 0 284.356 1.815 40 30 CDEBRN C[C@H](C#N)CNS(=O)(=O)c1cc(F)ccc1Cl ZINC000080628951 359024726 /nfs/dbraw/zinc/02/47/26/359024726.db2.gz WDTSINMAXVJUHD-SSDOTTSWSA-N 0 0 276.720 1.917 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C[C@H](O)O[C@H](O)[C@]3(C)C[C@@H]12 ZINC000005208642 360783521 /nfs/dbraw/zinc/78/35/21/360783521.db2.gz PYINVOHSOZSEPB-XGRDMXKUSA-N 0 0 282.336 1.194 40 30 CDEBRN C=C(C)COC(=O)COC(C)OCC(=O)OCC(=C)C ZINC000001730631 361471796 /nfs/dbraw/zinc/47/17/96/361471796.db2.gz ORRTXKVLGUUHRU-UHFFFAOYSA-N 0 0 286.324 1.604 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)CC[C@H](S(=O)(=O)CC)C1 ZINC000217943731 367260034 /nfs/dbraw/zinc/26/00/34/367260034.db2.gz PFZKIOQZKIKZRB-ONGXEEELSA-N 0 0 259.327 1.047 40 30 CDEBRN C=CCNC(=O)Cc1cc(OC)c(OC)cc1N ZINC000217670508 372067225 /nfs/dbraw/zinc/06/72/25/372067225.db2.gz OXZSEVDZEBKOIJ-UHFFFAOYSA-N 0 0 250.298 1.131 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@@H]2C=O)cc1 ZINC000218638628 375867132 /nfs/dbraw/zinc/86/71/32/375867132.db2.gz DSMSPQXUFBDYJH-RDBSUJKOSA-N 0 0 266.362 1.965 40 30 CDEBRN CN(C)S(=O)(=O)N(CCC#N)c1ccc(F)cc1 ZINC000172893677 377788969 /nfs/dbraw/zinc/78/89/69/377788969.db2.gz OMLDAHLAIAVROB-UHFFFAOYSA-N 0 0 271.317 1.352 40 30 CDEBRN N=c1ccccn1CC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000039448276 184547360 /nfs/dbraw/zinc/54/73/60/184547360.db2.gz OTLZDVVBEMLOJM-UHFFFAOYSA-O 0 0 258.257 1.347 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)CO ZINC000225655425 256700146 /nfs/dbraw/zinc/70/01/46/256700146.db2.gz RDPXUKRCBHHIDC-JHJVBQTASA-N 0 0 283.324 1.228 40 30 CDEBRN CCCCCCCNC(=O)C(=O)NCCCOC ZINC000103754076 256801029 /nfs/dbraw/zinc/80/10/29/256801029.db2.gz DEHHNZRQWLATIX-UHFFFAOYSA-N 0 0 258.362 1.226 40 30 CDEBRN C/C(=N/NC(=S)NNC(C)C)c1ccccc1 ZINC000408723068 260029023 /nfs/dbraw/zinc/02/90/23/260029023.db2.gz MLKUFNLUAUIWOJ-UVTDQMKNSA-N 0 0 250.371 1.788 40 30 CDEBRN CC[C@@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C ZINC000035457721 390174890 /nfs/dbraw/zinc/17/48/90/390174890.db2.gz BUOADWXGPJXKRM-MWKWWEEBSA-N 0 0 298.379 1.469 40 30 biogenic,in-vitro CDEBRN C#CC[C@@H](C)OC(=O)[C@@H]1[C@H]2C[C@@](C)(C[C@@H]1C)OC2=O ZINC000217383440 390891716 /nfs/dbraw/zinc/89/17/16/390891716.db2.gz OBVSWDKFQWVQOD-MVIRXUPPSA-N 0 0 264.321 1.919 40 30 CDEBRN C#CCOC(=O)c1cc(NC)ccc1N1CCOCC1 ZINC000226278375 391773528 /nfs/dbraw/zinc/77/35/28/391773528.db2.gz XNHWTFUWIBCDRX-UHFFFAOYSA-N 0 0 274.320 1.355 40 30 CDEBRN CC(NNc1ccccc1)=C1C(=O)C=C(C)OC1=O ZINC000103208965 397896243 /nfs/dbraw/zinc/89/62/43/397896243.db2.gz YPMLOZKUGDBUII-JLHYYAGUSA-N 0 0 258.277 1.907 40 30 CDEBRN CN(C)c1cc(=NN=Cc2ccco2)nc(N(C)C)[nH]1 ZINC000004714424 170004364 /nfs/dbraw/zinc/00/43/64/170004364.db2.gz CNYBDQYBKLTMQK-ZROIWOOFSA-N 0 0 274.328 1.648 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@H](C)[C@@]1(O)C=CC(=O)[C@]21C ZINC000004900011 170037955 /nfs/dbraw/zinc/03/79/55/170037955.db2.gz LLQCRTZROWMVOL-GRPXYMBPSA-N 0 0 262.305 1.390 40 30 CDEBRN CC(=O)O/N=C(\C)c1ccc(OC(C)=O)cc1OC(C)=O ZINC000005382215 170092557 /nfs/dbraw/zinc/09/25/57/170092557.db2.gz XKNOTTJVKKEVSQ-OVCLIPMQSA-N 0 0 293.275 1.824 40 30 CDEBRN C/C(=N/O)c1ccc(OCC(=O)N2CCCCC2)cc1O ZINC000005620775 170121133 /nfs/dbraw/zinc/12/11/33/170121133.db2.gz DNCDKVYYVCPBEN-WJDWOHSUSA-N 0 0 292.335 1.982 40 30 CDEBRN CCCCNC(=S)N/C=C1/C(=O)C=C(C)OC1=O ZINC000005855757 170147267 /nfs/dbraw/zinc/14/72/67/170147267.db2.gz ZAWWLEKAMKTXBX-CLFYSBASSA-N 0 0 268.338 1.164 40 30 CDEBRN COC(=O)c1ccc(-n2nnnc2SCC#N)cc1 ZINC000005914956 170154975 /nfs/dbraw/zinc/15/49/75/170154975.db2.gz GOVZDDPXXGKVKE-UHFFFAOYSA-N 0 0 275.293 1.065 40 30 CDEBRN CC(=CC(=O)Nc1cccc(C)c1C)NNC(N)=S ZINC000006491191 170206099 /nfs/dbraw/zinc/20/60/99/170206099.db2.gz OXIDOPDFTGMABS-CXUHLZMHSA-N 0 0 278.381 1.841 40 30 CDEBRN NC(=S)N/N=C/c1ccc(OC(F)(F)F)cn1 ZINC000006512962 170208277 /nfs/dbraw/zinc/20/82/77/170208277.db2.gz IJVCUZQRAIKSLE-LZWSPWQCSA-N 0 0 264.232 1.147 40 30 CDEBRN Cc1cnc(N=NCc2c(CO)cnc(C)c2O)s1 ZINC000006523510 170210036 /nfs/dbraw/zinc/21/00/36/170210036.db2.gz SEPXEWXFVXPIJQ-PJQLUOCWSA-N 0 0 278.337 1.799 40 30 CDEBRN CC(C)c1nnc(CNC(=O)c2cn[nH]n2)s1 ZINC000330931116 264096203 /nfs/dbraw/zinc/09/62/03/264096203.db2.gz SEBSWUYKJWTCFW-UHFFFAOYSA-N 0 0 252.303 1.284 40 30 CDEBRN CC1=CC(=O)/C(=C/NC(=S)c2ccccc2)C(=O)O1 ZINC000017221923 276177825 /nfs/dbraw/zinc/17/78/25/276177825.db2.gz DETOUNIUUUDFMZ-FLIBITNWSA-N 0 0 273.313 1.865 40 30 CDEBRN C=CCNC(=O)N1CC[C@H]2CC(=O)N(C(C)C)CC[C@H]2C1 ZINC000015673038 277864661 /nfs/dbraw/zinc/86/46/61/277864661.db2.gz ZIOPCWKTPVTTLN-KBPBESRZSA-N 0 0 293.411 1.851 40 30 biogenic,in-vitro CDEBRN N#CC1(C#N)[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C(N)=O ZINC000001643313 294780323 /nfs/dbraw/zinc/78/03/23/294780323.db2.gz UVWTVGYLRXETGV-MFKMUULPSA-N 0 0 270.679 1.466 40 30 CDEBRN N#C[C@@]12C(=N)O[C@]3(CCCCC[C@@H]13)OCC2(C#N)C#N ZINC000005069159 303165576 /nfs/dbraw/zinc/16/55/76/303165576.db2.gz HOQAFHDNCGYPQY-BPNCWPANSA-N 0 0 270.292 1.844 40 30 CDEBRN CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@](C)(O)[C@H]1CC=C(C)C ZINC001772591238 1159179042 /nfs/dbraw/zinc/17/90/42/1159179042.db2.gz NABYIJSMHAFYTF-KSYCFECVSA-N 0 0 296.363 1.426 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(OC)cc2)[C@]1(C#N)C=O ZINC000218079535 333126540 /nfs/dbraw/zinc/12/65/40/333126540.db2.gz IAEBYKKIMNFTHD-MJBXVCDLSA-N 0 0 293.344 1.305 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@]2(C#N)COC)cc1 ZINC000218367651 333131464 /nfs/dbraw/zinc/13/14/64/333131464.db2.gz BMQOUGUGTFEICB-QLFBSQMISA-N 0 0 293.388 1.916 40 30 CDEBRN CCNC(=S)N/N=C/c1ccccc1OCC(=O)OC ZINC000005979476 482651024 /nfs/dbraw/zinc/65/10/24/482651024.db2.gz CZAUHHRHMHMCAS-OVCLIPMQSA-N 0 0 295.364 1.056 40 30 CDEBRN O=c1[nH]cnc2nc(NN=Cc3c[nH]c4ccccc34)[nH]c21 ZINC000006694777 527445708 /nfs/dbraw/zinc/44/57/08/527445708.db2.gz BSJQGKGMBFOBOZ-NGYBGAFCSA-N 0 0 293.290 1.574 40 30 CDEBRN CCOC(=O)C(=NNc1ccc(Cl)cc1)C(=O)C#N ZINC001554503644 964981341 /nfs/dbraw/zinc/98/13/41/964981341.db2.gz ZHRLJPWPTLDLCJ-LFIBNONCSA-N 0 0 279.683 1.764 40 30 CDEBRN CCOC(=O)C(=NNc1cccc(C)c1)C(=O)C#N ZINC001554503342 964981998 /nfs/dbraw/zinc/98/19/98/964981998.db2.gz GBTZLDNLFZXQLU-FOWTUZBSSA-N 0 0 259.265 1.419 40 30 CDEBRN CCOC(=O)[C@@H]1CC[C@H](Cc2cccc(C#N)c2)N1 ZINC001537961485 969667115 /nfs/dbraw/zinc/66/71/15/969667115.db2.gz BBCVRGGATIOAIN-KGLIPLIRSA-N 0 0 258.321 1.784 40 30 CDEBRN C=CCOC(=O)N1CCCC[C@@H]1C(=O)N(C)OC ZINC000095951512 185040269 /nfs/dbraw/zinc/04/02/69/185040269.db2.gz UWSDEULJPYCDNE-SNVBAGLBSA-N 0 0 256.302 1.183 40 30 CDEBRN C=CCN1CCC2(CCN(C(=O)c3cccnc3)CC2)C1=O ZINC000096046828 185072665 /nfs/dbraw/zinc/07/26/65/185072665.db2.gz SHPDUTUGSHSJCR-UHFFFAOYSA-N 0 0 299.374 1.722 40 30 CDEBRN O=C1CN(c2ccccc2)C(=O)CN1/N=C/c1ccco1 ZINC000001611018 355942302 /nfs/dbraw/zinc/94/23/02/355942302.db2.gz HGOVUVRORPKWHV-CXUHLZMHSA-N 0 0 283.287 1.489 40 30 CDEBRN C/C(=N/NC(=S)N1C[C@@H](C)O[C@@H](C)C1)c1ncccn1 ZINC000017142498 356455868 /nfs/dbraw/zinc/45/58/68/356455868.db2.gz ZMEGJZLLEJEIKR-KSFOHEBASA-N 0 0 293.396 1.184 40 30 CDEBRN Cc1nc(N[C@H]2CCS(=O)(=O)C2)c(Cl)cc1C#N ZINC000290893324 358718744 /nfs/dbraw/zinc/71/87/44/358718744.db2.gz DDSMFETUECRMNE-VIFPVBQESA-N 0 0 285.756 1.514 40 30 CDEBRN CCCCCCCCNC(=S)NN1CCN(C)CC1 ZINC000100980505 358838617 /nfs/dbraw/zinc/83/86/17/358838617.db2.gz KIWXYKRJRLSUSI-UHFFFAOYSA-N 0 0 286.489 1.973 40 30 CDEBRN C#CCNC(=O)Nc1c[nH]c2cc(OC)ccc2c1=O ZINC000013566015 366478864 /nfs/dbraw/zinc/47/88/64/366478864.db2.gz QBRHAWHBOFDRFC-UHFFFAOYSA-N 0 0 271.276 1.291 40 30 CDEBRN C=CCNC(=O)CN1CCN(c2cccc(Cl)c2)CC1 ZINC000057712337 359108017 /nfs/dbraw/zinc/10/80/17/359108017.db2.gz WJRJUASORVOAAT-UHFFFAOYSA-N 0 0 293.798 1.764 40 30 CDEBRN COc1ccccc1COc1nn(C)c(N)c1C#N ZINC000225829571 359126972 /nfs/dbraw/zinc/12/69/72/359126972.db2.gz IENBFIUOOWHKGN-UHFFFAOYSA-N 0 0 258.281 1.462 40 30 CDEBRN COCCn1nc(Cc2cccc(F)c2)c(C#N)c1N ZINC000225837923 359399406 /nfs/dbraw/zinc/39/94/06/359399406.db2.gz YBKMUMDYEODPFT-UHFFFAOYSA-N 0 0 274.299 1.713 40 30 CDEBRN Cn1ccnc1Cn1c(C#N)cc(N)c1OC(C)(C)C ZINC000225875409 359626995 /nfs/dbraw/zinc/62/69/95/359626995.db2.gz HCKICCVUVMHLMW-UHFFFAOYSA-N 0 0 273.340 1.901 40 30 CDEBRN COC(=O)c1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000033447845 359720772 /nfs/dbraw/zinc/72/07/72/359720772.db2.gz ISALZAJMQISURN-MLPAPPSSSA-N 0 0 294.357 1.667 40 30 CDEBRN C=C(C)C1(Cc2ccccc2)C(=O)NC(=S)NC1=O ZINC000005426911 360788183 /nfs/dbraw/zinc/78/81/83/360788183.db2.gz HWCFGEQWSTZKOJ-UHFFFAOYSA-N 0 0 274.345 1.734 40 30 CDEBRN C=CCNC(=O)[C@H]1CCC(=O)N1Cc1c[nH]c2ccccc12 ZINC000223400756 361368645 /nfs/dbraw/zinc/36/86/45/361368645.db2.gz URPYCXGWSBNVRN-OAHLLOKOSA-N 0 0 297.358 1.961 40 30 CDEBRN CC(=O)C1=C(C)NC(=S)N[C@@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005296340 364831299 /nfs/dbraw/zinc/83/12/99/364831299.db2.gz XLBZKYKEQZOEIZ-GFCCVEGCSA-N 0 0 291.332 1.977 40 30 CDEBRN Cn1c2sc3c(c2c(N)c(C#N)c1=O)CC(C)(C)OC3 ZINC000028286660 375232724 /nfs/dbraw/zinc/23/27/24/375232724.db2.gz UGLFSQWAIIAOSI-UHFFFAOYSA-N 0 0 289.360 1.905 40 30 CDEBRN C=CCn1c(SCCCC)nc2c1c(=O)[nH]c(=O)n2C ZINC000003043683 375518270 /nfs/dbraw/zinc/51/82/70/375518270.db2.gz HVGQFNFIVLDENI-UHFFFAOYSA-N 0 0 294.380 1.502 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218356238 375819733 /nfs/dbraw/zinc/81/97/33/375819733.db2.gz OSFJCHDPAGYDAK-NEPJUHHUSA-N 0 0 278.308 1.760 40 30 CDEBRN O=C1C=C(Br)C(=O)C(Br)=C1 ZINC000001566672 296313635 /nfs/dbraw/zinc/31/36/35/296313635.db2.gz FGHCYIPZQUMLRQ-UHFFFAOYSA-N 0 0 265.888 1.696 40 30 CDEBRN Nc1cc(=O)[nH]c(S[C@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)n1 ZINC000016383475 262025200 /nfs/dbraw/zinc/02/52/00/262025200.db2.gz MWZNVPBYSQDEGO-NQAOLSAOSA-N 0 0 266.326 1.073 40 30 CDEBRN O=[N+]([O-])c1ccc(Cl)c(/C=N/n2cnnc2)c1 ZINC000001473610 285116432 /nfs/dbraw/zinc/11/64/32/285116432.db2.gz BXQQSGSTECUGAK-YIXHJXPBSA-N 0 0 251.633 1.722 40 30 CDEBRN CCOC(=O)C1(O)CCN(Cc2cccc(C#N)c2)CC1 ZINC000081017700 177755549 /nfs/dbraw/zinc/75/55/49/177755549.db2.gz WAJRYMHUZSSTHV-UHFFFAOYSA-N 0 0 288.347 1.448 40 30 CDEBRN CC(C)Oc1cncc(C(=O)N2CC[C@@H]3O[C@@H]3C2)c1 ZINC000242701756 390415486 /nfs/dbraw/zinc/41/54/86/390415486.db2.gz WOHJUKWFYCYWRY-QWHCGFSZSA-N 0 0 262.309 1.482 40 30 CDEBRN O=C(/C=C/c1ccccc1F)ON1C(=O)CCC1=O ZINC000097940155 390509294 /nfs/dbraw/zinc/50/92/94/390509294.db2.gz SOYHKSBOGQBWMJ-VMPITWQZSA-N 0 0 263.224 1.446 40 30 CDEBRN Cc1[n-]n(-c2ccccc2)c(=O)c1-[n+]1ccccc1 ZINC000100988551 390452775 /nfs/dbraw/zinc/45/27/75/390452775.db2.gz PEJGBRMQDFIIKT-CQSZACIVSA-N 0 0 252.297 1.938 40 30 CDEBRN CCOC(=O)N1CCN([C@@H]2CCC/C2=N/O)CC1 ZINC000100986911 285816940 /nfs/dbraw/zinc/81/69/40/285816940.db2.gz GKZWZULLEAQWRI-COVOJHCQSA-N 0 0 255.318 1.143 40 30 CDEBRN COc1cccc(-c2nc3n(c(=O)c2C#N)CCS3)c1 ZINC000014608389 286438735 /nfs/dbraw/zinc/43/87/35/286438735.db2.gz CLVAKHJONCOXHY-UHFFFAOYSA-N 0 0 285.328 1.896 40 30 CDEBRN COc1cc(/C=N/n2cnnc2)cc([N+](=O)[O-])c1OC ZINC000006180844 170181067 /nfs/dbraw/zinc/18/10/67/170181067.db2.gz SRHMQPYOGXGFEX-LHHJGKSTSA-N 0 0 277.240 1.086 40 30 CDEBRN COC(=O)C[C@H]1C=C[C@@H](OC)[C@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 ZINC000008652644 170343946 /nfs/dbraw/zinc/34/39/46/170343946.db2.gz DEIUXVUBWRMALS-AEKOTVAKSA-N 0 0 292.331 1.471 40 30 CDEBRN Cc1nnc([C@H]2CCN(c3ccc(C#N)cn3)C2)o1 ZINC000049171275 175466553 /nfs/dbraw/zinc/46/65/53/175466553.db2.gz XCHNDCIWDBDBFM-NSHDSACASA-N 0 0 255.281 1.639 40 30 biogenic,in-vitro CDEBRN CS(=O)(=O)[C@H]1CCC[C@@H](Nc2nccnc2C#N)C1 ZINC000077235644 177236859 /nfs/dbraw/zinc/23/68/59/177236859.db2.gz VHZLSHNCOGJVTD-ZJUUUORDSA-N 0 0 280.353 1.116 40 30 CDEBRN N#C[C@@H]1CCCC[C@@H]1OC(=O)CCN1CCCC1=O ZINC000078612088 177360059 /nfs/dbraw/zinc/36/00/59/177360059.db2.gz UUUQMXRSPYBXME-RYUDHWBXSA-N 0 0 264.325 1.624 40 30 CDEBRN Cc1nccc(NC(=O)N2CCC[C@H](n3cncn3)C2)n1 ZINC000330143894 228049493 /nfs/dbraw/zinc/04/94/93/228049493.db2.gz ZGEBQEKBWFMTNL-NSHDSACASA-N 0 0 287.327 1.259 40 30 CDEBRN CC1=CC(=O)/C(=C\NC(=S)Nc2ccccc2)C(=O)O1 ZINC000104301020 275907124 /nfs/dbraw/zinc/90/71/24/275907124.db2.gz WFCBGIXUOYIBTL-DHZHZOJOSA-N 0 0 288.328 1.887 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@H](C)[C@H]3C=CC(=O)[C@]3(C)[C@@H](O)[C@@H]12 ZINC000004982971 277812161 /nfs/dbraw/zinc/81/21/61/277812161.db2.gz ZVLOPMNVFLSSAA-YTVQVCTDSA-N 0 0 262.305 1.246 40 30 CDEBRN N#CCC[C@H](CC#N)N1CCN([C@@H](CC#N)CCC#N)CC1 ZINC000019365445 294807607 /nfs/dbraw/zinc/80/76/07/294807607.db2.gz LGQVPACUGWLKCJ-HZPDHXFCSA-N 0 0 298.394 1.776 40 30 CDEBRN N#C[C@H]1CCC[C@@H](C#N)N1CN1[C@@H](C#N)CCC[C@H]1C#N ZINC000019328114 303167091 /nfs/dbraw/zinc/16/70/91/303167091.db2.gz LUUNTDPLVOCMFP-NMWPEEMBSA-N 0 0 282.351 1.484 40 30 CDEBRN Cc1nc(C#N)c(C#N)n1Cc1nnsc1Cl ZINC000155235517 323212041 /nfs/dbraw/zinc/21/20/41/323212041.db2.gz SHQYTMYVZCLFMG-UHFFFAOYSA-N 0 0 264.701 1.488 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)CO ZINC000218398687 329372619 /nfs/dbraw/zinc/37/26/19/329372619.db2.gz RDPXUKRCBHHIDC-XQQFMLRXSA-N 0 0 283.324 1.228 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@H]2C=O)cc1 ZINC000218611853 333133934 /nfs/dbraw/zinc/13/39/34/333133934.db2.gz DOMIWJIYVUDXMQ-UPJWGTAASA-N 0 0 252.335 1.575 40 30 CDEBRN C[C@@]1(N2CCCCC2)C[C@@]2(O)C(=[N+]1[O-])CCC/C2=N\O ZINC000100633960 534272972 /nfs/dbraw/zinc/27/29/72/534272972.db2.gz DPWDKYYZDRKCND-YDKPKVKMSA-N 0 0 281.356 1.289 40 30 CDEBRN C=C(C)COC(=O)c1sccc1-n1cnnn1 ZINC000058938969 518609094 /nfs/dbraw/zinc/60/90/94/518609094.db2.gz DXWHNPGHRPRHST-UHFFFAOYSA-N 0 0 250.283 1.457 40 30 CDEBRN C=CCN(CC=C)C(=O)[C@@H]1[C@H]2C[C@H]3OC(=O)[C@H]1[C@H]3C2 ZINC000005351986 518767090 /nfs/dbraw/zinc/76/70/90/518767090.db2.gz MOOWMUNTBJBNOB-MLGHIDQZSA-N 0 0 261.321 1.385 40 30 CDEBRN CS(=O)(=O)OCc1ccc(Br)cc1 ZINC000038222779 525231060 /nfs/dbraw/zinc/23/10/60/525231060.db2.gz MWYGZNDEZYRDCC-UHFFFAOYSA-N 0 0 265.128 1.925 40 30 CDEBRN S=C(N=NCc1ccncc1)NN=Cc1ccncc1 ZINC000033748603 526382159 /nfs/dbraw/zinc/38/21/59/526382159.db2.gz DJONJRVHXNPXKC-ZAGBYUSBSA-N 0 0 284.348 1.720 40 30 CDEBRN CCC/C(Cl)=N\OC(=O)NN1CCN(C)CC1 ZINC000097962893 528978054 /nfs/dbraw/zinc/97/80/54/528978054.db2.gz DEJFJMBJSHIMFJ-UKTHLTGXSA-N 0 0 262.741 1.227 40 30 CDEBRN COc1cc(/C=C2/C(C)=NOC2=O)ccc1OCC#N ZINC000096193648 835866687 /nfs/dbraw/zinc/86/66/87/835866687.db2.gz UYVZFLQQUASTRB-XFFZJAGNSA-N 0 0 272.260 1.914 40 30 CDEBRN N#CC(=O)C(=NNc1cccc(Cl)c1)C(=O)C#N ZINC001554503643 964980945 /nfs/dbraw/zinc/98/09/45/964980945.db2.gz ZHQKWJIWCZCPBP-UHFFFAOYSA-N 0 0 260.640 1.293 40 30 CDEBRN C=CCN1CC[C@@]2(CCCN(C(=O)c3cccnc3)C2)C1=O ZINC000096073979 185088872 /nfs/dbraw/zinc/08/88/72/185088872.db2.gz UYCJZRWGZBKNBT-QGZVFWFLSA-N 0 0 299.374 1.722 40 30 CDEBRN Cc1nccc(NC(=O)N[C@H]2CCc3c[nH]nc3C2)n1 ZINC000330147303 362161921 /nfs/dbraw/zinc/16/19/21/362161921.db2.gz INIPIOGDNFZEOW-JTQLQIEISA-N 0 0 272.312 1.392 40 30 CDEBRN CCN(C[C@H](C)C#N)C(=O)CN1CCO[C@H]2CCC[C@@H]21 ZINC000079354356 362164470 /nfs/dbraw/zinc/16/44/70/362164470.db2.gz SKBOIZIHVYFVSF-RDBSUJKOSA-N 0 0 279.384 1.248 40 30 CDEBRN CC(=O)C(=NNc1ccc(Cl)c([N+](=O)[O-])c1)C(N)=O ZINC000000587964 355918464 /nfs/dbraw/zinc/91/84/64/355918464.db2.gz YTLOPLNLIHIWOR-ZROIWOOFSA-N 0 0 284.659 1.090 40 30 CDEBRN CCC1N=NC(=S)N1N=Cc1ccc(OC(C)=O)cc1 ZINC000408858219 363598208 /nfs/dbraw/zinc/59/82/08/363598208.db2.gz NPUVWKIGEFVEBM-RIYZIHGNSA-N 0 0 290.348 1.937 40 30 CDEBRN CCn1nc(OCc2ccccc2OC)c(C#N)c1N ZINC000225830322 359129560 /nfs/dbraw/zinc/12/95/60/359129560.db2.gz SSVHNAMBCODSNV-UHFFFAOYSA-N 0 0 272.308 1.944 40 30 CDEBRN Cc1cccc(NC(=N)Nc2ncccc2[N+](=O)[O-])n1 ZINC000225240064 359565228 /nfs/dbraw/zinc/56/52/28/359565228.db2.gz XLDKHGPPMKSKLU-UHFFFAOYSA-N 0 0 272.268 1.752 40 30 CDEBRN NC(=O)NOC(=O)c1cc(Cl)nc(Cl)c1 ZINC000002576656 360580115 /nfs/dbraw/zinc/58/01/15/360580115.db2.gz JWBKVFLTSOPDSZ-UHFFFAOYSA-N 0 0 250.041 1.129 40 30 CDEBRN C=C(C)CN1CCN(S(=O)(=O)c2ccc(C)cc2)CC1 ZINC000028051498 364846178 /nfs/dbraw/zinc/84/61/78/364846178.db2.gz GOPYGMZXRBVDRR-UHFFFAOYSA-N 0 0 294.420 1.877 40 30 CDEBRN COc1ccccc1[C@@H](C#N)NC(=O)Cc1c(C)n[nH]c1C ZINC000225539653 375159935 /nfs/dbraw/zinc/15/99/35/375159935.db2.gz HNCJDRVZZDONMF-CQSZACIVSA-N 0 0 298.346 1.959 40 30 CDEBRN CCn1nnnc1NC(=O)c1ccc(OC)c([N+](=O)[O-])c1 ZINC000000514921 169660209 /nfs/dbraw/zinc/66/02/09/169660209.db2.gz UMZQRQFVKWSKRA-UHFFFAOYSA-N 0 0 292.255 1.246 40 30 CDEBRN N#C[C@@H]1CCC2(CN1Cc1ccccc1)OCCO2 ZINC000033359470 390389584 /nfs/dbraw/zinc/38/95/84/390389584.db2.gz GSRMGPHDKVTGIE-AWEZNQCLSA-N 0 0 258.321 1.918 40 30 CDEBRN C=CCN1C(=O)C[C@H]2[C@H]1CCN2Cc1csc(C)n1 ZINC000096245851 390984274 /nfs/dbraw/zinc/98/42/74/390984274.db2.gz VGAYUIJMRGYYBB-OLZOCXBDSA-N 0 0 277.393 1.813 40 30 CDEBRN N#CC1(C#N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217995511 130764993 /nfs/dbraw/zinc/76/49/93/130764993.db2.gz NHWHCEXOWCZCHW-JTQLQIEISA-N 0 0 266.709 1.920 40 30 CDEBRN CCOC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1cccc(F)c1 ZINC000252516688 392798166 /nfs/dbraw/zinc/79/81/66/392798166.db2.gz VXUOCSCKCWWYRI-MGPQQGTHSA-N 0 0 297.351 1.883 40 30 CDEBRN C#CC[C@@H](C)OC(=O)[C@H]1[C@H]2C[C@@](C)(C[C@@H]1C)OC2=O ZINC000217383297 392958864 /nfs/dbraw/zinc/95/88/64/392958864.db2.gz OBVSWDKFQWVQOD-SVALRNSISA-N 0 0 264.321 1.919 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)CO)cc1 ZINC000225653108 393196759 /nfs/dbraw/zinc/19/67/59/393196759.db2.gz GYBJZYMZHPDJAM-ILXRZTDVSA-N 0 0 293.388 1.652 40 30 CDEBRN COC1(OC)N=C(N)[C@@]2(C#N)[C@@H](c3ccc(C)cc3)[C@]21C#N ZINC000057567597 292127655 /nfs/dbraw/zinc/12/76/55/292127655.db2.gz JNHCIKVGMVQAGZ-BPLDGKMQSA-N 0 0 296.330 1.430 40 30 CDEBRN COC(=O)c1ccc(C=NN2C(=S)N=NC2C)cc1 ZINC000005410252 170095462 /nfs/dbraw/zinc/09/54/62/170095462.db2.gz VWJAJTGTCWVBFB-NTUHNPAUSA-N 0 0 276.321 1.544 40 30 CDEBRN C=CCNC(=S)NN=C(c1ccccn1)c1ccccn1 ZINC000005600917 170118312 /nfs/dbraw/zinc/11/83/12/170118312.db2.gz CNLFYLAQQOXGFU-UHFFFAOYSA-N 0 0 297.387 1.879 40 30 CDEBRN C=CCn1nnnc1NCc1cccc(OCC)c1 ZINC000007601914 170292638 /nfs/dbraw/zinc/29/26/38/170292638.db2.gz WHUGLURINZGHMP-UHFFFAOYSA-N 0 0 259.313 1.870 40 30 CDEBRN C=C(C)CN1CCN(C(=O)c2cc(CCC)n[nH]2)CC1 ZINC000072398273 176396500 /nfs/dbraw/zinc/39/65/00/176396500.db2.gz MPPNHPDYWXWITN-UHFFFAOYSA-N 0 0 276.384 1.696 40 30 CDEBRN Cc1nc2ccccc2nc1-c1ncnc(N)c1C#N ZINC000016265562 279129801 /nfs/dbraw/zinc/12/98/01/279129801.db2.gz PFZVNZDICYMNQX-UHFFFAOYSA-N 0 0 262.276 1.849 40 30 CDEBRN Cc1cc(C)n(-c2nncn2/N=C/c2ccco2)n1 ZINC000003157224 280441861 /nfs/dbraw/zinc/44/18/61/280441861.db2.gz SPQFJWUSAXBSHJ-VGOFMYFVSA-N 0 0 256.269 1.556 40 30 CDEBRN CC1=CC(=O)C2=C(C)C[C@@H](O)[C@H]3[C@@H](C)C(=O)O[C@H]3[C@@H]12 ZINC000000487937 281669724 /nfs/dbraw/zinc/66/97/24/281669724.db2.gz YMUOZXZDDBRJEP-WLWLIVMJSA-N 0 0 262.305 1.390 40 30 CDEBRN O=[N+]([O-])c1ccccc1S(=O)(=O)/N=C1\CCCCO1 ZINC000104065617 304809281 /nfs/dbraw/zinc/80/92/81/304809281.db2.gz MPMXWKMDXNZCIR-VAWYXSNFSA-N 0 0 284.293 1.883 40 30 CDEBRN N#CCn1cc(/C=N/n2cnnc2)c2ccccc21 ZINC000006548895 482652058 /nfs/dbraw/zinc/65/20/58/482652058.db2.gz KYZWBVINBZZGSK-REZTVBANSA-N 0 0 250.265 1.639 40 30 CDEBRN CC#CCN(C)S(=O)(=O)c1cn(C)nc1C1CCCC1 ZINC000907212544 627576448 /nfs/dbraw/zinc/57/64/48/627576448.db2.gz GNMOYKANCMRZKO-UHFFFAOYSA-N 0 0 295.408 1.722 40 30 CDEBRN CCOC(=O)C(N=Nc1cccc(F)c1)C(=O)OCC ZINC000103550899 1174681923 /nfs/dbraw/zinc/68/19/23/1174681923.db2.gz CAFVLRUJNUGQMR-UHFFFAOYSA-N 0 0 282.271 1.720 40 30 CDEBRN Cn1c2nncn2c(-c2ccccc2F)c(C#N)c1=O ZINC000032188898 342548017 /nfs/dbraw/zinc/54/80/17/342548017.db2.gz LBQHRJBEXNWLQO-UHFFFAOYSA-N 0 0 269.239 1.106 40 30 CDEBRN COC(=O)[C@@H](c1cccc(C#N)c1)N(C)Cc1ncnn1C ZINC000083216713 178357329 /nfs/dbraw/zinc/35/73/29/178357329.db2.gz AOHPCUMESMNYTN-CQSZACIVSA-N 0 0 299.334 1.033 40 30 CDEBRN CCNC(=S)N/N=C/c1cc(Cl)cc(OC)c1O ZINC000108045412 348761568 /nfs/dbraw/zinc/76/15/68/348761568.db2.gz PMJRYEPECSTMTL-MKMNVTDBSA-N 0 0 287.772 1.872 40 30 CDEBRN C=C(C)CNC(=O)NCc1c(C)nn(C)c1OC ZINC000156639996 351543292 /nfs/dbraw/zinc/54/32/92/351543292.db2.gz AROJKFQBEHNOST-UHFFFAOYSA-N 0 0 252.318 1.112 40 30 CDEBRN O=C1C=CC(=O)C1(Br)Br ZINC000001595507 355940943 /nfs/dbraw/zinc/94/09/43/355940943.db2.gz KLJUSYWXYFXFLM-UHFFFAOYSA-N 0 0 253.877 1.181 40 30 CDEBRN Cc1cnc(/C=N/NC(N)=S)c2cccc(N)c12 ZINC000013542654 356348610 /nfs/dbraw/zinc/34/86/10/356348610.db2.gz CKVSOKYEBQAXKF-OMCISZLKSA-N 0 0 259.338 1.293 40 30 CDEBRN CNC(=S)NN=CC(C)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000017063217 356453230 /nfs/dbraw/zinc/45/32/30/356453230.db2.gz GCFPKZRGFCISLS-GUZOQHLSSA-N 0 0 294.340 1.462 40 30 CDEBRN C=CCNC1=C(NC(C)=O)C(=O)c2ccccc2C1=O ZINC000031648411 356767555 /nfs/dbraw/zinc/76/75/55/356767555.db2.gz PNGZAXIAGZXAOI-UHFFFAOYSA-N 0 0 270.288 1.189 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@@H]1CC[C@]1(C)O[C@]13CC[C@@](C)(O)[C@H]23 ZINC000299817557 357172085 /nfs/dbraw/zinc/17/20/85/357172085.db2.gz IFWNFKWDSMXFLK-MCXFBTIWSA-N 0 0 264.321 1.567 40 30 biogenic,in-vitro CDEBRN C[C@]1(N2CCCCC2)C[C@]2(O)C(=[N+]1[O-])CCC/C2=N\O ZINC000019319748 358055668 /nfs/dbraw/zinc/05/56/68/358055668.db2.gz DPWDKYYZDRKCND-XPPKJQKXSA-N 0 0 281.356 1.289 40 30 CDEBRN O=C1COC(CO)=CC1=CNNc1ccc([N+](=O)[O-])cn1 ZINC000100525833 358831660 /nfs/dbraw/zinc/83/16/60/358831660.db2.gz HPLJDMPYMGWYQM-AVLNIGHMSA-N 0 0 292.251 1.310 40 30 CDEBRN C#CCOCNC(=S)Nc1ccc(OC)cc1 ZINC000003159057 359058232 /nfs/dbraw/zinc/05/82/32/359058232.db2.gz FPMQJJSFDFGGGD-UHFFFAOYSA-N 0 0 250.323 1.589 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217974104 360528204 /nfs/dbraw/zinc/52/82/04/360528204.db2.gz UDLJNBRUSOUZER-DGCLKSJQSA-N 0 0 279.317 1.306 40 30 CDEBRN CC(C)(C(=O)NCC1=CCCOC1)N1CCOCC1 ZINC000329317400 361477327 /nfs/dbraw/zinc/47/73/27/361477327.db2.gz FHWCRKGFEGTNBY-UHFFFAOYSA-N 0 0 268.357 1.400 40 30 CDEBRN CS(=O)(=O)N1CC[C@H](c2nc3cc(C#N)ccc3[nH]2)C1 ZINC000049168774 361534675 /nfs/dbraw/zinc/53/46/75/361534675.db2.gz OCUIVVDRAFQTHK-JTQLQIEISA-N 0 0 290.348 1.183 40 30 biogenic,in-vitro CDEBRN O=C(Nc1ccccc1)ON1C(=O)[C@@H]2[C@@H]3C=C[C@@H](C3)[C@@H]2C1=O ZINC000104077710 364795913 /nfs/dbraw/zinc/79/59/13/364795913.db2.gz APMPWZLHBSIXJQ-NIFPGPBJSA-N 0 0 298.298 1.957 40 30 CDEBRN O=C(Nc1ccccc1)ON1C(=O)[C@H]2[C@H]3C=C[C@H](C3)[C@@H]2C1=O ZINC000104077714 364796128 /nfs/dbraw/zinc/79/61/28/364796128.db2.gz APMPWZLHBSIXJQ-LFSVMHDDSA-N 0 0 298.298 1.957 40 30 CDEBRN CNC(=S)N/N=C1\c2ccccc2N(C(C)C)C1=O ZINC000006327555 364858263 /nfs/dbraw/zinc/85/82/63/364858263.db2.gz PVXJJCASASCIEM-RVDMUPIBSA-N 0 0 276.365 1.240 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)C1(C#N)C#N ZINC000218317067 365462735 /nfs/dbraw/zinc/46/27/35/365462735.db2.gz DMSOOTCJXPLFTR-MNOVXSKESA-N 0 0 280.736 1.884 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)C=O ZINC000225658733 375177674 /nfs/dbraw/zinc/17/76/74/375177674.db2.gz GDNJITHVQXPAJJ-FRRDWIJNSA-N 0 0 297.763 1.949 40 30 CDEBRN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218245334 375810220 /nfs/dbraw/zinc/81/02/20/375810220.db2.gz SIIZQNFVMYNENJ-RYUDHWBXSA-N 0 0 260.318 1.539 40 30 CDEBRN CCOC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000004217912 375926527 /nfs/dbraw/zinc/92/65/27/375926527.db2.gz NMBJAUXAKATWOR-UHFFFAOYSA-N 0 0 277.299 1.976 40 30 CDEBRN C=C(Br)CN1CCNC(=O)[C@H]1C(C)C ZINC000066666257 376511196 /nfs/dbraw/zinc/51/11/96/376511196.db2.gz AIFUVTHAAPWZGY-SECBINFHSA-N 0 0 261.163 1.351 40 30 CDEBRN C=CCN1C(=O)CC[C@H]2[C@@H]1CCN2Cc1nccn1C ZINC000096186252 378370579 /nfs/dbraw/zinc/37/05/79/378370579.db2.gz MYEYQFONWFYUAL-STQMWFEESA-N 0 0 274.368 1.171 40 30 CDEBRN CCS(=O)(=O)[C@H](C)/C(=N/O)c1cccc(N)c1 ZINC000096524526 256731467 /nfs/dbraw/zinc/73/14/67/256731467.db2.gz UALDRVLXOKXRFV-KXVPCBDSSA-N 0 0 256.327 1.270 40 30 CDEBRN C=CCOC[C@H]1Cn2ccnc2CN(C(=O)COCC)C1 ZINC000096187860 256805195 /nfs/dbraw/zinc/80/51/95/256805195.db2.gz LTIPKSSAPQUTPG-ZDUSSCGKSA-N 0 0 293.367 1.081 40 30 CDEBRN CC(=O)N1CCC[C@H](OS(=O)(=O)c2ccc(C)cc2)C1 ZINC000079436876 390422649 /nfs/dbraw/zinc/42/26/49/390422649.db2.gz UASNJLVSKXEKQF-ZDUSSCGKSA-N 0 0 297.376 1.711 40 30 CDEBRN C[C@@H](C1CC1)n1cc(NC(=O)N[C@H]2[C@@H]3COC[C@@H]32)cn1 ZINC000330326674 533370615 /nfs/dbraw/zinc/37/06/15/533370615.db2.gz KGQZCBCDDGZGLQ-HWNAMQAFSA-N 0 0 276.340 1.634 40 30 CDEBRN COc1cc(OC)c(OC)cc1COC[C@H]1CO1 ZINC000095096190 391166347 /nfs/dbraw/zinc/16/63/47/391166347.db2.gz VFUFDQXQRPGMOQ-JTQLQIEISA-N 0 0 254.282 1.628 40 30 CDEBRN Cc1nc(N[C@@H]2CCS(=O)(=O)C2)c(Cl)cc1C#N ZINC000290893320 391530432 /nfs/dbraw/zinc/53/04/32/391530432.db2.gz DDSMFETUECRMNE-SECBINFHSA-N 0 0 285.756 1.514 40 30 CDEBRN N#C[C@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218033455 130766107 /nfs/dbraw/zinc/76/61/07/130766107.db2.gz KOBXVIGDKABEQS-PMPSAXMXSA-N 0 0 298.367 1.847 40 30 CDEBRN COc1ccc(OC)c([C@H]2NC(=O)C(O)=C2C(C)=O)c1 ZINC000004453229 169968827 /nfs/dbraw/zinc/96/88/27/169968827.db2.gz GBDBHUXQUFADAY-GFCCVEGCSA-N 0 0 277.276 1.276 40 30 CDEBRN COc1ccc(/C(C)=N/NC(N)=S)cc1OC ZINC000004794960 170018206 /nfs/dbraw/zinc/01/82/06/170018206.db2.gz IQLBAZRLMZKISH-NTUHNPAUSA-N 0 0 253.327 1.261 40 30 CDEBRN COC(=O)[C@H](NC(=O)Cc1ccccc1)C(C)(C)S ZINC000005420101 170097373 /nfs/dbraw/zinc/09/73/73/170097373.db2.gz BAYIPFOZUWVTEH-LBPRGKRZSA-N 0 0 281.377 1.595 40 30 CDEBRN C=CC[NH2+][C@@H](CC(=O)Nc1ccc(F)cc1)C(=O)[O-] ZINC000005830726 170145122 /nfs/dbraw/zinc/14/51/22/170145122.db2.gz FKFHGTPYRFBJDT-NSHDSACASA-N 0 0 266.272 1.383 40 30 CDEBRN CC(C)COc1ccc(/C=N/NC(N)=S)cc1 ZINC000005834319 170145449 /nfs/dbraw/zinc/14/54/49/170145449.db2.gz UTJUKPPDVMBOAS-VGOFMYFVSA-N 0 0 251.355 1.889 40 30 CDEBRN CCOc1cc(C#N)cc(Br)c1OCC(N)=O ZINC000005953422 170161628 /nfs/dbraw/zinc/16/16/28/170161628.db2.gz GPHBOERLLOLTAD-UHFFFAOYSA-N 0 0 299.124 1.584 40 30 CDEBRN NC(=S)N/N=C/c1ccccc1Br ZINC000006132875 170178875 /nfs/dbraw/zinc/17/88/75/170178875.db2.gz IWCKHKPTELYTJL-VZUCSPMQSA-N 0 0 258.144 1.616 40 30 CDEBRN N#Cc1ccc(NC(=O)CSc2nccc(=O)[nH]2)cc1 ZINC000006813549 170245724 /nfs/dbraw/zinc/24/57/24/170245724.db2.gz HZJXMRJFFUKHLJ-UHFFFAOYSA-N 0 0 286.316 1.372 40 30 CDEBRN Nc1cccc(S(=O)(=O)OCC(F)(F)F)c1 ZINC000020155338 171038130 /nfs/dbraw/zinc/03/81/30/171038130.db2.gz OYWAGUUKUCWLGA-UHFFFAOYSA-N 0 0 255.217 1.536 40 30 CDEBRN O=C1CC(c2ccco2)CC(=O)C1=C1NCCS1 ZINC000020800968 171273372 /nfs/dbraw/zinc/27/33/72/171273372.db2.gz CUIGVLOMMQDPGF-UHFFFAOYSA-N 0 0 263.318 1.843 40 30 CDEBRN Cc1cc(C)n(CCNC(=O)c2cccc(C#N)c2)n1 ZINC000044158751 175147024 /nfs/dbraw/zinc/14/70/24/175147024.db2.gz AFXSVIJVRCFFGB-UHFFFAOYSA-N 0 0 268.320 1.802 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccnnc1 ZINC000096041518 276906009 /nfs/dbraw/zinc/90/60/09/276906009.db2.gz SXDIHSZDGVUUCG-BFHYXJOUSA-N 0 0 289.335 1.051 40 30 CDEBRN C=CCCC(=O)N1CCC2(CC(=O)N(CC)C2)CC1 ZINC000108530540 277826220 /nfs/dbraw/zinc/82/62/20/277826220.db2.gz GJCPKIOGTNZSGM-UHFFFAOYSA-N 0 0 264.369 1.814 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C=O ZINC000218462946 333132502 /nfs/dbraw/zinc/13/25/02/333132502.db2.gz IMLPHWDQHQIESY-XQQFMLRXSA-N 0 0 297.763 1.949 40 30 CDEBRN CCCS(=O)(=O)OCCN1C(=O)c2ccccc2C1=O ZINC000045929331 482455480 /nfs/dbraw/zinc/45/54/80/482455480.db2.gz TZRDLUOXXSXUSK-UHFFFAOYSA-N 0 0 297.332 1.039 40 30 CDEBRN CCCNc1nn(-c2cccc(OC)c2)nc1C#N ZINC000256047904 350908157 /nfs/dbraw/zinc/90/81/57/350908157.db2.gz PGMMRFXFPLXPFZ-UHFFFAOYSA-N 0 0 257.297 1.969 40 30 CDEBRN C=C(C)CNC(=O)NCCc1ccc(S(C)(=O)=O)cc1 ZINC000156608019 351537357 /nfs/dbraw/zinc/53/73/57/351537357.db2.gz MCMVXEAELGQZIE-UHFFFAOYSA-N 0 0 296.392 1.508 40 30 CDEBRN NC(=S)NNC1=CC(C(F)(F)F)(C(F)(F)F)OC1 ZINC000005566481 303353170 /nfs/dbraw/zinc/35/31/70/303353170.db2.gz WMMPKXLSVNHQSQ-CQPUUCJISA-N 0 0 295.208 1.459 40 30 CDEBRN COc1ccc2c(c1)[n+]([O-])c1cc(C#N)ccc1[n+]2[O-] ZINC000005541058 363243179 /nfs/dbraw/zinc/24/31/79/363243179.db2.gz LSKCHGRSCQXJHA-UHFFFAOYSA-N 0 0 267.244 1.140 40 30 CDEBRN Cc1nc(Cl)nc(Cl)c1COS(C)(=O)=O ZINC000001691227 355947589 /nfs/dbraw/zinc/94/75/89/355947589.db2.gz JCBWBVLBNPDZNS-UHFFFAOYSA-N 0 0 271.125 1.568 40 30 CDEBRN N=C1NC(=O)/C(=N\Nc2cccc([N+](=O)[O-])c2)S1 ZINC000004293287 356026646 /nfs/dbraw/zinc/02/66/46/356026646.db2.gz MEUJORXXJICOQP-MDWZMJQESA-N 0 0 265.254 1.118 40 30 CDEBRN COc1ccc([C@H]2NC(=O)N(N)C(C)=C2C(C)=O)cc1 ZINC000408731566 356136308 /nfs/dbraw/zinc/13/63/08/356136308.db2.gz NSCVVCQHRAKQAR-CYBMUJFWSA-N 0 0 275.308 1.498 40 30 CDEBRN COc1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1O ZINC000017014813 356451815 /nfs/dbraw/zinc/45/18/15/356451815.db2.gz QTLSIWUYSUDJOH-VGOFMYFVSA-N 0 0 274.280 1.239 40 30 CDEBRN N#CCN1CCCn2cnc(COCc3ccco3)c2C1 ZINC000096259986 358729632 /nfs/dbraw/zinc/72/96/32/358729632.db2.gz PZMNTRGQVHTXOD-UHFFFAOYSA-N 0 0 286.335 1.922 40 30 CDEBRN N#CCOC(=O)c1snnc1-c1cccs1 ZINC000223848448 359461692 /nfs/dbraw/zinc/46/16/92/359461692.db2.gz XKADZVVSKZASGK-UHFFFAOYSA-N 0 0 251.292 1.947 40 30 CDEBRN CO[C@H](C(=O)Nc1snc(C)c1C#N)C1CC1 ZINC000298560085 200469868 /nfs/dbraw/zinc/46/98/68/200469868.db2.gz GDTYBTHCDVIWSE-VIFPVBQESA-N 0 0 251.311 1.687 40 30 CDEBRN N#Cc1ccc(N)cc1OCCCN1CCOCC1 ZINC000031623749 365038336 /nfs/dbraw/zinc/03/83/36/365038336.db2.gz OVIRSRMKWVYCTG-UHFFFAOYSA-N 0 0 261.325 1.242 40 30 CDEBRN O=C(NCC#CCN1CCOCC1)Nc1cccs1 ZINC000075164904 367957490 /nfs/dbraw/zinc/95/74/90/367957490.db2.gz GCTKBEOFEJKZLW-UHFFFAOYSA-N 0 0 279.365 1.205 40 30 CDEBRN N#Cc1c(N)nc(N)nc1Nc1ccc(Cl)cc1 ZINC000001590456 369732497 /nfs/dbraw/zinc/73/24/97/369732497.db2.gz ODJSJQLIPYLGTJ-UHFFFAOYSA-N 0 0 260.688 1.910 40 30 CDEBRN CC(C)[C@H]1CN(C(=O)c2cnccc2C#N)CCCO1 ZINC000332195851 375013617 /nfs/dbraw/zinc/01/36/17/375013617.db2.gz ATEVBFBYVFPKLK-CQSZACIVSA-N 0 0 273.336 1.840 40 30 CDEBRN CN1C(=O)CCC12CCN(c1ccc(C#N)cn1)CC2 ZINC000096075393 375054510 /nfs/dbraw/zinc/05/45/10/375054510.db2.gz ZMCXMBANWHAELB-UHFFFAOYSA-N 0 0 270.336 1.544 40 30 CDEBRN CCOCCn1c(C#N)cc(N)c1N1CC[NH+](CC)CC1 ZINC000225870037 375221324 /nfs/dbraw/zinc/22/13/24/375221324.db2.gz OIVZTQUKKDPZRU-UHFFFAOYSA-N 0 0 291.399 1.120 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2ccccc2F)C(=O)NC1=S ZINC000222938780 541999823 /nfs/dbraw/zinc/99/98/23/541999823.db2.gz AXWBEZCFYKGXEG-CSKARUKUSA-N 0 0 290.319 1.638 40 30 CDEBRN CCOC(=O)[C@]1(C#N)CC[C@@H](S(=O)(=O)CC)C1 ZINC000217943804 375765980 /nfs/dbraw/zinc/76/59/80/375765980.db2.gz PFZKIOQZKIKZRB-MWLCHTKSSA-N 0 0 259.327 1.047 40 30 CDEBRN COC[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217985937 375772154 /nfs/dbraw/zinc/77/21/54/375772154.db2.gz WOLQNBZCYSJKOI-QWHCGFSZSA-N 0 0 265.334 1.697 40 30 CDEBRN N#Cc1ncccc1N1CC[C@@](O)(C(F)(F)F)C1 ZINC000310892450 295001410 /nfs/dbraw/zinc/00/14/10/295001410.db2.gz YOEJIEVGCRPEND-JTQLQIEISA-N 0 0 257.215 1.457 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccncc1 ZINC000409342178 285211403 /nfs/dbraw/zinc/21/14/03/285211403.db2.gz AIXIJKKIOXRNRO-UHFFFAOYSA-N 0 0 266.260 1.379 40 30 CDEBRN N#Cc1cccc(CS(=O)(=O)OCC(F)(F)F)c1 ZINC000071891042 390141611 /nfs/dbraw/zinc/14/16/11/390141611.db2.gz CDKPYMQJHJWQAJ-UHFFFAOYSA-N 0 0 279.239 1.967 40 30 CDEBRN CCNC(=O)CCCC(=O)[C@@H](C#N)c1nc(C)cc(C)n1 ZINC000076821103 390946268 /nfs/dbraw/zinc/94/62/68/390946268.db2.gz CAXNVYKEYIKRAY-GFCCVEGCSA-N 0 0 288.351 1.576 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)c1ccc[nH]1 ZINC000096249993 390984167 /nfs/dbraw/zinc/98/41/67/390984167.db2.gz XKYGKYZMSZRJBJ-NWANDNLSSA-N 0 0 290.363 1.837 40 30 CDEBRN O=C(NCC1=CCCOC1)N1CCC[C@@H]1CCO ZINC000329715340 391093385 /nfs/dbraw/zinc/09/33/85/391093385.db2.gz UVYDWQRLRQXVKB-GFCCVEGCSA-N 0 0 254.330 1.094 40 30 CDEBRN Cc1ccc(C(=O)C2=C3NCCN3[C@](C)(O)CC2)cc1 ZINC000034524372 391921528 /nfs/dbraw/zinc/92/15/28/391921528.db2.gz RLDRWTUQSBMBCR-MRXNPFEDSA-N 0 0 272.348 1.797 40 30 CDEBRN CCO[C@@H]1CC[C@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000005640473 286216680 /nfs/dbraw/zinc/21/66/80/286216680.db2.gz UFCOYCYLNQWKCJ-VXGBXAGGSA-N 0 0 270.292 1.458 40 30 CDEBRN O=S(=O)(N/N=C/c1ccccn1)c1ccccc1 ZINC000003575013 169899084 /nfs/dbraw/zinc/89/90/84/169899084.db2.gz OOAGCZNUACLHJW-GXDHUFHOSA-N 0 0 261.306 1.394 40 30 CDEBRN CCn1c2ccccc2c([O-])c(/C=N/[C@H](C)C[NH3+])c1=O ZINC000005719480 170132968 /nfs/dbraw/zinc/13/29/68/170132968.db2.gz RPQCISVDJDWNNY-IYPWXLATSA-N 0 0 273.336 1.493 40 30 CDEBRN C=CCNC(=O)c1cc(NC(=O)c2ccco2)n(C)n1 ZINC000040745723 174391739 /nfs/dbraw/zinc/39/17/39/174391739.db2.gz SZEVTNJEYQDEFW-UHFFFAOYSA-N 0 0 274.280 1.181 40 30 CDEBRN COC[C@H](O)CNc1c(C#N)cnc2c(C)cc(F)cc21 ZINC000078267582 177329584 /nfs/dbraw/zinc/32/95/84/177329584.db2.gz VLQUFWWZRJUDFB-GFCCVEGCSA-N 0 0 289.310 1.973 40 30 CDEBRN CC[C@@H](C)n1nc(C(=O)N[C@](C)(C#N)COC)cc1C ZINC000330721587 264024536 /nfs/dbraw/zinc/02/45/36/264024536.db2.gz CBJAZCYZYZLYGI-QMTHXVAHSA-N 0 0 278.356 1.821 40 30 CDEBRN C[C@@H]1SC(/N=C/c2ccc(N(C)C)cc2)=NNC1=O ZINC000000041041 279070286 /nfs/dbraw/zinc/07/02/86/279070286.db2.gz HJCWHNGDEWZBJF-PFMRQGHBSA-N 0 0 276.365 1.694 40 30 CDEBRN CC(C)[C@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168792 280327322 /nfs/dbraw/zinc/32/73/22/280327322.db2.gz MQRBTEXTXJWNHF-GOEBONIOSA-N 0 0 275.348 1.488 40 30 CDEBRN NC(=S)NN=CC1C(=O)Nc2ccc(Cl)cc2C1=O ZINC000008648344 295199850 /nfs/dbraw/zinc/19/98/50/295199850.db2.gz WTSGGODUWSNKIN-LNKIKWGQSA-N 0 0 296.739 1.467 40 30 CDEBRN COCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1 ZINC000260825934 328070906 /nfs/dbraw/zinc/07/09/06/328070906.db2.gz VINKDIOTJOQQPQ-NSHDSACASA-N 0 0 262.357 1.825 40 30 CDEBRN N#Cc1cnc(N[C@@H]2CCCN(CCO)C2=O)c(Cl)c1 ZINC000133177929 323211082 /nfs/dbraw/zinc/21/10/82/323211082.db2.gz SLTPDHMFWHIYDC-LLVKDONJSA-N 0 0 294.742 1.002 40 30 CDEBRN Cc1cnc(C(=O)N[C@H](CC(N)=O)C2CCOCC2)cn1 ZINC000331033256 328474350 /nfs/dbraw/zinc/47/43/50/328474350.db2.gz JDVSZNQAASJFBX-LLVKDONJSA-N 0 0 292.339 1.810 40 30 CDEBRN Cc1ocnc1CNC(=O)N[C@H](C)c1cnn(C)c1 ZINC000329096103 534588224 /nfs/dbraw/zinc/58/82/24/534588224.db2.gz BOOTYRXLUIKGDS-MRVPVSSYSA-N 0 0 263.301 1.481 40 30 CDEBRN C[C@]12CCC(=O)C=C1CC[C@@H]1[C@H](O)CC[C@H](O)[C@@H]12 ZINC000254736429 362462300 /nfs/dbraw/zinc/46/23/00/362462300.db2.gz AOMIEBNQFOURPP-QMIVOQANSA-N 0 0 250.338 1.824 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218345446 366001143 /nfs/dbraw/zinc/00/11/43/366001143.db2.gz DQSOMZVKKZDCSQ-MNOVXSKESA-N 0 0 264.281 1.370 40 30 CDEBRN CC(C)(C)OC(=O)C[C@@H]1C[C@H](C=O)OC(C)(C)O1 ZINC000002576901 355975866 /nfs/dbraw/zinc/97/58/66/355975866.db2.gz JEFQIIXBSQLRTF-VHSXEESVSA-N 0 0 258.314 1.827 40 30 CDEBRN CNC(=O)O/N=C/c1cccc(/C=N/OC(=O)NC)c1 ZINC000001623437 355942935 /nfs/dbraw/zinc/94/29/35/355942935.db2.gz KIOYWXUNHNOSNB-BGPOSVGRSA-N 0 0 278.268 1.066 40 30 CDEBRN COc1ccc(N=NC2C(=O)OC(C)(C)OC2=O)cc1 ZINC000004293277 356026148 /nfs/dbraw/zinc/02/61/48/356026148.db2.gz ZYNUBEKCKMPPMR-UHFFFAOYSA-N 0 0 278.264 1.299 40 30 CDEBRN CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000408731772 356135848 /nfs/dbraw/zinc/13/58/48/356135848.db2.gz PQOXISBDKYOKQC-LLVKDONJSA-N 0 0 279.252 1.747 40 30 CDEBRN BrC(N=Nc1nnn[n-]1)c1ccccc1 ZINC000016998858 356450682 /nfs/dbraw/zinc/45/06/82/356450682.db2.gz YNRDIBOCUBLMIW-YFHOEESVSA-N 0 0 267.090 1.368 40 30 CDEBRN N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@@H]2CC=CCC2)C1 ZINC000225801271 358097942 /nfs/dbraw/zinc/09/79/42/358097942.db2.gz SMWFVFXVUYZPGO-OLZOCXBDSA-N 0 0 298.346 1.684 40 30 CDEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(OC)cc1)C(C)=O ZINC000222971174 358539669 /nfs/dbraw/zinc/53/96/69/358539669.db2.gz FMXBMOZFFJYJOL-GFCCVEGCSA-N 0 0 290.363 1.734 40 30 CDEBRN CCCCCCCCNC(=O)C(=O)NC[C@H]1CCCO1 ZINC000100992866 358839115 /nfs/dbraw/zinc/83/91/15/358839115.db2.gz BMTUGBAMWWNRAU-CYBMUJFWSA-N 0 0 284.400 1.758 40 30 CDEBRN COc1cccc(COc2nn(C)c(N)c2C#N)c1 ZINC000225829592 359126994 /nfs/dbraw/zinc/12/69/94/359126994.db2.gz OJQLEHDWPLQLEG-UHFFFAOYSA-N 0 0 258.281 1.462 40 30 CDEBRN N#Cc1cc(N)c(Cc2ccc(Cl)cc2)n1CC(N)=O ZINC000225857436 360576899 /nfs/dbraw/zinc/57/68/99/360576899.db2.gz YJYOLTDBQOGDRJ-UHFFFAOYSA-N 0 0 288.738 1.671 40 30 CDEBRN N#Cc1cc(N)c(N2CCCC2)n1C[C@@H]1CCCO1 ZINC000225864649 361420476 /nfs/dbraw/zinc/42/04/76/361420476.db2.gz GTOMVUFBOYYXFD-LBPRGKRZSA-N 0 0 260.341 1.721 40 30 CDEBRN C=CCSc1nc2c([nH]1)n(C)c(=O)n(C)c2=S ZINC000001621508 361466780 /nfs/dbraw/zinc/46/67/80/361466780.db2.gz QVQXYQSTADXLAR-UHFFFAOYSA-N 0 0 268.367 1.608 40 30 CDEBRN O=[N+]([O-])c1ccc(CN=Nc2ncccc2[N+](=O)[O-])o1 ZINC000409095177 363891609 /nfs/dbraw/zinc/89/16/09/363891609.db2.gz HHERPTVXVVGPTG-WUXMJOGZSA-N 0 0 277.196 1.937 40 30 CDEBRN COc1cc(C=NN2C(=O)CSC2=S)cc(OC)c1 ZINC000409329624 364035642 /nfs/dbraw/zinc/03/56/42/364035642.db2.gz GPMKNNPMSILVKA-MLPAPPSSSA-N 0 0 296.373 1.898 40 30 CDEBRN CCOC[C@]1(C#N)[C@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218407440 367589421 /nfs/dbraw/zinc/58/94/21/367589421.db2.gz GRZGBTZSNHDTCU-HZSPNIEDSA-N 0 0 297.351 1.883 40 30 CDEBRN COC(=O)COC(=O)N(CCC#N)Cc1ccccc1 ZINC000255188678 261353064 /nfs/dbraw/zinc/35/30/64/261353064.db2.gz KTKHQOZJBNKXDV-UHFFFAOYSA-N 0 0 276.292 1.712 40 30 CDEBRN C=CCNC(=S)c1c(N)c(C#N)c2ccccn21 ZINC000028616647 375287456 /nfs/dbraw/zinc/28/74/56/375287456.db2.gz GXYDKSUTLMOPAS-UHFFFAOYSA-N 0 0 256.334 1.844 40 30 CDEBRN C=CCN1CCN(C(=O)c2cnccn2)Cc2cccnc21 ZINC000096198886 378370975 /nfs/dbraw/zinc/37/09/75/378370975.db2.gz JPLGUUWYWRVOGE-UHFFFAOYSA-N 0 0 295.346 1.520 40 30 CDEBRN NC(=O)N1CC[C@H](NC(=O)c2cccc(F)c2F)C1 ZINC000330775137 335041945 /nfs/dbraw/zinc/04/19/45/335041945.db2.gz RTHWOYHJEIBTIT-ZETCQYMHSA-N 0 0 269.251 1.836 40 30 CDEBRN C=CCN1C(=O)C(=O)N(Cc2ccc3c(c2)CCC3)C1=O ZINC000079358835 378423915 /nfs/dbraw/zinc/42/39/15/378423915.db2.gz NVOJLUOPHHXBSD-UHFFFAOYSA-N 0 0 284.315 1.652 40 30 CDEBRN O=[N+]([O-])c1ccc(/C=N/NC2=CS(=O)(=O)C=C2)cc1 ZINC000001592644 285108474 /nfs/dbraw/zinc/10/84/74/285108474.db2.gz OTYDDSURXYVRIP-KPKJPENVSA-N 0 0 279.277 1.302 40 30 CDEBRN CC[C@@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C ZINC000035457726 390174706 /nfs/dbraw/zinc/17/47/06/390174706.db2.gz BUOADWXGPJXKRM-AEKOTVAKSA-N 0 0 298.379 1.469 40 30 biogenic,in-vitro CDEBRN CCOc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 ZINC000097940139 390509069 /nfs/dbraw/zinc/50/90/69/390509069.db2.gz QGHQDCJNFIRBBD-BJMVGYQFSA-N 0 0 289.287 1.706 40 30 CDEBRN CCS(=O)(=O)[C@H](C)/C(=N/[O-])c1cccc([N+](=O)[O-])c1 ZINC000096524524 390538469 /nfs/dbraw/zinc/53/84/69/390538469.db2.gz IDRYMFKXFDLSHK-RWKJSZNZSA-N 0 0 286.309 1.596 40 30 CDEBRN CC[C@@H](/C(=N/[O-])c1cccc([N+](=O)[O-])c1)S(C)(=O)=O ZINC000096524563 390538647 /nfs/dbraw/zinc/53/86/47/390538647.db2.gz IYACNKSICUFSFC-IUZMTQGWSA-N 0 0 286.309 1.596 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)[C@@H]1CCCO1 ZINC000096249985 390984537 /nfs/dbraw/zinc/98/45/37/390984537.db2.gz GYTRXQOGFDTBMO-LJISPDSOSA-N 0 0 295.379 1.374 40 30 CDEBRN C=CCO[C@H]1CCN(C(=O)COC)[C@H]1Cc1ccncc1 ZINC000096200780 391772032 /nfs/dbraw/zinc/77/20/32/391772032.db2.gz HNAJGSOPZPXGKL-GJZGRUSLSA-N 0 0 290.363 1.443 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(F)c2)[C@]1(C#N)C=O ZINC000218497356 130769112 /nfs/dbraw/zinc/76/91/12/130769112.db2.gz XYWTZZLAQQOJSK-SRVKXCTJSA-N 0 0 267.281 1.045 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(C#N)CO ZINC000225651923 393133800 /nfs/dbraw/zinc/13/38/00/393133800.db2.gz KGUMWQRDFQENCP-JHJVBQTASA-N 0 0 299.779 1.743 40 30 CDEBRN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)ON1C(=O)CCC1=O ZINC000103592384 397610641 /nfs/dbraw/zinc/61/06/41/397610641.db2.gz SWVSCCYBSXYSGV-FPYGCLRLSA-N 0 0 290.231 1.215 40 30 CDEBRN C=CCOc1ccc(Cl)cc1/C=N/n1nnnc1N ZINC000005480629 170103488 /nfs/dbraw/zinc/10/34/88/170103488.db2.gz INBJBDXJSXOAHR-VGOFMYFVSA-N 0 0 278.703 1.356 40 30 CDEBRN O=C([N-]c1cn(N2CCOCC2)n[o+]1)C1CCCCC1 ZINC000005784106 170140010 /nfs/dbraw/zinc/14/00/10/170140010.db2.gz AJPLPOWGYORUIF-UHFFFAOYSA-O 0 0 281.336 1.099 40 30 in-man CDEBRN C#CCNC(=O)Nc1c[nH]c2c(Cl)cccc2c1=O ZINC000013565988 170563384 /nfs/dbraw/zinc/56/33/84/170563384.db2.gz MNZJPJYSEXGKHX-UHFFFAOYSA-N 0 0 275.695 1.936 40 30 CDEBRN COC(C)(C)CCOS(=O)(=O)c1ccc(N)cc1 ZINC000020155408 171038123 /nfs/dbraw/zinc/03/81/23/171038123.db2.gz CVCSILCEXREDHL-UHFFFAOYSA-N 0 0 273.354 1.789 40 30 CDEBRN CNC(=O)c1cccc(CCNc2nccnc2C#N)c1 ZINC000077229266 177236290 /nfs/dbraw/zinc/23/62/90/177236290.db2.gz NYWBXOOFYSWEKC-UHFFFAOYSA-N 0 0 281.319 1.362 40 30 CDEBRN Cc1ccc(C(=O)O[C@@H]2CCCC[C@@H]2C#N)c(=O)[nH]1 ZINC000078612110 177359863 /nfs/dbraw/zinc/35/98/63/177359863.db2.gz MALRWBKPSYGSEP-ZYHUDNBSSA-N 0 0 260.293 1.923 40 30 CDEBRN C#CCNC(=O)CNC(=O)C[C@@H]1CCCc2ccccc21 ZINC000078712639 177374684 /nfs/dbraw/zinc/37/46/84/177374684.db2.gz VOELMKJQIZPXQS-AWEZNQCLSA-N 0 0 284.359 1.362 40 30 CDEBRN C=CCOC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000078756093 177382064 /nfs/dbraw/zinc/38/20/64/177382064.db2.gz KPCZRPOAKOXCNN-YPMHNXCESA-N 0 0 277.324 1.059 40 30 CDEBRN CC(C)C[C@@H]([NH2+]C[C@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003168781 277444713 /nfs/dbraw/zinc/44/47/13/277444713.db2.gz MRDHSEHRNNHARP-NVXWUHKLSA-N 0 0 289.375 1.878 40 30 CDEBRN Cn1nnnc1NC(=O)c1ccc([N+](=O)[O-])cc1Cl ZINC000006861574 294654455 /nfs/dbraw/zinc/65/44/55/294654455.db2.gz GFUZGZSWLWPOLF-UHFFFAOYSA-N 0 0 282.647 1.408 40 30 CDEBRN N#C[C@H]1CCC[C@H](C#N)N1CN1[C@@H](C#N)CCC[C@H]1C#N ZINC000019319276 303167037 /nfs/dbraw/zinc/16/70/37/303167037.db2.gz LUUNTDPLVOCMFP-TUVASFSCSA-N 0 0 282.351 1.484 40 30 CDEBRN NC(=S)NNC1=CC(C(F)(F)F)(C(F)(F)F)OC1 ZINC000017002544 303353362 /nfs/dbraw/zinc/35/33/62/303353362.db2.gz WMMPKXLSVNHQSQ-CRKCGEKBSA-N 0 0 295.208 1.459 40 30 CDEBRN C(=NN1CCN(N=Cc2ccccn2)CC1)c1ccccn1 ZINC000254825172 327250028 /nfs/dbraw/zinc/25/00/28/327250028.db2.gz FHRSOGVOUPLDQA-UHFFFAOYSA-N 0 0 294.362 1.462 40 30 CDEBRN CO[C@@H]1C(=O)C(=O)CC[C@]2(CO2)[C@@](C)(O)[C@@H]1CC=C(C)C ZINC001772591239 1159179365 /nfs/dbraw/zinc/17/93/65/1159179365.db2.gz NABYIJSMHAFYTF-MEYUZBJRSA-N 0 0 296.363 1.426 40 30 CDEBRN OCCCCCN=Nc1nc(Br)n[nH]1 ZINC000095116190 1174497162 /nfs/dbraw/zinc/49/71/62/1174497162.db2.gz YXEDEPIBUGDTNL-RUDMXATFSA-N 0 0 262.111 1.128 40 30 CDEBRN C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)COC)C2 ZINC000096056931 185077734 /nfs/dbraw/zinc/07/77/34/185077734.db2.gz DKKIXORRJZIRDZ-UKRRQHHQSA-N 0 0 283.368 1.233 40 30 CDEBRN CCC1N=NC(=S)N1N=Cc1ccc([N+](=O)[O-])o1 ZINC000006684816 348730083 /nfs/dbraw/zinc/73/00/83/348730083.db2.gz IHUGAGJJFDCZRE-BJMVGYQFSA-N 0 0 267.270 1.513 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc(OCC(=O)OC)cc1 ZINC000106374464 348761715 /nfs/dbraw/zinc/76/17/15/348761715.db2.gz OFZCZZYCXJGADA-OVCLIPMQSA-N 0 0 295.364 1.056 40 30 CDEBRN C=CCN1C(=O)C[C@@H]2[C@@H]1CCN2Cc1csc(C)n1 ZINC000107251633 186164986 /nfs/dbraw/zinc/16/49/86/186164986.db2.gz VGAYUIJMRGYYBB-QWHCGFSZSA-N 0 0 277.393 1.813 40 30 CDEBRN Cc1ccc(-n2nc(C#N)c(N3CCN(C)CC3)n2)c(C)c1 ZINC000256045750 350908023 /nfs/dbraw/zinc/90/80/23/350908023.db2.gz AUYLVCYRVBXXAG-UHFFFAOYSA-N 0 0 296.378 1.508 40 30 CDEBRN CCCC1=C[C@@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000408563482 355998291 /nfs/dbraw/zinc/99/82/91/355998291.db2.gz MSVQDNJZBIRIRZ-SECBINFHSA-N 0 0 263.219 1.539 40 30 CDEBRN O=C1CN(c2ccccc2)C(=O)CN1/N=C\c1ccc[nH]1 ZINC000005760656 356059930 /nfs/dbraw/zinc/05/99/30/356059930.db2.gz AXMUUJXOIBVYKQ-MFOYZWKCSA-N 0 0 282.303 1.224 40 30 CDEBRN COc1ccc(C=NN2C(=O)CSC2=S)cc1OC ZINC000016925849 356449480 /nfs/dbraw/zinc/44/94/80/356449480.db2.gz CETTXCQEFZIYSV-MLPAPPSSSA-N 0 0 296.373 1.898 40 30 CDEBRN CC(/C=C/c1ccc2c(c1)OCO2)=N/NC(N)=S ZINC000017140393 356454626 /nfs/dbraw/zinc/45/46/26/356454626.db2.gz SZDBNHGPMCOCDH-KBEAGGLJSA-N 0 0 263.322 1.638 40 30 CDEBRN Oc1ccc(O)c(/C=N/N=C\c2cc(O)ccc2O)c1 ZINC000017139648 356454852 /nfs/dbraw/zinc/45/48/52/356454852.db2.gz KBYIKRLTZPHCFU-BSHIDLADSA-N 0 0 272.260 1.962 40 30 CDEBRN CN(C)/C=[NH+]\[N-]c1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000031720017 356768630 /nfs/dbraw/zinc/76/86/30/356768630.db2.gz SMZZYFZZFGQZFO-POHAHGRESA-N 0 0 253.218 1.420 40 30 CDEBRN N#Cc1nnc2sc(-c3ccccc3C#N)nn12 ZINC000041126831 283259651 /nfs/dbraw/zinc/25/96/51/283259651.db2.gz KKNUKKABSGFNFR-UHFFFAOYSA-N 0 0 252.262 1.596 40 30 CDEBRN Cc1n[nH]c(=S)n1N=Cc1ccc(O)c(O)c1 ZINC000036289604 357827278 /nfs/dbraw/zinc/82/72/78/357827278.db2.gz PQDFYFUQMDPRDO-VZUCSPMQSA-N 0 0 250.283 1.543 40 30 CDEBRN CCNC(=S)/N=C(\c1ccccc1)N1CCOCC1 ZINC000226751996 359437290 /nfs/dbraw/zinc/43/72/90/359437290.db2.gz XAAIXYNIKPMZAI-DTQAZKPQSA-N 0 0 277.393 1.660 40 30 CDEBRN CC1CCN(c2c(N)cc(C#N)n2Cc2nccn2C)CC1 ZINC000225866634 359625071 /nfs/dbraw/zinc/62/50/71/359625071.db2.gz SIIPMYDYESNSLG-UHFFFAOYSA-N 0 0 298.394 1.960 40 30 CDEBRN C[C@H](CC#N)N(C)C(=O)C(=O)Nc1cc(F)cc(F)c1 ZINC000132145051 361198666 /nfs/dbraw/zinc/19/86/66/361198666.db2.gz YIUHBQCKIDNPAW-MRVPVSSYSA-N 0 0 281.262 1.664 40 30 CDEBRN O=C1N/C(=N/CCCO)S/C1=C\c1ccccc1 ZINC000618254726 364033025 /nfs/dbraw/zinc/03/30/25/364033025.db2.gz HKIZJUSBJHPZIZ-LUAWRHEFSA-N 0 0 262.334 1.629 40 30 CDEBRN N#CCCNC(=O)CN(Cc1ccc(F)cc1)C1CC1 ZINC000044889320 371987664 /nfs/dbraw/zinc/98/76/64/371987664.db2.gz HXCKBWSODVURFS-UHFFFAOYSA-N 0 0 275.327 1.820 40 30 CDEBRN COc1cc(C=Nn2cn[nH]c2=S)cc(OC)c1OC ZINC000003102113 373237054 /nfs/dbraw/zinc/23/70/54/373237054.db2.gz MSSOUWSISDFBKD-MKMNVTDBSA-N 0 0 294.336 1.849 40 30 CDEBRN COC(=O)C1CCN(Cc2ccccc2C#N)CC1 ZINC000057407015 373959527 /nfs/dbraw/zinc/95/95/27/373959527.db2.gz QCBMXBNCDJBNNB-UHFFFAOYSA-N 0 0 258.321 1.943 40 30 CDEBRN C#C[C@@H](NC(=O)NCCOCC(F)(F)F)C(C)C ZINC000225590167 375168613 /nfs/dbraw/zinc/16/86/13/375168613.db2.gz QMBQQIUDLKCVMT-SECBINFHSA-N 0 0 266.263 1.522 40 30 CDEBRN C=CCNC(=O)Cn1cc(COc2cccc(C)c2)nn1 ZINC000227160306 375455268 /nfs/dbraw/zinc/45/52/68/375455268.db2.gz PPTKBYXTJHXJCR-UHFFFAOYSA-N 0 0 286.335 1.468 40 30 CDEBRN CC[C@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000003167743 375570778 /nfs/dbraw/zinc/57/07/78/375570778.db2.gz GKISVBNAVMBNKO-ZFWWWQNUSA-N 0 0 261.321 1.242 40 30 CDEBRN C=CCN1CCN(C(=O)[C@@H]2CCOC2)Cc2cccnc21 ZINC000096198899 378372986 /nfs/dbraw/zinc/37/29/86/378372986.db2.gz XUVQBHJDKZBVNV-CQSZACIVSA-N 0 0 287.363 1.453 40 30 CDEBRN COc1ccc([C@H](c2c(C)[nH][nH]c2=O)C(C#N)C#N)cc1 ZINC000105488412 533087247 /nfs/dbraw/zinc/08/72/47/533087247.db2.gz ZNDYAEZXGRMUKI-KBPBESRZSA-N 0 0 282.303 1.564 40 30 CDEBRN C[C@H]1S/C(=N/N=C\c2ccc([N+](=O)[O-])cc2)NC1=O ZINC000009189475 390190926 /nfs/dbraw/zinc/19/09/26/390190926.db2.gz VZZLYQBNZLZKQA-WCLCAVJRSA-N 0 0 278.293 1.536 40 30 CDEBRN C=CCN1CC[C@]2(CCCN(C(=O)NC(C)C)C2)C1=O ZINC000096224058 390983267 /nfs/dbraw/zinc/98/32/67/390983267.db2.gz FFHTZBXPCRDIEG-HNNXBMFYSA-N 0 0 279.384 1.605 40 30 CDEBRN C=CCN1CCN(S(=O)(=O)C2CC2)Cc2cccnc21 ZINC000096260848 390985279 /nfs/dbraw/zinc/98/52/79/390985279.db2.gz CDVYGMJPQNMKFA-UHFFFAOYSA-N 0 0 293.392 1.382 40 30 CDEBRN C[C@H]1OCC[C@@]1(C)NC(=O)Nc1cc(N(C)C)ncn1 ZINC000329503966 391000309 /nfs/dbraw/zinc/00/03/09/391000309.db2.gz IFGLLYFWMRBLMH-NOZJJQNGSA-N 0 0 279.344 1.245 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)[C@]1(C#N)CO ZINC000218080025 391420839 /nfs/dbraw/zinc/42/08/39/391420839.db2.gz OUNXBPCSWYILCM-MCIONIFRSA-N 0 0 295.360 1.098 40 30 CDEBRN COCCc1noc(CN(C)[C@H]2CC[C@@H](C#N)C2)n1 ZINC000330488599 391431441 /nfs/dbraw/zinc/43/14/41/391431441.db2.gz JFVCOIBUJJCWFY-MNOVXSKESA-N 0 0 264.329 1.383 40 30 CDEBRN C=C1C(=O)O[C@H]2C[C@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 ZINC000005086527 170065369 /nfs/dbraw/zinc/06/53/69/170065369.db2.gz TVKYSIIBPQZNFW-KRPOXCCQSA-N 0 0 266.337 1.572 40 30 CDEBRN C[C@@]1(C=O)C(=O)CC[C@]2(C)[C@H]3CC(=O)O[C@@H]3CC[C@@H]12 ZINC000005883246 170150053 /nfs/dbraw/zinc/15/00/53/170150053.db2.gz HCWZQNNOOOZJLI-ILYYPIBPSA-N 0 0 264.321 1.903 40 30 CDEBRN C=CCNC(=S)N/N=C\c1ccc2c(c1)OCO2 ZINC000036476343 172637848 /nfs/dbraw/zinc/63/78/48/172637848.db2.gz YAKUNSPHZWTMSV-AUWJEWJLSA-N 0 0 263.322 1.399 40 30 CDEBRN CC(C)[C@H]1NC(=O)N(CCOc2ccc(C#N)cc2)C1=O ZINC000040468920 174277847 /nfs/dbraw/zinc/27/78/47/174277847.db2.gz ZCRRVEVYKCCFPE-CYBMUJFWSA-N 0 0 287.319 1.513 40 30 CDEBRN COCCOCC(=O)N[C@H](C#N)c1ccccc1C ZINC000079049731 177421992 /nfs/dbraw/zinc/42/19/92/177421992.db2.gz TWDFXMUUAFKVDY-CYBMUJFWSA-N 0 0 262.309 1.339 40 30 CDEBRN CC(=NNC(=S)Nc1nccs1)c1ccccn1 ZINC000005502934 275401404 /nfs/dbraw/zinc/40/14/04/275401404.db2.gz ZKDZODSVPQCQJV-NVNXTCNLSA-N 0 0 277.378 1.671 40 30 CDEBRN COc1cc2oc(=O)ccc2cc1[C@H]1OC(=O)[C@@H]2O[C@@]21C ZINC000005810447 277396277 /nfs/dbraw/zinc/39/62/77/277396277.db2.gz OTFLUBRPYSLVCB-VNHYZAJKSA-N 0 0 288.255 1.557 40 30 CDEBRN CC1(C)CC(=O)C(=C2N[C@@H]3CCCC[C@H]3N2)C(=O)C1 ZINC000105331002 278184127 /nfs/dbraw/zinc/18/41/27/278184127.db2.gz UTBXIMJXTRQLSU-NXEZZACHSA-N 0 0 262.353 1.660 40 30 CDEBRN CC(C)(C)OC(=O)N1CCCCC[C@H]1/C(N)=N/O ZINC000095347914 278385796 /nfs/dbraw/zinc/38/57/96/278385796.db2.gz PZWYWRIGGCOSGS-VIFPVBQESA-N 0 0 257.334 1.913 40 30 CDEBRN CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1C(C)C ZINC000031167076 278721847 /nfs/dbraw/zinc/72/18/47/278721847.db2.gz LBZXZXIGWNHGTB-LNSITVRQSA-N 0 0 284.352 1.079 40 30 biogenic,in-vitro CDEBRN COc1ccc([C@H]2[C@@H](S(C)(=O)=O)[C@@H]2C=O)cc1 ZINC000218078646 333126584 /nfs/dbraw/zinc/12/65/84/333126584.db2.gz XPGLMNNWRCMFMV-UTUOFQBUSA-N 0 0 254.307 1.021 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc2c(c1)OCCO2 ZINC000006497311 482652224 /nfs/dbraw/zinc/65/22/24/482652224.db2.gz UTNXLGIVFMLYNK-RIYZIHGNSA-N 0 0 265.338 1.276 40 30 CDEBRN CC[C@@H](C#N)C(=O)N[C@H](C(=O)OC)c1ccccc1 ZINC000050512628 521800957 /nfs/dbraw/zinc/80/09/57/521800957.db2.gz PMWZUKNDQCFLLZ-JQWIXIFHSA-N 0 0 260.293 1.567 40 30 CDEBRN C#CCNC(=O)c1ccc(NC[C@](C)(O)[C@H](C)CC)nc1 ZINC000079031427 362151678 /nfs/dbraw/zinc/15/16/78/362151678.db2.gz VQCYTHVMEINOKH-WBMJQRKESA-N 0 0 289.379 1.654 40 30 CDEBRN N#CC1(C(=O)N2CCN(Cc3ccccc3)CC2)CC1 ZINC000156020232 188238717 /nfs/dbraw/zinc/23/87/17/188238717.db2.gz VXTGYSQJKNRLAX-UHFFFAOYSA-N 0 0 269.348 1.635 40 30 CDEBRN C=CCNC(=O)CN1CCC(O)(c2ccc(F)cc2)CC1 ZINC000004375176 363225221 /nfs/dbraw/zinc/22/52/21/363225221.db2.gz YQZIBTRWTUJWOE-UHFFFAOYSA-N 0 0 292.354 1.411 40 30 CDEBRN COCCCN1C(=O)C(O)=C(C(C)=O)[C@H]1c1ccccn1 ZINC000004535541 363248659 /nfs/dbraw/zinc/24/86/59/363248659.db2.gz FMBCJPXSNIXYDN-CYBMUJFWSA-N 0 0 290.319 1.403 40 30 CDEBRN CO[C@]1(C)C[C@@H](NS(=O)(=O)CCCCC#N)C1(C)C ZINC000074975627 366121076 /nfs/dbraw/zinc/12/10/76/366121076.db2.gz ORIYUBOPAPVMED-DGCLKSJQSA-N 0 0 288.413 1.803 40 30 CDEBRN O=[N+]([O-])c1ccccc1/C=N/NC1=CS(=O)(=O)C=C1 ZINC000001592646 355941111 /nfs/dbraw/zinc/94/11/11/355941111.db2.gz RRPYXUGWYGXOSL-KPKJPENVSA-N 0 0 279.277 1.302 40 30 CDEBRN CCCC1=C[C@](O)(C(F)(F)F)N(C(=O)CC#N)N1 ZINC000408563536 355998096 /nfs/dbraw/zinc/99/80/96/355998096.db2.gz MSVQDNJZBIRIRZ-VIFPVBQESA-N 0 0 263.219 1.539 40 30 CDEBRN C[C@H]1C(=O)O[C@@H]2[C@H]1CC[C@]1(C)C=CC(=O)[C@@]3(C)O[C@]231 ZINC000004984540 356047291 /nfs/dbraw/zinc/04/72/91/356047291.db2.gz GTDIWCITYRGAKM-WCYWMDFXSA-N 0 0 262.305 1.631 40 30 CDEBRN CN1C(=O)CS[C@@H]1c1cn(Cc2cccc(C#N)c2)nn1 ZINC000216752030 356432073 /nfs/dbraw/zinc/43/20/73/356432073.db2.gz FZBSINYLIJCPRX-CQSZACIVSA-N 0 0 299.359 1.402 40 30 CDEBRN CC(=O)O[C@@](C)(C#N)CC[C@@](C)(C#N)OC(C)=O ZINC000017300532 356458122 /nfs/dbraw/zinc/45/81/22/356458122.db2.gz YEENFPUSCLUKJW-TXEJJXNPSA-N 0 0 252.270 1.457 40 30 CDEBRN COC(=O)C(O)=CC(=O)c1cc(C)ccc1OC ZINC000100969415 356624158 /nfs/dbraw/zinc/62/41/58/356624158.db2.gz JBCVVCMKHDSNNC-XFFZJAGNSA-N 0 0 250.250 1.801 40 30 CDEBRN COc1cc(/C=N\n2cnnc2)cc([N+](=O)[O-])c1OC ZINC000034704070 356818792 /nfs/dbraw/zinc/81/87/92/356818792.db2.gz SRHMQPYOGXGFEX-RZNTYIFUSA-N 0 0 277.240 1.086 40 30 CDEBRN Cn1cc([C@@H]2C[C@H]2C(=O)N2CCc3c2cccc3C#N)cn1 ZINC000333730497 357473564 /nfs/dbraw/zinc/47/35/64/357473564.db2.gz KWQJCEKLVWEFOU-LSDHHAIUSA-N 0 0 292.342 1.985 40 30 CDEBRN CCOC(=O)[C@@H]1CCCN(c2ncc(C#N)cn2)C1 ZINC000096511730 357521515 /nfs/dbraw/zinc/52/15/15/357521515.db2.gz UNZDSWXOOPILBC-LLVKDONJSA-N 0 0 260.297 1.128 40 30 CDEBRN COC(=O)C[C@H]1C=C[C@H](OC)[C@@]2(C)C(=O)C=C(C)C(=O)[C@@H]12 ZINC000005757627 291156069 /nfs/dbraw/zinc/15/60/69/291156069.db2.gz DEIUXVUBWRMALS-HTWGDNNSSA-N 0 0 292.331 1.471 40 30 CDEBRN C=CCOc1ccc(NC(=O)C2(C)COC(=O)OC2)cn1 ZINC000225913953 360630718 /nfs/dbraw/zinc/63/07/18/360630718.db2.gz MZKRFNVAZKVZQI-UHFFFAOYSA-N 0 0 292.291 1.758 40 30 CDEBRN CCOCCn1c(C#N)cc(N)c1N(CC)CC ZINC000225864371 361417602 /nfs/dbraw/zinc/41/76/02/361417602.db2.gz QNQUQRTYWPXOKP-UHFFFAOYSA-N 0 0 250.346 1.825 40 30 CDEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@H]1c1ccco1 ZINC000409137417 363924735 /nfs/dbraw/zinc/92/47/35/363924735.db2.gz WHRQCKYYRYSJGN-GFCCVEGCSA-N 0 0 289.287 1.744 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(F)c2)[C@@]1(C#N)C=O ZINC000225660246 368095257 /nfs/dbraw/zinc/09/52/57/368095257.db2.gz XYWTZZLAQQOJSK-GRYCIOLGSA-N 0 0 267.281 1.045 40 30 CDEBRN CCc1nnc(Sc2ccc(N)cc2C#N)n1N ZINC000070462471 374663661 /nfs/dbraw/zinc/66/36/61/374663661.db2.gz SEBNQZRJTIORBM-UHFFFAOYSA-N 0 0 260.326 1.159 40 30 CDEBRN Cc1cc(=O)[nH]c(NN=Cc2ccc([N+](=O)[O-])o2)n1 ZINC000017013326 291658717 /nfs/dbraw/zinc/65/87/17/291658717.db2.gz WLKZNODGBBNCRM-VZUCSPMQSA-N 0 0 263.213 1.026 40 30 CDEBRN CSc1nncn1/N=C/c1ccccc1OCC#N ZINC000408814864 533090069 /nfs/dbraw/zinc/09/00/69/533090069.db2.gz QJCZLWMYEOKOAF-OVCLIPMQSA-N 0 0 273.321 1.785 40 30 CDEBRN Cc1nnc(SCC(=O)N(CCC#N)CCC#N)s1 ZINC000005669883 260019104 /nfs/dbraw/zinc/01/91/04/260019104.db2.gz JUZJXRSJLMLWSK-UHFFFAOYSA-N 0 0 295.393 1.595 40 30 CDEBRN CCCCCCCc1nc2c(c(=O)n(C)c(=O)n2C)n1C ZINC000001596696 169721806 /nfs/dbraw/zinc/72/18/06/169721806.db2.gz YCQXXCUCCCNDBJ-UHFFFAOYSA-N 0 0 292.383 1.484 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@@H]1c1ccc(C)cc1 ZINC000000813542 390942393 /nfs/dbraw/zinc/94/23/93/390942393.db2.gz CGKUGTVKYQEZEL-CYBMUJFWSA-N 0 0 270.288 1.803 40 30 CDEBRN Cc1cc2nnc(-c3ccc(C#N)cc3)n2c2nnnn21 ZINC000001581386 391042647 /nfs/dbraw/zinc/04/26/47/391042647.db2.gz JOTNRTDGGLSAMF-UHFFFAOYSA-N 0 0 276.263 1.014 40 30 CDEBRN COCCc1noc(CN(C)[C@@H]2CC[C@@H](C#N)C2)n1 ZINC000330488598 391431057 /nfs/dbraw/zinc/43/10/57/391431057.db2.gz JFVCOIBUJJCWFY-GHMZBOCLSA-N 0 0 264.329 1.383 40 30 CDEBRN CC(C)(O)C#Cc1ccc(C(=O)NCc2ccncc2)cn1 ZINC000012147829 391642015 /nfs/dbraw/zinc/64/20/15/391642015.db2.gz AAYQYOZSRWCVSD-UHFFFAOYSA-N 0 0 295.342 1.529 40 30 CDEBRN C=CCNC(=O)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004774376 170014981 /nfs/dbraw/zinc/01/49/81/170014981.db2.gz KLVAIKQZHOZXNU-UHFFFAOYSA-N 0 0 292.251 1.239 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@]1(CCC(=O)O1)[C@]2(C)O ZINC000004962891 170045511 /nfs/dbraw/zinc/04/55/11/170045511.db2.gz IRPFOXRBPHCCTG-OADFYJJDSA-N 0 0 280.320 1.341 40 30 CDEBRN O=C[C@H]1[C@H]2CC(=O)O[C@@H]2C[C@@H]1OC(=O)c1ccccc1 ZINC000004978238 170048324 /nfs/dbraw/zinc/04/83/24/170048324.db2.gz NDHMOBCVFGMXRK-XQHKEYJVSA-N 0 0 274.272 1.363 40 30 in-vitro CDEBRN Cc1ccc(CN=Nc2nonc2N)c2nsnc21 ZINC000005539382 170110672 /nfs/dbraw/zinc/11/06/72/170110672.db2.gz BSWWDNJWBMKQKK-UUILKARUSA-N 0 0 275.297 1.411 40 30 CDEBRN CCCCOc1cccc(C=NNC(N)N=O)c1 ZINC000005784109 170140032 /nfs/dbraw/zinc/14/00/32/170140032.db2.gz JEJRGAFRJSZGCI-NTEUORMPSA-N 0 0 250.302 1.493 40 30 CDEBRN CC(C)(C)OC(=O)C[C@@H]1C[C@@H](C=O)OC(C)(C)O1 ZINC000034610518 171845797 /nfs/dbraw/zinc/84/57/97/171845797.db2.gz JEFQIIXBSQLRTF-UWVGGRQHSA-N 0 0 258.314 1.827 40 30 CDEBRN CCN(CCCNc1cccc(F)c1C#N)S(C)(=O)=O ZINC000048608370 175440139 /nfs/dbraw/zinc/44/01/39/175440139.db2.gz KKYWALCDLGWDIA-UHFFFAOYSA-N 0 0 299.371 1.781 40 30 CDEBRN C=CCNC(=O)NCc1nnc(-c2ccc(F)cc2)[nH]1 ZINC000078530386 177350537 /nfs/dbraw/zinc/35/05/37/177350537.db2.gz PBXYHWCEPZHPCG-UHFFFAOYSA-N 0 0 275.287 1.596 40 30 CDEBRN C#CCNC(=O)NC(C)(C)Cc1ccccc1OC ZINC000078550614 177352787 /nfs/dbraw/zinc/35/27/87/177352787.db2.gz MGIMXJKSZAOHCU-UHFFFAOYSA-N 0 0 260.337 1.949 40 30 CDEBRN C=C1C[C@H](C(=O)OCC)C[C@@]1(C#N)S(=O)(=O)CC ZINC000096532242 265371845 /nfs/dbraw/zinc/37/18/45/265371845.db2.gz NFFSSZHPXNAZAE-JQWIXIFHSA-N 0 0 271.338 1.213 40 30 CDEBRN C=CCCC(=O)N1CCC2(CC(=O)N(C)C2)CC1 ZINC000108529464 277826272 /nfs/dbraw/zinc/82/62/72/277826272.db2.gz RYEBHVAHVRHXAS-UHFFFAOYSA-N 0 0 250.342 1.424 40 30 CDEBRN CCN1CCOC1=C1C(=O)CC(c2ccco2)CC1=O ZINC000020800850 279377289 /nfs/dbraw/zinc/37/72/89/279377289.db2.gz SMMSUQCUWRGGAS-UHFFFAOYSA-N 0 0 275.304 1.859 40 30 CDEBRN Cc1oc(NC(=O)CN2CCO[C@@H](C)C2)c(C#N)c1C ZINC000045727561 294037413 /nfs/dbraw/zinc/03/74/13/294037413.db2.gz VVEZFHLORNWQEM-VIFPVBQESA-N 0 0 277.324 1.427 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccc(O)cc1 ZINC000254761577 327249761 /nfs/dbraw/zinc/24/97/61/327249761.db2.gz DNFHMXRBWQAULZ-UHFFFAOYSA-N 0 0 281.271 1.690 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(C#N)C=O ZINC000218417111 333111475 /nfs/dbraw/zinc/11/14/75/333111475.db2.gz YYEXZRYRMIUMTQ-MJBXVCDLSA-N 0 0 277.345 1.604 40 30 CDEBRN CCOC(=O)C(=NNc1cccc(F)c1)C(C)=O ZINC000103546816 1174681233 /nfs/dbraw/zinc/68/12/33/1174681233.db2.gz CLCVPMJKLNXWMY-RVDMUPIBSA-N 0 0 252.245 1.746 40 30 CDEBRN Cc1cnn(CCC(=O)ONC(=N)c2cccs2)c1 ZINC000017007934 230371808 /nfs/dbraw/zinc/37/18/08/230371808.db2.gz MGZHRMMREMESHW-UHFFFAOYSA-N 0 0 278.337 1.507 40 30 CDEBRN C=CCN1CCC2(CCN(C(=O)c3ccoc3)CC2)C1=O ZINC000096046824 185072443 /nfs/dbraw/zinc/07/24/43/185072443.db2.gz LYIGNTOFNBCIPV-UHFFFAOYSA-N 0 0 288.347 1.920 40 30 CDEBRN C=CCN1CCC2(CCN(C(=O)N3CCCC3)CC2)C1=O ZINC000096046840 185073013 /nfs/dbraw/zinc/07/30/13/185073013.db2.gz AKLKAEIHBANZAB-UHFFFAOYSA-N 0 0 291.395 1.703 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccnc1 ZINC000096057831 185078835 /nfs/dbraw/zinc/07/88/35/185078835.db2.gz BUXILNILOQGUPA-RRFJBIMHSA-N 0 0 288.347 1.656 40 30 CDEBRN CCOC(=O)[C@H]1C[C@@H](C)[C@@](C#N)(S(=O)(=O)CC)C1 ZINC000096532273 342166151 /nfs/dbraw/zinc/16/61/51/342166151.db2.gz DIVQBPDQSUGLSF-JFGNBEQYSA-N 0 0 273.354 1.293 40 30 CDEBRN N#CC(=NNC(=N)N)c1cccc(Cl)c1Cl ZINC000256080863 362571349 /nfs/dbraw/zinc/57/13/49/362571349.db2.gz BXDSJOGMJUKSAE-UHFFFAOYSA-N 0 0 256.096 1.494 40 30 CDEBRN O=C1CN(c2ccccc2)C(=O)CN1/N=C/c1ccc[nH]1 ZINC000001611025 355942130 /nfs/dbraw/zinc/94/21/30/355942130.db2.gz AXMUUJXOIBVYKQ-RQZCQDPDSA-N 0 0 282.303 1.224 40 30 CDEBRN CN(/N=C/c1ccccc1C(=O)[O-])C1=[NH+]CCCCN1 ZINC000001643157 355944445 /nfs/dbraw/zinc/94/44/45/355944445.db2.gz HQLDPIYBJWWGBT-LICLKQGHSA-N 0 0 274.324 1.390 40 30 CDEBRN CCC[C@@H]1N=C(NC#N)NC(C)=C1C(=O)OCC ZINC000408731136 356128905 /nfs/dbraw/zinc/12/89/05/356128905.db2.gz KRKZWIRRLWSHHN-VIFPVBQESA-N 0 0 250.302 1.022 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc(N(C)C)cc1 ZINC000408731416 356135225 /nfs/dbraw/zinc/13/52/25/356135225.db2.gz MGGRURDMKLJYSW-HNNXBMFYSA-N 0 0 297.362 1.687 40 30 CDEBRN C/C(=N/NC(=S)N1CCC(C)CC1)c1ncccn1 ZINC000017140912 356454939 /nfs/dbraw/zinc/45/49/39/356454939.db2.gz KEQMZUHDOQVGTO-WJDWOHSUSA-N 0 0 277.397 1.807 40 30 CDEBRN CC1=NNC(=O)C1=NOC(=O)Nc1cccc(Cl)c1 ZINC000016161074 356432944 /nfs/dbraw/zinc/43/29/44/356432944.db2.gz KOHMWJUURDIAJU-UHFFFAOYSA-N 0 0 280.671 1.750 40 30 CDEBRN COc1ccc(C(O)=C2[C@]3(C#N)C(=O)NC(=N)[C@]23C#N)cc1 ZINC000208313018 357268655 /nfs/dbraw/zinc/26/86/55/357268655.db2.gz CGRVGLMTBACJTE-TUKIKUTGSA-N 0 0 294.270 1.475 40 30 CDEBRN CCOC(=O)C1=C(Nc2ccc(OC)cc2)C(N)=NC1=N ZINC000100367870 358828364 /nfs/dbraw/zinc/82/83/64/358828364.db2.gz VAYGZHQOQYZSME-UHFFFAOYSA-N 0 0 288.307 1.082 40 30 CDEBRN COc1cc2c(cc1OC)C(=NNc1cccnc1)C(=O)N2 ZINC000223737307 359450762 /nfs/dbraw/zinc/45/07/62/359450762.db2.gz IYVNJEIIRMNRDU-UHFFFAOYSA-N 0 0 298.302 1.867 40 30 CDEBRN Cc1c(N)cc(C#N)n1CC(=O)N1CCCC[C@@H]1C ZINC000225858822 359624286 /nfs/dbraw/zinc/62/42/86/359624286.db2.gz JAKJKMFZEOGNIG-JTQLQIEISA-N 0 0 260.341 1.651 40 30 CDEBRN COC(=O)c1c2c(c(C#N)c(N)c1C(=O)OC)C=C(C)C2 ZINC000016607286 359910271 /nfs/dbraw/zinc/91/02/71/359910271.db2.gz CWTCQHGFZCUBDK-UHFFFAOYSA-N 0 0 286.287 1.673 40 30 CDEBRN C#C[C@H](NC(=O)N[C@H](C)c1nnnn1C1CC1)C(C)C ZINC000225594544 360410710 /nfs/dbraw/zinc/41/07/10/360410710.db2.gz ABYPDETZLMARRR-KOLCDFICSA-N 0 0 276.344 1.026 40 30 CDEBRN COC(=O)c1cccc(OCCn2cnc(C#N)n2)c1 ZINC000049064947 361439244 /nfs/dbraw/zinc/43/92/44/361439244.db2.gz TXCMTHXWVNMYLP-UHFFFAOYSA-N 0 0 272.264 1.015 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc(N(C)C)cc2)C1=O ZINC000409138176 363923774 /nfs/dbraw/zinc/92/37/74/363923774.db2.gz ZGMGGYQJTKPINZ-JLHYYAGUSA-N 0 0 271.320 1.831 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc(O)c(OC)c2)C1=O ZINC000409142266 363927404 /nfs/dbraw/zinc/92/74/04/363927404.db2.gz XJFTWSHPFITKBS-JXMROGBWSA-N 0 0 274.276 1.480 40 30 CDEBRN Cc1nccn1CCNC(=O)c1cccc(C#N)c1 ZINC000049460726 364001293 /nfs/dbraw/zinc/00/12/93/364001293.db2.gz WJBWXDPXNGRVLY-UHFFFAOYSA-N 0 0 254.293 1.493 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217973938 189712823 /nfs/dbraw/zinc/71/28/23/189712823.db2.gz UDLJNBRUSOUZER-WCQYABFASA-N 0 0 279.317 1.306 40 30 CDEBRN Cc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218245254 189713641 /nfs/dbraw/zinc/71/36/41/189713641.db2.gz SIIZQNFVMYNENJ-NEPJUHHUSA-N 0 0 260.318 1.539 40 30 CDEBRN CCN(CC)S(=O)(=O)c1cc(N)c(OC)cc1C#N ZINC000223704232 370073593 /nfs/dbraw/zinc/07/35/93/370073593.db2.gz ZUUWUSXJYBVGND-UHFFFAOYSA-N 0 0 283.353 1.180 40 30 CDEBRN C=C(C)Cn1c(SCC(N)=O)nnc1-c1ccncc1 ZINC000016788591 373851818 /nfs/dbraw/zinc/85/18/18/373851818.db2.gz XEQQNJGOFHYQCB-UHFFFAOYSA-N 0 0 289.364 1.494 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)[C@@H](O)C[C@@H]12 ZINC000101574960 374412224 /nfs/dbraw/zinc/41/22/24/374412224.db2.gz RZUCCKARTVHQBW-MPFAERRBSA-N 0 0 264.321 1.733 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(C#N)C=O)cc1 ZINC000225660110 375177792 /nfs/dbraw/zinc/17/77/92/375177792.db2.gz NEQHQCNJQXPKQZ-KKUMJFAQSA-N 0 0 291.372 1.858 40 30 CDEBRN N#Cc1c(F)cccc1N[C@@H]1CCCN(CCO)C1=O ZINC000133190299 375715772 /nfs/dbraw/zinc/71/57/72/375715772.db2.gz JTZWRJQGCXJQRX-CYBMUJFWSA-N 0 0 277.299 1.093 40 30 CDEBRN CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C ZINC000031162346 375751925 /nfs/dbraw/zinc/75/19/25/375751925.db2.gz BUOADWXGPJXKRM-ZAJUMQRFSA-N 0 0 298.379 1.469 40 30 biogenic,in-vitro CDEBRN N#C[C@@]1(N)[C@H](c2ccccc2)[C@@H]1S(=O)(=O)c1ccccc1 ZINC000218033537 375780272 /nfs/dbraw/zinc/78/02/72/375780272.db2.gz KOBXVIGDKABEQS-OWCLPIDISA-N 0 0 298.367 1.847 40 30 CDEBRN CC(C)(C)OC(=O)N[C@@]1(C=O)CC[C@@H](S(C)(=O)=O)C1 ZINC000217941234 375764056 /nfs/dbraw/zinc/76/40/56/375764056.db2.gz UKFJLBQIKCTFRU-SKDRFNHKSA-N 0 0 291.369 1.046 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218007967 375776857 /nfs/dbraw/zinc/77/68/57/375776857.db2.gz CMFZPBWFDROWEW-OBJOEFQTSA-N 0 0 293.344 1.270 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@H]1C#N ZINC000218461536 375842573 /nfs/dbraw/zinc/84/25/73/375842573.db2.gz JIEDYNHMGZVSPH-OUAUKWLOSA-N 0 0 255.726 1.990 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@@H]1c1cccc(F)c1 ZINC000218654497 375872067 /nfs/dbraw/zinc/87/20/67/375872067.db2.gz OIYBGDGTVSIQFH-SDDRHHMPSA-N 0 0 256.298 1.541 40 30 CDEBRN C=CCN1CC[C@]2(CN(c3ncc(F)cn3)C[C@H]2C)C1=O ZINC000096201678 378374808 /nfs/dbraw/zinc/37/48/08/378374808.db2.gz QVKXWPQBXKXOEV-IAQYHMDHSA-N 0 0 290.342 1.477 40 30 CDEBRN COc1cc([C@@H]2NC(=O)N(N)C(C)=C2C(C)=O)ccc1O ZINC000408730262 533122675 /nfs/dbraw/zinc/12/26/75/533122675.db2.gz GMGAOWBTOYHYAN-ZDUSSCGKSA-N 0 0 291.307 1.204 40 30 CDEBRN C=CCN(C(=O)Oc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000005613099 391526608 /nfs/dbraw/zinc/52/66/08/391526608.db2.gz PIZVJYNISHMDEP-GFCCVEGCSA-N 0 0 295.360 1.861 40 30 CDEBRN COC(=O)C1C(C)=NC(=S)N[C@H]1c1ccc(C#N)cc1 ZINC000028422560 391640822 /nfs/dbraw/zinc/64/08/22/391640822.db2.gz XLNWQJSTTVMUNP-LBPRGKRZSA-N 0 0 287.344 1.524 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000225662246 393196669 /nfs/dbraw/zinc/19/66/69/393196669.db2.gz ZZGZMIFEYNRRPL-JHJVBQTASA-N 0 0 281.308 1.435 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000225662304 393197716 /nfs/dbraw/zinc/19/77/16/393197716.db2.gz ZZGZMIFEYNRRPL-YNEHKIRRSA-N 0 0 281.308 1.435 40 30 CDEBRN COc1cc2c3c(c1)/C(=N\NC(N)=S)CCN3CCC2 ZINC000033878677 286261637 /nfs/dbraw/zinc/26/16/37/286261637.db2.gz SRUGIFQLVCSSQO-VBKFSLOCSA-N 0 0 290.392 1.389 40 30 CDEBRN Cc1nnc(SCC#N)n1CCCN1CCCC1=O ZINC000004966589 170046621 /nfs/dbraw/zinc/04/66/21/170046621.db2.gz ZHMTZWKMEXWYFJ-UHFFFAOYSA-N 0 0 279.369 1.215 40 30 CDEBRN COc1ccc(Cl)cc1C/C=N\NC(N)=S ZINC000005030991 170058264 /nfs/dbraw/zinc/05/82/64/170058264.db2.gz GYAFKIOVDQPRNF-ACAGNQJTSA-N 0 0 257.746 1.710 40 30 CDEBRN N#CCNS(=O)(=O)c1ccc(OC(F)(F)F)cc1 ZINC000008379089 170334098 /nfs/dbraw/zinc/33/40/98/170334098.db2.gz SKLSNXRTZGJVSH-UHFFFAOYSA-N 0 0 280.227 1.387 40 30 CDEBRN CCCNC(=S)N/C=C1/C(=O)Oc2ccccc2C1=O ZINC000017221794 170730581 /nfs/dbraw/zinc/73/05/81/170730581.db2.gz GTKUOCIVXCYNFI-CSKARUKUSA-N 0 0 290.344 1.546 40 30 CDEBRN C=C1C[C@@H](C(=O)OCC)C[C@]1(C#N)S(=O)(=O)CC ZINC000096532236 265371995 /nfs/dbraw/zinc/37/19/95/265371995.db2.gz NFFSSZHPXNAZAE-ZYHUDNBSSA-N 0 0 271.338 1.213 40 30 CDEBRN N#Cc1cc([N+](=O)[O-])c(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000026508669 279506833 /nfs/dbraw/zinc/50/68/33/279506833.db2.gz RGBQOUHJVLOXBQ-UHFFFAOYSA-N 0 0 278.224 1.211 40 30 CDEBRN N#Cc1c2c(c(N)oc1=O)[C@@H](c1ccccc1)CC(=O)N2 ZINC000006001675 303178597 /nfs/dbraw/zinc/17/85/97/303178597.db2.gz PEUSHLRJQDYQSJ-SECBINFHSA-N 0 0 281.271 1.568 40 30 CDEBRN CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccccc1 ZINC000034965998 326902265 /nfs/dbraw/zinc/90/22/65/326902265.db2.gz AWTSMKWPFLGGPC-FMIVXFBMSA-N 0 0 257.297 1.154 40 30 CDEBRN C=C[C@@H](C)NC(=O)NCc1cc(C)nc(N(C)C)n1 ZINC000225592278 329528740 /nfs/dbraw/zinc/52/87/40/329528740.db2.gz QGDSWGUBNRRXAL-SECBINFHSA-N 0 0 263.345 1.225 40 30 CDEBRN COc1coc(/C=C\C(=O)c2ccc(O)c(O)c2)cc1=O ZINC000005104240 524938997 /nfs/dbraw/zinc/93/89/97/524938997.db2.gz RBWSQSXDQUWCFN-HYXAFXHYSA-N 0 0 288.255 1.956 40 30 CDEBRN CS(=O)(=O)OCc1ccccc1Br ZINC000038241615 525231204 /nfs/dbraw/zinc/23/12/04/525231204.db2.gz OHGZWVCJZKUAAE-UHFFFAOYSA-N 0 0 265.128 1.925 40 30 CDEBRN C=C[C@@H](COC)NC(=O)N1CCC(c2cncn2C)CC1 ZINC001348676306 966125521 /nfs/dbraw/zinc/12/55/21/966125521.db2.gz NSGIOGNBUWVPIZ-ZDUSSCGKSA-N 0 0 292.383 1.510 40 30 CDEBRN Cc1nc(-c2nnsc2C(=O)OCC#N)co1 ZINC000223861898 230399080 /nfs/dbraw/zinc/39/90/80/230399080.db2.gz BKBVWTIQHXUOMV-UHFFFAOYSA-N 0 0 250.239 1.182 40 30 CDEBRN C[C@H](c1ncn(CCC#N)n1)N1C(=O)c2ccccc2C1=O ZINC000095532239 185005342 /nfs/dbraw/zinc/00/53/42/185005342.db2.gz YLGQZJSWIGMKRV-SNVBAGLBSA-N 0 0 295.302 1.549 40 30 CDEBRN N#Cc1cc2[nH]c(=O)oc(=O)c2cc1Br ZINC000258818847 283118442 /nfs/dbraw/zinc/11/84/42/283118442.db2.gz CTETUJJLXSPPFU-UHFFFAOYSA-N 0 0 267.038 1.528 40 30 CDEBRN COc1ccc([C@@]2(O)CC(C)=NN2C(=O)CC#N)cc1 ZINC000408563147 355997267 /nfs/dbraw/zinc/99/72/67/355997267.db2.gz JBUBKYWNCGEDMD-AWEZNQCLSA-N 0 0 273.292 1.362 40 30 CDEBRN N#CC1(C#N)[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C(N)=O ZINC000001643315 355944005 /nfs/dbraw/zinc/94/40/05/355944005.db2.gz UVWTVGYLRXETGV-ZWNOBZJWSA-N 0 0 270.679 1.466 40 30 CDEBRN Cc1cc(C)n(/N=C\c2ccccn2)c(=O)c1C#N ZINC000004582423 356037536 /nfs/dbraw/zinc/03/75/36/356037536.db2.gz XDIZUBXQBYDZSS-MFOYZWKCSA-N 0 0 252.277 1.614 40 30 CDEBRN COc1ccccc1C(=O)ON=C1CCN(C(C)=O)CC1 ZINC000408605613 356020197 /nfs/dbraw/zinc/02/01/97/356020197.db2.gz GFEBOEVTKNBQDI-UHFFFAOYSA-N 0 0 290.319 1.850 40 30 CDEBRN CN1C(=O)CS[C@@H]1c1cn(Cc2ccc(C#N)cc2)nn1 ZINC000216752145 356432405 /nfs/dbraw/zinc/43/24/05/356432405.db2.gz AXNADLCFPXPDSC-CQSZACIVSA-N 0 0 299.359 1.402 40 30 CDEBRN Cc1c([C@@H]2Nc3ncccc3C(=O)N2)cc(C#N)n1C ZINC000072074766 356591764 /nfs/dbraw/zinc/59/17/64/356591764.db2.gz IHMKNLNPYHOIGD-CYBMUJFWSA-N 0 0 267.292 1.454 40 30 CDEBRN CC1CCC2(CC1)NC(=O)N(N=Cc1cccnc1)C2=O ZINC000003580866 358548059 /nfs/dbraw/zinc/54/80/59/358548059.db2.gz FOHAJRPMYGISRX-LICLKQGHSA-N 0 0 286.335 1.916 40 30 CDEBRN C#CCOC(=O)c1nn(-c2ccc(C)cc2C)nc1C ZINC000060696464 359825442 /nfs/dbraw/zinc/82/54/42/359825442.db2.gz QAPMPXSZVWWSAR-UHFFFAOYSA-N 0 0 269.304 1.983 40 30 CDEBRN C=CCNC(=O)CNS(=O)(=O)c1c(C)cc(C)cc1C ZINC000176861050 189011729 /nfs/dbraw/zinc/01/17/29/189011729.db2.gz OYKUTAHSVOQMOD-UHFFFAOYSA-N 0 0 296.392 1.192 40 30 CDEBRN COCc1nn(Cc2ccc(C)cc2)c(N)c1C#N ZINC000225845795 189765873 /nfs/dbraw/zinc/76/58/73/189765873.db2.gz RXCPPAKADWWOOR-UHFFFAOYSA-N 0 0 256.309 1.840 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(C)cc1 ZINC000218587003 373049303 /nfs/dbraw/zinc/04/93/03/373049303.db2.gz VTMKVEAUVVJMLN-AVGNSLFASA-N 0 0 252.335 1.711 40 30 CDEBRN N#Cc1nccnc1Nc1ccc(OCCO)cc1 ZINC000078882590 374358131 /nfs/dbraw/zinc/35/81/31/374358131.db2.gz KQXZHDRFAKGZEV-UHFFFAOYSA-N 0 0 256.265 1.463 40 30 CDEBRN CC(=O)N1CCC2(CC1)CC(=O)c1cc(C#N)ccc1O2 ZINC000225823586 375212591 /nfs/dbraw/zinc/21/25/91/375212591.db2.gz KSAKOLOOLPRCDO-UHFFFAOYSA-N 0 0 284.315 1.905 40 30 CDEBRN CCOC(=O)[C@]1(C#N)CC[C@H](S(=O)(=O)CC)C1 ZINC000217943641 375766002 /nfs/dbraw/zinc/76/60/02/375766002.db2.gz PFZKIOQZKIKZRB-GXSJLCMTSA-N 0 0 259.327 1.047 40 30 CDEBRN Cn1ccnc1N1CCC(NC(=O)Cn2cccn2)CC1 ZINC000328769908 375951695 /nfs/dbraw/zinc/95/16/95/375951695.db2.gz QWMHIXPDOCCHSA-UHFFFAOYSA-N 0 0 288.355 1.242 40 30 CDEBRN CC(=CC(O)(C(F)(F)F)C(F)(F)F)NNC(N)=S ZINC000016958408 390221546 /nfs/dbraw/zinc/22/15/46/390221546.db2.gz TZLCLAJZJQCGIR-CRKCGEKBSA-N 0 0 297.224 1.441 40 30 CDEBRN CC1=C(c2ccccc2)OS(=O)(=O)C[C@H]1N(C)C ZINC000031769464 390327391 /nfs/dbraw/zinc/32/73/91/390327391.db2.gz GWTIZKMKCVCGOF-GFCCVEGCSA-N 0 0 267.350 1.708 40 30 CDEBRN N#C[C@H]1CCCC[C@H]1OC(=O)CCCNC(=O)C1CC1 ZINC000078612002 390528915 /nfs/dbraw/zinc/52/89/15/390528915.db2.gz WHPCPNYDHODUKJ-CHWSQXEVSA-N 0 0 278.352 1.918 40 30 CDEBRN C=CCN1C(=O)CCC12CCN(S(=O)(=O)C1CC1)CC2 ZINC000096228089 390983016 /nfs/dbraw/zinc/98/30/16/390983016.db2.gz UNVNQSDMSRYXRK-UHFFFAOYSA-N 0 0 298.408 1.122 40 30 CDEBRN C=CCNC(=O)[C@@H]1C(=O)N[C@]2(C)C[C@H]1c1ccccc1O2 ZINC000004184497 391480037 /nfs/dbraw/zinc/48/00/37/391480037.db2.gz CUQUFBCHZVNRDZ-GHJWDPDVSA-N 0 0 286.331 1.317 40 30 CDEBRN C=C1CC[C@@H](O)[C@]2(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@@]12O ZINC000238768670 391495429 /nfs/dbraw/zinc/49/54/29/391495429.db2.gz CJLHTKGWEUGORV-ZVUGODGUSA-N 0 0 266.337 1.406 40 30 biogenic CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@H]1c1ccc(Cl)cc1 ZINC000242543344 391942396 /nfs/dbraw/zinc/94/23/96/391942396.db2.gz JXIIPOOIDZFKMM-HBNTYKKESA-N 0 0 255.726 1.990 40 30 CDEBRN O=C(O/N=C1\CCCc2nonc21)c1ccccc1 ZINC000059488900 392018114 /nfs/dbraw/zinc/01/81/14/392018114.db2.gz WFGVOQWCAVQHON-GXDHUFHOSA-N 0 0 257.249 1.967 40 30 CDEBRN C=C(C)COCCNC(=O)N1CCC[C@H]1[C@@H]1CCCO1 ZINC000225459911 130810863 /nfs/dbraw/zinc/81/08/63/130810863.db2.gz ZJRXSPCMXPDFBR-KBPBESRZSA-N 0 0 282.384 1.932 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc(Cl)cc1 ZINC000225664738 392748399 /nfs/dbraw/zinc/74/83/99/392748399.db2.gz COSXVMMEHCTKAV-GMTAPVOTSA-N 0 0 258.726 1.666 40 30 CDEBRN C=CCNC(=S)NN=c1nc(SC)[nH]cc1Cl ZINC000005671364 170126322 /nfs/dbraw/zinc/12/63/22/170126322.db2.gz BBVNDPWWOOHBPL-UHFFFAOYSA-N 0 0 289.817 1.829 40 30 CDEBRN CCN(CC)c1ccc(C=[NH+][N-]c2nnc(C)n2N)cc1 ZINC000005736494 170135469 /nfs/dbraw/zinc/13/54/69/170135469.db2.gz RSMPRCWNJJOTRV-MHWRWJLKSA-N 0 0 287.371 1.593 40 30 CDEBRN C=CCO[C@@H](C)n1c(C)c(Br)c(=O)[nH]c1=O ZINC000006483222 170204719 /nfs/dbraw/zinc/20/47/19/170204719.db2.gz PKARWJLDVIHUAW-ZETCQYMHSA-N 0 0 289.129 1.329 40 30 CDEBRN C=CCNC(=O)CSc1nnc2c3ccccc3[nH]c2n1 ZINC000006761188 170241776 /nfs/dbraw/zinc/24/17/76/170241776.db2.gz ADAYNJUPHGBXDS-UHFFFAOYSA-N 0 0 299.359 1.900 40 30 CDEBRN C=CCn1nnc(NC(=O)/C=C/c2ccccc2)n1 ZINC000010010792 170394809 /nfs/dbraw/zinc/39/48/09/170394809.db2.gz QXCWECZFCVVWTC-CMDGGOBGSA-N 0 0 255.281 1.511 40 30 CDEBRN C#CCNc1nc(C)nc2c1nnn2Cc1ccccc1 ZINC000035315889 172122634 /nfs/dbraw/zinc/12/26/34/172122634.db2.gz UYJZXTYICJMKBC-UHFFFAOYSA-N 0 0 278.319 1.623 40 30 CDEBRN Cc1cc(=O)oc2cc(OCCn3cnc(C#N)n3)ccc12 ZINC000077490970 177274994 /nfs/dbraw/zinc/27/49/94/177274994.db2.gz CCBLRENBZVDFJO-UHFFFAOYSA-N 0 0 296.286 1.644 40 30 CDEBRN Cn1cc([C@@H](NC(=O)c2nccnc2N)C(C)(C)C)cn1 ZINC000331028557 264099952 /nfs/dbraw/zinc/09/99/52/264099952.db2.gz WYTSDEOGOHKTSK-LLVKDONJSA-N 0 0 288.355 1.884 40 30 CDEBRN Nc1nnc(S[C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)s1 ZINC000100924946 295375612 /nfs/dbraw/zinc/37/56/12/295375612.db2.gz KYFDZLFAMJLBDD-KWBOPKPPSA-N 0 0 256.356 1.841 40 30 CDEBRN C#C[C@H](NC(=O)NC[C@@H](C)Cn1cccn1)C(C)C ZINC000225590314 527393925 /nfs/dbraw/zinc/39/39/25/527393925.db2.gz YRLYHBCBRXUPII-OLZOCXBDSA-N 0 0 262.357 1.476 40 30 CDEBRN CCC[C@@H]1CN(C(=O)Nc2ccnnc2C)CCO1 ZINC000330134113 527783938 /nfs/dbraw/zinc/78/39/38/527783938.db2.gz RPWOJQOLLZGOEE-LLVKDONJSA-N 0 0 264.329 1.831 40 30 CDEBRN COc1ccc(N2CCN(c3ocnc3C#N)CC2)cc1 ZINC000027562436 536703863 /nfs/dbraw/zinc/70/38/63/536703863.db2.gz LRTORDZCIFEVAU-UHFFFAOYSA-N 0 0 284.319 1.881 40 30 CDEBRN C=CCOC[C@@]12CCCO[C@@H]1CCN(C(=O)COC)C2 ZINC000096056933 185077035 /nfs/dbraw/zinc/07/70/35/185077035.db2.gz DKKIXORRJZIRDZ-HIFRSBDPSA-N 0 0 283.368 1.233 40 30 CDEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccc(C)n1 ZINC000096056524 185077419 /nfs/dbraw/zinc/07/74/19/185077419.db2.gz LBONVNWVNYHEGO-HUUCEWRRSA-N 0 0 299.374 1.782 40 30 CDEBRN C=CCOC[C@@H]1c2nnn(C)c2CCN1Cc1ccncc1 ZINC000096060509 185080723 /nfs/dbraw/zinc/08/07/23/185080723.db2.gz HFRLJSLSFHNNAR-OAHLLOKOSA-N 0 0 299.378 1.512 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(=O)(=O)CC)cc1 ZINC000218638700 539088329 /nfs/dbraw/zinc/08/83/29/539088329.db2.gz DSMSPQXUFBDYJH-MJBXVCDLSA-N 0 0 266.362 1.965 40 30 CDEBRN CNC/C(Cl)=N/S(=O)(=O)c1ccc(C)cc1 ZINC000008034772 290637368 /nfs/dbraw/zinc/63/73/68/290637368.db2.gz KPTLQKCMVDTPPR-RAXLEYEMSA-N 0 0 260.746 1.540 40 30 in-vitro CDEBRN CCOC(=O)[C@@]1(C#N)C[C@@H](S(=O)(=O)CC)C[C@@H]1C ZINC000096532415 342250135 /nfs/dbraw/zinc/25/01/35/342250135.db2.gz ZYOMNLYOJVXKTB-JBLDHEPKSA-N 0 0 273.354 1.293 40 30 CDEBRN CCOC(=O)C(=NNc1ccc2c(c1)OCO2)C(C)=O ZINC000100206303 185707918 /nfs/dbraw/zinc/70/79/18/185707918.db2.gz UDKMXOXGMSXIAP-QINSGFPZSA-N 0 0 278.264 1.335 40 30 CDEBRN N#Cc1ccc(-c2ccc(/C=N/NC(N)=S)o2)cc1 ZINC000168006493 348762417 /nfs/dbraw/zinc/76/24/17/348762417.db2.gz NYTIDGYCGSAWGC-LZYBPNLTSA-N 0 0 270.317 1.985 40 30 CDEBRN C=CCNC(=O)N1CCC2(CC1)CCS(=O)(=O)CC2 ZINC000336419348 356172778 /nfs/dbraw/zinc/17/27/78/356172778.db2.gz MBVSATKXZBWMJA-UHFFFAOYSA-N 0 0 286.397 1.173 40 30 CDEBRN N#Cc1ccc(N2C(=O)[C@H]3[C@H]4C=C[C@H](O4)[C@H]3C2=O)cc1 ZINC000036047065 283152936 /nfs/dbraw/zinc/15/29/36/283152936.db2.gz CLFQIEKJOLDOEQ-FNFFVJSTSA-N 0 0 266.256 1.001 40 30 CDEBRN N#CCC[C@@H](CC#N)N1CCN([C@H](CC#N)CCC#N)CC1 ZINC000019365443 356482683 /nfs/dbraw/zinc/48/26/83/356482683.db2.gz LGQVPACUGWLKCJ-HOTGVXAUSA-N 0 0 298.394 1.776 40 30 CDEBRN Cc1ncnc2c1ncn2/N=C\c1ccc([N+](=O)[O-])cc1 ZINC000031623578 356767700 /nfs/dbraw/zinc/76/77/00/356767700.db2.gz ZDGGIBJWILNSQL-FMQZQXMHSA-N 0 0 282.263 1.925 40 30 CDEBRN CCN(C(=[NH2+])Nc1nc(C)cc(=O)[n-]1)c1ccccc1 ZINC000016991939 357582596 /nfs/dbraw/zinc/58/25/96/357582596.db2.gz QZMIWABOFUYOQE-UHFFFAOYSA-N 0 0 271.324 1.551 40 30 CDEBRN COCc1nn(Cc2ccc(OC)cc2)c(N)c1C#N ZINC000225847698 359545627 /nfs/dbraw/zinc/54/56/27/359545627.db2.gz PUUCTVGXLJOCNK-UHFFFAOYSA-N 0 0 272.308 1.540 40 30 CDEBRN C=CCNC(=O)[C@H]1C=CCN1C(=O)c1ccc(F)cc1 ZINC000019016075 364069469 /nfs/dbraw/zinc/06/94/69/364069469.db2.gz LJQBXDACMCXIGJ-CYBMUJFWSA-N 0 0 274.295 1.509 40 30 CDEBRN CC(C)=NN(Cc1ccc(N)cc1)[C@@H]1CCS(=O)(=O)C1 ZINC000575420014 364819407 /nfs/dbraw/zinc/81/94/07/364819407.db2.gz DCSZYGHXAMGAPH-CQSZACIVSA-N 0 0 295.408 1.654 40 30 CDEBRN C=CCN1CCN(C(=O)[C@H]2CCCO2)Cc2cccnc21 ZINC000306124382 364946836 /nfs/dbraw/zinc/94/68/36/364946836.db2.gz BNUVMIXDHHWEHC-CQSZACIVSA-N 0 0 287.363 1.595 40 30 CDEBRN C=CCO[C@@H]1CCN2C(=O)[C@@H](CC(C)C)NC(=O)[C@@H]2C1 ZINC000003839875 371068534 /nfs/dbraw/zinc/06/85/34/371068534.db2.gz IGNHKQDVYFXLOQ-UPJWGTAASA-N 0 0 280.368 1.093 40 30 biogenic,in-vitro CDEBRN C#CCNC(=O)c1onc(-c2ccc(F)cc2)c1[C@H](C)O ZINC000225434057 374388685 /nfs/dbraw/zinc/38/86/85/374388685.db2.gz BMQWOJLRFSOGGJ-VIFPVBQESA-N 0 0 288.278 1.897 40 30 biogenic,in-vitro CDEBRN N#Cc1c(Cl)nsc1NC[C@H](O)COCC1CC1 ZINC000078988030 374750272 /nfs/dbraw/zinc/75/02/72/374750272.db2.gz WOHDLDMCKUZNTC-QMMMGPOBSA-N 0 0 287.772 1.868 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](C=O)[C@@H]1c1ccc(F)cc1 ZINC000218651615 374954240 /nfs/dbraw/zinc/95/42/40/374954240.db2.gz YBBDUTHAQPKKSK-SRVKXCTJSA-N 0 0 256.298 1.541 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccccc2)[C@@]1(C#N)C=O ZINC000225632746 375174663 /nfs/dbraw/zinc/17/46/63/375174663.db2.gz HSGZMAKLPZLPIZ-FRRDWIJNSA-N 0 0 263.318 1.296 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218355227 375819897 /nfs/dbraw/zinc/81/98/97/375819897.db2.gz UCFZAHLAQOZEMF-NEPJUHHUSA-N 0 0 278.308 1.760 40 30 CDEBRN COC1=CC(=O)O[C@@](/C=C\c2ccccc2)(OC)C1=O ZINC000031817554 284755252 /nfs/dbraw/zinc/75/52/52/284755252.db2.gz DNQQKENQQURSCZ-WHLNPGIBSA-N 0 0 274.272 1.699 40 30 CDEBRN O=C1Nc2ccccc2/C1=N\N1C(=O)[C@@H]2C=CC=C[C@@H]2C1=O ZINC000101662846 296400087 /nfs/dbraw/zinc/40/00/87/296400087.db2.gz YDORDVNVRIDEHO-AOOOYVTPSA-N 0 0 293.282 1.070 40 30 CDEBRN Cc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000001652562 390140244 /nfs/dbraw/zinc/14/02/44/390140244.db2.gz JQEXXPUOZCCDLF-YVLHZVERSA-N 0 0 279.299 1.880 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccccn1 ZINC000096057833 391766324 /nfs/dbraw/zinc/76/63/24/391766324.db2.gz GWGJJERPJRYQEU-RRFJBIMHSA-N 0 0 288.347 1.656 40 30 CDEBRN CC[C@@H]1CN(CC(=O)N[C@@](C)(C#N)C2CC2)CCS1 ZINC000076072081 392521043 /nfs/dbraw/zinc/52/10/43/392521043.db2.gz QHVZCXRYSFVFRZ-OCCSQVGLSA-N 0 0 281.425 1.622 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@H](C)[C@@H]3CC(=O)[C@H](O)[C@@]3(C)C[C@H]12 ZINC000096295994 393174479 /nfs/dbraw/zinc/17/44/79/393174479.db2.gz RSIRJQBBTRXQHY-NPZCKLCXSA-N 0 0 264.321 1.470 40 30 biogenic,in-vitro CDEBRN C=CCN(C(=O)c1ccccc1)[C@H]1CCS(=O)(=O)C1 ZINC000005059333 170062344 /nfs/dbraw/zinc/06/23/44/170062344.db2.gz HEQPSZMLKOQXJZ-ZDUSSCGKSA-N 0 0 279.361 1.502 40 30 CDEBRN COC(=O)C[C@@]1(O)OC(c2ccc(Cl)cc2)=CC1=O ZINC000005526168 170108302 /nfs/dbraw/zinc/10/83/02/170108302.db2.gz DBVZNDQTFOIXRA-CYBMUJFWSA-N 0 0 282.679 1.532 40 30 CDEBRN C=CCN(CC(OC)OC)S(=O)(=O)c1ccccc1 ZINC000005526487 170108610 /nfs/dbraw/zinc/10/86/10/170108610.db2.gz QKAZPOVAOAYETC-UHFFFAOYSA-N 0 0 285.365 1.482 40 30 CDEBRN N#C[C@H](C(=O)C(N)=O)c1ccc(Cl)cc1Cl ZINC000006511402 170208681 /nfs/dbraw/zinc/20/86/81/170208681.db2.gz UPNYJXRHAYIWKA-ZETCQYMHSA-N 0 0 257.076 1.655 40 30 CDEBRN C=CCn1c(CCCNC(=O)COC)nc2ccccc21 ZINC000007343647 170277727 /nfs/dbraw/zinc/27/77/27/170277727.db2.gz FXTMLPRGACXVQT-UHFFFAOYSA-N 0 0 287.363 1.918 40 30 CDEBRN O=c1[nH]cnc2nc(NN=Cc3ccccc3)[nH]c21 ZINC000035188426 172043576 /nfs/dbraw/zinc/04/35/76/172043576.db2.gz WXNJIGJPNVLXNG-UUASQNMZSA-N 0 0 254.253 1.092 40 30 CDEBRN COc1cccc(C=NN2C(=O)CSC2=S)c1OC ZINC000036611929 172640570 /nfs/dbraw/zinc/64/05/70/172640570.db2.gz KNUSJMVYPRNZTF-AWNIVKPZSA-N 0 0 296.373 1.898 40 30 CDEBRN N#C[C@@H]1CCCC[C@H]1OC(=O)C[C@@H]1CCS(=O)(=O)C1 ZINC000078612161 177359837 /nfs/dbraw/zinc/35/98/37/177359837.db2.gz MIEISUASJIOAKR-SDDRHHMPSA-N 0 0 285.365 1.437 40 30 CDEBRN CC(C)OC(=O)N1CCC(Nc2nccnc2C#N)CC1 ZINC000079035011 177418561 /nfs/dbraw/zinc/41/85/61/177418561.db2.gz BJBWAMFZPSJXML-UHFFFAOYSA-N 0 0 289.339 1.770 40 30 CDEBRN N#CCN1CCN(C(=O)C[C@H]2OCCc3ccccc32)CC1 ZINC000073099729 260165312 /nfs/dbraw/zinc/16/53/12/260165312.db2.gz MJSVMIGSRRBWDU-MRXNPFEDSA-N 0 0 299.374 1.358 40 30 CDEBRN CC(=NNC(=S)Nc1nccs1)c1ccccn1 ZINC000016940466 275401386 /nfs/dbraw/zinc/40/13/86/275401386.db2.gz ZKDZODSVPQCQJV-OVCLIPMQSA-N 0 0 277.378 1.671 40 30 CDEBRN COC(=O)[C@H]1CN(C(=O)C2(C#N)CC2)c2ccccc2O1 ZINC000225992154 277133258 /nfs/dbraw/zinc/13/32/58/277133258.db2.gz JTEKKJZYJHRVPF-GFCCVEGCSA-N 0 0 286.287 1.257 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@H](O)[C@H]12 ZINC000253388441 277811846 /nfs/dbraw/zinc/81/18/46/277811846.db2.gz VNVJJYZZBJKJFF-WOVUHFDESA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN CC(C)OC[C@@H]1CC[C@H]2[C@@H]1OCCN2C(=O)CC#N ZINC000096249919 279683497 /nfs/dbraw/zinc/68/34/97/279683497.db2.gz GVSTXRXQPQZIOF-SGMGOOAPSA-N 0 0 266.341 1.331 40 30 CDEBRN Cc1cccc(C)c1NN=C1C(=O)N(C)C(=O)N(C)C1=O ZINC000001721127 281211979 /nfs/dbraw/zinc/21/19/79/281211979.db2.gz FAYAFWKLSHOECH-UHFFFAOYSA-N 0 0 288.307 1.122 40 30 CDEBRN O=C(NCC1=CCCOC1)N1CCOC[C@@H]1CC(F)F ZINC000329715617 295377102 /nfs/dbraw/zinc/37/71/02/295377102.db2.gz VFVKQRVLDUOBGE-NSHDSACASA-N 0 0 290.310 1.603 40 30 CDEBRN CCOC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccccc1C ZINC000072467752 327110902 /nfs/dbraw/zinc/11/09/02/327110902.db2.gz FFUXAHMXRIZEQC-AWEZNQCLSA-N 0 0 298.346 1.903 40 30 CDEBRN C#C[C@H](NC(=O)NCCCNC(=O)C1CCC1)C(C)C ZINC000225592606 329528811 /nfs/dbraw/zinc/52/88/11/329528811.db2.gz RIIFCGHGGHLXAP-ZDUSSCGKSA-N 0 0 279.384 1.250 40 30 CDEBRN Cc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@]2(C#N)C=O)cc1 ZINC000218245622 333129744 /nfs/dbraw/zinc/12/97/44/333129744.db2.gz YIQGUVSTHMTJAK-JHJVBQTASA-N 0 0 263.318 1.214 40 30 CDEBRN CC1=CC(C)(C)N2c3c(cccc31)C(=NNC(N)=[NH2+])C2=O ZINC001740816746 1184525993 /nfs/dbraw/zinc/52/59/93/1184525993.db2.gz SJAHAXASMGUXKD-WOJGMQOQSA-N 0 0 283.335 1.416 40 30 CDEBRN CN1C[C@@H](F)[C@@H](OCc2nc3cc(C#N)ccc3[nH]2)C1 ZINC000096112284 185100759 /nfs/dbraw/zinc/10/07/59/185100759.db2.gz NQYIDLWSOLTFKX-MFKMUULPSA-N 0 0 274.299 1.603 40 30 biogenic,in-vitro CDEBRN C#CCOc1ccc(C(=S)N2CCOCC2)cc1 ZINC000006021215 348729339 /nfs/dbraw/zinc/72/93/39/348729339.db2.gz HQJQJWNQYRKTDP-UHFFFAOYSA-N 0 0 261.346 1.706 40 30 CDEBRN CO[C@@H]1CC[C@@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000001852094 355953870 /nfs/dbraw/zinc/95/38/70/355953870.db2.gz XJDHJEIADRDAQF-AAEUAGOBSA-N 0 0 286.349 1.852 40 30 CDEBRN N#Cc1ccc(N2CCC[C@@H]2C(=O)NC2CC2)c(F)c1 ZINC000134896382 356453943 /nfs/dbraw/zinc/45/39/43/356453943.db2.gz HDCJSTNYOPCFPJ-CQSZACIVSA-N 0 0 273.311 1.945 40 30 CDEBRN CCOC(=O)c1ccc(N2CCCC2=O)cc1C#N ZINC000199818189 358096838 /nfs/dbraw/zinc/09/68/38/358096838.db2.gz XQMHQERQAZONCO-UHFFFAOYSA-N 0 0 258.277 1.862 40 30 CDEBRN COc1ccc(C[C@@H](N)C#N)cc1Br ZINC000095096689 366450626 /nfs/dbraw/zinc/45/06/26/366450626.db2.gz IQFHEPQVXZHWPG-MRVPVSSYSA-N 0 0 255.115 1.851 40 30 CDEBRN COc1cc(/C=N/O)ccc1OCC(=O)N1CCCC1 ZINC000226364139 360697958 /nfs/dbraw/zinc/69/79/58/360697958.db2.gz LWWNMHNKUGTWDQ-OQLLNIDSSA-N 0 0 278.308 1.505 40 30 CDEBRN C=CCO[C@@H](C)n1c(C)cc(=O)n([C@H](C)OCC=C)c1=O ZINC000001634928 361467593 /nfs/dbraw/zinc/46/75/93/361467593.db2.gz LIWJALROXHOYQH-STQMWFEESA-N 0 0 294.351 1.761 40 30 CDEBRN COc1cc(N2CCCCC2)ccc1/C=N/NC(N)=S ZINC000409239411 363979111 /nfs/dbraw/zinc/97/91/11/363979111.db2.gz NHMZLUWREPZXST-MHWRWJLKSA-N 0 0 292.408 1.853 40 30 CDEBRN CCCCCCCCNC(=O)C(=O)NCCOC ZINC000103752216 364779663 /nfs/dbraw/zinc/77/96/63/364779663.db2.gz WRTSUHAWACVYBL-UHFFFAOYSA-N 0 0 258.362 1.226 40 30 CDEBRN Cc1ccccc1NC(=O)NCC#CCN1CCOCC1 ZINC000075164934 367957792 /nfs/dbraw/zinc/95/77/92/367957792.db2.gz BGUXHSFHGFTJKX-UHFFFAOYSA-N 0 0 287.363 1.452 40 30 CDEBRN COc1cc(C#N)c(S(=O)(=O)N2CCCCC2)cc1N ZINC000223704393 370073963 /nfs/dbraw/zinc/07/39/63/370073963.db2.gz AKARHRATPYPSCZ-UHFFFAOYSA-N 0 0 295.364 1.324 40 30 CDEBRN C=C1C(=O)O[C@@H]2C3=C(C)C(=O)C[C@@H]3[C@H](C)C[C@H](O)[C@@H]12 ZINC000253388439 373682150 /nfs/dbraw/zinc/68/21/50/373682150.db2.gz VNVJJYZZBJKJFF-FRXDIREXSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN C#CCN(C)C(=O)c1c(-c2cccnc2)noc1[C@H](C)O ZINC000253401479 373690715 /nfs/dbraw/zinc/69/07/15/373690715.db2.gz MZZONODXESPWRD-JTQLQIEISA-N 0 0 285.303 1.495 40 30 biogenic,in-vitro CDEBRN Cn1nc(C#N)c2c1CN(C(=O)CC1CC1)CCC2 ZINC000096083736 375055470 /nfs/dbraw/zinc/05/54/70/375055470.db2.gz QMPJABQDZIWEAK-UHFFFAOYSA-N 0 0 258.325 1.367 40 30 CDEBRN N#CCCCS(=O)(=O)N1CC[C@@H](Oc2cccnc2)C1 ZINC000132664664 375560875 /nfs/dbraw/zinc/56/08/75/375560875.db2.gz PSOFSEWTNMTGBR-CYBMUJFWSA-N 0 0 295.364 1.168 40 30 CDEBRN CC1=C2C=C(CO)[C@H](CO)CC[C@@]2(C)CCC1=O ZINC000031166332 375752159 /nfs/dbraw/zinc/75/21/59/375752159.db2.gz DPBOXKYWJVXMAW-NHYWBVRUSA-N 0 0 250.338 1.993 40 30 biogenic,in-vitro CDEBRN Cc1cc(N(C)C)nc(NC(=O)N[C@@]2(C)CCCOC2)n1 ZINC000328650316 375907877 /nfs/dbraw/zinc/90/78/77/375907877.db2.gz JCOACMQUWZPFBC-AWEZNQCLSA-N 0 0 293.371 1.555 40 30 CDEBRN C=CCN1CCC2(CCN(c3ncccn3)CC2)C1=O ZINC000096046822 378357359 /nfs/dbraw/zinc/35/73/59/378357359.db2.gz KJEPMOXAGLYTLV-UHFFFAOYSA-N 0 0 272.352 1.482 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccc(OC)cc2)[C@H]1S(C)(=O)=O ZINC000252516199 256690081 /nfs/dbraw/zinc/69/00/81/256690081.db2.gz QMQSEHIODDQHAI-BFHYXJOUSA-N 0 0 295.360 1.362 40 30 CDEBRN CC1=C[C@@]2(OC=C(C3CCC(C=O)CC3)C2=O)OC1=O ZINC000003919238 390149906 /nfs/dbraw/zinc/14/99/06/390149906.db2.gz NQSKLGFKNUGTFE-QKFMDRJYSA-N 0 0 276.288 1.674 40 30 CDEBRN CC(C)Oc1cncc(C(=O)N2CC[C@H]3O[C@H]3C2)c1 ZINC000242701755 390415435 /nfs/dbraw/zinc/41/54/35/390415435.db2.gz WOHJUKWFYCYWRY-OLZOCXBDSA-N 0 0 262.309 1.482 40 30 CDEBRN C=CCNC(=O)Nc1c[nH]c2ccc(OC)nc2c1=O ZINC000012222668 391642504 /nfs/dbraw/zinc/64/25/04/391642504.db2.gz XZDIKWDMQGRPQI-UHFFFAOYSA-N 0 0 274.280 1.652 40 30 CDEBRN O=S(=O)(On1nnc2ccccc21)c1ccccc1 ZINC000003158073 392705136 /nfs/dbraw/zinc/70/51/36/392705136.db2.gz JFPIODIIWKKJAZ-UHFFFAOYSA-N 0 0 275.289 1.249 40 30 CDEBRN CO[C@H]1CN(C(=O)c2cccc(C#N)c2)[C@@H]2COC[C@H]12 ZINC000096064158 286072244 /nfs/dbraw/zinc/07/22/44/286072244.db2.gz NJDKZFOKHAXGBT-MJBXVCDLSA-N 0 0 272.304 1.044 40 30 CDEBRN COC(=O)[C@@H](NC(=O)Cc1ccccc1)C(C)(C)S ZINC000004809333 170020358 /nfs/dbraw/zinc/02/03/58/170020358.db2.gz BAYIPFOZUWVTEH-GFCCVEGCSA-N 0 0 281.377 1.595 40 30 CDEBRN C=CCSc1sc2c([nH]c(=O)[nH]c2=O)c1C#N ZINC000004987650 170049335 /nfs/dbraw/zinc/04/93/35/170049335.db2.gz DQUPICUJXBPOQJ-UHFFFAOYSA-N 0 0 265.319 1.840 40 30 CDEBRN COc1ccc(C(=O)N=C(N)n2nc(C)cc2C)cc1 ZINC000006484640 170204712 /nfs/dbraw/zinc/20/47/12/170204712.db2.gz UIEIRVRRFXMAJW-UHFFFAOYSA-N 0 0 272.308 1.512 40 30 CDEBRN C=CCNC(=O)C(=O)N[C@H](C)c1ccc(F)cc1 ZINC000022540435 171390432 /nfs/dbraw/zinc/39/04/32/171390432.db2.gz BEHHQNYNUNXBEB-SECBINFHSA-N 0 0 250.273 1.305 40 30 CDEBRN C=CCNC(=O)[C@@H]1CCC(=O)N(C)[C@H]1c1cccs1 ZINC000072238185 176346670 /nfs/dbraw/zinc/34/66/70/176346670.db2.gz VWVAGEALOGMYRR-ZWNOBZJWSA-N 0 0 278.377 1.960 40 30 CDEBRN C=CCOc1ccc(C(=O)N2CCn3nc(C)nc3C2)cc1 ZINC000072398065 176396182 /nfs/dbraw/zinc/39/61/82/176396182.db2.gz BXLSMLBMXQMCPI-UHFFFAOYSA-N 0 0 298.346 1.807 40 30 CDEBRN C=C(C)CN1CCN(C(=O)c2noc3c2CCCC3)CC1 ZINC000072398256 176396611 /nfs/dbraw/zinc/39/66/11/176396611.db2.gz QEMCRIGKQRLPMW-UHFFFAOYSA-N 0 0 289.379 1.887 40 30 CDEBRN CSC[C@@H](C)NS(=O)(=O)c1ccc(C#N)cc1C ZINC000077392781 177262648 /nfs/dbraw/zinc/26/26/48/177262648.db2.gz BKPJAXXHKPGHAP-SNVBAGLBSA-N 0 0 284.406 1.897 40 30 CDEBRN Cc1csc(/C(=N/OC(=O)c2ccco2)C(N)=O)n1 ZINC000003172628 526304919 /nfs/dbraw/zinc/30/49/19/526304919.db2.gz VZMCGFXEOVIGQX-RIYZIHGNSA-N 0 0 279.277 1.091 40 30 CDEBRN C=CCOCCN1C(=O)[C@@H]2CC=C(Cl)C[C@H]2C1=O ZINC000104973731 1174696026 /nfs/dbraw/zinc/69/60/26/1174696026.db2.gz UPGPDPMHQNSWIX-GHMZBOCLSA-N 0 0 269.728 1.707 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(OCC(=O)OC)c(C)c1 ZINC000006471807 342334568 /nfs/dbraw/zinc/33/45/68/342334568.db2.gz DHWWVZGNQHYGDX-UHFFFAOYSA-N 0 0 299.348 1.011 40 30 CDEBRN NC(=O)COc1ccc(/C=N/O)cc1Br ZINC000103607883 348761336 /nfs/dbraw/zinc/76/13/36/348761336.db2.gz OMJNWZTUZRIUOR-UUILKARUSA-N 0 0 273.086 1.121 40 30 CDEBRN NC(=[NH2+])N=NC1CCCC[C@H]1c1cc(C(=O)[O-])ccn1 ZINC000016778479 303219695 /nfs/dbraw/zinc/21/96/95/303219695.db2.gz METDHJVATUVKQG-CHVKRKBBSA-N 0 0 275.312 1.276 40 30 CDEBRN N#CC1(c2ccc(C(=O)N3CCC[C@H]3CO)cc2)CC1 ZINC000133242342 187673692 /nfs/dbraw/zinc/67/36/92/187673692.db2.gz AGRVODKMUGCBOS-AWEZNQCLSA-N 0 0 270.332 1.839 40 30 CDEBRN N#CCC(=O)N1NC2=C(CCCC2)[C@@]1(O)C(F)(F)F ZINC000005008198 363271384 /nfs/dbraw/zinc/27/13/84/363271384.db2.gz WBVQGOPHIMCBSN-OIBJUYFYSA-N 0 0 275.230 1.539 40 30 CDEBRN CCCn1nnnc1NC(=O)c1ccccc1[N+](=O)[O-] ZINC000000569455 355917532 /nfs/dbraw/zinc/91/75/32/355917532.db2.gz ZDCIKZHOSNMGPH-UHFFFAOYSA-N 0 0 276.256 1.628 40 30 CDEBRN CC/C(C)=N\NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000004683665 356041068 /nfs/dbraw/zinc/04/10/68/356041068.db2.gz OJNCYSAGADJYOY-ZROIWOOFSA-N 0 0 283.353 1.709 40 30 CDEBRN CCC(=O)ONC(=N)Cn1nc(C(F)(F)F)cc1C ZINC000036612066 356407129 /nfs/dbraw/zinc/40/71/29/356407129.db2.gz JVMVXCBHQKYNJD-UHFFFAOYSA-N 0 0 278.234 1.436 40 30 CDEBRN C/C(=N\N(C)/C=N/S(C)(=O)=O)c1ccccc1 ZINC000016940059 356449054 /nfs/dbraw/zinc/44/90/54/356449054.db2.gz CXYKQYVGYVLDLP-JOWSBRCASA-N 0 0 253.327 1.330 40 30 CDEBRN C=CCNC(=S)/N=C1/N=[S@](C)(=O)c2ccccc21 ZINC000017108149 356453981 /nfs/dbraw/zinc/45/39/81/356453981.db2.gz OQWPFXGJDASRLW-GPZRYRNASA-N 0 0 279.390 1.964 40 30 CDEBRN N#Cc1cnc2nc(-c3ccc(Cl)cc3)nn2c1N ZINC000020479157 283243550 /nfs/dbraw/zinc/24/35/50/283243550.db2.gz BMSWZPWYAUALIK-UHFFFAOYSA-N 0 0 270.683 1.899 40 30 CDEBRN N=C(NN=Cc1ccccc1O)NN=Cc1ccccc1O ZINC000059369505 357429839 /nfs/dbraw/zinc/42/98/39/357429839.db2.gz HSTUAUQOBCWZDR-XFQWXJFMSA-N 0 0 297.318 1.580 40 30 CDEBRN COc1ccc(C2=C(C(C)=O)[C@H](C)NC(=S)N2)cc1 ZINC000082086915 358146262 /nfs/dbraw/zinc/14/62/62/358146262.db2.gz JQBJRCVOKIAUAD-QMMMGPOBSA-N 0 0 276.361 1.862 40 30 CDEBRN CN(CCC#N)S(=O)(=O)C[C@]12CC[C@H](CC1=O)C2(C)C ZINC000005699690 358723667 /nfs/dbraw/zinc/72/36/67/358723667.db2.gz AONWRLASDODURG-BXUZGUMPSA-N 0 0 298.408 1.557 40 30 CDEBRN NC(=S)N/N=C/C(=O)c1ccc(Br)cc1 ZINC000104086260 358945836 /nfs/dbraw/zinc/94/58/36/358945836.db2.gz LCVKZOUFPQUATN-LFYBBSHMSA-N 0 0 286.154 1.451 40 30 CDEBRN N#Cc1ccc(Cl)cc1NC(=O)CN1CCOCC1 ZINC000023423401 359131324 /nfs/dbraw/zinc/13/13/24/359131324.db2.gz HEZIRTJDSMTPBC-UHFFFAOYSA-N 0 0 279.727 1.482 40 30 CDEBRN N#C[C@H](C(=O)N1CCCC1)c1cc(Cl)ncn1 ZINC000225828816 359620079 /nfs/dbraw/zinc/62/00/79/359620079.db2.gz FVBKURDMZKHGKL-QMMMGPOBSA-N 0 0 250.689 1.360 40 30 CDEBRN CC(C)(C)OC(=O)N1CC[C@H](CCOS(C)(=O)=O)C1 ZINC000095083456 360549803 /nfs/dbraw/zinc/54/98/03/360549803.db2.gz ITAMCMGHPLATPO-SNVBAGLBSA-N 0 0 293.385 1.610 40 30 CDEBRN CCn1nnnc1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000000514934 364187406 /nfs/dbraw/zinc/18/74/06/364187406.db2.gz ZMGJECBDKWHZGN-UHFFFAOYSA-N 0 0 296.674 1.891 40 30 CDEBRN COC(=O)C[C@@H](C)NC(=O)c1cccc(CC#N)c1 ZINC000074689977 364776098 /nfs/dbraw/zinc/77/60/98/364776098.db2.gz OIQVUCARUMXIPS-SNVBAGLBSA-N 0 0 260.293 1.434 40 30 CDEBRN CCOC(=O)c1nnn(-c2ccccc2C#N)c1C ZINC000000117320 373832649 /nfs/dbraw/zinc/83/26/49/373832649.db2.gz UNMRUMQKBZIHLM-UHFFFAOYSA-N 0 0 256.265 1.624 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@@H]12)C(C)=CC(=O)[C@H]3O ZINC000100064484 374157559 /nfs/dbraw/zinc/15/75/59/374157559.db2.gz XAFJIIZCMNHLRS-YSVLLXOLSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN COCCn1nc(OCc2ccccc2)c(C#N)c1N ZINC000225838021 375217504 /nfs/dbraw/zinc/21/75/04/375217504.db2.gz GYNLDRNJEZXRLG-UHFFFAOYSA-N 0 0 272.308 1.562 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@H]1C=O ZINC000218588812 375860016 /nfs/dbraw/zinc/86/00/16/375860016.db2.gz VVACXPSTSWILHC-OUAUKWLOSA-N 0 0 258.726 1.666 40 30 CDEBRN C=CCOCc1cncc2c1CCN([C@@H]1CCOC1)C2 ZINC000096189373 378371135 /nfs/dbraw/zinc/37/11/35/378371135.db2.gz HNLGNDVEYVURSW-OAHLLOKOSA-N 0 0 274.364 1.931 40 30 CDEBRN CC(C)(C)c1c(C#N)c(=S)[nH]cc1S(C)(=O)=O ZINC000095097890 184945078 /nfs/dbraw/zinc/94/50/78/184945078.db2.gz BSOXARJTPCQCBD-UHFFFAOYSA-N 0 0 270.379 1.943 40 30 CDEBRN C[C@@H](/C(=N/[O-])c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096524479 390538681 /nfs/dbraw/zinc/53/86/81/390538681.db2.gz ZNGSZSQMEQQMEE-UKMFXHQASA-N 0 0 272.282 1.206 40 30 CDEBRN N#C[C@@H]1COCCN1C(=O)c1cccc(N2CCCC2=O)c1 ZINC000173116892 392532614 /nfs/dbraw/zinc/53/26/14/392532614.db2.gz CDGZARVNCCHGPZ-CQSZACIVSA-N 0 0 299.330 1.178 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C/[C@@H](O)[C@@H]12 ZINC000005282655 170082474 /nfs/dbraw/zinc/08/24/74/170082474.db2.gz KNEQPJSDSYNUHP-SPJOZHNMSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN C=C(C)CNC(=S)N1CCN(C(=O)OCC)CC1 ZINC000006463547 170202800 /nfs/dbraw/zinc/20/28/00/170202800.db2.gz FLUWGULRJLPRDH-UHFFFAOYSA-N 0 0 271.386 1.211 40 30 CDEBRN Cc1[nH]c2ccccc2c1C=NN1CC(=O)NC1=O ZINC000008216540 170324848 /nfs/dbraw/zinc/32/48/48/170324848.db2.gz BILOIZLFHCATCB-MKMNVTDBSA-N 0 0 256.265 1.362 40 30 CDEBRN NC(=S)N/N=C\c1ccc(Br)s1 ZINC000008649414 170343848 /nfs/dbraw/zinc/34/38/48/170343848.db2.gz YNGNVBDKJLKURJ-OQFOIZHKSA-N 0 0 264.173 1.678 40 30 CDEBRN O=C(C=C1N[C@@H]2CCCC[C@@H]2NC1=O)c1cccs1 ZINC000022115305 171353079 /nfs/dbraw/zinc/35/30/79/171353079.db2.gz WVBJXHAAPPRMLS-ITYVAHBBSA-N 0 0 276.361 1.845 40 30 CDEBRN NC(=N[N+](=O)[O-])NN=Cc1ccc(-c2ccccc2)cc1 ZINC000038826722 174156582 /nfs/dbraw/zinc/15/65/82/174156582.db2.gz NNQOUGSRYAOXIV-YBEGLDIGSA-N 0 0 283.291 1.993 40 30 CDEBRN CSc1ncnc(N(C)Cc2cn(C)nc2C)c1C#N ZINC000072239491 176347531 /nfs/dbraw/zinc/34/75/31/176347531.db2.gz BDYJSHZAIRGNBF-UHFFFAOYSA-N 0 0 288.380 1.749 40 30 CDEBRN C=C(C)[C@@]12O[C@@H]1[C@@]1(C)C(=C[C@H]2O)CC[C@@H](O)[C@@H]1C ZINC000036375390 277797704 /nfs/dbraw/zinc/79/77/04/277797704.db2.gz CHWPMFMUQATVNK-ARYYTZDLSA-N 0 0 250.338 1.798 40 30 biogenic,in-vitro CDEBRN C=CCNC(=O)[C@@H]1CC(=O)N(C)[C@@H]1c1ccc(F)cc1 ZINC000072242283 277870639 /nfs/dbraw/zinc/87/06/39/277870639.db2.gz GJPZZVFFIZADHT-TZMCWYRMSA-N 0 0 276.311 1.647 40 30 CDEBRN CO[C@@]12C=C[C@@H]3C1[C@H](C=C2)C(C#N)(C#N)C3(C#N)C#N ZINC000101045250 294169755 /nfs/dbraw/zinc/16/97/55/294169755.db2.gz RSCUMOIQLPYBJG-WPGJDHDJSA-N 0 0 262.272 1.441 40 30 CDEBRN N#CCN1CCC[C@@]2(C[C@H](Oc3cccnc3)CO2)C1 ZINC000096073645 294808298 /nfs/dbraw/zinc/80/82/98/294808298.db2.gz FWDOELACOYYOFV-LSDHHAIUSA-N 0 0 273.336 1.607 40 30 CDEBRN CC(=O)C1=C(C)N(C)C(=S)N[C@@H]1c1ccc([N+](=O)[O-])o1 ZINC000006050420 482651182 /nfs/dbraw/zinc/65/11/82/482651182.db2.gz HOUKLRJPIQDXIJ-LLVKDONJSA-N 0 0 295.320 1.912 40 30 CDEBRN C=CCNC(=O)CN1Cc2cccn2-c2ccccc2C1=O ZINC000225378621 534856584 /nfs/dbraw/zinc/85/65/84/534856584.db2.gz DYSMDXXNHNDQFP-UHFFFAOYSA-N 0 0 295.342 1.735 40 30 CDEBRN N#CCCn1nc(Br)nc1Br ZINC000067799151 526468074 /nfs/dbraw/zinc/46/80/74/526468074.db2.gz MKMSRFKPWJRYQG-UHFFFAOYSA-N 0 0 279.923 1.717 40 30 CDEBRN CCOC(=O)C(=CNc1cc[nH]n1)C(=O)C(F)(F)F ZINC000100205940 1174632959 /nfs/dbraw/zinc/63/29/59/1174632959.db2.gz RZPWMAVMWJHSGK-AATRIKPKSA-N 0 0 277.202 1.400 40 30 CDEBRN C=C1CC[C@H](O)[C@]2(C)C[C@]3(O)OC(=O)C(C)=C3C[C@@H]12 ZINC000013486861 1165540225 /nfs/dbraw/zinc/54/02/25/1165540225.db2.gz WSGUEAHXLYQKIH-FATJJJSSSA-N 0 0 264.321 1.676 40 30 biogenic,in-vitro CDEBRN CCCCCCC[C@H](O)CCCC(=O)OC[C@H](O)CO ZINC000085808798 179176902 /nfs/dbraw/zinc/17/69/02/179176902.db2.gz KCEQGTJBAICOKH-UONOGXRCSA-N 0 0 290.400 1.775 40 30 endogenous,in-man CDEBRN N#C[C@@H](N)C(=O)Nc1ccc(Br)cc1 ZINC000090587030 180009506 /nfs/dbraw/zinc/00/95/06/180009506.db2.gz SUAABKUMYHBBEU-MRVPVSSYSA-N 0 0 254.087 1.238 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)C1(C#N)C#N ZINC000218343398 365999619 /nfs/dbraw/zinc/99/96/19/365999619.db2.gz CMEVSIBETVSERF-WDEREUQCSA-N 0 0 264.281 1.370 40 30 CDEBRN C=CCNC(=O)[C@@H](C)N(Cc1ccc(F)cc1)C(C)=O ZINC000222897397 358487882 /nfs/dbraw/zinc/48/78/82/358487882.db2.gz GVFPCJUZFBLWFJ-LLVKDONJSA-N 0 0 278.327 1.865 40 30 CDEBRN CCCCCCCCCC(=O)N=C(C(N)=O)C(N)=O ZINC000001718166 355949917 /nfs/dbraw/zinc/94/99/17/355949917.db2.gz ARUQJHWSIGJXDO-UHFFFAOYSA-N 0 0 269.345 1.065 40 30 CDEBRN COc1ccc(OC)c(/C=N\N=C2/NC(=O)[C@H](C)S2)c1 ZINC000013547937 356348516 /nfs/dbraw/zinc/34/85/16/356348516.db2.gz FJSSRCLFFQLKAN-DPVXPKBMSA-N 0 0 293.348 1.645 40 30 CDEBRN C=C(C)[C@H]1CC(=O)[C@]2(C)[C@H](C(=O)OCC)C(=O)O[C@H]2C1 ZINC000005707479 356387702 /nfs/dbraw/zinc/38/77/02/356387702.db2.gz HGERLTUMYDBEAD-BTABJRDXSA-N 0 0 280.320 1.653 40 30 CDEBRN Cc1cc(/C=N\NC(N)=S)ccc1N1CCCC1 ZINC000033497810 356804518 /nfs/dbraw/zinc/80/45/18/356804518.db2.gz FWHKUGWXESCBJN-DHDCSXOGSA-N 0 0 262.382 1.762 40 30 CDEBRN C/C(=N\NC(N)=S)c1cnc(N2CCCCC2)nc1C ZINC000043761130 357097678 /nfs/dbraw/zinc/09/76/78/357097678.db2.gz CONKHGRVIJTQFS-LICLKQGHSA-N 0 0 292.412 1.333 40 30 CDEBRN CC(C)(C)NC(=S)N/N=C\c1ccccc1O ZINC000056697172 357346898 /nfs/dbraw/zinc/34/68/98/357346898.db2.gz OANVZAJLFWBRAE-JYRVWZFOSA-N 0 0 251.355 1.989 40 30 CDEBRN C#CCNC(=O)[C@@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000025253518 358756454 /nfs/dbraw/zinc/75/64/54/358756454.db2.gz ATNXVLWPIROMID-LLVKDONJSA-N 0 0 266.341 1.383 40 30 CDEBRN CC(C)NNC(=S)N/N=C\c1ccccc1O ZINC000056686509 359085519 /nfs/dbraw/zinc/08/55/19/359085519.db2.gz YSLPBGUXJPRORH-GHXNOFRVSA-N 0 0 252.343 1.103 40 30 CDEBRN CCNC(=S)N=NCc1cccc(OC)c1O ZINC000057830353 359119414 /nfs/dbraw/zinc/11/94/14/359119414.db2.gz AGJXYFWCUVRCHU-QPEQYQDCSA-N 0 0 253.327 1.630 40 30 CDEBRN C#CCN(Cc1ccc(Cl)nc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072609584 360697209 /nfs/dbraw/zinc/69/72/09/360697209.db2.gz NSQBTAZZFXNIJI-GFCCVEGCSA-N 0 0 298.795 1.357 40 30 CDEBRN C=CCNC=C1C(=O)N(c2ccc([N+](=O)[O-])cc2)N=C1C ZINC000005634173 360789460 /nfs/dbraw/zinc/78/94/60/360789460.db2.gz XNEZKCKQRJQARJ-LCYFTJDESA-N 0 0 286.291 1.977 40 30 CDEBRN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccco2)C1 ZINC000225481917 189753473 /nfs/dbraw/zinc/75/34/73/189753473.db2.gz CXSBOZRUYNLVFF-LLVKDONJSA-N 0 0 298.302 1.625 40 30 CDEBRN COC[C@@]1(C#N)C[C@@H]1S(=O)(=O)c1ccc(C)cc1 ZINC000217986020 375771742 /nfs/dbraw/zinc/77/17/42/375771742.db2.gz WOLQNBZCYSJKOI-STQMWFEESA-N 0 0 265.334 1.697 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009464 375776592 /nfs/dbraw/zinc/77/65/92/375776592.db2.gz CSBSUHXWVGSPTO-RWMBFGLXSA-N 0 0 265.334 1.353 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@H]2C=O)cc1 ZINC000218638535 375866289 /nfs/dbraw/zinc/86/62/89/375866289.db2.gz DSMSPQXUFBDYJH-MCIONIFRSA-N 0 0 266.362 1.965 40 30 CDEBRN C=CCOC[C@H]1Cn2nccc2CN(C(=O)CCOC)C1 ZINC000096189048 378370320 /nfs/dbraw/zinc/37/03/20/378370320.db2.gz SBVIIERNLSQFFT-CYBMUJFWSA-N 0 0 293.367 1.081 40 30 CDEBRN C=CCN1C(=O)CO[C@@H]2CN(Cc3ccc(F)cc3)C[C@H]21 ZINC000096246306 390984295 /nfs/dbraw/zinc/98/42/95/390984295.db2.gz KUPCXEUYMXDYPP-HUUCEWRRSA-N 0 0 290.338 1.423 40 30 CDEBRN CC(=O)N=C(N)Nc1nc2cc(Cl)ccc2o1 ZINC000059428121 392016350 /nfs/dbraw/zinc/01/63/50/392016350.db2.gz QLLPTHYJPKQYAG-UHFFFAOYSA-N 0 0 252.661 1.754 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CC[C@@H](C)[C@@]1(O)C=CC(=O)[C@]21C ZINC000004900010 170037812 /nfs/dbraw/zinc/03/78/12/170037812.db2.gz LLQCRTZROWMVOL-QJTIQVHXSA-N 0 0 262.305 1.390 40 30 CDEBRN CC(N=Nc1ccc([N+](=O)[O-])cn1)c1ccccn1 ZINC000004945866 170043960 /nfs/dbraw/zinc/04/39/60/170043960.db2.gz SWOMVYFEOHILAE-OQLLNIDSSA-N 0 0 257.253 1.643 40 30 CDEBRN O=C[C@H]1[C@H]2CC(=O)O[C@H]2C[C@@H]1OC(=O)c1ccccc1 ZINC000004978244 170048030 /nfs/dbraw/zinc/04/80/30/170048030.db2.gz NDHMOBCVFGMXRK-VOAKCMCISA-N 0 0 274.272 1.363 40 30 in-vitro CDEBRN C=CCNC(=O)C(=O)Nc1ccccc1C(F)(F)F ZINC000009995100 170393223 /nfs/dbraw/zinc/39/32/23/170393223.db2.gz HZAWOWNTPSAYMD-UHFFFAOYSA-N 0 0 272.226 1.946 40 30 CDEBRN C=CCn1nnc(NC(=O)c2cccc([N+](=O)[O-])c2C)n1 ZINC000010010765 170394762 /nfs/dbraw/zinc/39/47/62/170394762.db2.gz VBEUXRXPTSUWBH-UHFFFAOYSA-N 0 0 288.267 1.328 40 30 CDEBRN CCOC(=O)C(C#N)=NNc1ccc(OCC)cc1 ZINC000013633680 170570913 /nfs/dbraw/zinc/57/09/13/170570913.db2.gz NDPUBUUSOWVRRL-VBKFSLOCSA-N 0 0 261.281 1.940 40 30 CDEBRN Nc1ccccc1S(=O)(=O)OCC(F)(F)F ZINC000020155254 171038488 /nfs/dbraw/zinc/03/84/88/171038488.db2.gz KVCWUPOGXXFJOB-UHFFFAOYSA-N 0 0 255.217 1.536 40 30 CDEBRN Cc1ccc(N2C[C@H](C(=O)N(CC#N)C3CC3)CC2=O)cc1 ZINC000060166923 175636255 /nfs/dbraw/zinc/63/62/55/175636255.db2.gz XDOCYRMQQXXCRH-CYBMUJFWSA-N 0 0 297.358 1.863 40 30 CDEBRN C=CCNC(=O)[C@@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 ZINC000072241796 176348863 /nfs/dbraw/zinc/34/88/63/176348863.db2.gz CURCLMBIDLDPQR-ZIAGYGMSSA-N 0 0 292.310 1.026 40 30 CDEBRN C=CCN1CCCN(C(=O)c2nnsc2C)CC1 ZINC000072252629 176349924 /nfs/dbraw/zinc/34/99/24/176349924.db2.gz QDKXEGSSCFEIBV-UHFFFAOYSA-N 0 0 266.370 1.180 40 30 CDEBRN C=CCOC(=O)[C@H]1CCC(=O)N(C)[C@H]1c1cnn(C)c1 ZINC000078756106 177382410 /nfs/dbraw/zinc/38/24/10/177382410.db2.gz KPCZRPOAKOXCNN-AAEUAGOBSA-N 0 0 277.324 1.059 40 30 CDEBRN COc1ccc(-c2ccc(C(=O)NO)o2)c([N+](=O)[O-])c1 ZINC000226289980 277396724 /nfs/dbraw/zinc/39/67/24/277396724.db2.gz NNURVLUBLGXHFF-UHFFFAOYSA-N 0 0 278.220 1.982 40 30 CDEBRN N#CC12CC3(CCC1CCC1(C2)OCCO1)OCCO3 ZINC000001614474 303146859 /nfs/dbraw/zinc/14/68/59/303146859.db2.gz VNQJDJNLASNTQD-UHFFFAOYSA-N 0 0 279.336 1.967 40 30 CDEBRN Cc1cc(C)cc(C(=O)NCC(=O)N[C@H](C#N)C2CC2)c1 ZINC000154877763 342181036 /nfs/dbraw/zinc/18/10/36/342181036.db2.gz CESMJCRRGHGTFA-CQSZACIVSA-N 0 0 285.347 1.452 40 30 CDEBRN O=S(=O)(N/N=C/c1ccncc1)c1ccccc1 ZINC000001558615 355938891 /nfs/dbraw/zinc/93/88/91/355938891.db2.gz VGNLNHVRSVUDQK-GXDHUFHOSA-N 0 0 261.306 1.394 40 30 CDEBRN CCOC(=O)CO/N=C/C1=CC(=O)[C@H]2C[C@@H]1C2(C)C ZINC000001651736 355944517 /nfs/dbraw/zinc/94/45/17/355944517.db2.gz KLTWOVVNRHJQKX-MTSWXOILSA-N 0 0 265.309 1.723 40 30 CDEBRN NC(=S)N=NCc1cc([N+](=O)[O-])ccc1Cl ZINC000033301902 356798058 /nfs/dbraw/zinc/79/80/58/356798058.db2.gz WWIODQCZVWJPED-WCIBSUBMSA-N 0 0 258.690 1.827 40 30 CDEBRN COc1cc([C@@H]2NC(=O)N(C)C(C)=C2C(C)=O)ccc1O ZINC000076236716 356955164 /nfs/dbraw/zinc/95/51/64/356955164.db2.gz CSGBGAFRRIGZCV-AWEZNQCLSA-N 0 0 290.319 1.960 40 30 CDEBRN COC(=O)c1ccc(CN=Nc2ocnc2C#N)cc1 ZINC000094992861 358668578 /nfs/dbraw/zinc/66/85/78/358668578.db2.gz RWHNLIBSCIRSDJ-APSNUPSMSA-N 0 0 270.248 1.779 40 30 CDEBRN S=C(N=NCc1ccncc1)NN=Cc1ccncc1 ZINC000025665491 359382677 /nfs/dbraw/zinc/38/26/77/359382677.db2.gz DJONJRVHXNPXKC-JPJGHQFRSA-N 0 0 284.348 1.720 40 30 CDEBRN C=CCOC(=O)/C=C(\CC(=O)OCC=C)C(=O)OCC=C ZINC000004691841 360778328 /nfs/dbraw/zinc/77/83/28/360778328.db2.gz NZHHDFRSEQSGLN-ZRDIBKRKSA-N 0 0 294.303 1.491 40 30 CDEBRN C=C1C[C@@]2(CCS(=O)(=O)c3ccccc32)OC1=O ZINC000001865787 361482824 /nfs/dbraw/zinc/48/28/24/361482824.db2.gz AHRMDTRMXQLGQT-CYBMUJFWSA-N 0 0 264.302 1.562 40 30 CDEBRN C=CCOC(=O)c1ccccc1C(=O)OC[C@@H]1CO1 ZINC000002045800 361491403 /nfs/dbraw/zinc/49/14/03/361491403.db2.gz OFILZJAFGRGHDE-JTQLQIEISA-N 0 0 262.261 1.585 40 30 CDEBRN CC(=O)N1CC[C@H](c2nc3cc(C#N)ccc3[nH]2)C1 ZINC000049168763 361534227 /nfs/dbraw/zinc/53/42/27/361534227.db2.gz RBEUOEVENQWKKK-NSHDSACASA-N 0 0 254.293 1.770 40 30 biogenic,in-vitro CDEBRN CCOc1ccc(C(=O)C=C(O)C(=O)OC)cc1[N+](=O)[O-] ZINC000100010672 364102808 /nfs/dbraw/zinc/10/28/08/364102808.db2.gz MUVUPWGXVBQRQD-XFFZJAGNSA-N 0 0 295.247 1.791 40 30 CDEBRN CC(C)(C)OC(=O)N1CCC[C@@H](OC[C@@H]2CO2)C1 ZINC000036473666 364639110 /nfs/dbraw/zinc/63/91/10/364639110.db2.gz YMJFIHFOWRJTCX-GHMZBOCLSA-N 0 0 257.330 1.801 40 30 CDEBRN N#CCN1CCC(c2nnc(C(F)(F)F)o2)CC1 ZINC000075165304 367957774 /nfs/dbraw/zinc/95/77/74/367957774.db2.gz XNQWZGPKLRDGIX-UHFFFAOYSA-N 0 0 260.219 1.791 40 30 CDEBRN CCOC(=O)c1cnc2c(C#N)c(C)nn2c1COC ZINC000409125438 374127782 /nfs/dbraw/zinc/12/77/82/374127782.db2.gz AINXVMDCNCWTRQ-UHFFFAOYSA-N 0 0 274.280 1.233 40 30 CDEBRN N#Cc1cccc2c1ncc1c2sc(N)nc1=O ZINC000064873745 374240397 /nfs/dbraw/zinc/24/03/97/374240397.db2.gz TVTPUGCUBMMDAY-UHFFFAOYSA-N 0 0 254.274 1.659 40 30 CDEBRN COc1ccccc1-c1nc2n(c(=O)c1C#N)CCS2 ZINC000010382079 374360293 /nfs/dbraw/zinc/36/02/93/374360293.db2.gz SJPWXOJBNOMPNC-UHFFFAOYSA-N 0 0 285.328 1.896 40 30 CDEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](O)[C@H]12 ZINC000253369303 189987315 /nfs/dbraw/zinc/98/73/15/189987315.db2.gz ASZIGQFYGXSPCO-KLPZLMTLSA-N 0 0 266.337 1.574 40 30 biogenic,in-vitro CDEBRN Cn1nc(C#N)c2c1CN(C(=O)c1cccnc1)CCC2 ZINC000096254412 375068014 /nfs/dbraw/zinc/06/80/14/375068014.db2.gz UYMJYULJLZKNNH-UHFFFAOYSA-N 0 0 281.319 1.275 40 30 CDEBRN C[C@@H](C[S@](C)=O)N(C)c1ccc([N+](=O)[O-])c(C#N)c1 ZINC000225601914 375170436 /nfs/dbraw/zinc/17/04/36/375170436.db2.gz ZJDCIQJVIRJVMS-UGZDLDLSSA-N 0 0 281.337 1.670 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(OC)cc2)C1(C#N)C#N ZINC000218079014 375786361 /nfs/dbraw/zinc/78/63/61/375786361.db2.gz BGHJWLIETNDQBB-CHWSQXEVSA-N 0 0 290.344 1.629 40 30 CDEBRN CCc1ccc([C@H]2[C@@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 ZINC000218438168 375835252 /nfs/dbraw/zinc/83/52/52/375835252.db2.gz QQFSZSFNKUUEIF-BFHYXJOUSA-N 0 0 278.377 1.371 40 30 CDEBRN Cc1cnc(C(=O)N[C@@H](CC(N)=O)C2CCOCC2)cn1 ZINC000331033257 376459919 /nfs/dbraw/zinc/45/99/19/376459919.db2.gz JDVSZNQAASJFBX-NSHDSACASA-N 0 0 292.339 1.810 40 30 CDEBRN CCS(=O)(=O)C/C(=N/[O-])c1ccc([N+](=O)[O-])cc1 ZINC000096524455 390538946 /nfs/dbraw/zinc/53/89/46/390538946.db2.gz NJISMPZRYYXIAD-KHPPLWFESA-N 0 0 272.282 1.208 40 30 CDEBRN C=CCn1c(=O)ccc2c1CC[C@@H](NC(=O)N(C)C)C2 ZINC000096260659 390985451 /nfs/dbraw/zinc/98/54/51/390985451.db2.gz GTGGIWDCHHLXBK-GFCCVEGCSA-N 0 0 275.352 1.163 40 30 CDEBRN C=CCn1c(=O)ccc2c1CC[C@H](NC(=O)N(C)C)C2 ZINC000096260660 390985574 /nfs/dbraw/zinc/98/55/74/390985574.db2.gz GTGGIWDCHHLXBK-LBPRGKRZSA-N 0 0 275.352 1.163 40 30 CDEBRN C#CCC(C)(C)OC[C@@H](O)C[N@@H+]1C[C@@H](C)O[C@@H](C)C1 ZINC000028295247 391728687 /nfs/dbraw/zinc/72/86/87/391728687.db2.gz ULYFPOYSVRWWBS-MJBXVCDLSA-N 0 0 269.385 1.275 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C#N ZINC000242547633 391942652 /nfs/dbraw/zinc/94/26/52/391942652.db2.gz KOILCMMVQXPUNI-QJPTWQEYSA-N 0 0 284.768 1.462 40 30 CDEBRN CCOC(=O)C(N=Nc1ccccc1)C(=O)OCC ZINC000001640822 169731428 /nfs/dbraw/zinc/73/14/28/169731428.db2.gz SHLSEDSSRWFXJI-UHFFFAOYSA-N 0 0 264.281 1.581 40 30 CDEBRN C=CCSC(=S)N(C)[C@H]1CCS(=O)(=O)C1 ZINC000005319564 170085625 /nfs/dbraw/zinc/08/56/25/170085625.db2.gz ZWPIDUZXFRPQGB-QMMMGPOBSA-N 0 0 265.425 1.309 40 30 CDEBRN C[C@@H]1CN(c2ccccc2)C[C@@H](C)OS(=O)O1 ZINC000005486526 170103980 /nfs/dbraw/zinc/10/39/80/170103980.db2.gz DKUVKCAZLWMKLQ-GHMZBOCLSA-N 0 0 255.339 1.896 40 30 CDEBRN COCOCC[C@H]1C=CC[C@@H]2C(=O)C=C(OC)[C@H](O)[C@@]12C ZINC000005495799 170104467 /nfs/dbraw/zinc/10/44/67/170104467.db2.gz XIZBYVIGQWQCLR-MPTQWLOMSA-N 0 0 296.363 1.670 40 30 CDEBRN O=C1CN(/N=C/c2ccccc2C(F)(F)F)C(=O)N1 ZINC000008216596 170324755 /nfs/dbraw/zinc/32/47/55/170324755.db2.gz KFHYERCPJVLEGX-PJQLUOCWSA-N 0 0 271.198 1.591 40 30 CDEBRN O=c1[nH]nc(-c2ccccc2)n1N=Cc1ccncc1 ZINC000008665686 170344762 /nfs/dbraw/zinc/34/47/62/170344762.db2.gz UZVUYTGFIYCSMG-YBEGLDIGSA-N 0 0 265.276 1.516 40 30 CDEBRN C#Cc1cccc(NC(=O)N[C@@H](CCO)CSC)c1 ZINC000077673840 177293394 /nfs/dbraw/zinc/29/33/94/177293394.db2.gz NNHFPNMVCPIAMW-ZDUSSCGKSA-N 0 0 278.377 1.903 40 30 CDEBRN O=C(OCC#Cc1ccccc1)[C@@H]1CC(=O)N(CC2CC2)C1 ZINC000078442230 177341903 /nfs/dbraw/zinc/34/19/03/177341903.db2.gz TYGQXOSJWIOIDU-MRXNPFEDSA-N 0 0 297.354 1.840 40 30 CDEBRN CCOC(=O)c1c(C)c2c(n1C)CC[C@@H](C#N)C2=O ZINC000001735034 276296484 /nfs/dbraw/zinc/29/64/84/276296484.db2.gz RQCQGQBBOKCJIK-VIFPVBQESA-N 0 0 260.293 1.779 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cccn1C ZINC000096041514 276905884 /nfs/dbraw/zinc/90/58/84/276905884.db2.gz YFACGWHADNBHEG-NWANDNLSSA-N 0 0 290.363 1.600 40 30 CDEBRN CCOC(=O)C(C#N)=NNc1ccc2c[nH]nc2c1 ZINC000005387055 520399117 /nfs/dbraw/zinc/39/91/17/520399117.db2.gz DQCPLVSTBMRSOK-GZTJUZNOSA-N 0 0 257.253 1.417 40 30 CDEBRN C=C[C@H](COC)NC(=O)N1CCC(c2cncn2C)CC1 ZINC001348676305 966124287 /nfs/dbraw/zinc/12/42/87/966124287.db2.gz NSGIOGNBUWVPIZ-CYBMUJFWSA-N 0 0 292.383 1.510 40 30 CDEBRN CN(C)C(=O)[C@@H]1C[C@H](S)CN1C(=O)OC(C)(C)C ZINC000095831040 185029386 /nfs/dbraw/zinc/02/93/86/185029386.db2.gz HQNIEAGZNKTTIT-IUCAKERBSA-N 0 0 274.386 1.382 40 30 CDEBRN C=CCN1CCN(C(=O)CCOC)Cc2cccnc21 ZINC000096069196 185085623 /nfs/dbraw/zinc/08/56/23/185085623.db2.gz UMZLOAWBRMAPIR-UHFFFAOYSA-N 0 0 275.352 1.453 40 30 CDEBRN C=CCNc1nn(-c2ccccc2OC)nc1C#N ZINC000256048988 346762642 /nfs/dbraw/zinc/76/26/42/346762642.db2.gz XNTFQTITSPNWQS-UHFFFAOYSA-N 0 0 255.281 1.745 40 30 CDEBRN CCCCCCC[C@@H](O)CCCC(=O)OC[C@@H](O)CO ZINC000085808820 179177058 /nfs/dbraw/zinc/17/70/58/179177058.db2.gz KCEQGTJBAICOKH-KGLIPLIRSA-N 0 0 290.400 1.775 40 30 endogenous,in-man CDEBRN N#Cc1nn(-c2ccc(F)cc2)nc1N1CCOCC1 ZINC000256047038 350908007 /nfs/dbraw/zinc/90/80/07/350908007.db2.gz JVYFJAZGPXWCGX-UHFFFAOYSA-N 0 0 273.271 1.115 40 30 CDEBRN N#Cc1c(N)c(C(=S)NC2CC2)n2ccccc12 ZINC000032604029 356306020 /nfs/dbraw/zinc/30/60/20/356306020.db2.gz RXGYQIKBQLUDRZ-UHFFFAOYSA-N 0 0 256.334 1.821 40 30 CDEBRN N#Cc1ccc(N2CCC[C@H]2C(=O)NCc2ccco2)cn1 ZINC000134900236 356455992 /nfs/dbraw/zinc/45/59/92/356455992.db2.gz MJLAYUIKUOSWMH-HNNXBMFYSA-N 0 0 296.330 1.831 40 30 CDEBRN C#CCNC(=O)Nc1c[nH]c2ccc(C)cc2c1=O ZINC000013565932 366479210 /nfs/dbraw/zinc/47/92/10/366479210.db2.gz ICOBIHPZFQVKOO-UHFFFAOYSA-N 0 0 255.277 1.591 40 30 CDEBRN CC1=NN(C(N)=S)C(=O)C1=NNc1cccc(C)c1C ZINC000100527510 364214943 /nfs/dbraw/zinc/21/49/43/364214943.db2.gz IGIYQIMKJPJQQW-LFIBNONCSA-N 0 0 289.364 1.533 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccccc2)[C@@]1(C#N)COC ZINC000225633091 369574887 /nfs/dbraw/zinc/57/48/87/369574887.db2.gz MIIJULDGEAZMMF-MELADBBJSA-N 0 0 279.361 1.743 40 30 CDEBRN CCN(CC)S(=O)(=O)c1cc(N)ccc1C#N ZINC000223702466 370072825 /nfs/dbraw/zinc/07/28/25/370072825.db2.gz SJOCLNBTBNSGRX-UHFFFAOYSA-N 0 0 253.327 1.171 40 30 CDEBRN Cc1nnc(-c2cccc(C#N)c2)n1CCOC(=O)N(C)C ZINC000130890962 374087525 /nfs/dbraw/zinc/08/75/25/374087525.db2.gz QTZOGUJEFDHDNA-UHFFFAOYSA-N 0 0 299.334 1.823 40 30 CDEBRN N#CCCN1CCN(CC(F)(F)C(F)F)CC1 ZINC000079311821 374240250 /nfs/dbraw/zinc/24/02/50/374240250.db2.gz NNOUFMXADIHVFW-UHFFFAOYSA-N 0 0 253.243 1.418 40 30 CDEBRN CS(=O)(=O)c1ccccc1NC(=O)NCC(F)(F)F ZINC000330031661 374838184 /nfs/dbraw/zinc/83/81/84/374838184.db2.gz CDVRXDTVYGKWPI-UHFFFAOYSA-N 0 0 296.270 1.978 40 30 CDEBRN CCCS(=O)(=O)/N=C(\c1ccccc1)N1CCOCC1 ZINC000227115432 375445994 /nfs/dbraw/zinc/44/59/94/375445994.db2.gz RXQUNRYALDORAP-CCEZHUSRSA-N 0 0 296.392 1.505 40 30 CDEBRN C=CCNC(=O)[C@@H](C)Oc1ccn(-c2ccccc2)n1 ZINC000227150243 375451344 /nfs/dbraw/zinc/45/13/44/375451344.db2.gz CDJYBRFQQNCZHU-GFCCVEGCSA-N 0 0 271.320 1.942 40 30 CDEBRN CCOC[C@@]1(C#N)C[C@H]1S(=O)(=O)c1ccccc1 ZINC000217975534 375770112 /nfs/dbraw/zinc/77/01/12/375770112.db2.gz FJNNAMOHPXTNHI-OLZOCXBDSA-N 0 0 265.334 1.779 40 30 CDEBRN C=CCNC(=O)[C@@]1(C)CCCN(c2ccnc(C)n2)C1 ZINC000257215567 377847652 /nfs/dbraw/zinc/84/76/52/377847652.db2.gz CQRVSQQCPYPXBN-HNNXBMFYSA-N 0 0 274.368 1.694 40 30 CDEBRN C[C@@H]1OCC[C@@]1(C)NC(=O)Nc1cc(N(C)C)ncn1 ZINC000329503968 391000074 /nfs/dbraw/zinc/00/00/74/391000074.db2.gz IFGLLYFWMRBLMH-TVQRCGJNSA-N 0 0 279.344 1.245 40 30 CDEBRN C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@@H]1O ZINC000253389140 391496909 /nfs/dbraw/zinc/49/69/09/391496909.db2.gz WARLGNPQOLLDPR-UTHRFFRBSA-N 0 0 280.364 1.820 40 30 biogenic,in-vitro CDEBRN CO[C@@H]1O[C@H]2CO[C@H](c3ccccc3)O[C@@H]2[C@@H]2O[C@@H]21 ZINC000004530758 285869758 /nfs/dbraw/zinc/86/97/58/285869758.db2.gz HQTCRHINASMQOA-LQSBQDLSSA-N 0 0 264.277 1.239 40 30 CDEBRN C=CCNC(=O)CN1c2ccccc2O[C@H](C(C)C)C1=O ZINC000004970685 170046825 /nfs/dbraw/zinc/04/68/25/170046825.db2.gz FLIQVCOPOIITRK-OAHLLOKOSA-N 0 0 288.347 1.739 40 30 CDEBRN Cc1cc(C)nc(N=NCc2c(CO)cnc(C)c2O)n1 ZINC000007814117 170304041 /nfs/dbraw/zinc/30/40/41/170304041.db2.gz WKDHKJVVHYTRNY-OMCISZLKSA-N 0 0 287.323 1.441 40 30 CDEBRN CC(=O)N1C(C)(C)C=C(COS(C)(=O)=O)C1(C)C ZINC000022047642 171350497 /nfs/dbraw/zinc/35/04/97/171350497.db2.gz HKGUPHQKSUFHMO-UHFFFAOYSA-N 0 0 275.370 1.308 40 30 in-vitro CDEBRN N#C[C@H]1CCCC[C@H]1OC(=O)CCN1CCCC1=O ZINC000078612096 177360053 /nfs/dbraw/zinc/36/00/53/177360053.db2.gz UUUQMXRSPYBXME-VXGBXAGGSA-N 0 0 264.325 1.624 40 30 CDEBRN CCN(CCO)c1nc(C(F)(F)F)ccc1C#N ZINC000078836097 177396246 /nfs/dbraw/zinc/39/62/46/177396246.db2.gz BPRCCUDSWCTORQ-UHFFFAOYSA-N 0 0 259.231 1.791 40 30 CDEBRN N=C(Nc1ncccn1)N1CCCc2ccccc21 ZINC000020799865 274931795 /nfs/dbraw/zinc/93/17/95/274931795.db2.gz RRHLFJPGVCAHBC-UHFFFAOYSA-N 0 0 253.309 1.876 40 30 CDEBRN C=CCNC(=S)N1C[C@H]2C[C@@H](C1)Cn1c(=O)cccc12 ZINC000002944548 277872261 /nfs/dbraw/zinc/87/22/61/277872261.db2.gz UUSNTIGQBXXETA-NWDGAFQWSA-N 0 0 289.404 1.328 40 30 CDEBRN O=S1(=O)OC(F)(F)[C@]1(F)C(F)(F)C(F)(F)F ZINC000103627186 304796900 /nfs/dbraw/zinc/79/69/00/304796900.db2.gz XFQNCGMSDNWFBS-REOHCLBHSA-N 0 0 280.092 1.803 40 30 CDEBRN CC[C@@H](C#N)N(C)c1nc(NC(C)C)nc(OC)n1 ZINC000255190298 328119211 /nfs/dbraw/zinc/11/92/11/328119211.db2.gz WGXUPHBGKCTXIW-VIFPVBQESA-N 0 0 264.333 1.439 40 30 CDEBRN N#CC(=NNc1cccc(C(F)(F)F)c1)C(N)=O ZINC000100420715 526427994 /nfs/dbraw/zinc/42/79/94/526427994.db2.gz HQHZJONIODHPDS-CAOOACKPSA-N 0 0 256.187 1.482 40 30 CDEBRN C=C[C@@H]1OCCC[C@H]1NC(=O)c1nn(C)c(C)c1Cl ZINC000333775913 527478953 /nfs/dbraw/zinc/47/89/53/527478953.db2.gz SLUXEZYXKOWJFH-ZJUUUORDSA-N 0 0 283.759 1.845 40 30 CDEBRN O=C(N=CNCCS)OCc1ccc([N+](=O)[O-])cc1 ZINC000016696732 230371637 /nfs/dbraw/zinc/37/16/37/230371637.db2.gz FTEVRILYRANISA-UHFFFAOYSA-N 0 0 283.309 1.779 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)C1(C#N)C#N ZINC000218079092 362132552 /nfs/dbraw/zinc/13/25/52/362132552.db2.gz BGHJWLIETNDQBB-OLZOCXBDSA-N 0 0 290.344 1.629 40 30 CDEBRN N#Cc1ccc(Sc2nnnn2C[C@H]2CCCO2)nc1 ZINC000058537187 348863810 /nfs/dbraw/zinc/86/38/10/348863810.db2.gz WYOCTPMSBUDVFF-SNVBAGLBSA-N 0 0 288.336 1.270 40 30 CDEBRN COc1cccc(-n2nc(C#N)c(N3CCCC3)n2)c1 ZINC000256046612 350907959 /nfs/dbraw/zinc/90/79/59/350907959.db2.gz HBPMAFKNJOCBGJ-UHFFFAOYSA-N 0 0 269.308 1.748 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc3c(c2)OCO3)[C@H]1C=O ZINC000218151697 366015331 /nfs/dbraw/zinc/01/53/31/366015331.db2.gz BIRPVFBPUHKLMN-JIMOISOXSA-N 0 0 282.317 1.131 40 30 CDEBRN CN(C)OC(=O)Nc1cccc(C(=O)ON(C)C)c1 ZINC000001737128 355950516 /nfs/dbraw/zinc/95/05/16/355950516.db2.gz SRWAOANQPSDCBT-UHFFFAOYSA-N 0 0 267.285 1.345 40 30 CDEBRN COC1(OC)CCC2=C(C)C(=O)CC[C@@]2(CO)C1 ZINC000005082184 356049137 /nfs/dbraw/zinc/04/91/37/356049137.db2.gz YTNSMWFIIRDFEW-ZDUSSCGKSA-N 0 0 254.326 1.818 40 30 CDEBRN NC(=S)N/N=C/c1c(Cl)nc2sccn12 ZINC000006599408 283396362 /nfs/dbraw/zinc/39/63/62/283396362.db2.gz PMQUFDDJCXFSBT-XCVCLJGOSA-N 0 0 259.747 1.216 40 30 CDEBRN CC(=O)/C(=C\NC(N)=S)C(=O)Nc1ccc(Cl)cc1 ZINC000104305249 358955338 /nfs/dbraw/zinc/95/53/38/358955338.db2.gz ZOKOQDLENFWUKM-UXBLZVDNSA-N 0 0 297.767 1.585 40 30 CDEBRN O=C(ON1C(=O)N[C@@H]2CCCC[C@@H]2C1=O)c1ccccc1 ZINC000104370947 358957311 /nfs/dbraw/zinc/95/73/11/358957311.db2.gz UGUTUIYEHYKGKO-NWDGAFQWSA-N 0 0 288.303 1.869 40 30 CDEBRN CCN(CC)S(=O)(=O)c1ccc(OCC#N)cc1 ZINC000226104842 359647308 /nfs/dbraw/zinc/64/73/08/359647308.db2.gz JSAUCZCDVUNOAB-UHFFFAOYSA-N 0 0 268.338 1.619 40 30 CDEBRN COc1ccc([C@@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC ZINC000000313102 361666511 /nfs/dbraw/zinc/66/65/11/361666511.db2.gz OBWSRZDDLUPYPP-AWEZNQCLSA-N 0 0 290.319 1.921 40 30 CDEBRN N#Cc1cccc(C(=O)NCCc2cncnc2)c1 ZINC000225587398 189758620 /nfs/dbraw/zinc/75/86/20/189758620.db2.gz WAMWNSTXMPWOOD-UHFFFAOYSA-N 0 0 252.277 1.321 40 30 CDEBRN Cc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 ZINC000225645451 375177920 /nfs/dbraw/zinc/17/79/20/375177920.db2.gz YIQGUVSTHMTJAK-AVGNSLFASA-N 0 0 263.318 1.214 40 30 CDEBRN Cc1cc([C@@H]2CCCN(C(=O)N[C@H]3[C@@H]4COC[C@@H]43)C2)[nH]n1 ZINC000328677896 375925614 /nfs/dbraw/zinc/92/56/14/375925614.db2.gz AVIIFOHEYGMOGI-NMKXLXIOSA-N 0 0 290.367 1.456 40 30 CDEBRN CCOC[C@]1(C#N)[C@@H](c2cccc(F)c2)[C@H]1S(C)(=O)=O ZINC000252516687 256689125 /nfs/dbraw/zinc/68/91/25/256689125.db2.gz VXUOCSCKCWWYRI-BFHYXJOUSA-N 0 0 297.351 1.883 40 30 CDEBRN O=C(NCC1=CCCOC1)N1CCC[C@H]1CCO ZINC000329715341 391092911 /nfs/dbraw/zinc/09/29/11/391092911.db2.gz UVYDWQRLRQXVKB-LBPRGKRZSA-N 0 0 254.330 1.094 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccccc1 ZINC000033551686 392007295 /nfs/dbraw/zinc/00/72/95/392007295.db2.gz YVKWUHGSGIEMOL-CYBMUJFWSA-N 0 0 254.293 1.621 40 30 CDEBRN NC(=S)N/N=C\c1ccc(OC(F)(F)F)cn1 ZINC000005203031 170075790 /nfs/dbraw/zinc/07/57/90/170075790.db2.gz IJVCUZQRAIKSLE-BNNQUZSASA-N 0 0 264.232 1.147 40 30 CDEBRN CC(C)(C)c1ccc(CO/N=C(/N)c2nonc2N)cc1 ZINC000008566545 170340564 /nfs/dbraw/zinc/34/05/64/170340564.db2.gz CDTHIBUBXHEFGD-UHFFFAOYSA-N 0 0 289.339 1.786 40 30 CDEBRN CCOC(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 ZINC000010152825 170398989 /nfs/dbraw/zinc/39/89/89/170398989.db2.gz GRQCEFHVLPSYKY-UHFFFAOYSA-N 0 0 286.295 1.719 40 30 CDEBRN N#Cc1cnc(NC[C@@H]2CCN(CC(F)(F)F)C2)cn1 ZINC000071177805 176055849 /nfs/dbraw/zinc/05/58/49/176055849.db2.gz XWQXPETYYYZHJL-VIFPVBQESA-N 0 0 285.273 1.644 40 30 CDEBRN CCN(CC#N)C(=O)[C@@H]1CN(Cc2ccccc2)CCO1 ZINC000078097868 177322492 /nfs/dbraw/zinc/32/24/92/177322492.db2.gz PEGVKZKLXRMXIF-HNNXBMFYSA-N 0 0 287.363 1.259 40 30 CDEBRN COC(=O)/C(=C/c1c(C)cc(C#N)cc1C)NC(C)=O ZINC000504031240 267354270 /nfs/dbraw/zinc/35/42/70/267354270.db2.gz OSFIEOHMWYCFBJ-AUWJEWJLSA-N 0 0 272.304 1.825 40 30 CDEBRN CN1CCN(C#CC(=O)c2ccc(Cl)cc2)CC1 ZINC000062723505 276915791 /nfs/dbraw/zinc/91/57/91/276915791.db2.gz LAIWMWXJMJXQPE-UHFFFAOYSA-N 0 0 262.740 1.731 40 30 CDEBRN C[C@@](O)(C#Cc1ccccc1)C[N@@H+]1CCC[C@H]1C(=O)[O-] ZINC000248266220 334297791 /nfs/dbraw/zinc/29/77/91/334297791.db2.gz DXQYIMQYFZAODR-GOEBONIOSA-N 0 0 273.332 1.338 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2ccccc2O)C(=O)NC1=S ZINC000223553335 482991054 /nfs/dbraw/zinc/99/10/54/482991054.db2.gz NGJPYUIVOKJRAP-CSKARUKUSA-N 0 0 288.328 1.205 40 30 CDEBRN CS(=O)(=O)c1cc(Br)ccc1CCC=O ZINC000165595059 525239883 /nfs/dbraw/zinc/23/98/83/525239883.db2.gz WENSGFVQMNJSCI-UHFFFAOYSA-N 0 0 291.166 1.984 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2cc(C)n(C)c2C)C1=O ZINC000409131032 526405313 /nfs/dbraw/zinc/40/53/13/526405313.db2.gz MRZVQZSUZAHESH-XYOKQWHBSA-N 0 0 259.309 1.721 40 30 CDEBRN C=CCn1nnnc1SCC(=O)Nc1ccccc1C ZINC000000390330 527391210 /nfs/dbraw/zinc/39/12/10/527391210.db2.gz YDEOXURJYXYIMW-UHFFFAOYSA-N 0 0 289.364 1.898 40 30 CDEBRN CCC(=O)N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000004217910 535307921 /nfs/dbraw/zinc/30/79/21/535307921.db2.gz SXQSUIIAZXBUPC-UHFFFAOYSA-N 0 0 261.300 1.756 40 30 CDEBRN COc1cc(C=Nn2cnnc2)cc([N+](=O)[O-])c1OC ZINC000016195310 342535917 /nfs/dbraw/zinc/53/59/17/342535917.db2.gz SRHMQPYOGXGFEX-UHFFFAOYSA-N 0 0 277.240 1.086 40 30 CDEBRN O=[N+]([O-])N=C1NCCN1Cc1cnc(Cl)c(Cl)c1 ZINC000096031302 185067061 /nfs/dbraw/zinc/06/70/61/185067061.db2.gz FRLLOFWBBYUDAN-UHFFFAOYSA-N 0 0 290.110 1.341 40 30 CDEBRN CCOCCOc1c(N)cc(C#N)n1CCOCC ZINC000225876756 362122474 /nfs/dbraw/zinc/12/24/74/362122474.db2.gz VXVLEMVATPIYES-UHFFFAOYSA-N 0 0 267.329 1.394 40 30 CDEBRN O=C([C@H]1CCCC[N@@H+]1C[C@H]1CO1)N1CCCCC1 ZINC000109690171 349844561 /nfs/dbraw/zinc/84/45/61/349844561.db2.gz WVWZEJFUJALBRB-QWHCGFSZSA-N 0 0 252.358 1.252 40 30 CDEBRN CCCN1c2ccccc2/C(=N/n2cnnc2)C1=O ZINC000006879384 348730317 /nfs/dbraw/zinc/73/03/17/348730317.db2.gz WVGOJACIUZMMAN-VBKFSLOCSA-N 0 0 255.281 1.287 40 30 CDEBRN O=C1c2ccc(O)cc2O/C1=C\c1cnn(CCO)c1 ZINC000256050875 350908708 /nfs/dbraw/zinc/90/87/08/350908708.db2.gz GVAVTHOOCYWNGY-ACAGNQJTSA-N 0 0 272.260 1.197 40 30 CDEBRN CCOC(=O)/C(=N/Nc1ccccc1Cl)N1CC1 ZINC000003174261 363108756 /nfs/dbraw/zinc/10/87/56/363108756.db2.gz XQHRVDLSYWBYNJ-PTNGSMBKSA-N 0 0 267.716 1.944 40 30 CDEBRN O=C[C@@]1(CCc2ccc(Cl)cc2)NC(=O)NC1=O ZINC000001690521 355947603 /nfs/dbraw/zinc/94/76/03/355947603.db2.gz URRAORPLKZZYEP-GFCCVEGCSA-N 0 0 266.684 1.050 40 30 CDEBRN O=C1OCCN1/N=C\C=C/c1ccc([N+](=O)[O-])o1 ZINC000017313392 356458927 /nfs/dbraw/zinc/45/89/27/356458927.db2.gz VVCKHODQOZBLBQ-SXZIRAFMSA-N 0 0 251.198 1.639 40 30 CDEBRN O=c1[nH]cnc2[nH]c(NN=Cc3cccc([N+](=O)[O-])c3)nc21 ZINC000034846817 356821071 /nfs/dbraw/zinc/82/10/71/356821071.db2.gz BLHUREMIMFVXLW-WCSRMQSCSA-N 0 0 299.250 1.000 40 30 CDEBRN C[C@]12CC[C@@H]3C[C@@]1(C(N)=O)N(/N=C/c1ccccn1)C[C@@]32C ZINC000036580094 356875169 /nfs/dbraw/zinc/87/51/69/356875169.db2.gz ALEAAHWQTUYBPS-MTMKBGKOSA-N 0 0 298.390 1.782 40 30 CDEBRN C[C@]12CC[C@@H]3C[C@@]1(C(N)=O)N(/N=C/c1ccncc1)C[C@@]32C ZINC000035982079 356854180 /nfs/dbraw/zinc/85/41/80/356854180.db2.gz UAZXCDHIGULQGJ-KLJYRNMBSA-N 0 0 298.390 1.782 40 30 CDEBRN CC1N=NC(=S)N1N=Cc1ccc(N2CCOCC2)o1 ZINC000408850598 363594102 /nfs/dbraw/zinc/59/41/02/363594102.db2.gz OYZXPSSLOIEZAQ-MDWZMJQESA-N 0 0 293.352 1.187 40 30 CDEBRN N#CCc1ccc(/N=N\c2c(N)nc(N)nc2N)cc1 ZINC000104094906 358945545 /nfs/dbraw/zinc/94/55/45/358945545.db2.gz RGMXQHQDSZBUSK-VXPUYCOJSA-N 0 0 268.284 1.705 40 30 CDEBRN [NH2+]=C(NCc1cccs1)Nc1ccc([N+](=O)[O-])cn1 ZINC000225234574 359564181 /nfs/dbraw/zinc/56/41/81/359564181.db2.gz HQCVTJPDQGXFFA-UHFFFAOYSA-N 0 0 277.309 1.978 40 30 CDEBRN CCOCCn1c(C#N)cc(N)c1Br ZINC000225889740 359629194 /nfs/dbraw/zinc/62/91/94/359629194.db2.gz YUUHVYHKXUCFSH-UHFFFAOYSA-N 0 0 258.119 1.741 40 30 CDEBRN CNC/C(Cl)=N\S(=O)(=O)c1ccc(C)cc1 ZINC000013099144 283495725 /nfs/dbraw/zinc/49/57/25/283495725.db2.gz KPTLQKCMVDTPPR-JLHYYAGUSA-N 0 0 260.746 1.540 40 30 in-vitro CDEBRN C=CCn1nns/c1=N/CC(=O)Nc1ccccc1 ZINC000102265556 360787166 /nfs/dbraw/zinc/78/71/66/360787166.db2.gz LQEMIYMEOYEDJR-OUKQBFOZSA-N 0 0 275.337 1.065 40 30 CDEBRN C=C[C@H](OP(=O)(OC)OC)[C@](C)(O)C(C)=O ZINC000001674614 361466916 /nfs/dbraw/zinc/46/69/16/361466916.db2.gz RTLSPMUUWMJQRT-DTWKUNHWSA-N 0 0 252.203 1.299 40 30 CDEBRN C=C[C@H](OP(=O)(OC)OC)[C@@](C)(O)C(C)=O ZINC000001674613 361467456 /nfs/dbraw/zinc/46/74/56/361467456.db2.gz RTLSPMUUWMJQRT-IUCAKERBSA-N 0 0 252.203 1.299 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(N)C#N ZINC000218414217 367914941 /nfs/dbraw/zinc/91/49/41/367914941.db2.gz KOILCMMVQXPUNI-UTUOFQBUSA-N 0 0 284.768 1.462 40 30 CDEBRN CO[C@@H](C(=O)Nc1snc(C)c1C#N)C1CC1 ZINC000298560083 373854734 /nfs/dbraw/zinc/85/47/34/373854734.db2.gz GDTYBTHCDVIWSE-SECBINFHSA-N 0 0 251.311 1.687 40 30 CDEBRN N#Cc1nccnc1O[C@H]1CCCN(C(=O)c2ccno2)C1 ZINC000225478632 374483780 /nfs/dbraw/zinc/48/37/80/374483780.db2.gz XFLOBZAASHVTFF-JTQLQIEISA-N 0 0 299.290 1.020 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 ZINC000225657948 375178109 /nfs/dbraw/zinc/17/81/09/375178109.db2.gz WKSJFMPALQZIIK-IHRRRGAJSA-N 0 0 277.345 1.468 40 30 CDEBRN N#Cc1cccc(Nc2ncnc3c2NC(=O)CN3)c1 ZINC000041121692 379333786 /nfs/dbraw/zinc/33/37/86/379333786.db2.gz COMTZKGPRLGTCB-UHFFFAOYSA-N 0 0 266.264 1.456 40 30 CDEBRN O=C1CNC(=O)N1/N=C/c1cccc2ccccc12 ZINC000000045675 169515997 /nfs/dbraw/zinc/51/59/97/169515997.db2.gz GYYLAYRUUAVTLN-LZYBPNLTSA-N 0 0 253.261 1.726 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(N)C#N ZINC000242575050 256697944 /nfs/dbraw/zinc/69/79/44/256697944.db2.gz NPSRTNPMWNEEAL-HBNTYKKESA-N 0 0 270.741 1.071 40 30 CDEBRN C=CCn1c(=O)ccc2c1CCN(C(=O)C1CCC1)CC2 ZINC000096196680 256805206 /nfs/dbraw/zinc/80/52/06/256805206.db2.gz LQGVSXLFEOFDPX-UHFFFAOYSA-N 0 0 286.375 1.762 40 30 CDEBRN Cc1noc(C)c1C(=O)N[C@@]1(CCO)CCOC1 ZINC000330624676 391461713 /nfs/dbraw/zinc/46/17/13/391461713.db2.gz RRLXESACGJXBJP-LBPRGKRZSA-N 0 0 254.286 1.138 40 30 CDEBRN COC(=O)c1cc2c(cc1C(=O)OC)C(=O)C=CC2=O ZINC000004264689 169950685 /nfs/dbraw/zinc/95/06/85/169950685.db2.gz JQPGCVIQJSBNNV-UHFFFAOYSA-N 0 0 274.228 1.195 40 30 CDEBRN O=S1(=O)C=CC(N/N=C\c2ccc3ccccc3n2)=C1 ZINC000004919342 170041342 /nfs/dbraw/zinc/04/13/42/170041342.db2.gz SMZQHTKYOFCVEP-DHDCSXOGSA-N 0 0 285.328 1.942 40 30 CDEBRN COc1cccc(/C=C2/C(C)=NOC2=O)c1OCC#N ZINC000005002345 170053158 /nfs/dbraw/zinc/05/31/58/170053158.db2.gz BGSLZQNCDUPCHX-FLIBITNWSA-N 0 0 272.260 1.914 40 30 CDEBRN CC(/C=C\c1ccc2c(c1)OCO2)=N\NC(N)=S ZINC000005519340 170107790 /nfs/dbraw/zinc/10/77/90/170107790.db2.gz SZDBNHGPMCOCDH-ZHDIWNJTSA-N 0 0 263.322 1.638 40 30 CDEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCCN1CCOCC1)C2 ZINC000022698158 171396376 /nfs/dbraw/zinc/39/63/76/171396376.db2.gz ILWKDWOVXBAZLO-YOEHRIQHSA-N 0 0 292.423 1.817 40 30 CDEBRN C#CCn1c(=O)nc2n1C(=O)N(c1cccc(Cl)c1)C2 ZINC000071279181 176108084 /nfs/dbraw/zinc/10/80/84/176108084.db2.gz FWGJPWKLLSHUKF-UHFFFAOYSA-N 0 0 288.694 1.320 40 30 CDEBRN CCN(CC#N)C(=O)[C@H]1CN(Cc2ccccc2)CCO1 ZINC000078097870 177322416 /nfs/dbraw/zinc/32/24/16/177322416.db2.gz PEGVKZKLXRMXIF-OAHLLOKOSA-N 0 0 287.363 1.259 40 30 CDEBRN CC(C)(C)[C@@H](C#N)NC(=O)c1ccc(CO)c(F)c1 ZINC000292120570 263128738 /nfs/dbraw/zinc/12/87/38/263128738.db2.gz RHFAKVCOAYIJLB-GFCCVEGCSA-N 0 0 264.300 1.986 40 30 CDEBRN C=C[C@@H]1[C@H]2N=CC[C@@H]1C[C@H]2[C@H](O)C1=c2ccccc2=NCC1 ZINC000064219001 275437803 /nfs/dbraw/zinc/43/78/03/275437803.db2.gz MVQZXXXBHKJVLF-ZVWYBMDSSA-N 0 0 294.398 1.503 40 30 CDEBRN C/N=c1\c(C#N)nn(C)c2c(-c3ccccc3)c(C)nn21 ZINC000112105506 275734900 /nfs/dbraw/zinc/73/49/00/275734900.db2.gz UCRKUQHLTKFBNF-SAPNQHFASA-N 0 0 278.319 1.445 40 30 CDEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1cscn1 ZINC000096042023 276906132 /nfs/dbraw/zinc/90/61/32/276906132.db2.gz GLLBGXRITQHGOY-RWMBFGLXSA-N 0 0 294.376 1.718 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)C([C@H](O)C[C@@H](C)O)=CC[C@@H]12 ZINC000005086524 277811802 /nfs/dbraw/zinc/81/18/02/277811802.db2.gz TVKYSIIBPQZNFW-SVGKPIHESA-N 0 0 266.337 1.572 40 30 CDEBRN CCOC(=O)C(C#N)=C(N)[C@@H]1CC(C)(C)OC1=O ZINC000005082527 279580169 /nfs/dbraw/zinc/58/01/69/279580169.db2.gz PVHVCJQQLRUQHN-YUMQZZPRSA-N 0 0 252.270 1.051 40 30 CDEBRN N#CCC[C@H](CC#N)N1CCN([C@H](CC#N)CCC#N)CC1 ZINC000023478199 294807537 /nfs/dbraw/zinc/80/75/37/294807537.db2.gz LGQVPACUGWLKCJ-IYBDPMFKSA-N 0 0 298.394 1.776 40 30 CDEBRN O=C(NCC1=CCCOC1)N1CCOC[C@H]1CC(F)F ZINC000329715616 295377151 /nfs/dbraw/zinc/37/71/51/295377151.db2.gz VFVKQRVLDUOBGE-LLVKDONJSA-N 0 0 290.310 1.603 40 30 CDEBRN C[C@@]12CCC(=O)C=C1CC[C@@H]1[C@@H](O)CC[C@@H](O)[C@@H]12 ZINC000004831269 297929054 /nfs/dbraw/zinc/92/90/54/297929054.db2.gz AOMIEBNQFOURPP-XLWJZTARSA-N 0 0 250.338 1.824 40 30 CDEBRN C=CCNC(=O)c1ccccc1NC(=O)C(=O)NCCC ZINC000408709779 526661549 /nfs/dbraw/zinc/66/15/49/526661549.db2.gz WZBNUXXVIBAINL-UHFFFAOYSA-N 0 0 289.335 1.067 40 30 CDEBRN CCOC(=O)C(N=Nc1cccc(C)c1)C(=O)OCC ZINC000034133410 1165562334 /nfs/dbraw/zinc/56/23/34/1165562334.db2.gz BLUGUFORYSMYLQ-UHFFFAOYSA-N 0 0 278.308 1.889 40 30 CDEBRN C=CCO[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)C1CCOCC1 ZINC000096057842 185079093 /nfs/dbraw/zinc/07/90/93/185079093.db2.gz BCHSAUFMAFXEGL-RRFJBIMHSA-N 0 0 295.379 1.374 40 30 CDEBRN C=CCO[C@H]1CC[C@H]2[C@H]1OCCN2Cc1cnn(C)c1 ZINC000096065867 185084235 /nfs/dbraw/zinc/08/42/35/185084235.db2.gz YXNJZOJFTPYZQY-SOUVJXGZSA-N 0 0 277.368 1.355 40 30 CDEBRN Cc1nc(Nc2ccc(C#N)nc2)cc([C@H]2COCCN2)n1 ZINC000585289285 342258733 /nfs/dbraw/zinc/25/87/33/342258733.db2.gz HHFPSWYDXWETBT-CQSZACIVSA-N 0 0 296.334 1.456 40 30 CDEBRN C=C1[C@H]2[C@H](O)[C@H](O)[C@@H]3[C@H]2[C@H](C(C)C)CC[C@]13CO ZINC000604377904 344884463 /nfs/dbraw/zinc/88/44/63/344884463.db2.gz BNTXASHXGMIXID-KIBMCXTASA-N 0 0 252.354 1.185 40 30 biogenic,in-vitro CDEBRN CCOC(=O)/C(=C/N/N=C\c1ccccc1)C(C)=O ZINC000101663473 185753133 /nfs/dbraw/zinc/75/31/33/185753133.db2.gz HBJHYTUSVVPLBC-LBJYYVOUSA-N 0 0 260.293 1.646 40 30 CDEBRN CC(=O)C1=C(C)NC(=N[N+](=O)[O-])N[C@@H]1c1ccccc1 ZINC000108044098 348761389 /nfs/dbraw/zinc/76/13/89/348761389.db2.gz MLJUMKCKSDCXLE-GFCCVEGCSA-N 0 0 274.280 1.331 40 30 CDEBRN CCOc1ccccc1-n1nc(C#N)c(N2CCOCC2)n1 ZINC000256045710 350908182 /nfs/dbraw/zinc/90/81/82/350908182.db2.gz APKLFQCRFYIOCI-UHFFFAOYSA-N 0 0 299.334 1.374 40 30 CDEBRN Cc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)c(C)c1 ZINC000256048728 350908741 /nfs/dbraw/zinc/90/87/41/350908741.db2.gz VTQWXANZDWCYRX-UHFFFAOYSA-N 0 0 283.335 1.592 40 30 CDEBRN COc1cccc(/C=N/NC(=S)NC(C)C)c1 ZINC000003272803 363132033 /nfs/dbraw/zinc/13/20/33/363132033.db2.gz MPYGUPRRUUDMFG-MDWZMJQESA-N 0 0 251.355 1.902 40 30 CDEBRN CCOC(=O)N1[C@@H]2C=C[C@@H](C(=O)C=C2)N1C(=O)OCC ZINC000001720389 355950019 /nfs/dbraw/zinc/95/00/19/355950019.db2.gz CSRUFDMRRASNTJ-ZJUUUORDSA-N 0 0 280.280 1.264 40 30 CDEBRN CC(C)(C)OC(=O)NCCCCCOS(C)(=O)=O ZINC000015443528 356416758 /nfs/dbraw/zinc/41/67/58/356416758.db2.gz BMDRTAQNZSCQKT-UHFFFAOYSA-N 0 0 281.374 1.658 40 30 CDEBRN [NH2+]=C(Nc1nc2c(c(=O)[n-]1)CCCC2)N1CCCCC1 ZINC000019819802 356507656 /nfs/dbraw/zinc/50/76/56/356507656.db2.gz YILVCNSVLNDWOD-UHFFFAOYSA-N 0 0 275.356 1.081 40 30 CDEBRN O=C1CC(/C=C/c2ccccc2)CC(=O)C1=C1NCCN1 ZINC000020674357 356550548 /nfs/dbraw/zinc/55/05/48/356550548.db2.gz GAEDGTBJGGSKPS-VOTSOKGWSA-N 0 0 282.343 1.652 40 30 CDEBRN CC(=O)N1CCC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1 ZINC000079436873 356996706 /nfs/dbraw/zinc/99/67/06/356996706.db2.gz UASNJLVSKXEKQF-CYBMUJFWSA-N 0 0 297.376 1.711 40 30 CDEBRN COC(=O)C(O)=CC(=O)c1c(OC)cccc1OC ZINC000100966038 358837761 /nfs/dbraw/zinc/83/77/61/358837761.db2.gz QHKLWRLYYMKAKC-CLFYSBASSA-N 0 0 266.249 1.501 40 30 CDEBRN COC(=O)N1C=C[C@H]2C=C(C)[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069416 291179909 /nfs/dbraw/zinc/17/99/09/291179909.db2.gz FBEDOTSJJNZCON-NWDGAFQWSA-N 0 0 293.286 1.594 40 30 CDEBRN C#C[C@H](NC(=O)NCC[C@@H](C)[S@](C)=O)C(C)C ZINC000225593331 359891700 /nfs/dbraw/zinc/89/17/00/359891700.db2.gz ARSYHOYBHQGDHK-RLFDGXBXSA-N 0 0 258.387 1.101 40 30 CDEBRN COC(=O)c1ccc(OCCN(C)CC#N)c(Cl)c1 ZINC000075711819 359941658 /nfs/dbraw/zinc/94/16/58/359941658.db2.gz HEIDUBKDRFLGCZ-UHFFFAOYSA-N 0 0 282.727 1.961 40 30 CDEBRN Cc1ccc(S(=O)(=O)[C@H]2C[C@]2(C#N)CO)cc1 ZINC000217984990 367259553 /nfs/dbraw/zinc/25/95/53/367259553.db2.gz AWFQMBMWJGCKIG-RYUDHWBXSA-N 0 0 251.307 1.043 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@H]1C#N ZINC000218579738 373039057 /nfs/dbraw/zinc/03/90/57/373039057.db2.gz LFMUIXYSHJJYAH-WOPDTQHZSA-N 0 0 253.298 1.866 40 30 CDEBRN C/C(=N\OCc1ccccc1)c1c(C)[nH]c(=O)[nH]c1=O ZINC000010842892 374400815 /nfs/dbraw/zinc/40/08/15/374400815.db2.gz HUEXMVQYIRBLEU-LICLKQGHSA-N 0 0 273.292 1.312 40 30 CDEBRN N#Cc1c(Cl)nsc1NC[C@@H](O)COCC1CC1 ZINC000078988025 374750775 /nfs/dbraw/zinc/75/07/75/374750775.db2.gz WOHDLDMCKUZNTC-MRVPVSSYSA-N 0 0 287.772 1.868 40 30 CDEBRN N#Cc1c[nH]nc1NCc1cnc([C@H]2CCCO2)s1 ZINC000330135079 374843056 /nfs/dbraw/zinc/84/30/56/374843056.db2.gz SLBLTNFTSVCROE-SNVBAGLBSA-N 0 0 275.337 1.623 40 30 CDEBRN COC(=O)CN(CC#N)Cc1cccc(F)c1F ZINC000080872159 374994658 /nfs/dbraw/zinc/99/46/58/374994658.db2.gz XAPDXJGIGBBCNO-UHFFFAOYSA-N 0 0 254.236 1.463 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)C[C@H](O)C[C@@]2(C)[C@@H]1CO ZINC000031164198 375752041 /nfs/dbraw/zinc/75/20/41/375752041.db2.gz QXTBAOJTASJFAD-MDHDOXDCSA-N 0 0 252.354 1.927 40 30 biogenic,in-vitro CDEBRN COc1ccc([C@@H]2[C@H](C#N)[C@@H]2S(C)(=O)=O)cc1 ZINC000218069690 375785622 /nfs/dbraw/zinc/78/56/22/375785622.db2.gz PZQIJACFBFWKMR-TUAOUCFPSA-N 0 0 251.307 1.345 40 30 CDEBRN N#C[C@@]1(C=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217995852 375773038 /nfs/dbraw/zinc/77/30/38/375773038.db2.gz ZTPHTUZRSYJSKG-WDEREUQCSA-N 0 0 269.709 1.595 40 30 CDEBRN N#C[C@@]1(CO)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217996499 375774491 /nfs/dbraw/zinc/77/44/91/375774491.db2.gz YOOBUDSPNVGZDG-GHMZBOCLSA-N 0 0 271.725 1.388 40 30 CDEBRN C[S@](=O)c1ccc(CNc2nccnc2C#N)cc1 ZINC000080246695 177631537 /nfs/dbraw/zinc/63/15/37/177631537.db2.gz PZYPRTOVCBFULV-LJQANCHMSA-N 0 0 272.333 1.698 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc(OC)cc1C ZINC000033792521 392706318 /nfs/dbraw/zinc/70/63/18/392706318.db2.gz JIHZJHFCQOQAID-RIYZIHGNSA-N 0 0 251.355 1.822 40 30 CDEBRN Cc1cc(C)nc(NC(=S)N/N=C\c2ccccn2)n1 ZINC000005203044 170075832 /nfs/dbraw/zinc/07/58/32/170075832.db2.gz LLDWXQNDKZBKER-NVNXTCNLSA-N 0 0 286.364 1.809 40 30 CDEBRN C=CCNC(=S)N1CCCN(C(=S)NCC=C)CC1 ZINC000005494996 170104435 /nfs/dbraw/zinc/10/44/35/170104435.db2.gz MOSUXBMJSINKDK-UHFFFAOYSA-N 0 0 298.481 1.115 40 30 CDEBRN C=CCn1nnnc1NCc1ccccc1OCC ZINC000007601859 170292658 /nfs/dbraw/zinc/29/26/58/170292658.db2.gz OJZSIIMNDDGUDF-UHFFFAOYSA-N 0 0 259.313 1.870 40 30 CDEBRN O=C(OC1C/C(=N\O)C(=O)/C(=N\O)C1)c1ccccc1 ZINC000008576142 170341434 /nfs/dbraw/zinc/34/14/34/170341434.db2.gz MZUAYSDBSKYJKQ-YCRUPXPOSA-N 0 0 276.248 1.235 40 30 CDEBRN CCCCSc1nc2nc(C)c(C#N)c(N)n2n1 ZINC000022126673 171354369 /nfs/dbraw/zinc/35/43/69/171354369.db2.gz RINVZMVZZUIJQQ-UHFFFAOYSA-N 0 0 262.342 1.779 40 30 CDEBRN CC1=CC(=O)[C@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@@H]1CO ZINC000035458677 172207658 /nfs/dbraw/zinc/20/76/58/172207658.db2.gz QXTBAOJTASJFAD-UQFNBPPOSA-N 0 0 252.354 1.927 40 30 biogenic,in-vitro CDEBRN COC(=O)[C@]12CC[C@](C)(c3nc(C#N)c(C#N)nc31)C2(C)C ZINC000039846430 174173993 /nfs/dbraw/zinc/17/39/93/174173993.db2.gz HBNHIPYHJAGRQI-CVEARBPZSA-N 0 0 296.330 1.722 40 30 CDEBRN C=CCNC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cccs1 ZINC000072238186 176346784 /nfs/dbraw/zinc/34/67/84/176346784.db2.gz VWVAGEALOGMYRR-GWCFXTLKSA-N 0 0 278.377 1.960 40 30 CDEBRN N/C(Cn1ccc(=O)c2cc(Cl)ccc21)=N\O ZINC000078400825 177337841 /nfs/dbraw/zinc/33/78/41/177337841.db2.gz NIYJDEVPYTWVPJ-UHFFFAOYSA-N 0 0 251.673 1.401 40 30 CDEBRN N#C[C@@H]1CCCC[C@H]1OC(=O)CCN1CCCC1=O ZINC000078612091 177359812 /nfs/dbraw/zinc/35/98/12/177359812.db2.gz UUUQMXRSPYBXME-NWDGAFQWSA-N 0 0 264.325 1.624 40 30 CDEBRN C=C1C[C@@H](C(=O)OCC)C[C@@]1(C#N)S(=O)(=O)CC ZINC000096532240 265371875 /nfs/dbraw/zinc/37/18/75/265371875.db2.gz NFFSSZHPXNAZAE-PWSUYJOCSA-N 0 0 271.338 1.213 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)C1(C#N)C#N ZINC000001643354 279603988 /nfs/dbraw/zinc/60/39/88/279603988.db2.gz CZWGRXDLUZLXSX-IUODEOHRSA-N 0 0 265.272 1.890 40 30 CDEBRN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C\C(=O)NC(N)=O ZINC000033938388 281540368 /nfs/dbraw/zinc/54/03/68/281540368.db2.gz MLLMQXXORLUJQT-ISYFCUESSA-N 0 0 250.298 1.133 40 30 CDEBRN N#C[C@]1(CO)COCC(c2ccccc2)(c2ccccc2)N1 ZINC000247777867 303172937 /nfs/dbraw/zinc/17/29/37/303172937.db2.gz YPQVOSCSSQYABU-KRWDZBQOSA-N 0 0 294.354 1.805 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccccc2)[C@]1(C#N)CO ZINC000218020642 333125830 /nfs/dbraw/zinc/12/58/30/333125830.db2.gz WVSXHUFUQSFFFC-XQQFMLRXSA-N 0 0 265.334 1.089 40 30 CDEBRN Cc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)o1 ZINC000409352339 533740679 /nfs/dbraw/zinc/74/06/79/533740679.db2.gz BZAICGADYZDRBK-UHFFFAOYSA-N 0 0 269.260 1.886 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccco1 ZINC000408732169 526396117 /nfs/dbraw/zinc/39/61/17/526396117.db2.gz SXWLEXRYYWHUMF-JTQLQIEISA-N 0 0 251.311 1.248 40 30 CDEBRN CC(=O)N1CCC(=NOC(=O)c2cccs2)CC1 ZINC000408604028 526526086 /nfs/dbraw/zinc/52/60/86/526526086.db2.gz CSKUSGFFTCGIQN-UHFFFAOYSA-N 0 0 266.322 1.903 40 30 CDEBRN C=CCn1c(=O)/c(=C\c2ccc(OC)cc2)s/c1=C\C#N ZINC000098004083 527283149 /nfs/dbraw/zinc/28/31/49/527283149.db2.gz ADQYIMVKKKIMBC-REXKXQMVSA-N 0 0 298.367 1.237 40 30 CDEBRN C#C[C@@H](C)NS(=O)(=O)c1cccc(Br)c1 ZINC000167026677 188640990 /nfs/dbraw/zinc/64/09/90/188640990.db2.gz RGSPDNSCRFOBCF-MRVPVSSYSA-N 0 0 288.166 1.749 40 30 CDEBRN Cc1cc(N2CCN(C)CC2)nc(SC[C@@H]2CO2)n1 ZINC000006189370 356069614 /nfs/dbraw/zinc/06/96/14/356069614.db2.gz UBZMDNPKIGRJNP-NSHDSACASA-N 0 0 280.397 1.028 40 30 CDEBRN C=CCNC(=O)C(=O)NCc1ccc(OCC)cc1 ZINC000408707304 356089552 /nfs/dbraw/zinc/08/95/52/356089552.db2.gz IZSWHZVRZLSOLT-UHFFFAOYSA-N 0 0 262.309 1.004 40 30 CDEBRN C=CCOc1ccc(NC(=O)C(=O)NCC(C)C)cc1 ZINC000408709610 356091863 /nfs/dbraw/zinc/09/18/63/356091863.db2.gz VABLSLRSHGGFEU-UHFFFAOYSA-N 0 0 276.336 1.962 40 30 CDEBRN CC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc(N(C)C)cc1 ZINC000408731419 356136348 /nfs/dbraw/zinc/13/63/48/356136348.db2.gz MGGRURDMKLJYSW-OAHLLOKOSA-N 0 0 297.362 1.687 40 30 CDEBRN C#CCn1cnc2c(cnn2-c2cccc(C)c2C)c1=O ZINC000004479178 356364058 /nfs/dbraw/zinc/36/40/58/356364058.db2.gz GNNPUXUMJFSNMA-UHFFFAOYSA-N 0 0 278.315 1.832 40 30 CDEBRN O=CN1CCN([C@H]2CCC=CCC/C2=N\O)CC1 ZINC000016136406 356431238 /nfs/dbraw/zinc/43/12/38/356431238.db2.gz UELRYSZGUNDMQL-DYUVYCLMSA-N 0 0 251.330 1.089 40 30 CDEBRN O=C(N[C@]12CS[C@H](/C1=N/O)[C@@H](O)CC2)c1ccccc1 ZINC000013382233 295923610 /nfs/dbraw/zinc/92/36/10/295923610.db2.gz ZRAMYULQCSXFBX-DPDCBHIYSA-N 0 0 292.360 1.256 40 30 CDEBRN C=CCNS(=O)(=O)c1c(C)cc(OC)cc1C ZINC000070253517 356871033 /nfs/dbraw/zinc/87/10/33/356871033.db2.gz JOMBWGCUSAWHNT-UHFFFAOYSA-N 0 0 255.339 1.776 40 30 CDEBRN C=CCNC(=O)CN1CCN(c2ccccc2)CC1 ZINC000057467015 359099669 /nfs/dbraw/zinc/09/96/69/359099669.db2.gz SVYIBKXCXZUJDY-UHFFFAOYSA-N 0 0 259.353 1.111 40 30 CDEBRN COC(=O)N1C=C[C@@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000001711460 291179594 /nfs/dbraw/zinc/17/95/94/291179594.db2.gz DXXCIEQGXVRDTN-QWRGUYRKSA-N 0 0 279.259 1.204 40 30 CDEBRN COC(=O)N1C(C)=C[C@H]2C=C[C@@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069402 291179676 /nfs/dbraw/zinc/17/96/76/291179676.db2.gz JYWGUCJBMKUHHT-VXGBXAGGSA-N 0 0 293.286 1.594 40 30 CDEBRN O=C(NO)c1ccc(Br)cc1[N+](=O)[O-] ZINC000226290374 360458647 /nfs/dbraw/zinc/45/86/47/360458647.db2.gz JUFMKGVNDVJPKZ-UHFFFAOYSA-N 0 0 261.031 1.476 40 30 CDEBRN CC(=O)NCC(C)N=Nc1cccc([N+](=O)[O-])c1 ZINC000000326195 361672714 /nfs/dbraw/zinc/67/27/14/361672714.db2.gz JKHQEUYRIPFTCK-JYRVWZFOSA-N 0 0 250.258 1.519 40 30 CDEBRN C=CC[NH2+][C@@H](C)CS(=O)(=O)c1ccc(C)cc1 ZINC000130680311 368570565 /nfs/dbraw/zinc/57/05/65/368570565.db2.gz NREDUDSIRYGZNW-LBPRGKRZSA-N 0 0 253.367 1.933 40 30 CDEBRN C=CC/N=C1/SCC(=O)N1NC(=O)c1ccccc1 ZINC000003098817 375539041 /nfs/dbraw/zinc/53/90/41/375539041.db2.gz JNUZQXPQSNEITQ-BUHFOSPRSA-N 0 0 275.333 1.449 40 30 CDEBRN CCOC(=O)[C@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218007890 375776622 /nfs/dbraw/zinc/77/66/22/375776622.db2.gz CMFZPBWFDROWEW-MBNYWOFBSA-N 0 0 293.344 1.270 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc(OC)cc1 ZINC000218081804 375786384 /nfs/dbraw/zinc/78/63/84/375786384.db2.gz MKQTUSOURGAPAO-RWMBFGLXSA-N 0 0 265.334 1.735 40 30 CDEBRN N#Cc1ccc(N2CCO[C@@H](C(N)=O)C2)cc1C(F)(F)F ZINC000067370573 377034402 /nfs/dbraw/zinc/03/44/02/377034402.db2.gz PBFQPILGNHEPBA-LLVKDONJSA-N 0 0 299.252 1.268 40 30 CDEBRN C#CCNC(=O)NC[C@@H](C)Oc1ccccc1OC ZINC000080621504 177680076 /nfs/dbraw/zinc/68/00/76/177680076.db2.gz IGGMFIRHVYCOKP-LLVKDONJSA-N 0 0 262.309 1.395 40 30 CDEBRN CC[C@H](/C(=N/[O-])c1ccc([N+](=O)[O-])cc1)S(C)(=O)=O ZINC000096524558 390538868 /nfs/dbraw/zinc/53/88/68/390538868.db2.gz ORAJDSNOOWVCOK-PJSNMCHCSA-N 0 0 286.309 1.596 40 30 CDEBRN CC(C)[C@@H](C#N)N1CCN([C@H]2Cc3ccccc3[C@@H]2O)CC1 ZINC000097230886 390916437 /nfs/dbraw/zinc/91/64/37/390916437.db2.gz KKIKNKLWQKJVKW-KSZLIROESA-N 0 0 299.418 1.810 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@H]1C ZINC000242750741 391945802 /nfs/dbraw/zinc/94/58/02/391945802.db2.gz ZYOMNLYOJVXKTB-FOGDFJRCSA-N 0 0 273.354 1.293 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](C=O)[C@H]1c1ccc2c(c1)OCO2 ZINC000252514128 392797187 /nfs/dbraw/zinc/79/71/87/392797187.db2.gz BIRPVFBPUHKLMN-OASPWFOLSA-N 0 0 282.317 1.131 40 30 CDEBRN N#CNC(=N)c1sc2nc3c(cc2c1N)CCC3 ZINC000004719103 170004990 /nfs/dbraw/zinc/00/49/90/170004990.db2.gz DUCAPXPRWVTYNC-UHFFFAOYSA-N 0 0 257.322 1.554 40 30 CDEBRN CC(=CC(=O)NCc1ccc(F)cc1)NNC(N)=S ZINC000004904569 170038797 /nfs/dbraw/zinc/03/87/97/170038797.db2.gz WJPGAEPAUUIKPT-LZYBPNLTSA-N 0 0 282.344 1.041 40 30 CDEBRN N/C(COc1ccc(OC(F)(F)F)cc1)=N\O ZINC000040165584 174197760 /nfs/dbraw/zinc/19/77/60/174197760.db2.gz LXPPQSGMZFUBPI-UHFFFAOYSA-N 0 0 250.176 1.710 40 30 CDEBRN COc1ccc(C(=O)/C=C/N(C)C)cc1[N+](=O)[O-] ZINC000078575649 177355734 /nfs/dbraw/zinc/35/57/34/177355734.db2.gz TYXCXQNJMDECMB-VOTSOKGWSA-N 0 0 250.254 1.861 40 30 CDEBRN COC[C@](C)(C#N)NC(=O)c1cn(C(C)(C)C)nc1C ZINC000273282555 263014553 /nfs/dbraw/zinc/01/45/53/263014553.db2.gz WGCWKAQGEULCIQ-AWEZNQCLSA-N 0 0 278.356 1.605 40 30 CDEBRN NC(=O)C[C@H]1CCCN(C(=O)NCCCn2cccn2)C1 ZINC000331031092 264119201 /nfs/dbraw/zinc/11/92/01/264119201.db2.gz ZMIJSCGTDRLDJT-GFCCVEGCSA-N 0 0 293.371 1.825 40 30 CDEBRN C=CCC1(CCCCC)C(=O)NC(=S)NC1=O ZINC000005551413 277825744 /nfs/dbraw/zinc/82/57/44/277825744.db2.gz VNXGSPZKKRFZNT-UHFFFAOYSA-N 0 0 254.355 1.660 40 30 CDEBRN NC(=NS(=O)(=O)c1ccc(N)cc1)c1ccccc1 ZINC000006013576 295005966 /nfs/dbraw/zinc/00/59/66/295005966.db2.gz ITAWITJUJFQWEJ-UHFFFAOYSA-N 0 0 275.333 1.363 40 30 CDEBRN O=C1Nc2ccccc2[C@]1(O)[C@@H]1CCCC/C1=N\O ZINC000013409588 304690245 /nfs/dbraw/zinc/69/02/45/304690245.db2.gz OJIYDUKNRZAATI-CYAVNGHBSA-N 0 0 260.293 1.847 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C=O ZINC000218419561 333111859 /nfs/dbraw/zinc/11/18/59/333111859.db2.gz GVRNVDHOBMXLIR-UTUOFQBUSA-N 0 0 283.736 1.559 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccccc2)[C@]1(C#N)COC ZINC000218021512 333125903 /nfs/dbraw/zinc/12/59/03/333125903.db2.gz MIIJULDGEAZMMF-MCIONIFRSA-N 0 0 279.361 1.743 40 30 CDEBRN COc1ccc([C@@H]2[C@H](C=O)[C@@H]2S(C)(=O)=O)cc1 ZINC000218078825 333126533 /nfs/dbraw/zinc/12/65/33/333126533.db2.gz XPGLMNNWRCMFMV-TUAOUCFPSA-N 0 0 254.307 1.021 40 30 CDEBRN C=CCn1nc(N)c(C(=O)OCC)c1Br ZINC000225807625 333182864 /nfs/dbraw/zinc/18/28/64/333182864.db2.gz ZLWSZHDTIZKMCV-UHFFFAOYSA-N 0 0 274.118 1.591 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CC/C(C)=C/[C@H](O)[C@@H]12 ZINC000238730707 518659434 /nfs/dbraw/zinc/65/94/34/518659434.db2.gz KNEQPJSDSYNUHP-YGTQUJSXSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN CC(C)Nc1cc(N2CCOCC2=O)ccc1C#N ZINC000228959251 519741408 /nfs/dbraw/zinc/74/14/08/519741408.db2.gz DKTVOZWLAHMDHR-UHFFFAOYSA-N 0 0 259.309 1.742 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccco1 ZINC000409351685 230413595 /nfs/dbraw/zinc/41/35/95/230413595.db2.gz UWFQLLXBOKAMHL-UHFFFAOYSA-N 0 0 255.233 1.577 40 30 CDEBRN C=CCOC(=O)N1CCCC[C@H]1C(=O)N(C)OC ZINC000095951511 185040336 /nfs/dbraw/zinc/04/03/36/185040336.db2.gz UWSDEULJPYCDNE-JTQLQIEISA-N 0 0 256.302 1.183 40 30 CDEBRN N#CC1(CS(=O)(=O)N(CC2CC2)c2cccnc2)CC1 ZINC000166079713 342090755 /nfs/dbraw/zinc/09/07/55/342090755.db2.gz MIJDTVCLIXRCAU-UHFFFAOYSA-N 0 0 291.376 1.932 40 30 CDEBRN CCc1ncc(S(=O)(=O)N[C@]2(C#N)CC2(C)C)s1 ZINC000331457696 529759390 /nfs/dbraw/zinc/75/93/90/529759390.db2.gz HTRBXLNTKCYFJX-NSHDSACASA-N 0 0 285.394 1.676 40 30 CDEBRN CC(C)OC(=O)COc1ccc(/C=N/NC(N)=S)cc1 ZINC000006327986 348730312 /nfs/dbraw/zinc/73/03/12/348730312.db2.gz KVDMUFIPHMCQQY-VIZOYTHASA-N 0 0 295.364 1.184 40 30 CDEBRN CCOc1ccc(/C(C)=N\NC(N)=S)cc1[N+](=O)[O-] ZINC000108166025 348761553 /nfs/dbraw/zinc/76/15/53/348761553.db2.gz SGKZXCKMDVQKFD-QPEQYQDCSA-N 0 0 282.325 1.551 40 30 CDEBRN C=C(C)CNC(=O)Nc1ccccc1CS(C)(=O)=O ZINC000156916284 188288152 /nfs/dbraw/zinc/28/81/52/188288152.db2.gz KZHJZEWMDXENKL-UHFFFAOYSA-N 0 0 282.365 1.929 40 30 CDEBRN C=C1C(=O)N2c3ccccc3C(C)(C)[C@@]2(S)C(=O)N1C ZINC000005497111 356054329 /nfs/dbraw/zinc/05/43/29/356054329.db2.gz JALVYQJDUCJTQG-HNNXBMFYSA-N 0 0 288.372 1.923 40 30 CDEBRN C/C(=N/NC(=S)N1CCCC[C@H]1C)c1cccc[n+]1[O-] ZINC000017138756 356454793 /nfs/dbraw/zinc/45/47/93/356454793.db2.gz JQXKSWRJMSLJTQ-DHVNXZJSSA-N 0 0 292.408 1.793 40 30 CDEBRN CCOC(=O)C1CCN(c2ncc(C#N)cn2)CC1 ZINC000096511732 357521251 /nfs/dbraw/zinc/52/12/51/357521251.db2.gz YGDTZSXINBJLCH-UHFFFAOYSA-N 0 0 260.297 1.128 40 30 CDEBRN C/C(=N/OC(=O)N[C@]1(C)CCS(=O)(=O)C1)C1CC1 ZINC000210016903 359050228 /nfs/dbraw/zinc/05/02/28/359050228.db2.gz QRRGKVURBYYCQK-JYVXZMADSA-N 0 0 274.342 1.076 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(C)c(C(=O)OC)c1 ZINC000173775821 372520341 /nfs/dbraw/zinc/52/03/41/372520341.db2.gz QZWCXPOEHSIZEW-UHFFFAOYSA-N 0 0 269.322 1.246 40 30 CDEBRN N#Cc1ccc(CCC(=O)N2CC(n3ccnn3)C2)cc1 ZINC000225692296 375183452 /nfs/dbraw/zinc/18/34/52/375183452.db2.gz NHPLTMRUDVWRGD-UHFFFAOYSA-N 0 0 281.319 1.166 40 30 CDEBRN N#C[C@]1(C=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217995707 375772788 /nfs/dbraw/zinc/77/27/88/375772788.db2.gz ZTPHTUZRSYJSKG-QWRGUYRKSA-N 0 0 269.709 1.595 40 30 CDEBRN C=CCNC(=O)[C@@]1(C)Oc2ccc(Cl)cc2NC1=O ZINC000041550467 379393915 /nfs/dbraw/zinc/39/39/15/379393915.db2.gz FYLWXPVSUIGZLT-CYBMUJFWSA-N 0 0 280.711 1.732 40 30 CDEBRN CC(C)=CCCC(C)C=CN=NC(N)=N[N+](=O)[O-] ZINC000001576873 390139179 /nfs/dbraw/zinc/13/91/79/390139179.db2.gz UYMHSIPNTXHDAL-OOHIBURESA-N 0 0 253.306 1.971 40 30 CDEBRN CC[C@H](/C(=N/[O-])c1ccc(N)cc1)S(=O)(=O)CC ZINC000096524600 390538852 /nfs/dbraw/zinc/53/88/52/390538852.db2.gz IZWZTVVHGWWKJE-UWYSJPFYSA-N 0 0 270.354 1.660 40 30 CDEBRN CCOC(=O)c1sc(NC(=N)N)nc1C(F)(F)F ZINC000199565607 390825549 /nfs/dbraw/zinc/82/55/49/390825549.db2.gz AKGDRFVYUIFSLG-UHFFFAOYSA-N 0 0 282.247 1.244 40 30 CDEBRN N#Cc1cccc(N2CCC[C@H]2CN2CCOCC2)n1 ZINC000160422798 391009511 /nfs/dbraw/zinc/00/95/11/391009511.db2.gz VXCHBOZHSKJXLI-AWEZNQCLSA-N 0 0 272.352 1.254 40 30 CDEBRN C#C[C@@](C)(CC)OC[C@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000012421400 391138680 /nfs/dbraw/zinc/13/86/80/391138680.db2.gz RNQQVBFIZIBTPV-BARDWOONSA-N 0 0 269.385 1.275 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccccc2)[C@H]1S(C)(=O)=O ZINC000252514516 392796789 /nfs/dbraw/zinc/79/67/89/392796789.db2.gz CSBSUHXWVGSPTO-YNEHKIRRSA-N 0 0 265.334 1.353 40 30 CDEBRN C(=N\N1CCN(c2ccccn2)CC1)\c1ccncc1 ZINC000005033221 134653311 /nfs/dbraw/zinc/65/33/11/134653311.db2.gz DQXKFWIPNYNTJG-AQTBWJFISA-N 0 0 267.336 1.633 40 30 CDEBRN CCO[C@@H]1C[C@@H](NC(=O)N2CC(F)C2)C12CCOCC2 ZINC000329977234 286232569 /nfs/dbraw/zinc/23/25/69/286232569.db2.gz FYRHACZKKHXRME-VXGBXAGGSA-N 0 0 286.347 1.528 40 30 CDEBRN Nc1ncnc2c1ncn2/C=C/C(=O)c1ccco1 ZINC000005224421 170077622 /nfs/dbraw/zinc/07/76/22/170077622.db2.gz XONBXHSJIZXADB-ONEGZZNKSA-N 0 0 255.237 1.355 40 30 CDEBRN C=CCn1c(=O)n(Cc2ccccc2)c(=O)n1CC=C ZINC000005382835 170092285 /nfs/dbraw/zinc/09/22/85/170092285.db2.gz YTRZDTQXHYPBPK-UHFFFAOYSA-N 0 0 271.320 1.232 40 30 CDEBRN C/C(=N\N(C)/C=N\S(C)(=O)=O)c1ccccc1 ZINC000005495855 170104405 /nfs/dbraw/zinc/10/44/05/170104405.db2.gz CXYKQYVGYVLDLP-TVRQEHKRSA-N 0 0 253.327 1.330 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccccc1Br ZINC000009235281 170367827 /nfs/dbraw/zinc/36/78/27/170367827.db2.gz WYTTYCVUTNLHQU-UHFFFAOYSA-N 0 0 283.125 1.690 40 30 CDEBRN CC(C)=CCCC(C)C=CN=NC(N)=N[N+](=O)[O-] ZINC000033474763 171805438 /nfs/dbraw/zinc/80/54/38/171805438.db2.gz UYMHSIPNTXHDAL-DOLWDEDMSA-N 0 0 253.306 1.761 40 30 CDEBRN CCN(CC#N)S(=O)(=O)c1ccc(OC)cc1 ZINC000044411964 175172130 /nfs/dbraw/zinc/17/21/30/175172130.db2.gz QWHPZEJCGOAAQX-UHFFFAOYSA-N 0 0 254.311 1.229 40 30 CDEBRN C[C@@H](C#N)Cn1cc(I)cn1 ZINC000070677589 176001230 /nfs/dbraw/zinc/00/12/30/176001230.db2.gz BIMTURWHXAZDOJ-LURJTMIESA-N 0 0 261.066 1.647 40 30 CDEBRN Cc1nc(C(=O)OC[C@H]2CCCCO2)ccc1C#N ZINC000071878507 176287228 /nfs/dbraw/zinc/28/72/28/176287228.db2.gz FCZKTFKNMTVEEX-GFCCVEGCSA-N 0 0 260.293 1.988 40 30 CDEBRN C=CCNC(=O)[C@@H]1C=CCN1C(=O)Nc1ccc(F)cc1 ZINC000072324149 176369710 /nfs/dbraw/zinc/36/97/10/176369710.db2.gz MCLMJODYYGSNIX-ZDUSSCGKSA-N 0 0 289.310 1.900 40 30 CDEBRN C[C@](C#N)(NC(=O)CSc1ncc[nH]1)C1CC1 ZINC000079004792 177414712 /nfs/dbraw/zinc/41/47/12/177414712.db2.gz BDXNUASULYCHGS-LLVKDONJSA-N 0 0 250.327 1.310 40 30 CDEBRN C=CCNC(=O)[C@@H]1C(=O)N[C@@]2(C)C[C@@H]1c1ccccc1O2 ZINC000004184498 277870494 /nfs/dbraw/zinc/87/04/94/277870494.db2.gz CUQUFBCHZVNRDZ-AXAPSJFSSA-N 0 0 286.331 1.317 40 30 CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1CC=C(C)C ZINC000005053046 293579788 /nfs/dbraw/zinc/57/97/88/293579788.db2.gz NESRXFGQJARQNM-IBEHDNSVSA-N 0 0 296.363 1.378 40 30 in-man CDEBRN Brc1cc2c(cc1C=Nn1cncn1)OCO2 ZINC000254835307 327250027 /nfs/dbraw/zinc/25/00/27/327250027.db2.gz ACQMHAJSZDSEFH-UHFFFAOYSA-N 0 0 295.096 1.652 40 30 CDEBRN C=CCn1nnnc1NCc1ccc(OC)cc1OC ZINC000007601969 527391596 /nfs/dbraw/zinc/39/15/96/527391596.db2.gz DNUACDCQLAMWJF-UHFFFAOYSA-N 0 0 275.312 1.488 40 30 CDEBRN CN(C)S(=O)(=O)c1cc(C#N)c(N)c(C(F)(F)F)c1 ZINC000223704865 282164104 /nfs/dbraw/zinc/16/41/04/282164104.db2.gz NOBFEFHHENCNGU-UHFFFAOYSA-N 0 0 293.270 1.410 40 30 CDEBRN C=CCN(C(=O)Cc1nnn(C(C)(C)C)n1)C(C)(C)C ZINC000622945769 342271653 /nfs/dbraw/zinc/27/16/53/342271653.db2.gz SEVOOHBICZPDET-UHFFFAOYSA-N 0 0 279.388 1.784 40 30 CDEBRN CCCCNC(=O)ON1C(=O)c2ccccc2C1=O ZINC000001567756 355940312 /nfs/dbraw/zinc/94/03/12/355940312.db2.gz OLZMDAMTYBPYSB-UHFFFAOYSA-N 0 0 262.265 1.724 40 30 CDEBRN O=C1Nc2ccccc2/C1=N/N=C/c1ccc(O)cc1O ZINC000036617116 356414840 /nfs/dbraw/zinc/41/48/40/356414840.db2.gz PZPZGAOEXGIUCW-LZYBPNLTSA-N 0 0 281.271 1.873 40 30 CDEBRN COc1ccc(OC)c(/C=N\n2c(C)nnc2C)c1 ZINC000028350152 356720222 /nfs/dbraw/zinc/72/02/22/356720222.db2.gz GDCJLMFQQOQMRA-ZSOIEALJSA-N 0 0 260.297 1.794 40 30 CDEBRN C=C[C@@H](C)NC(=S)NNc1nc(C)ncc1C ZINC000003130157 357555691 /nfs/dbraw/zinc/55/56/91/357555691.db2.gz KCTSRWKCPWTYRO-MRVPVSSYSA-N 0 0 251.359 1.459 40 30 CDEBRN COc1ccc(COC[C@H]2CO2)c(OC)c1OC ZINC000095096144 366427917 /nfs/dbraw/zinc/42/79/17/366427917.db2.gz KSTRIHIQEPTBLX-JTQLQIEISA-N 0 0 254.282 1.628 40 30 CDEBRN C#CCNC(=O)[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000025253523 358756541 /nfs/dbraw/zinc/75/65/41/358756541.db2.gz ATNXVLWPIROMID-NSHDSACASA-N 0 0 266.341 1.383 40 30 CDEBRN C=CCNC(=O)[C@H]1C=CCN1C(=O)Nc1ccc(F)cc1 ZINC000012146003 361266672 /nfs/dbraw/zinc/26/66/72/361266672.db2.gz MCLMJODYYGSNIX-CYBMUJFWSA-N 0 0 289.310 1.900 40 30 CDEBRN C=CCOC(=O)[C@@H](C)OC(=O)O[C@H](C)C(=O)OCC=C ZINC000001698709 361467023 /nfs/dbraw/zinc/46/70/23/361467023.db2.gz VFQMNLRSSLAMTM-NXEZZACHSA-N 0 0 286.280 1.375 40 30 CDEBRN C=CCOC[C@@H](O)CN1CCN(c2ccccc2F)CC1 ZINC000023115523 364588758 /nfs/dbraw/zinc/58/87/58/364588758.db2.gz SWOQJDZYUMCWCY-AWEZNQCLSA-N 0 0 294.370 1.511 40 30 CDEBRN CCN(CC)c1ccc([N+](=O)[O-])cc1C(=O)NO ZINC000226289726 189771446 /nfs/dbraw/zinc/77/14/46/189771446.db2.gz UDCBUSRYCYRJPN-UHFFFAOYSA-N 0 0 253.258 1.560 40 30 CDEBRN C[C@]12O[C@H]1[C@@H](O)[C@@H]1C(C)(C)CCC[C@]1(C)[C@H]2CO ZINC000038328074 369912857 /nfs/dbraw/zinc/91/28/57/369912857.db2.gz CQPOKEOPVJGEOP-RIMRTXSHSA-N 0 0 254.370 1.960 40 30 biogenic,in-vitro CDEBRN COc1nccc(NC(=O)N[C@H](C)c2ccccc2)n1 ZINC000330033365 374838914 /nfs/dbraw/zinc/83/89/14/374838914.db2.gz ZPZZDSYZKKJLLT-SNVBAGLBSA-N 0 0 272.308 1.994 40 30 CDEBRN CN(C)Cc1cn2c(n1)CN(Cc1cccc(C#N)c1)CC2 ZINC000096197155 375061842 /nfs/dbraw/zinc/06/18/42/375061842.db2.gz RFGVAGXNNBHIOI-UHFFFAOYSA-N 0 0 295.390 1.832 40 30 CDEBRN CC[C@H](/C(=N/[O-])c1ccc(N)cc1)S(C)(=O)=O ZINC000096524560 390538744 /nfs/dbraw/zinc/53/87/44/390538744.db2.gz AFWNEEVJVOYSFA-IMTQZCPYSA-N 0 0 256.327 1.270 40 30 CDEBRN C#C[C@@](C)(CC)OC[C@@H](O)CN1C[C@@H](C)O[C@@H](C)C1 ZINC000012421398 391138560 /nfs/dbraw/zinc/13/85/60/391138560.db2.gz RNQQVBFIZIBTPV-XGUBFFRZSA-N 0 0 269.385 1.275 40 30 CDEBRN Cc1noc(C)c1C(=O)N[C@]1(CCO)CCOC1 ZINC000330624675 391461528 /nfs/dbraw/zinc/46/15/28/391461528.db2.gz RRLXESACGJXBJP-GFCCVEGCSA-N 0 0 254.286 1.138 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 ZINC000242701700 391944845 /nfs/dbraw/zinc/94/48/45/391944845.db2.gz WKSJFMPALQZIIK-MCIONIFRSA-N 0 0 277.345 1.468 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2cccc(F)c2)C1(C#N)C#N ZINC000218345536 130768755 /nfs/dbraw/zinc/76/87/55/130768755.db2.gz DQSOMZVKKZDCSQ-WDEREUQCSA-N 0 0 264.281 1.370 40 30 CDEBRN C=CCN1C(=O)/C(=C/c2ccc(C#N)cc2)C(=O)NC1=S ZINC000001097164 392704966 /nfs/dbraw/zinc/70/49/66/392704966.db2.gz HZNOWOWDPKABHI-XYOKQWHBSA-N 0 0 297.339 1.371 40 30 CDEBRN CC(=O)c1cc2c(N)c(C(N)=NC#N)sc2nc1C ZINC000004719096 170004552 /nfs/dbraw/zinc/00/45/52/170004552.db2.gz VQLCHVQMVLELJZ-UHFFFAOYSA-N 0 0 273.321 1.576 40 30 CDEBRN O=C1CSC(=S)N1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000005750062 170136533 /nfs/dbraw/zinc/13/65/33/170136533.db2.gz URLDIISKIDCOAM-VZUCSPMQSA-N 0 0 281.318 1.789 40 30 CDEBRN O=[S@@]1OC[C@H](COc2ccc(Br)cc2)O1 ZINC000006221807 170183333 /nfs/dbraw/zinc/18/33/33/170183333.db2.gz ISUBASKMPFSHFW-VFZGTOFNSA-N 0 0 293.138 1.822 40 30 CDEBRN N#Cc1c(N2CCOCC2)nsc1-c1cccnc1 ZINC000046087956 175392291 /nfs/dbraw/zinc/39/22/91/175392291.db2.gz MKZOUIQTPRVWSJ-UHFFFAOYSA-N 0 0 272.333 1.913 40 30 CDEBRN N#Cc1c(I)cnn1C(F)F ZINC000072339267 176371386 /nfs/dbraw/zinc/37/13/86/176371386.db2.gz NXZQRNFQLNLUMO-UHFFFAOYSA-N 0 0 268.992 1.754 40 30 CDEBRN C=C(C)CN1CCN(C(=O)c2cc(C3CC3)nn2C)CC1 ZINC000072398298 176396436 /nfs/dbraw/zinc/39/64/36/176396436.db2.gz KCAKMYOROQDEKQ-UHFFFAOYSA-N 0 0 288.395 1.631 40 30 CDEBRN N/C(Cn1ccc(=O)c2cc(Br)ccc21)=N\O ZINC000078400833 177337631 /nfs/dbraw/zinc/33/76/31/177337631.db2.gz NXXHWSMIVRBWPK-UHFFFAOYSA-N 0 0 296.124 1.510 40 30 CDEBRN CC(=O)N1CCC(C(=O)O[C@H]2CCCC[C@@H]2C#N)CC1 ZINC000078612078 177360020 /nfs/dbraw/zinc/36/00/20/177360020.db2.gz UQFHFNPMECJBKJ-KGLIPLIRSA-N 0 0 278.352 1.870 40 30 CDEBRN C#CCNC(=O)CNC(=O)C[C@H]1CCCc2ccccc21 ZINC000078712643 177374803 /nfs/dbraw/zinc/37/48/03/177374803.db2.gz VOELMKJQIZPXQS-CQSZACIVSA-N 0 0 284.359 1.362 40 30 CDEBRN COC[C@H](O)CNc1ccc(C#N)cc1C(F)(F)F ZINC000078839249 177396898 /nfs/dbraw/zinc/39/68/98/177396898.db2.gz PKUDDNLBKRVUPS-SECBINFHSA-N 0 0 274.242 1.996 40 30 CDEBRN CC[C@H](C)n1nc(C(=O)N[C@](C)(C#N)COC)cc1C ZINC000330721586 264024973 /nfs/dbraw/zinc/02/49/73/264024973.db2.gz CBJAZCYZYZLYGI-IINYFYTJSA-N 0 0 278.356 1.821 40 30 CDEBRN NC(=O)C[C@@H]1CCCN(C(=O)NCCCn2cccn2)C1 ZINC000331031093 264119361 /nfs/dbraw/zinc/11/93/61/264119361.db2.gz ZMIJSCGTDRLDJT-LBPRGKRZSA-N 0 0 293.371 1.825 40 30 CDEBRN O=C(NCC#Cc1cccc(F)c1)NCCn1ccnc1 ZINC000225748613 329528905 /nfs/dbraw/zinc/52/89/05/329528905.db2.gz VBTIWFUNIWJENU-UHFFFAOYSA-N 0 0 286.310 1.373 40 30 CDEBRN CC1=CC(=O)CC(CO)=CCC(C)(C)C(=O)[C@@H](O)C1 ZINC001772591269 1159180363 /nfs/dbraw/zinc/18/03/63/1159180363.db2.gz PZFKXSCUORIDQC-ZDUSSCGKSA-N 0 0 266.337 1.561 40 30 CDEBRN CCOc1cc(CN=Nc2nnc(CC)n2N)ccc1O ZINC000006710748 520644642 /nfs/dbraw/zinc/64/46/42/520644642.db2.gz KCVRQYMKQDMRGV-OVCLIPMQSA-N 0 0 290.327 1.105 40 30 CDEBRN CC[C@H](C#N)C(=O)N[C@H](C(=O)OC)c1ccccc1 ZINC000050512630 523747859 /nfs/dbraw/zinc/74/78/59/523747859.db2.gz PMWZUKNDQCFLLZ-PWSUYJOCSA-N 0 0 260.293 1.567 40 30 CDEBRN CC(C)COc1ccc(S(N)(=O)=O)cc1C#N ZINC000218291569 535233924 /nfs/dbraw/zinc/23/39/24/535233924.db2.gz UHNSLHXZUQQVQK-UHFFFAOYSA-N 0 0 254.311 1.240 40 30 CDEBRN C=CCOCc1cncc2c1CCN(S(=O)(=O)CC)C2 ZINC000096059299 185078760 /nfs/dbraw/zinc/07/87/60/185078760.db2.gz SEYAZRDKWINOML-UHFFFAOYSA-N 0 0 296.392 1.492 40 30 CDEBRN O=C(/C=C\c1ccc(Cl)cc1)ON1C(=O)CCC1=O ZINC000097940129 342157400 /nfs/dbraw/zinc/15/74/00/342157400.db2.gz YFTIPTZTHRBWKW-BAQGIRSFSA-N 0 0 279.679 1.960 40 30 CDEBRN N#C[C@@]1(CO)COCC(c2ccccc2)(c2ccccc2)N1 ZINC000247777868 362130665 /nfs/dbraw/zinc/13/06/65/362130665.db2.gz YPQVOSCSSQYABU-QGZVFWFLSA-N 0 0 294.354 1.805 40 30 CDEBRN C=C(C)CNC(=S)N1CCN(c2ncccn2)CC1 ZINC000007572439 136376975 /nfs/dbraw/zinc/37/69/75/136376975.db2.gz HXOIBYLRWHIGGJ-UHFFFAOYSA-N 0 0 277.397 1.049 40 30 CDEBRN CCCNC(=O)c1c(/N=C/c2ccncc2)cnn1C ZINC000101603813 185749494 /nfs/dbraw/zinc/74/94/94/185749494.db2.gz QIILVMFZLSSFCY-RQZCQDPDSA-N 0 0 271.324 1.706 40 30 CDEBRN CC(C)N1c2ccccc2/C(=N/n2cnnc2)C1=O ZINC000006327543 348730498 /nfs/dbraw/zinc/73/04/98/348730498.db2.gz ZSPHTRMYLVBADY-VBKFSLOCSA-N 0 0 255.281 1.286 40 30 CDEBRN CSc1nc(=O)n(CC(C)C)c(=O)n1N=C(C)C ZINC000136829752 348762187 /nfs/dbraw/zinc/76/21/87/348762187.db2.gz RITGKOLSPOYSAU-UHFFFAOYSA-N 0 0 270.358 1.027 40 30 CDEBRN N#Cc1nn(-c2ccccc2Cl)nc1N1CCOCC1 ZINC000256045782 350908350 /nfs/dbraw/zinc/90/83/50/350908350.db2.gz AZFYQSCPQDKUHX-UHFFFAOYSA-N 0 0 289.726 1.629 40 30 CDEBRN COc1ccc(C(=O)C2=CC(=O)C(=O)C2)cc1OC ZINC000001704076 355949074 /nfs/dbraw/zinc/94/90/74/355949074.db2.gz FNBFREGRKXVNCX-UHFFFAOYSA-N 0 0 260.245 1.355 40 30 CDEBRN CCCCOc1cccc(C=NNC(N)N=O)c1 ZINC000031772005 356769910 /nfs/dbraw/zinc/76/99/10/356769910.db2.gz JEJRGAFRJSZGCI-ZROIWOOFSA-N 0 0 250.302 1.703 40 30 CDEBRN CS(=O)(=O)c1c[nH]c(=S)c(C#N)c1C1CC1 ZINC000095097891 366529620 /nfs/dbraw/zinc/52/96/20/366529620.db2.gz PHXTZBRDJBBVOM-UHFFFAOYSA-N 0 0 254.336 1.523 40 30 CDEBRN C=CCOC(=O)[C@@H](C)OC(=O)O[C@@H](C)C(=O)OCC=C ZINC000017327979 364049347 /nfs/dbraw/zinc/04/93/47/364049347.db2.gz VFQMNLRSSLAMTM-AOOOYVTPSA-N 0 0 286.280 1.375 40 30 CDEBRN C=CCNC(=O)c1ccc(NS(C)(=O)=O)c(Cl)c1 ZINC000020037543 364087469 /nfs/dbraw/zinc/08/74/69/364087469.db2.gz FPUMCFBLHIGMQU-UHFFFAOYSA-N 0 0 288.756 1.627 40 30 CDEBRN Cc1ccc(S(=O)(=O)O/C=C2\CCOC2=O)cc1 ZINC000001729984 364432210 /nfs/dbraw/zinc/43/22/10/364432210.db2.gz JIKRVELHQCDOSV-CSKARUKUSA-N 0 0 268.290 1.531 40 30 CDEBRN C=CCOc1cccc(N2C[C@H](C(N)=O)CC2=O)c1 ZINC000216873965 364816615 /nfs/dbraw/zinc/81/66/15/364816615.db2.gz WIWDVKULRWCSOA-SNVBAGLBSA-N 0 0 260.293 1.090 40 30 CDEBRN C=CCNC(=O)c1cc2ccc(OC)cc2oc1=O ZINC000033809406 364978476 /nfs/dbraw/zinc/97/84/76/364978476.db2.gz OTHVJNUHVWQVON-UHFFFAOYSA-N 0 0 259.261 1.717 40 30 CDEBRN CCN(CC)C(=O)COc1c(N)cc(C#N)cc1OC ZINC000223703450 370072990 /nfs/dbraw/zinc/07/29/90/370072990.db2.gz FFGNZCHTJYZPPZ-UHFFFAOYSA-N 0 0 277.324 1.396 40 30 CDEBRN Cc1ccc(C(=O)O[C@@H]2CCCC[C@H]2C#N)c(=O)[nH]1 ZINC000078612115 374704919 /nfs/dbraw/zinc/70/49/19/374704919.db2.gz MALRWBKPSYGSEP-CMPLNLGQSA-N 0 0 260.293 1.923 40 30 CDEBRN C#C[C@@H](NC(=O)NCCCNC(=O)C1CCC1)C(C)C ZINC000225592633 375168278 /nfs/dbraw/zinc/16/82/78/375168278.db2.gz RIIFCGHGGHLXAP-CYBMUJFWSA-N 0 0 279.384 1.250 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)C=O ZINC000225656622 375178033 /nfs/dbraw/zinc/17/80/33/375178033.db2.gz YYEXZRYRMIUMTQ-MELADBBJSA-N 0 0 277.345 1.604 40 30 CDEBRN CC[C@@H](C(=O)Nc1c(C#N)cnn1C)n1cc(Cl)cn1 ZINC000002804004 375331966 /nfs/dbraw/zinc/33/19/66/375331966.db2.gz VIRKEVAGTCYKCQ-JTQLQIEISA-N 0 0 292.730 1.731 40 30 CDEBRN CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@@H]1C(C)C ZINC000031167068 375753987 /nfs/dbraw/zinc/75/39/87/375753987.db2.gz LBZXZXIGWNHGTB-WHOFXGATSA-N 0 0 284.352 1.079 40 30 biogenic,in-vitro CDEBRN Cn1cccc1[C@@H](O)CCNC(=O)c1cccc(C#N)c1 ZINC000217932358 375763887 /nfs/dbraw/zinc/76/38/87/375763887.db2.gz AQGWUVBGYVXQKL-HNNXBMFYSA-N 0 0 283.331 1.750 40 30 CDEBRN CCOC(=O)[C@]1(C#N)[C@@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218008043 375775998 /nfs/dbraw/zinc/77/59/98/375775998.db2.gz CMFZPBWFDROWEW-SGMGOOAPSA-N 0 0 293.344 1.270 40 30 CDEBRN COC[C@]1(C#N)[C@@H](c2ccc(C)cc2)[C@H]1S(C)(=O)=O ZINC000242554649 256698735 /nfs/dbraw/zinc/69/87/35/256698735.db2.gz MRLMQYZJTOXQPH-BFHYXJOUSA-N 0 0 279.361 1.662 40 30 CDEBRN C=CCC(C(=O)c1ccc(OC)cc1)=C1NCCN1 ZINC000038437464 256725710 /nfs/dbraw/zinc/72/57/10/256725710.db2.gz OGZHTSOGJACAJJ-UHFFFAOYSA-N 0 0 258.321 1.858 40 30 CDEBRN COC(=O)C1=C(C)NC(=Cc2cccc([N+](=O)[O-])c2)C1=O ZINC000408724303 260029254 /nfs/dbraw/zinc/02/92/54/260029254.db2.gz AHEZMJQNSBYEEL-YRNVUSSQSA-N 0 0 288.259 1.555 40 30 CDEBRN CC[C@@H](/C(=N/[O-])c1ccc(N)cc1)S(C)(=O)=O ZINC000096524559 390538405 /nfs/dbraw/zinc/53/84/05/390538405.db2.gz AFWNEEVJVOYSFA-GYXQTMOZSA-N 0 0 256.327 1.270 40 30 CDEBRN N#Cc1nccnc1O[C@H]1CCN(C(=O)c2ccco2)C1 ZINC000225799645 130816061 /nfs/dbraw/zinc/81/60/61/130816061.db2.gz JJNYKRWHIDVJCO-JTQLQIEISA-N 0 0 284.275 1.235 40 30 CDEBRN C[C@@H]1C(=O)O[C@H]2[C@@H]1CC[C@@]1(C)C(=O)C=C[C@@](C)(O)[C@H]21 ZINC000005377157 170091350 /nfs/dbraw/zinc/09/13/50/170091350.db2.gz NGPDZEACIWDCKX-COGJZFJHSA-N 0 0 264.321 1.470 40 30 biogenic CDEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C)[C@@H](O)C[C@@H]12 ZINC000005432587 170098968 /nfs/dbraw/zinc/09/89/68/170098968.db2.gz RZUCCKARTVHQBW-OQUMBHHFSA-N 0 0 264.321 1.733 40 30 CDEBRN COc1cnc(N=NCc2ccc([N+](=O)[O-])o2)nc1 ZINC000005671305 170126218 /nfs/dbraw/zinc/12/62/18/170126218.db2.gz MDNWXMHOVKYSGE-AWNIVKPZSA-N 0 0 263.213 1.432 40 30 CDEBRN Cn1cc(C=CC(=O)ONC(=N)c2cccs2)cn1 ZINC000006925500 170255776 /nfs/dbraw/zinc/25/57/76/170255776.db2.gz YCIGWKGXRKMWIX-SNAWJCMRSA-N 0 0 276.321 1.359 40 30 CDEBRN Cc1nc(C(=O)OC[C@@H]2CCCCO2)ccc1C#N ZINC000071878506 176287177 /nfs/dbraw/zinc/28/71/77/176287177.db2.gz FCZKTFKNMTVEEX-LBPRGKRZSA-N 0 0 260.293 1.988 40 30 CDEBRN CN1C(=O)C(=Cc2ccc(C#N)cc2)C(=O)N(C)C1=S ZINC000059139690 262386925 /nfs/dbraw/zinc/38/69/25/262386925.db2.gz RFCCYOAKHJWGSR-UHFFFAOYSA-N 0 0 285.328 1.157 40 30 CDEBRN CCC1(NC(=O)Nc2ncn(C(C)(C)C)n2)CCOCC1 ZINC000330823417 264047641 /nfs/dbraw/zinc/04/76/41/264047641.db2.gz NZHKEXGSSMCABI-UHFFFAOYSA-N 0 0 295.387 1.740 40 30 CDEBRN CC1=CC(=O)/C(=C/NC(=S)c2ccncc2)C(=O)O1 ZINC000017889481 276177716 /nfs/dbraw/zinc/17/77/16/276177716.db2.gz IFLNANSJNBFBOW-YFHOEESVSA-N 0 0 274.301 1.260 40 30 CDEBRN C=C1C[C@H]2C(=O)O[C@H](C(Cl)(Cl)Cl)N2C1 ZINC000097463433 276878733 /nfs/dbraw/zinc/87/87/33/276878733.db2.gz QNTYUWZVXCEWPP-CAHLUQPWSA-N 0 0 256.516 1.870 40 30 CDEBRN CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])cc1 ZINC000005296250 276934167 /nfs/dbraw/zinc/93/41/67/276934167.db2.gz XLBZKYKEQZOEIZ-LBPRGKRZSA-N 0 0 291.332 1.977 40 30 CDEBRN Cc1c(C#N)c(=O)n(C)c(N2CCC(C)CC2)c1C=O ZINC000016741213 280200859 /nfs/dbraw/zinc/20/08/59/280200859.db2.gz CFHUFNQMLNEXFF-UHFFFAOYSA-N 0 0 273.336 1.614 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1O ZINC000254853925 327250265 /nfs/dbraw/zinc/25/02/65/327250265.db2.gz KAFIDOQQCAYOMG-UHFFFAOYSA-N 0 0 281.271 1.690 40 30 CDEBRN O=C1N/C(=N/CCO)S/C1=C\c1ccccc1F ZINC000585659033 1160096334 /nfs/dbraw/zinc/09/63/34/1160096334.db2.gz DCMFIQUJWXMSBL-YFHOEESVSA-N 0 0 266.297 1.378 40 30 CDEBRN C=CCNC(=O)CSc1nnc(Cn2ccc(C)n2)o1 ZINC000002730790 518900377 /nfs/dbraw/zinc/90/03/77/518900377.db2.gz AXIOCHARCAFVKR-UHFFFAOYSA-N 0 0 293.352 1.017 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=S)N[C@H]1c1ccccc1 ZINC000408730779 526395842 /nfs/dbraw/zinc/39/58/42/526395842.db2.gz IOCYPFWFVCRLQH-LBPRGKRZSA-N 0 0 261.350 1.655 40 30 CDEBRN CC(C)[C@@](C)(C#N)NC(=O)COC(=O)[C@H]1C[C@@H]1C ZINC000013095170 528852759 /nfs/dbraw/zinc/85/27/59/528852759.db2.gz QHQPCIZCMMZYFN-OUJBWJOFSA-N 0 0 252.314 1.240 40 30 CDEBRN C=C(C)C(=O)OCCNc1nc(Cl)nc(Cl)n1 ZINC000060020515 342155618 /nfs/dbraw/zinc/15/56/18/342155618.db2.gz PWPOWPFUUDGJSS-UHFFFAOYSA-N 0 0 277.111 1.710 40 30 CDEBRN CSc1nnc(C)n1NC(=O)c1ccc(C#N)cc1F ZINC000006320439 342307600 /nfs/dbraw/zinc/30/76/00/342307600.db2.gz VENKQNIEVLHWRF-UHFFFAOYSA-N 0 0 291.311 1.703 40 30 CDEBRN Cc1ccc(C)c(-n2nc(C#N)c(N3CCN(C)CC3)n2)c1 ZINC000256047207 350908124 /nfs/dbraw/zinc/90/81/24/350908124.db2.gz LCSYFOGGDNTGAC-UHFFFAOYSA-N 0 0 296.378 1.508 40 30 CDEBRN N#C[C@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217997151 363113379 /nfs/dbraw/zinc/11/33/79/363113379.db2.gz OXNLFGWCJKMBDZ-VHSXEESVSA-N 0 0 256.714 1.107 40 30 CDEBRN Oc1ccc(Br)cc1/C=N\n1cncn1 ZINC000000248289 355898938 /nfs/dbraw/zinc/89/89/38/355898938.db2.gz TZHBWWKWEXIKOA-QCDXTXTGSA-N 0 0 267.086 1.628 40 30 CDEBRN C=CCOc1ccc(NC(=O)C(=O)NCCCOC)cc1 ZINC000408708198 356089430 /nfs/dbraw/zinc/08/94/30/356089430.db2.gz HMSXCJXBRSRTGO-UHFFFAOYSA-N 0 0 292.335 1.343 40 30 CDEBRN CC(=O)C1=C(O)C(=O)O[C@@H]1c1cccc([N+](=O)[O-])c1 ZINC000036611418 356407956 /nfs/dbraw/zinc/40/79/56/356407956.db2.gz BJFSSBYXYIEXQC-LLVKDONJSA-N 0 0 263.205 1.594 40 30 CDEBRN COC(=O)[C@H]1C[C@@H]1C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 ZINC000195530397 358434437 /nfs/dbraw/zinc/43/44/37/358434437.db2.gz ZPOVTACKNBFZPJ-ZHPDPMBESA-N 0 0 264.325 1.384 40 30 CDEBRN CC(C)OC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)CC#N ZINC000096249917 358726535 /nfs/dbraw/zinc/72/65/35/358726535.db2.gz GVSTXRXQPQZIOF-OUCADQQQSA-N 0 0 266.341 1.331 40 30 CDEBRN O=C1C=CC=CC1=CNCCNC=C1C=CC=CC1=O ZINC000100003734 358817392 /nfs/dbraw/zinc/81/73/92/358817392.db2.gz RQHVNNWVDLRULK-HEEUSZRZSA-N 0 0 268.316 1.324 40 30 CDEBRN Cc1ccc(S(=O)(=O)/N=C2\CCCN2C)cc1 ZINC000100393946 358828668 /nfs/dbraw/zinc/82/86/68/358828668.db2.gz YPSHFRBMXMFKSH-OUKQBFOZSA-N 0 0 252.339 1.808 40 30 CDEBRN CS/C(Cl)=N\C(=O)C(=O)/N=C(/Cl)SC ZINC000104215140 358952294 /nfs/dbraw/zinc/95/22/94/358952294.db2.gz YLCIFVGKSQWKAQ-OZDSWYPASA-N 0 0 273.166 1.955 40 30 CDEBRN C=CCNC(=O)c1ccc(N2C(=O)CCC2=O)cc1 ZINC000027767643 359498548 /nfs/dbraw/zinc/49/85/48/359498548.db2.gz JQTUNWSYINUMDS-UHFFFAOYSA-N 0 0 258.277 1.256 40 30 CDEBRN CCN(CC)c1c(N)cc(C#N)n1C[C@@H]1CCCO1 ZINC000225864041 361404558 /nfs/dbraw/zinc/40/45/58/361404558.db2.gz LFOMLCHSWDHZNP-LBPRGKRZSA-N 0 0 262.357 1.967 40 30 CDEBRN C=CCOC(=O)c1ccccc1C(=O)OC[C@H]1CO1 ZINC000001609017 361466843 /nfs/dbraw/zinc/46/68/43/361466843.db2.gz OFILZJAFGRGHDE-SNVBAGLBSA-N 0 0 262.261 1.585 40 30 CDEBRN C=CCn1nnc(NC(=O)COc2ccc(C)cc2)n1 ZINC000010148936 365041594 /nfs/dbraw/zinc/04/15/94/365041594.db2.gz JSXYBWKIWYNBGN-UHFFFAOYSA-N 0 0 273.296 1.185 40 30 CDEBRN CCNC(=O)NCC#CCN1CCc2ccccc2C1 ZINC000075165070 367957800 /nfs/dbraw/zinc/95/78/00/367957800.db2.gz ZTCBPJRWBJNZKD-UHFFFAOYSA-N 0 0 271.364 1.367 40 30 CDEBRN Cc1cc(C(F)(F)F)nc(SCC(=O)NO)n1 ZINC000217596945 375680745 /nfs/dbraw/zinc/68/07/45/375680745.db2.gz RBCGHWPDUWNWSB-UHFFFAOYSA-N 0 0 267.232 1.401 40 30 CDEBRN COc1nnc(NC(=O)N[C@@]2(C)CCCOC2)s1 ZINC000328751762 375943883 /nfs/dbraw/zinc/94/38/83/375943883.db2.gz RDJQCZRWQJCHMZ-JTQLQIEISA-N 0 0 272.330 1.251 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@@]1(C#N)CO ZINC000225650844 256700183 /nfs/dbraw/zinc/70/01/83/256700183.db2.gz FOVKLPXDQKYJKZ-BFHYXJOUSA-N 0 0 279.361 1.398 40 30 CDEBRN Oc1ccc(O)c(/C=N/N=C/c2cc(O)ccc2O)c1 ZINC000001582564 390139761 /nfs/dbraw/zinc/13/97/61/390139761.db2.gz KBYIKRLTZPHCFU-BGPOSVGRSA-N 0 0 272.260 1.962 40 30 CDEBRN C/C(=N/NC(=S)N1CCCCC1)c1cccc[n+]1[O-] ZINC000017138754 390222381 /nfs/dbraw/zinc/22/23/81/390222381.db2.gz GKCMNVUSRYGEMB-KAMYIIQDSA-N 0 0 278.381 1.404 40 30 CDEBRN N#Cc1ccc(I)c(F)c1N ZINC000097441995 390917373 /nfs/dbraw/zinc/91/73/73/390917373.db2.gz PENQXWJWJUWAPM-UHFFFAOYSA-N 0 0 262.025 1.884 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1cccc(Cl)c1 ZINC000242538926 391166670 /nfs/dbraw/zinc/16/66/70/391166670.db2.gz JIEDYNHMGZVSPH-GMTAPVOTSA-N 0 0 255.726 1.990 40 30 CDEBRN COC(=O)[C@H]1C[C@H]1C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 ZINC000096408480 391188348 /nfs/dbraw/zinc/18/83/48/391188348.db2.gz ZPOVTACKNBFZPJ-PUHVVEEASA-N 0 0 264.325 1.384 40 30 CDEBRN COC(=O)[C@H]1C[C@H]1C(=O)N[C@]1(C#N)CCC[C@H](C)C1 ZINC000096408479 391188753 /nfs/dbraw/zinc/18/87/53/391188753.db2.gz ZPOVTACKNBFZPJ-BBGACYKPSA-N 0 0 264.325 1.384 40 30 CDEBRN C=CCNC(=S)Nc1cnc(Br)cn1 ZINC000223919546 130798421 /nfs/dbraw/zinc/79/84/21/130798421.db2.gz NQFMLEUMDBOJDO-UHFFFAOYSA-N 0 0 273.159 1.712 40 30 CDEBRN COC(=O)[C@@]12CCC(=O)C(C)=C1CCC(OC)(OC)C2 ZINC000005080706 170064813 /nfs/dbraw/zinc/06/48/13/170064813.db2.gz KOOPNYCOZQMJIN-CQSZACIVSA-N 0 0 282.336 1.998 40 30 CDEBRN CCCOC(=O)[C@H](S)[C@@H](S)C(=O)OCCC ZINC000005497160 170104825 /nfs/dbraw/zinc/10/48/25/170104825.db2.gz DLHAHKNSMQRENV-HTQZYQBOSA-N 0 0 266.384 1.490 40 30 CDEBRN O=c1[nH]nc(Cc2ccccc2)n1N=Cc1ccccc1O ZINC000005822325 170144053 /nfs/dbraw/zinc/14/40/53/170144053.db2.gz GRPIWYDIKXDVSR-BOPFTXTBSA-N 0 0 294.314 1.750 40 30 CDEBRN C=CCNC(=S)N1CCC(C(=O)OCC)CC1 ZINC000006463391 170202943 /nfs/dbraw/zinc/20/29/43/170202943.db2.gz FYLRPFGXOQMFKR-UHFFFAOYSA-N 0 0 256.371 1.322 40 30 CDEBRN NC(=N[N+](=O)[O-])NN=C(c1ccccc1)c1ccccc1 ZINC000006578475 170215112 /nfs/dbraw/zinc/21/51/12/170215112.db2.gz FSHQKVMMDSDUBP-UHFFFAOYSA-N 0 0 283.291 1.535 40 30 CDEBRN CSc1ncc(/C(C)=N/NC(N)=S)c(C)n1 ZINC000006825226 170247076 /nfs/dbraw/zinc/24/70/76/170247076.db2.gz HLZSLCHWOZHIMS-AWNIVKPZSA-N 0 0 255.372 1.064 40 30 CDEBRN C=CCNS(=O)(=O)c1ccc(OCC)c(OCC)c1 ZINC000008041728 170315884 /nfs/dbraw/zinc/31/58/84/170315884.db2.gz LUSVUSHVPPYUGD-UHFFFAOYSA-N 0 0 285.365 1.948 40 30 CDEBRN O=C(OCC#Cc1ccccc1)[C@H]1CC(=O)N(CC2CC2)C1 ZINC000078442231 177341743 /nfs/dbraw/zinc/34/17/43/177341743.db2.gz TYGQXOSJWIOIDU-INIZCTEOSA-N 0 0 297.354 1.840 40 30 CDEBRN C/C(=N\NC(=S)N1CCC(O)CC1)c1ccccn1 ZINC000017108938 275730671 /nfs/dbraw/zinc/73/06/71/275730671.db2.gz ORJRQSDBFDESGN-XNTDXEJSSA-N 0 0 278.381 1.137 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3[C@](C)(O)C[C@@H](O)[C@@H]12 ZINC000005202229 276877410 /nfs/dbraw/zinc/87/74/10/276877410.db2.gz NKXCPQWCIOWQOE-VZGVWICMSA-N 0 0 264.321 1.182 40 30 CDEBRN C[C@H]1O[C@@H](C)C2=C(C(=O)c3ccccc3C2=O)[C@H]1O ZINC000005664627 280071242 /nfs/dbraw/zinc/07/12/42/280071242.db2.gz HKZOWIWONQIFID-DAROEXNTSA-N 0 0 258.273 1.530 40 30 CDEBRN CCOC(=O)C#CC(C)(C)NC(=O)OC(C)(C)C ZINC000199819134 330381796 /nfs/dbraw/zinc/38/17/96/330381796.db2.gz DWMGGFIETXPWPL-UHFFFAOYSA-N 0 0 255.314 1.856 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2cccc(OCC)c2O)C1=O ZINC000409141846 526405305 /nfs/dbraw/zinc/40/53/05/526405305.db2.gz KJWXXWVZZPACTR-PKNBQFBNSA-N 0 0 288.303 1.870 40 30 CDEBRN C=CCOC[C@]12CCCO[C@@H]1CCN(C(=O)N(C)C)C2 ZINC000096039706 185069387 /nfs/dbraw/zinc/06/93/87/185069387.db2.gz ZVKCFHUTQZIGER-UKRRQHHQSA-N 0 0 282.384 1.742 40 30 CDEBRN CC[S@@](=O)[C@@H]1CCC[C@H](Nc2cnc(C#N)cn2)C1 ZINC000126508108 187245039 /nfs/dbraw/zinc/24/50/39/187245039.db2.gz ROCQOTUZUSRQLD-DJHSXXLPSA-N 0 0 278.381 1.840 40 30 CDEBRN Cc1nn(-c2ccc3c(c2)OCCO3)c(N)c1C#N ZINC000604941611 345459514 /nfs/dbraw/zinc/45/95/14/345459514.db2.gz XVPYHBFNGCCGDS-UHFFFAOYSA-N 0 0 256.265 1.406 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)CO ZINC000218353263 366032288 /nfs/dbraw/zinc/03/22/88/366032288.db2.gz KGUMWQRDFQENCP-XQQFMLRXSA-N 0 0 299.779 1.743 40 30 CDEBRN N#Cc1c(N)c2c(c(N)c1C#N)C(=O)c1ccccc1C2=O ZINC000005072178 283076848 /nfs/dbraw/zinc/07/68/48/283076848.db2.gz QUZJFTXRXJQLBH-UHFFFAOYSA-N 0 0 288.266 1.370 40 30 CDEBRN CC(C)(O)[C@H](O)C=C1C(=O)c2ccccc2C(=O)C1O ZINC000001662296 355945153 /nfs/dbraw/zinc/94/51/53/355945153.db2.gz KVMYISPDUNZUCT-LLVKDONJSA-N 0 0 276.288 1.400 40 30 CDEBRN CC(=O)O[C@](C)(C#N)CC[C@@](C)(C#N)OC(C)=O ZINC000001670394 355946372 /nfs/dbraw/zinc/94/63/72/355946372.db2.gz YEENFPUSCLUKJW-RYUDHWBXSA-N 0 0 252.270 1.457 40 30 CDEBRN C(=N/N1CCN(/N=C\c2ccccn2)CC1)\c1ccccn1 ZINC000013198936 356340550 /nfs/dbraw/zinc/34/05/50/356340550.db2.gz FHRSOGVOUPLDQA-LRVMPXQBSA-N 0 0 294.362 1.462 40 30 CDEBRN Cc1noc(C)c1CNS(=O)(=O)c1ccc(C#N)cc1 ZINC000060066272 356401298 /nfs/dbraw/zinc/40/12/98/356401298.db2.gz DHMYPHGFFVLAIJ-UHFFFAOYSA-N 0 0 291.332 1.642 40 30 CDEBRN COc1ccc(/C=C/C(C)=N/NC(N)=S)cc1OC ZINC000016940771 356449208 /nfs/dbraw/zinc/44/92/08/356449208.db2.gz OFEYIKOYDNFBGI-YUQKSTFXSA-N 0 0 279.365 1.926 40 30 CDEBRN N#C[C@@H](NCC1(O)CCCCC1)[C@@H](O)c1ccccc1 ZINC000031760405 356769184 /nfs/dbraw/zinc/76/91/84/356769184.db2.gz HQIWYIIVNUKTEZ-CABCVRRESA-N 0 0 274.364 1.897 40 30 CDEBRN Cc1nc2nn(C)cc2c(=O)n1/N=C\c1ccccc1 ZINC000017217962 357663068 /nfs/dbraw/zinc/66/30/68/357663068.db2.gz BSJWZIDTGSKZCY-NVNXTCNLSA-N 0 0 267.292 1.321 40 30 CDEBRN C=CCNC(=O)CN(c1ccc(C)c(C)c1)S(C)(=O)=O ZINC000019946654 358225626 /nfs/dbraw/zinc/22/56/26/358225626.db2.gz KHNXEJLNJCPTDE-UHFFFAOYSA-N 0 0 296.392 1.372 40 30 CDEBRN NS(=O)(=O)c1ccc(/N=C\c2ccccc2O)cc1 ZINC000100608006 358832803 /nfs/dbraw/zinc/83/28/03/358832803.db2.gz ZXZQKHBNVGUISZ-DHDCSXOGSA-N 0 0 276.317 1.790 40 30 CDEBRN Cc1nc2c(nc(N)nc2Nc2cccc(C#N)c2)n1C ZINC000057279252 358893964 /nfs/dbraw/zinc/89/39/64/358893964.db2.gz RAHTVZVYAAKMEM-UHFFFAOYSA-N 0 0 279.307 1.869 40 30 CDEBRN N=C(NN=Cc1ccccc1)C(=N)NN=Cc1ccccc1 ZINC000104189812 358949821 /nfs/dbraw/zinc/94/98/21/358949821.db2.gz RUQLXPSGWIJJEC-UHWBUFEVSA-N 0 0 292.346 1.769 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(C)[C@@]12O ZINC000014498881 359043884 /nfs/dbraw/zinc/04/38/84/359043884.db2.gz YHDASZCBNPALIL-VZJVUDMVSA-N 0 0 260.289 1.455 40 30 biogenic,in-vitro CDEBRN CNS(=O)(=O)c1ccc(C)c(NC(=O)C2(C#N)CC2)c1 ZINC000225992346 359638280 /nfs/dbraw/zinc/63/82/80/359638280.db2.gz AHQWMVPOOUKBMF-UHFFFAOYSA-N 0 0 293.348 1.145 40 30 CDEBRN C=CCNC(=O)Cn1ccc(=O)c2ccc(Cl)cc21 ZINC000225732220 360615928 /nfs/dbraw/zinc/61/59/28/360615928.db2.gz RMQBZOKZPPLTQY-UHFFFAOYSA-N 0 0 276.723 1.957 40 30 CDEBRN C=CCNC(=O)Cn1ccc(=O)c2c(C)cc(C)cc21 ZINC000225753391 360616985 /nfs/dbraw/zinc/61/69/85/360616985.db2.gz WCSNQVXWXZJNOQ-UHFFFAOYSA-N 0 0 270.332 1.921 40 30 CDEBRN C#CCN(Cc1ccc(Cl)nc1)[C@H]1CCS(=O)(=O)C1 ZINC000072609585 360697204 /nfs/dbraw/zinc/69/72/04/360697204.db2.gz NSQBTAZZFXNIJI-LBPRGKRZSA-N 0 0 298.795 1.357 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@@]3(C)[C@H](C[C@H]12)C(C)=CC(=O)[C@H]3O ZINC000252506861 367652125 /nfs/dbraw/zinc/65/21/25/367652125.db2.gz XAFJIIZCMNHLRS-WHLPLNIVSA-N 0 0 262.305 1.390 40 30 biogenic,in-vitro CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(OC)cc2)[C@@]1(C#N)C=O ZINC000225635792 375176508 /nfs/dbraw/zinc/17/65/08/375176508.db2.gz IAEBYKKIMNFTHD-HZSPNIEDSA-N 0 0 293.344 1.305 40 30 CDEBRN COC[C@]1(C#N)[C@H](c2ccc(OC)cc2)[C@@H]1S(C)(=O)=O ZINC000218068911 375784958 /nfs/dbraw/zinc/78/49/58/375784958.db2.gz QMQSEHIODDQHAI-HZSPNIEDSA-N 0 0 295.360 1.362 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225665845 256699873 /nfs/dbraw/zinc/69/98/73/256699873.db2.gz DOMIWJIYVUDXMQ-YNEHKIRRSA-N 0 0 252.335 1.575 40 30 CDEBRN COc1cc(O)c(C2=CC(=O)C(OC)=CC2=O)cc1O ZINC000001580589 390139378 /nfs/dbraw/zinc/13/93/78/390139378.db2.gz VUBZGTFJMDIVTG-UHFFFAOYSA-N 0 0 276.244 1.172 40 30 CDEBRN CCc1ccc(/C=C/C(=O)ON2C(=O)CCC2=O)cc1 ZINC000097942949 390514832 /nfs/dbraw/zinc/51/48/32/390514832.db2.gz SJONBQGXAJNVBF-JXMROGBWSA-N 0 0 273.288 1.869 40 30 CDEBRN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@@H]1C ZINC000079006548 390818867 /nfs/dbraw/zinc/81/88/67/390818867.db2.gz KLSVJEDBAVQLED-ZETCQYMHSA-N 0 0 265.309 1.639 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(N)C#N ZINC000242547632 391942120 /nfs/dbraw/zinc/94/21/20/391942120.db2.gz KOILCMMVQXPUNI-IJLUTSLNSA-N 0 0 284.768 1.462 40 30 CDEBRN COC[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009239 130765562 /nfs/dbraw/zinc/76/55/62/130765562.db2.gz CSBSUHXWVGSPTO-AGIUHOORSA-N 0 0 265.334 1.353 40 30 CDEBRN CCOc1ccc(C(=O)Cn2ccsc2=N)cc1 ZINC000001921258 169763275 /nfs/dbraw/zinc/76/32/75/169763275.db2.gz QLLSMYKOELOSNL-UHFFFAOYSA-O 0 0 263.342 1.899 40 30 CDEBRN O=C(c1ccco1)C1=C(O)C(=O)N[C@H]1c1ccc(O)cc1 ZINC000004901741 170038346 /nfs/dbraw/zinc/03/83/46/170038346.db2.gz OPFTUKHRDSJEBN-LBPRGKRZSA-N 0 0 285.255 1.851 40 30 CDEBRN COC(=O)C[C@]1(O)OC(c2ccc(Cl)cc2)=CC1=O ZINC000005526171 170108387 /nfs/dbraw/zinc/10/83/87/170108387.db2.gz DBVZNDQTFOIXRA-ZDUSSCGKSA-N 0 0 282.679 1.532 40 30 CDEBRN C=CCNC(=O)CN(c1ccccc1C)S(C)(=O)=O ZINC000007523999 170288669 /nfs/dbraw/zinc/28/86/69/170288669.db2.gz ZCTSHXUEYFMVKT-UHFFFAOYSA-N 0 0 282.365 1.063 40 30 CDEBRN CC(=NNc1nc(C)cc(=O)[nH]1)c1cccc([N+](=O)[O-])c1 ZINC000007891550 170306289 /nfs/dbraw/zinc/30/62/89/170306289.db2.gz NRMLIEPSPGCTBE-CXUHLZMHSA-N 0 0 287.279 1.823 40 30 CDEBRN CN(/N=C\c1ccc(C(=O)[O-])cc1)C1=[NH+]CCCCN1 ZINC000008665629 170344854 /nfs/dbraw/zinc/34/48/54/170344854.db2.gz KSUUNJAXDKJPSX-YVLHZVERSA-N 0 0 274.324 1.390 40 30 CDEBRN CCOC(=O)ONC(=N)c1cnc2ccccc2n1 ZINC000016682969 170709013 /nfs/dbraw/zinc/70/90/13/170709013.db2.gz GJJDWJCMNCEXAC-UHFFFAOYSA-N 0 0 260.253 1.423 40 30 CDEBRN COC(=O)Cn1cc(C#N)c(=O)c2cc(Cl)ccc21 ZINC000072219822 176342881 /nfs/dbraw/zinc/34/28/81/176342881.db2.gz RDVIBVNFBOFCJN-UHFFFAOYSA-N 0 0 276.679 1.700 40 30 CDEBRN C=CCNC(=O)[C@H]1CCC(=O)N1Cc1ccc(C)o1 ZINC000072241115 176348925 /nfs/dbraw/zinc/34/89/25/176348925.db2.gz RDQZQDZLAMOPFE-GFCCVEGCSA-N 0 0 262.309 1.381 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@@H]1CC[C@@H](C)[C@@]1(O)CCC(=O)[C@]21C ZINC000006488440 277812279 /nfs/dbraw/zinc/81/22/79/277812279.db2.gz GEUJJEYGSRWXPC-QMSFMSKCSA-N 0 0 264.321 1.614 40 30 CDEBRN CO[C@@H]1C(=O)CC[C@@]2(CO2)[C@]1(O)[C@@]1(C)O[C@@H]1CCC(C)C ZINC000005053050 293579586 /nfs/dbraw/zinc/57/95/86/293579586.db2.gz HEUGEMJVVOMBIB-IBEHDNSVSA-N 0 0 298.379 1.458 40 30 CDEBRN C[C@H]1O[C@@]23CCCC[C@@H]2C(C#N)(C#N)[C@]1(C#N)C(=N)O3 ZINC000005822578 300644201 /nfs/dbraw/zinc/64/42/01/300644201.db2.gz ZZCWZTUTWMUMIA-XYHOJCAOSA-N 0 0 270.292 1.843 40 30 CDEBRN O=C1Nc2ccccc2[C@@]1(O)[C@H]1CCCC/C1=N\O ZINC000013409576 304689673 /nfs/dbraw/zinc/68/96/73/304689673.db2.gz OJIYDUKNRZAATI-DEQWBTDASA-N 0 0 260.293 1.847 40 30 CDEBRN COC(=O)C1=C(C)NC(NC#N)=N[C@@H]1c1ccc(C)cc1 ZINC000072467765 327110787 /nfs/dbraw/zinc/11/07/87/327110787.db2.gz PCXXFALJLBAPDH-CYBMUJFWSA-N 0 0 284.319 1.513 40 30 CDEBRN C=CCn1nnnc1SCC(=O)c1ccc(OC)cc1 ZINC000004176439 527392443 /nfs/dbraw/zinc/39/24/43/527392443.db2.gz XTOKNUOBLHSVBO-UHFFFAOYSA-N 0 0 290.348 1.843 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CC/C(C)=C/[C@H](O)[C@@H]12 ZINC000033899711 362053990 /nfs/dbraw/zinc/05/39/90/362053990.db2.gz KNEQPJSDSYNUHP-ZZLSRXNBSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN CC(=O)c1ccc(C(=O)N2CCOC[C@@H]2C#N)cc1 ZINC000081739803 362212716 /nfs/dbraw/zinc/21/27/16/362212716.db2.gz KQCNSJDWHMTQTA-ZDUSSCGKSA-N 0 0 258.277 1.254 40 30 CDEBRN CCOc1ccc([C@@H]2NC(=O)C(O)=C2C(C)=O)cc1 ZINC000004453237 363242951 /nfs/dbraw/zinc/24/29/51/363242951.db2.gz RVNAZHNYNRTUJB-LBPRGKRZSA-N 0 0 261.277 1.657 40 30 CDEBRN O=CN1CCN([C@@H]2CCC=CCC/C2=N\O)CC1 ZINC000016136408 356431312 /nfs/dbraw/zinc/43/13/12/356431312.db2.gz UELRYSZGUNDMQL-JKZGZGMRSA-N 0 0 251.330 1.089 40 30 CDEBRN CC/C(C)=N/NS(=O)(=O)c1ccc(NC(C)=O)cc1 ZINC000016968930 356450529 /nfs/dbraw/zinc/45/05/29/356450529.db2.gz OJNCYSAGADJYOY-NTEUORMPSA-N 0 0 283.353 1.709 40 30 CDEBRN Oc1ccc(/C=N\N=C/c2ccc(O)c(O)c2)cc1O ZINC000017139173 356454593 /nfs/dbraw/zinc/45/45/93/356454593.db2.gz KCTGBISRNNXGFG-DUGOVBPYSA-N 0 0 272.260 1.962 40 30 CDEBRN C=CCNC(=O)CN(c1cccc(C)c1)S(C)(=O)=O ZINC000019946413 358225503 /nfs/dbraw/zinc/22/55/03/358225503.db2.gz JGFZAFXKNDXINT-UHFFFAOYSA-N 0 0 282.365 1.063 40 30 CDEBRN CNC(=S)NN=CC(C)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000104192038 358951206 /nfs/dbraw/zinc/95/12/06/358951206.db2.gz GCFPKZRGFCISLS-MFUUIURDSA-N 0 0 294.340 1.462 40 30 CDEBRN CCSC(=S)N/N=C1\c2ccccc2N(C)C1=O ZINC000104202577 358951514 /nfs/dbraw/zinc/95/15/14/358951514.db2.gz IPMRQGNJMIYYIW-JLHYYAGUSA-N 0 0 279.390 1.995 40 30 CDEBRN CCOC(=O)c1c2nc(N)c(C#N)c(N)c2c2ccccn21 ZINC000257173785 359039757 /nfs/dbraw/zinc/03/97/57/359039757.db2.gz WZJCFEUPPYDUFY-UHFFFAOYSA-N 0 0 295.302 1.700 40 30 CDEBRN C[C@@H](CNC(=O)C1(C#N)CCCCC1)N1CCOC[C@H]1C ZINC000079002036 359905964 /nfs/dbraw/zinc/90/59/64/359905964.db2.gz GPKLJTLVPADMLG-UONOGXRCSA-N 0 0 293.411 1.686 40 30 CDEBRN C=CCOC(=O)c1cc(NC)ccc1N1CC[NH+](C)CC1 ZINC000226278164 360439108 /nfs/dbraw/zinc/43/91/08/360439108.db2.gz JVFGHPZLWDEZCU-UHFFFAOYSA-N 0 0 289.379 1.823 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)[C@]1(C#N)CO ZINC000218338233 361355216 /nfs/dbraw/zinc/35/52/16/361355216.db2.gz FOVKLPXDQKYJKZ-MJBXVCDLSA-N 0 0 279.361 1.398 40 30 CDEBRN COC(=O)CN1C(=O)C(O)=C(C(C)=O)[C@@H]1c1ccccc1 ZINC000000286091 361662336 /nfs/dbraw/zinc/66/23/36/361662336.db2.gz UMDBSSUUUDOLBM-ZDUSSCGKSA-N 0 0 289.287 1.144 40 30 CDEBRN C=CCNC(=O)[C@@H]1[C@@H]2C(=O)Nc3ccccc3C(=O)[C@]12C ZINC000019576216 364077618 /nfs/dbraw/zinc/07/76/18/364077618.db2.gz NWQSVMVTFDEKSY-HWWQOWPSSA-N 0 0 284.315 1.376 40 30 CDEBRN C[C@H]1CNC(=CC(=O)C=Cc2ccccc2)C(=O)N1 ZINC000103879305 364727598 /nfs/dbraw/zinc/72/75/98/364727598.db2.gz YRXGDBVKCXKTDH-QCUGOXEISA-N 0 0 256.305 1.261 40 30 CDEBRN O=S1(=O)CC[C@H](/N=C/C(Cl)(Cl)Cl)C1 ZINC000028615155 375286016 /nfs/dbraw/zinc/28/60/16/375286016.db2.gz IINBBYWPACPIHQ-PKLKZBOMSA-N 0 0 264.561 1.615 40 30 CDEBRN C#Cc1ccc(N2CCN(C(=O)OC(C)(C)C)CC2)nn1 ZINC000217471439 375650586 /nfs/dbraw/zinc/65/05/86/375650586.db2.gz MQESZEBCYFQMDU-UHFFFAOYSA-N 0 0 288.351 1.515 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)CC[C@@H](S(=O)(=O)CC)C1 ZINC000217943882 375765808 /nfs/dbraw/zinc/76/58/08/375765808.db2.gz PFZKIOQZKIKZRB-KOLCDFICSA-N 0 0 259.327 1.047 40 30 CDEBRN O=S1(=O)C(F)(F)C(F)(F)O[C@@]1(F)C(F)(F)F ZINC000100475313 378206551 /nfs/dbraw/zinc/20/65/51/378206551.db2.gz NWYTZAWPUZPSMI-BYPYZUCNSA-N 0 0 280.092 1.803 40 30 CDEBRN C=CCO[C@@H]1CO[C@@]2(C1)CCCN(c1ncccn1)C2 ZINC000096223574 378389418 /nfs/dbraw/zinc/38/94/18/378389418.db2.gz SRYWWYBCPSASPY-DZGCQCFKSA-N 0 0 275.352 1.807 40 30 CDEBRN C=CCNC(=S)Nc1ncc(C(=O)OCC)c(C)n1 ZINC000225195683 130807965 /nfs/dbraw/zinc/80/79/65/130807965.db2.gz VWVJGHRITPFMOL-UHFFFAOYSA-N 0 0 280.353 1.434 40 30 CDEBRN C#CCN(C(=O)[C@H](C)S(=O)(=O)C(C)C)C1CCCCC1 ZINC000079039896 393123523 /nfs/dbraw/zinc/12/35/23/393123523.db2.gz DSRKMIGKUUIVNK-ZDUSSCGKSA-N 0 0 299.436 1.993 40 30 CDEBRN CC1=C[C@]2(C)[C@H]3C=C(C)[C@@H]([C@H]2C(=O)C1=O)[C@@](C)(O)C3=O ZINC000004720712 397722094 /nfs/dbraw/zinc/72/20/94/397722094.db2.gz QAWOQTHJEHUDHC-SQXIKUFJSA-N 0 0 274.316 1.233 40 30 CDEBRN S=C(N/N=C/c1ccccn1)N/N=C/c1ccccn1 ZINC000001728517 296596248 /nfs/dbraw/zinc/59/62/48/296596248.db2.gz AEFUBJQHGKHVCN-CZCYGEDCSA-N 0 0 284.348 1.309 40 30 CDEBRN CCOC(=O)C=C(C)N=NC(CCOC)COC ZINC000005574401 170115428 /nfs/dbraw/zinc/11/54/28/170115428.db2.gz CCYQVKGLWSICAI-MBGGJNPXSA-N 0 0 258.318 1.439 40 30 CDEBRN COc1ccccc1/C=N/n1cnnc1-n1nc(C)cc1C ZINC000005960922 170162669 /nfs/dbraw/zinc/16/26/69/170162669.db2.gz JXYINRAQJMDOSN-RQZCQDPDSA-N 0 0 296.334 1.971 40 30 CDEBRN C=CCNC(=O)Nc1c[nH]c2c(F)cccc2c1=O ZINC000013565895 170563119 /nfs/dbraw/zinc/56/31/19/170563119.db2.gz KKEKXPJBSIGLPE-UHFFFAOYSA-N 0 0 261.256 1.975 40 30 CDEBRN CC(=O)/C(=C\N(C)C)c1nnnn1-c1ccc(C)cc1 ZINC000035189721 172044175 /nfs/dbraw/zinc/04/41/75/172044175.db2.gz IRAHAZUKLCBOJU-UKTHLTGXSA-N 0 0 271.324 1.462 40 30 CDEBRN Brc1ccc(/C=N\n2cncn2)cc1 ZINC000000248294 275369050 /nfs/dbraw/zinc/36/90/50/275369050.db2.gz DGFOBXHNKWDKRC-XGICHPGQSA-N 0 0 251.087 1.923 40 30 CDEBRN [NH3+][C@@H](CCO/C=N/c1ccc([N+](=O)[O-])cc1)C(=O)[O-] ZINC000012358752 295294616 /nfs/dbraw/zinc/29/46/16/295294616.db2.gz OZTBMWVJRQQTJA-JLATVTFTSA-N 0 0 267.241 1.073 40 30 CDEBRN IC#CI ZINC000111195817 303137864 /nfs/dbraw/zinc/13/78/64/303137864.db2.gz XANKMCMFEJCODV-UHFFFAOYSA-N 0 0 277.830 1.775 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)C[C@H](S(=O)(=O)CC)C[C@@H]1C ZINC000096532411 342166145 /nfs/dbraw/zinc/16/61/45/342166145.db2.gz ZYOMNLYOJVXKTB-HOSYDEDBSA-N 0 0 273.354 1.293 40 30 CDEBRN C=CCO/N=C1\CC[C@@H](C(=O)OC)C(=O)[C@H]1C(=O)CCC ZINC000102942566 348664852 /nfs/dbraw/zinc/66/48/52/348664852.db2.gz AJEGLIMKSFLHED-SALKJEMWSA-N 0 0 295.335 1.683 40 30 CDEBRN N#C[C@H](N)C(=O)Nc1ccc(Br)cc1 ZINC000090587031 180009246 /nfs/dbraw/zinc/00/92/46/180009246.db2.gz SUAABKUMYHBBEU-QMMMGPOBSA-N 0 0 254.087 1.238 40 30 CDEBRN CC#CCOC(=O)C1=NN(CC(C)C)C(=O)CC1 ZINC000156414644 351485548 /nfs/dbraw/zinc/48/55/48/351485548.db2.gz FAEPCWWFNVMYDS-UHFFFAOYSA-N 0 0 250.298 1.187 40 30 CDEBRN N#CCC(=O)N1NC2=C(CCCC2)[C@@]1(O)C(F)(F)F ZINC000005008191 363271965 /nfs/dbraw/zinc/27/19/65/363271965.db2.gz WBVQGOPHIMCBSN-GMSGAONNSA-N 0 0 275.230 1.539 40 30 CDEBRN O=C1[C@H]2[C@@H]3C=C[C@@H](O3)[C@H]2C(=O)N1N=C1CCCCC1 ZINC000017919912 356465009 /nfs/dbraw/zinc/46/50/09/356465009.db2.gz JCNDJRBSMNGKTD-BKUVIOGVSA-N 0 0 260.293 1.245 40 30 CDEBRN CCOc1ccc(/C=N\NC(N)=S)cc1OCC ZINC000033347093 356800031 /nfs/dbraw/zinc/80/00/31/356800031.db2.gz OUXQTWIJHVCNKL-ZSOIEALJSA-N 0 0 267.354 1.651 40 30 CDEBRN C[C@@H](OC[C@@H]1CO1)c1ccc(S(C)(=O)=O)cc1 ZINC000095096344 366438744 /nfs/dbraw/zinc/43/87/44/366438744.db2.gz LJATZALOQOIUPK-MWLCHTKSSA-N 0 0 256.323 1.567 40 30 CDEBRN CCOC(=O)[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218007802 360955661 /nfs/dbraw/zinc/95/56/61/360955661.db2.gz CMFZPBWFDROWEW-DYEKYZERSA-N 0 0 293.344 1.270 40 30 CDEBRN CC1N=NC(=S)N1N=Cc1ccc([N+](=O)[O-])o1 ZINC000008227668 361558634 /nfs/dbraw/zinc/55/86/34/361558634.db2.gz OFLDZCDYRPCZMV-RUDMXATFSA-N 0 0 253.243 1.259 40 30 CDEBRN CCN1C(=O)C(=Cc2ccccc2OCC#N)NC1=S ZINC000409006423 363821380 /nfs/dbraw/zinc/82/13/80/363821380.db2.gz JLBUPOMTBGMABK-LUAWRHEFSA-N 0 0 287.344 1.666 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2ccc(C)cc2)C1(C#N)C#N ZINC000218316127 365462449 /nfs/dbraw/zinc/46/24/49/365462449.db2.gz FGRCBSZIXJWATR-QWHCGFSZSA-N 0 0 274.345 1.929 40 30 CDEBRN C#CCN(CC(=O)N1CCCC1)Cc1cccc(C)n1 ZINC000076144219 367003969 /nfs/dbraw/zinc/00/39/69/367003969.db2.gz AGNKZZYMFWKYEA-UHFFFAOYSA-N 0 0 271.364 1.448 40 30 CDEBRN CCNC(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 ZINC000017009471 367006898 /nfs/dbraw/zinc/00/68/98/367006898.db2.gz LCQGRYXOQDBAOL-UHFFFAOYSA-N 0 0 285.311 1.292 40 30 CDEBRN CCOC[C@@]1(C#N)[C@@H](c2ccc(F)cc2)[C@@H]1S(C)(=O)=O ZINC000218407510 367589440 /nfs/dbraw/zinc/58/94/40/367589440.db2.gz GRZGBTZSNHDTCU-IHRRRGAJSA-N 0 0 297.351 1.883 40 30 CDEBRN N#Cc1cccc(C(=O)NC[C@@H](O)c2ccoc2)c1 ZINC000075171556 367972408 /nfs/dbraw/zinc/97/24/08/367972408.db2.gz CFVXFRAHJIFNPP-CYBMUJFWSA-N 0 0 256.261 1.615 40 30 CDEBRN O=C(Cn1cc(C=NO)c2ccccc21)N1CCOCC1 ZINC000253483606 370224929 /nfs/dbraw/zinc/22/49/29/370224929.db2.gz SHQSYDVCBLXARK-UHFFFAOYSA-N 0 0 287.319 1.308 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2ccc(Cl)cc2)[C@H]1C#N ZINC000218465705 372829194 /nfs/dbraw/zinc/82/91/94/372829194.db2.gz JXIIPOOIDZFKMM-OUAUKWLOSA-N 0 0 255.726 1.990 40 30 CDEBRN C#CCN(C)S(=O)(=O)Cc1ccc(Cl)cc1C#N ZINC000225460467 374439575 /nfs/dbraw/zinc/43/95/75/374439575.db2.gz RTECHAQYXHTBRJ-UHFFFAOYSA-N 0 0 282.752 1.606 40 30 CDEBRN CCOCCn1c(C#N)cc(N)c1O[C@@H](C)COC ZINC000225877822 375224081 /nfs/dbraw/zinc/22/40/81/375224081.db2.gz QFJGGSWERCEFKC-JTQLQIEISA-N 0 0 267.329 1.392 40 30 CDEBRN CN(CCC#N)c1ccc(/C=N/NC(N)=S)cc1 ZINC000003263496 375610382 /nfs/dbraw/zinc/61/03/82/375610382.db2.gz JCGJYSYMVNVSFF-OQLLNIDSSA-N 0 0 261.354 1.204 40 30 CDEBRN Cc1cc(=O)c(C(=O)Nc2nncs2)cn1C1CC1 ZINC000328795487 375973901 /nfs/dbraw/zinc/97/39/01/375973901.db2.gz UCSJBFCUFPVMQM-UHFFFAOYSA-N 0 0 276.321 1.979 40 30 CDEBRN CC(C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1C(C)C ZINC000035464311 390174744 /nfs/dbraw/zinc/17/47/44/390174744.db2.gz LBZXZXIGWNHGTB-OSAQELSMSA-N 0 0 284.352 1.079 40 30 biogenic,in-vitro CDEBRN CC[C@H](C)CC(=O)O[C@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C ZINC000035457724 390175010 /nfs/dbraw/zinc/17/50/10/390175010.db2.gz BUOADWXGPJXKRM-UOJODKQESA-N 0 0 298.379 1.469 40 30 biogenic,in-vitro CDEBRN CCCCNc1nnc([C@H](C#N)NC(C)=O)s1 ZINC000072238757 390246911 /nfs/dbraw/zinc/24/69/11/390246911.db2.gz FZCZPFWGHCYQJS-QMMMGPOBSA-N 0 0 253.331 1.451 40 30 CDEBRN C=CCN1CC[C@@]2(CCCN(C(=O)c3ccc[nH]3)C2)C1=O ZINC000096224151 390984630 /nfs/dbraw/zinc/98/46/30/390984630.db2.gz KAYPJJUXODXZQO-MRXNPFEDSA-N 0 0 287.363 1.655 40 30 CDEBRN N#C[C@]1(N)[C@@H](c2ccccc2)[C@H]1S(=O)(=O)c1ccccc1 ZINC000242547627 391942355 /nfs/dbraw/zinc/94/23/55/391942355.db2.gz KOBXVIGDKABEQS-XHSDSOJGSA-N 0 0 298.367 1.847 40 30 CDEBRN CCOC(=O)[C@]1(C#N)C[C@@H]1S(=O)(=O)c1ccccc1 ZINC000217973848 130764404 /nfs/dbraw/zinc/76/44/04/130764404.db2.gz UDLJNBRUSOUZER-AAEUAGOBSA-N 0 0 279.317 1.306 40 30 CDEBRN N#Cc1nccnc1O[C@@H]1CCN(C(=O)c2ccco2)C1 ZINC000225799624 130816029 /nfs/dbraw/zinc/81/60/29/130816029.db2.gz JJNYKRWHIDVJCO-SNVBAGLBSA-N 0 0 284.275 1.235 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@@H]1OCCN2C(=O)[C@H]1CCCO1 ZINC000253372850 131142393 /nfs/dbraw/zinc/14/23/93/131142393.db2.gz GYTRXQOGFDTBMO-GBJTYRQASA-N 0 0 295.379 1.374 40 30 CDEBRN CCOC[C@]1(C#N)[C@@H](c2ccc(F)cc2)[C@H]1S(C)(=O)=O ZINC000242495902 393185155 /nfs/dbraw/zinc/18/51/55/393185155.db2.gz GRZGBTZSNHDTCU-BFHYXJOUSA-N 0 0 297.351 1.883 40 30 CDEBRN C=CCCNC(=S)NC(=O)c1ccc(OC)c(OC)c1 ZINC000005670835 170125942 /nfs/dbraw/zinc/12/59/42/170125942.db2.gz VNDVHMUKHMLVNW-UHFFFAOYSA-N 0 0 294.376 1.884 40 30 CDEBRN CCOc1ccc(/C=N/NC(N)=S)cc1OC ZINC000006079369 170174516 /nfs/dbraw/zinc/17/45/16/170174516.db2.gz FYMXZRNFKOXQDA-NTUHNPAUSA-N 0 0 253.327 1.261 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(OCC(C)C)cc1 ZINC000009232187 170368002 /nfs/dbraw/zinc/36/80/02/170368002.db2.gz VZROAEIXDVLTLF-UHFFFAOYSA-N 0 0 276.336 1.962 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC[C@](C)(O)[C@H]3C[C@@H]12 ZINC000013321119 170543850 /nfs/dbraw/zinc/54/38/50/170543850.db2.gz PHYFACKULSRHQU-CJIRXYIGSA-N 0 0 266.337 1.406 40 30 CDEBRN C#Cc1cccc(NC(=O)c2cccnc2-n2cncn2)c1 ZINC000039551990 174170339 /nfs/dbraw/zinc/17/03/39/174170339.db2.gz BCOSZBBYRUMIDC-UHFFFAOYSA-N 0 0 289.298 1.896 40 30 CDEBRN C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@H]1c1cccc(F)c1 ZINC000072241799 277871990 /nfs/dbraw/zinc/87/19/90/277871990.db2.gz CURCLMBIDLDPQR-KBPBESRZSA-N 0 0 292.310 1.026 40 30 CDEBRN CSc1nn2c(nc(SC)c(C#N)c2N)c1C#N ZINC000034246966 278180845 /nfs/dbraw/zinc/18/08/45/278180845.db2.gz KEWITGDFDJILHQ-UHFFFAOYSA-N 0 0 276.350 1.499 40 30 CDEBRN O=C1CS/C(=N/N=c2[nH]c3ccccc3s2)N1 ZINC000005605068 280268046 /nfs/dbraw/zinc/26/80/46/280268046.db2.gz FUDCAWXQRVDNMT-UHFFFAOYSA-N 0 0 264.335 1.264 40 30 CDEBRN CCNC(=S)N/N=C/c1ccc(OC)c(C)c1 ZINC000006891531 482652158 /nfs/dbraw/zinc/65/21/58/482652158.db2.gz SLNYNRJSHRVKLX-RIYZIHGNSA-N 0 0 251.355 1.822 40 30 CDEBRN Cn1nnnc1N=NC(Br)c1ccccc1 ZINC000006494460 527657987 /nfs/dbraw/zinc/65/79/87/527657987.db2.gz ALJANRAUTABDTJ-FLIBITNWSA-N 0 0 281.117 1.379 40 30 CDEBRN O=C(C/N=C\c1ccccc1O)NCc1ccccn1 ZINC000016942170 230371669 /nfs/dbraw/zinc/37/16/69/230371669.db2.gz QPPYIRLDYYULOT-SXGWCWSVSA-N 0 0 269.304 1.523 40 30 CDEBRN Cc1ccc(S(=O)(=O)OCCn2cccn2)cc1 ZINC000142061356 342447793 /nfs/dbraw/zinc/44/77/93/342447793.db2.gz KCBMHZQBNMEVNN-UHFFFAOYSA-N 0 0 266.322 1.597 40 30 CDEBRN COc1ccc([C@@H](C#N)c2cncc3nncn32)cc1OC ZINC000001099612 362404469 /nfs/dbraw/zinc/40/44/69/362404469.db2.gz PTFHEQCYYDFJSI-LLVKDONJSA-N 0 0 295.302 1.797 40 30 CDEBRN O=c1[nH]cnc2nc(NN=Cc3ccccc3)[nH]c21 ZINC000016478568 348736006 /nfs/dbraw/zinc/73/60/06/348736006.db2.gz WXNJIGJPNVLXNG-UHFFFAOYSA-N 0 0 254.253 1.092 40 30 CDEBRN O=C(ON1C(=O)[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1=O)c1ccccc1 ZINC000104748586 186020118 /nfs/dbraw/zinc/02/01/18/186020118.db2.gz JSEFVUUIOGJXRK-MPZDIEGVSA-N 0 0 285.299 1.790 40 30 CDEBRN CC(=O)O[C@@](C)(C#N)CC[C@](C)(C#N)OC(C)=O ZINC000001670397 355946361 /nfs/dbraw/zinc/94/63/61/355946361.db2.gz YEENFPUSCLUKJW-VXGBXAGGSA-N 0 0 252.270 1.457 40 30 CDEBRN CCOc1ccc(C(C#N)=C(O)C(=O)OC)cc1OCC ZINC000012357228 356294924 /nfs/dbraw/zinc/29/49/24/356294924.db2.gz AROUHNMTUIUODM-NSHDSACASA-N 0 0 291.303 1.833 40 30 CDEBRN COc1ccccc1C=NN1C(=O)CSC1=S ZINC000016922692 356449572 /nfs/dbraw/zinc/44/95/72/356449572.db2.gz OSWCCGLOPVEGPF-SDQBBNPISA-N 0 0 266.347 1.889 40 30 CDEBRN Cc1cc(=O)[n-]c(NC(=[NH2+])N2C[C@H](C)C[C@H](C)C2)n1 ZINC000020344134 356537433 /nfs/dbraw/zinc/53/74/33/356537433.db2.gz GNZMVRUSFAZOCX-DTORHVGOSA-N 0 0 263.345 1.002 40 30 CDEBRN CCCCNC(=S)N/C=C1\C(=O)C=C(C)OC1=O ZINC000104305428 358955637 /nfs/dbraw/zinc/95/56/37/358955637.db2.gz ZAWWLEKAMKTXBX-VQHVLOKHSA-N 0 0 268.338 1.164 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc(OC)c(O)c2)C1=O ZINC000409148024 363928694 /nfs/dbraw/zinc/92/86/94/363928694.db2.gz OFHOQSVLCHRRIQ-JXMROGBWSA-N 0 0 274.276 1.480 40 30 CDEBRN CC(C)OC(=O)COc1ccc(/C=N/n2cnnc2)cc1 ZINC000409187188 363953242 /nfs/dbraw/zinc/95/32/42/363953242.db2.gz NDTPEVZZORAEFO-REZTVBANSA-N 0 0 288.307 1.491 40 30 CDEBRN O=[N+]([O-])c1ccc(N2CCCC2)c(/C=N\n2cnnc2)c1 ZINC000104258113 364805217 /nfs/dbraw/zinc/80/52/17/364805217.db2.gz VYPGGVQFQKCFGX-PXNMLYILSA-N 0 0 286.295 1.669 40 30 CDEBRN C=CCSc1n[n+]2c(C)nc3ccccc3c2c(=O)[n-]1 ZINC000588227635 364860278 /nfs/dbraw/zinc/86/02/78/364860278.db2.gz BVQOZJNMAWYQRK-UHFFFAOYSA-O 0 0 285.352 1.643 40 30 CDEBRN CCN(CC)S(=O)(=O)c1ccc(N)c(C#N)c1 ZINC000223704614 370061859 /nfs/dbraw/zinc/06/18/59/370061859.db2.gz BZVJZESHJPTRQY-UHFFFAOYSA-N 0 0 253.327 1.171 40 30 CDEBRN CC[C@H](C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@H](O)[C@H]1C(C)C ZINC000253388223 373681607 /nfs/dbraw/zinc/68/16/07/373681607.db2.gz BUOADWXGPJXKRM-JPYFCXBMSA-N 0 0 298.379 1.469 40 30 biogenic,in-vitro CDEBRN C=CCN(Cc1ccccc1)[C@@H]1CCS(=O)(=O)C1 ZINC000072970236 374072110 /nfs/dbraw/zinc/07/21/10/374072110.db2.gz NZWNYHNIFHIDMY-CQSZACIVSA-N 0 0 265.378 1.862 40 30 CDEBRN COc1nnc(NC(=O)N[C@]2(C)CCCOC2)s1 ZINC000328751763 375944655 /nfs/dbraw/zinc/94/46/55/375944655.db2.gz RDJQCZRWQJCHMZ-SNVBAGLBSA-N 0 0 272.330 1.251 40 30 CDEBRN O=C(COc1ccc(/C=N/O)cc1)N1CCCCC1 ZINC000003625835 378140420 /nfs/dbraw/zinc/14/04/20/378140420.db2.gz CWXNHCOGPFCIKM-XNTDXEJSSA-N 0 0 262.309 1.886 40 30 CDEBRN COC1=CC(=O)O[C@](/C=C\c2ccccc2)(OC)C1=O ZINC000008655466 284755164 /nfs/dbraw/zinc/75/51/64/284755164.db2.gz DNQQKENQQURSCZ-CDNLZTBQSA-N 0 0 274.272 1.699 40 30 CDEBRN CCCCCCCOS(=O)(=O)[C@@H]1CCS(=O)(=O)C1 ZINC000100839099 390410424 /nfs/dbraw/zinc/41/04/24/390410424.db2.gz LICWAQAOGCTQGE-LLVKDONJSA-N 0 0 298.426 1.490 40 30 CDEBRN CCS(=O)(=O)[C@@H](C)/C(=N/[O-])c1cccc([N+](=O)[O-])c1 ZINC000096524523 390538388 /nfs/dbraw/zinc/53/83/88/390538388.db2.gz IDRYMFKXFDLSHK-WYNUBKAASA-N 0 0 286.309 1.596 40 30 CDEBRN C=CCNC(=O)c1ccc(OCC(=O)C2CC2)cc1 ZINC000049027468 391478581 /nfs/dbraw/zinc/47/85/81/391478581.db2.gz LBNQLIUGFITJNH-UHFFFAOYSA-N 0 0 259.305 1.960 40 30 CDEBRN C=CCn1ncc(S(C)(=O)=O)c1Br ZINC000218305903 130768091 /nfs/dbraw/zinc/76/80/91/130768091.db2.gz KZUDOURQODATJQ-UHFFFAOYSA-N 0 0 265.132 1.235 40 30 CDEBRN CCOC(=O)c1sc2ncn(CC#N)c(=O)c2c1C ZINC000001965322 169764838 /nfs/dbraw/zinc/76/48/38/169764838.db2.gz FQYPDQDVRFIROT-UHFFFAOYSA-N 0 0 277.305 1.467 40 30 CDEBRN CS/C(=N/C#N)SCN1C(=O)C2=C(CC=CC2)C1=O ZINC000004290351 169953627 /nfs/dbraw/zinc/95/36/27/169953627.db2.gz IRFZAROOUYRIOM-OWBHPGMISA-N 0 0 293.373 1.893 40 30 CDEBRN CC(N=Nc1nc(N)ncc1[N+](=O)[O-])c1cccs1 ZINC000005447430 170100045 /nfs/dbraw/zinc/10/00/45/170100045.db2.gz ZFBFDFPUOQSPTQ-MKMNVTDBSA-N 0 0 278.297 1.865 40 30 CDEBRN COc1cc(C=C2SC(=O)NC2=O)ccc1OCC#N ZINC000005512755 170106284 /nfs/dbraw/zinc/10/62/84/170106284.db2.gz QEQGNYSZCOVZBU-YRNVUSSQSA-N 0 0 290.300 1.921 40 30 CDEBRN CN(CCC#N)c1ccc(/C=N/n2cnnc2)cc1 ZINC000005611299 170119580 /nfs/dbraw/zinc/11/95/80/170119580.db2.gz IHSFDIBHWYADTR-RQZCQDPDSA-N 0 0 254.297 1.510 40 30 CDEBRN COC(=O)N=C(NC(=O)OC)c1ccccc1[N+](=O)[O-] ZINC000005719896 170132616 /nfs/dbraw/zinc/13/26/16/170132616.db2.gz JEFRJRDRXSCEHJ-UHFFFAOYSA-N 0 0 281.224 1.464 40 30 CDEBRN C[C@H]1CCC2(OCCO2)[C@]2(C)C[C@@H](O)C(=O)C=C12 ZINC000006481013 170204180 /nfs/dbraw/zinc/20/41/80/170204180.db2.gz DWUNNTIVEWUSSB-ZWKOPEQDSA-N 0 0 252.310 1.426 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C2\CCCOC2)cc1 ZINC000006487361 170205468 /nfs/dbraw/zinc/20/54/68/170205468.db2.gz MXIWQUZCROYPLE-ACCUITESSA-N 0 0 268.338 1.440 40 30 CDEBRN C/C(=N\NC(=S)NC[C@@H]1CCCO1)c1cccnc1 ZINC000008285762 170329001 /nfs/dbraw/zinc/32/90/01/170329001.db2.gz SXVOQJLARMPWQN-SEJMYLSOSA-N 0 0 278.381 1.449 40 30 CDEBRN C=CCn1nc(C)c(CCC(=O)NC[C@@H]2CCCO2)c1C ZINC000072242977 176349740 /nfs/dbraw/zinc/34/97/40/176349740.db2.gz JKHVVUPUUSDQRU-AWEZNQCLSA-N 0 0 291.395 1.914 40 30 CDEBRN N#C[C@H]1CCCC[C@@H]1OC(=O)CCN1CCCC1=O ZINC000078612094 177359998 /nfs/dbraw/zinc/35/99/98/177359998.db2.gz UUUQMXRSPYBXME-NEPJUHHUSA-N 0 0 264.325 1.624 40 30 CDEBRN COC[C@](C)(C#N)NC(=O)[C@H]1CCc2ccccc21 ZINC000330481289 263948265 /nfs/dbraw/zinc/94/82/65/263948265.db2.gz PGTAUCVYNUTQOW-ZFWWWQNUSA-N 0 0 258.321 1.761 40 30 CDEBRN C/C=C/C(=O)Nc1c(C#N)cnn1-c1nc(C)cc(C)n1 ZINC000010338903 275402747 /nfs/dbraw/zinc/40/27/47/275402747.db2.gz VCAQVFXPWXJAPS-SNAWJCMRSA-N 0 0 282.307 1.665 40 30 CDEBRN C=CCO[C@@H]1CN(c2ccc(C)nn2)[C@@H]2CCCO[C@H]12 ZINC000096042359 276905958 /nfs/dbraw/zinc/90/59/58/276905958.db2.gz MWINECIGQUHUDF-NFAWXSAZSA-N 0 0 275.352 1.724 40 30 CDEBRN CC(C)N(C(=O)Cn1cc(C#N)ccc1=O)C(C)C ZINC000331242538 279291963 /nfs/dbraw/zinc/29/19/63/279291963.db2.gz OECCWHLGIADPAV-UHFFFAOYSA-N 0 0 261.325 1.365 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(Cl)c2)[C@]1(C#N)C=O ZINC000218462779 333132390 /nfs/dbraw/zinc/13/23/90/333132390.db2.gz IMLPHWDQHQIESY-UPJWGTAASA-N 0 0 297.763 1.949 40 30 CDEBRN COCCN1C(=O)C(=O)C(=C(C)N)[C@@H]1c1ccccc1 ZINC000105524260 1160607998 /nfs/dbraw/zinc/60/79/98/1160607998.db2.gz JWVDGEHKLZDBKQ-UKVQZPPCSA-N 0 0 274.320 1.018 40 30 CDEBRN C[C@@H](CO)CCNc1ncnc2c1ncn2CCC#N ZINC000001856394 534104524 /nfs/dbraw/zinc/10/45/24/534104524.db2.gz XLDWNCKIKPQUTR-SNVBAGLBSA-N 0 0 274.328 1.170 40 30 CDEBRN C[C@@H](c1ncn(CCC#N)n1)N1C(=O)c2ccccc2C1=O ZINC000095532238 185004661 /nfs/dbraw/zinc/00/46/61/185004661.db2.gz YLGQZJSWIGMKRV-JTQLQIEISA-N 0 0 295.302 1.549 40 30 CDEBRN Cc1cnc(N=NCc2c(CO)cnc(C)c2O)s1 ZINC000005567126 341998096 /nfs/dbraw/zinc/99/80/96/341998096.db2.gz SEPXEWXFVXPIJQ-WCSRMQSCSA-N 0 0 278.337 1.799 40 30 CDEBRN C=CCN1CCN(C(=O)COC)Cc2cccnc21 ZINC000096060963 185082997 /nfs/dbraw/zinc/08/29/97/185082997.db2.gz RUYQVVHQPJTADR-UHFFFAOYSA-N 0 0 261.325 1.063 40 30 CDEBRN C#CCN(Cc1cccc(C)n1)Cc1cc(=O)c(O)co1 ZINC000076144076 362103860 /nfs/dbraw/zinc/10/38/60/362103860.db2.gz UMDHMCDGDMBJJU-UHFFFAOYSA-N 0 0 284.315 1.684 40 30 CDEBRN C=CCNC(=O)C1(Cc2ccccn2)CCOCC1 ZINC000019701297 348736364 /nfs/dbraw/zinc/73/63/64/348736364.db2.gz WCGQRINCINYKOX-UHFFFAOYSA-N 0 0 260.337 1.723 40 30 CDEBRN Cc1ccc(S(=O)(=O)O/C=C2/CCOC2=O)cc1 ZINC000001609145 355941975 /nfs/dbraw/zinc/94/19/75/355941975.db2.gz JIKRVELHQCDOSV-NTMALXAHSA-N 0 0 268.290 1.531 40 30 CDEBRN CC(C)[C@@](C)(/N=C/c1ccc([N+](=O)[O-])cc1)C(N)=O ZINC000004293398 356026457 /nfs/dbraw/zinc/02/64/57/356026457.db2.gz KABDQSUXZJMYPZ-MGMWDDNKSA-N 0 0 263.297 1.914 40 30 CDEBRN CC(=O)C1=C(C)N(N)C(=O)N[C@H]1c1ccc(N(C)C)cc1 ZINC000408731868 356136173 /nfs/dbraw/zinc/13/61/73/356136173.db2.gz QFSRALVCKXBXGS-AWEZNQCLSA-N 0 0 288.351 1.556 40 30 CDEBRN CSC(=S)N/N=C(\C)c1c[n+]([O-])c2ccccc2n1 ZINC000016137164 356431468 /nfs/dbraw/zinc/43/14/68/356431468.db2.gz BSCQIQXKAGMWSY-RIYZIHGNSA-N 0 0 292.389 1.830 40 30 CDEBRN CC(=CC(=O)Nc1cccc([N+](=O)[O-])c1)NNC(N)=S ZINC000016957737 356449591 /nfs/dbraw/zinc/44/95/91/356449591.db2.gz NDXYKGSNOJSODA-VGOFMYFVSA-N 0 0 295.324 1.133 40 30 CDEBRN NC(N)=NC(=O)Nc1ccc(Br)cc1 ZINC000031555274 356766705 /nfs/dbraw/zinc/76/67/05/356766705.db2.gz QCBWECQVKQOOTN-UHFFFAOYSA-N 0 0 257.091 1.254 40 30 CDEBRN CN(C)[C@@H]1C=C(c2ccccc2)OS(=O)(=O)C1 ZINC000031768681 356769282 /nfs/dbraw/zinc/76/92/82/356769282.db2.gz NBTQMOIUYUHZKF-LLVKDONJSA-N 0 0 253.323 1.318 40 30 CDEBRN COc1ccc(COc2nn(C)c(N)c2C#N)cc1 ZINC000225829608 359127546 /nfs/dbraw/zinc/12/75/46/359127546.db2.gz AXKIWAATPGIKFV-UHFFFAOYSA-N 0 0 258.281 1.462 40 30 CDEBRN N#C[C@@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217997248 367259784 /nfs/dbraw/zinc/25/97/84/367259784.db2.gz OXNLFGWCJKMBDZ-ZJUUUORDSA-N 0 0 256.714 1.107 40 30 CDEBRN COC(=O)[C@@H]1C[C@H]1C(=O)N[C@@]1(C#N)CCC[C@@H](C)C1 ZINC000195530398 284187946 /nfs/dbraw/zinc/18/79/46/284187946.db2.gz ZPOVTACKNBFZPJ-BIAAXOCRSA-N 0 0 264.325 1.384 40 30 CDEBRN CCN(c1ccc(N)cc1C#N)S(=O)(=O)CC ZINC000223701955 370071682 /nfs/dbraw/zinc/07/16/82/370071682.db2.gz YBPJPVFUEUWGBK-UHFFFAOYSA-N 0 0 253.327 1.316 40 30 CDEBRN Cc1nnc(N=NCc2cc(Cl)ccc2F)n1N ZINC000003909418 373302287 /nfs/dbraw/zinc/30/22/87/373302287.db2.gz WZUBHHZUACIBDD-LHHJGKSTSA-N 0 0 268.683 1.539 40 30 CDEBRN N#CCCCn1c2ccccc2nc1-c1nonc1N ZINC000003899704 375809892 /nfs/dbraw/zinc/80/98/92/375809892.db2.gz PQJCCZPMTJZYDF-UHFFFAOYSA-N 0 0 268.280 1.972 40 30 CDEBRN N#Cc1ccc(OCC(=O)NCC(F)(F)F)c(F)c1 ZINC000134320617 375956725 /nfs/dbraw/zinc/95/67/25/375956725.db2.gz ZVVJDCISULCNEY-UHFFFAOYSA-N 0 0 276.189 1.755 40 30 CDEBRN CC(C)(C)C(=O)Nc1nnc(SCC(=O)NO)s1 ZINC000004270220 375947885 /nfs/dbraw/zinc/94/78/85/375947885.db2.gz GWCIFEVGZLQCAK-UHFFFAOYSA-N 0 0 290.370 1.120 40 30 CDEBRN C[C@@]1(/N=C/Cc2ccccc2)CCS(=O)(=O)C1 ZINC000028615200 377544408 /nfs/dbraw/zinc/54/44/08/377544408.db2.gz VRKBGVSKGWDEJR-OZYJXZHSSA-N 0 0 251.351 1.877 40 30 CDEBRN C=CCOC(=O)N[C@@H](CCC(=O)OCC)C(=O)OCC ZINC000004416805 169967156 /nfs/dbraw/zinc/96/71/56/169967156.db2.gz FUGIZZRJQRSOEV-JTQLQIEISA-N 0 0 287.312 1.174 40 30 CDEBRN CC(=O)Nc1ccc(S(=O)(=O)N/N=C\CC(C)C)cc1 ZINC000004683671 169997800 /nfs/dbraw/zinc/99/78/00/169997800.db2.gz CUEJSJCPGPOKHN-ZROIWOOFSA-N 0 0 297.380 1.955 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CCO)[C@H]1c1ccccc1Cl ZINC000004854507 170031005 /nfs/dbraw/zinc/03/10/05/170031005.db2.gz ATEUYKDMUZENAC-LBPRGKRZSA-N 0 0 295.722 1.617 40 30 CDEBRN C=CCNC(=S)NNC(=S)Nc1ccccc1C ZINC000007520934 170287953 /nfs/dbraw/zinc/28/79/53/170287953.db2.gz CYIHUNOOGBJVDP-UHFFFAOYSA-N 0 0 280.422 1.847 40 30 CDEBRN C/C(=N\OCC(=O)O[C@H](C)C#N)c1ccc2c(c1)OCO2 ZINC000007631880 170294649 /nfs/dbraw/zinc/29/46/49/170294649.db2.gz MYAZBFAHXTWBNH-PQDUMBNFSA-N 0 0 290.275 1.611 40 30 CDEBRN COCC(=O)NCCNc1nc2c(C)cccc2cc1C#N ZINC000035312831 172122783 /nfs/dbraw/zinc/12/27/83/172122783.db2.gz MMTZJUYNUVOAFU-UHFFFAOYSA-N 0 0 298.346 1.589 40 30 CDEBRN CC1=CC(=O)[C@H]2C(C)(C)C[C@@H](O)C[C@]2(C)[C@]1(O)CO ZINC000035454927 172206757 /nfs/dbraw/zinc/20/67/57/172206757.db2.gz MMMVWBXLRFTTSV-WCUVEOEZSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN C/C(=N/NC(N)=S)c1ccc(OC(F)F)cc1 ZINC000038205702 260129036 /nfs/dbraw/zinc/12/90/36/260129036.db2.gz CBAOFFAMLRFUBT-NSIKDUERSA-N 0 0 259.281 1.845 40 30 CDEBRN Brc1cc2c(cc1/C=N/n1cncn1)OCO2 ZINC000006828406 275368239 /nfs/dbraw/zinc/36/82/39/275368239.db2.gz ACQMHAJSZDSEFH-QLKAYGNNSA-N 0 0 295.096 1.652 40 30 CDEBRN CC1=C(c2ccc(NN=C(C#N)C#N)cc2)NNC(=O)C1 ZINC000013828175 276177559 /nfs/dbraw/zinc/17/75/59/276177559.db2.gz SCRSURWTCRGXGL-UHFFFAOYSA-N 0 0 280.291 1.257 40 30 CDEBRN C=C(C)O[C@H]1[C@@H](OC(C)=O)C=CO[C@H]1CC(C)=O ZINC000005239359 277788513 /nfs/dbraw/zinc/78/85/13/277788513.db2.gz DNBRIGCAUIWQDG-AVGNSLFASA-N 0 0 254.282 1.729 40 30 CDEBRN CCCCCC1(CCS)C(=O)NC(=O)NC1=O ZINC000004775663 278669592 /nfs/dbraw/zinc/66/95/92/278669592.db2.gz WAGOSHCFWZEAQZ-UHFFFAOYSA-N 0 0 258.343 1.239 40 30 CDEBRN O=C1[C@@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1)[C@@H]1C=C[C@H]2CC1 ZINC000013483098 280319879 /nfs/dbraw/zinc/31/98/79/280319879.db2.gz KCHASPZDZJEKBW-MQKOUEBOSA-N 0 0 296.326 1.923 40 30 CDEBRN C=CCNC(=O)CN1c2ccccc2CCCC1=O ZINC000227168764 534856478 /nfs/dbraw/zinc/85/64/78/534856478.db2.gz DYFMKAQMFWDHNY-UHFFFAOYSA-N 0 0 258.321 1.658 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@H](O)CCC(C)=C[C@@H](O)[C@@H]12 ZINC000585660716 932841886 /nfs/dbraw/zinc/84/18/86/932841886.db2.gz KNEQPJSDSYNUHP-YIYPIFLZSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN C[C@@H]1CN(C(=O)c2cccc(C#N)c2)C[C@]12CCN(C)C2=O ZINC000096089395 185094139 /nfs/dbraw/zinc/09/41/39/185094139.db2.gz NEJVJYIWMQWFPN-SJKOYZFVSA-N 0 0 297.358 1.499 40 30 CDEBRN CN1C=CC(=CC=c2ccc3c(n2)C(=O)C=CC=3)C=C1 ZINC000584905979 342110687 /nfs/dbraw/zinc/11/06/87/342110687.db2.gz HHGAYQPAYNERKL-UHFFFAOYSA-N 0 0 262.312 1.294 40 30 CDEBRN CS(=O)(=O)OCC(F)(F)[C@@H](F)C(F)(F)F ZINC000098210513 185699846 /nfs/dbraw/zinc/69/98/46/185699846.db2.gz YUVQDSXGLUFTBE-GSVOUGTGSA-N 0 0 260.155 1.498 40 30 CDEBRN C=CCN(C)C(=O)N[C@H]1CCCC[C@@H]1C(=O)NC ZINC000155530808 351387862 /nfs/dbraw/zinc/38/78/62/351387862.db2.gz DQXIYBXUTVFUKQ-QWRGUYRKSA-N 0 0 253.346 1.119 40 30 CDEBRN O=c1[nH]cnc2nc(NN=Cc3ccccc3)[nH]c21 ZINC000006694631 356081997 /nfs/dbraw/zinc/08/19/97/356081997.db2.gz WXNJIGJPNVLXNG-GIDUJCDVSA-N 0 0 254.253 1.092 40 30 CDEBRN CC(=O)Nc1ccc(C=NNc2nc(C)cc(=O)[nH]2)cc1 ZINC000017014816 356452102 /nfs/dbraw/zinc/45/21/02/356452102.db2.gz ZESCWKVHDMIXFJ-OVCLIPMQSA-N 0 0 285.307 1.483 40 30 CDEBRN COc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000015987930 357469795 /nfs/dbraw/zinc/46/97/95/357469795.db2.gz WUFMWXIYHHAODI-SDQBBNPISA-N 0 0 266.347 1.889 40 30 CDEBRN CCN(CC)C(=O)[C@@H](C#N)c1cc(Cl)ncn1 ZINC000225828759 359620417 /nfs/dbraw/zinc/62/04/17/359620417.db2.gz QUYOBLFQESPFCR-QMMMGPOBSA-N 0 0 252.705 1.606 40 30 CDEBRN Cc1cc(=O)[nH]c(-c2cccc(NC(=O)CC#N)c2)n1 ZINC000226098435 359646575 /nfs/dbraw/zinc/64/65/75/359646575.db2.gz PREFSUFVFUASLX-UHFFFAOYSA-N 0 0 268.276 1.598 40 30 CDEBRN Cc1ccc(C(=O)Oc2ccc(C=NNC(=N)N)cc2)cc1 ZINC000059399019 359816064 /nfs/dbraw/zinc/81/60/64/359816064.db2.gz HVDBACXVQKBCFL-VXLYETTFSA-N 0 0 296.330 1.822 40 30 CDEBRN C=CCOC(=O)[C@H]1C[C@H]2O[C@H]2C[C@@H]1C(=O)OCC=C ZINC000016970229 361437272 /nfs/dbraw/zinc/43/72/72/361437272.db2.gz CATDJXLIBJDBGK-FIQHERPVSA-N 0 0 266.293 1.238 40 30 CDEBRN C=CCO[C@H](C)n1c(C)cc(=O)n([C@@H](C)OCC=C)c1=O ZINC000001634925 361467581 /nfs/dbraw/zinc/46/75/81/361467581.db2.gz LIWJALROXHOYQH-CHWSQXEVSA-N 0 0 294.351 1.761 40 30 CDEBRN CC(=NNc1nc(C)cc(=O)[nH]1)c1ccc([N+](=O)[O-])cc1 ZINC000016740075 366903417 /nfs/dbraw/zinc/90/34/17/366903417.db2.gz BBGXOIJQBJGDQM-CXUHLZMHSA-N 0 0 287.279 1.823 40 30 CDEBRN COC(=O)C(=O)C1CN(C(=O)OC(C)(C)C)CCC1=O ZINC000100274312 367326082 /nfs/dbraw/zinc/32/60/82/367326082.db2.gz RDAVNXSARZPFNC-CSKARUKUSA-N 0 0 285.296 1.181 40 30 CDEBRN CCOC(=O)C(O)=C(Cc1ccc(Cl)nc1)C(=O)C#N ZINC000408733263 374113093 /nfs/dbraw/zinc/11/30/93/374113093.db2.gz WSTVQZCQIQUGOF-VIFPVBQESA-N 0 0 294.694 1.119 40 30 CDEBRN C[S@@](=O)c1ccc(CNc2nccnc2C#N)cc1 ZINC000080246692 374456639 /nfs/dbraw/zinc/45/66/39/374456639.db2.gz PZYPRTOVCBFULV-IBGZPJMESA-N 0 0 272.333 1.698 40 30 CDEBRN COC(=O)C1=CN(c2ccc(Cl)cc2)C(=O)C1=O ZINC000225741032 375195925 /nfs/dbraw/zinc/19/59/25/375195925.db2.gz UKWWDETUKBOWCJ-UHFFFAOYSA-N 0 0 265.652 1.313 40 30 CDEBRN CC1=C2C=C(CO)[C@@H](CO)CC[C@@]2(C)CCC1=O ZINC000031166328 375752231 /nfs/dbraw/zinc/75/22/31/375752231.db2.gz DPBOXKYWJVXMAW-ABAIWWIYSA-N 0 0 250.338 1.993 40 30 biogenic,in-vitro CDEBRN CC(=O)NC(=S)Nc1sc2c(c1C#N)CCC2 ZINC000003851036 375803334 /nfs/dbraw/zinc/80/33/34/375803334.db2.gz IRWFCNGNMMTXTJ-UHFFFAOYSA-N 0 0 265.363 1.941 40 30 CDEBRN N#Cc1ccc(CNC2(Cc3cc(CO)on3)COC2)cc1 ZINC000067898050 377287391 /nfs/dbraw/zinc/28/73/91/377287391.db2.gz QFFKVPFFNAGXLV-UHFFFAOYSA-N 0 0 299.330 1.140 40 30 biogenic,in-vitro CDEBRN C=CC[N@@H+]1CCC[C@@]12CCCN(C(=O)[C@@H]1CCCO1)C2 ZINC000096214868 378372513 /nfs/dbraw/zinc/37/25/13/378372513.db2.gz XSZMLNRZLFLXSI-GOEBONIOSA-N 0 0 278.396 1.808 40 30 CDEBRN C=CCNC(=O)NCC1CCN(c2ncccn2)CC1 ZINC000043977711 390911227 /nfs/dbraw/zinc/91/12/27/390911227.db2.gz AOPZBIMIKHDSQS-UHFFFAOYSA-N 0 0 275.356 1.178 40 30 CDEBRN COc1cccc(/C=N/n2cnnc2)c1OC(C)C ZINC000409014786 533389923 /nfs/dbraw/zinc/38/99/23/533389923.db2.gz JSIMBBRUBZLEQF-FRKPEAEDSA-N 0 0 260.297 1.956 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218412547 130768218 /nfs/dbraw/zinc/76/82/18/130768218.db2.gz RMWHGAKCUVVXSA-SRVKXCTJSA-N 0 0 284.768 1.462 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@@H](c2ccc(C)cc2)[C@@]1(N)C#N ZINC000218379051 130768450 /nfs/dbraw/zinc/76/84/50/130768450.db2.gz MXAMCZILEWHIPQ-AGIUHOORSA-N 0 0 264.350 1.117 40 30 CDEBRN CCC1N=NC(=S)N1N=Cc1ccc(O)c(OC)c1 ZINC000005410336 170095191 /nfs/dbraw/zinc/09/51/91/170095191.db2.gz IIIVNSWQTADEPH-NTUHNPAUSA-N 0 0 278.337 1.726 40 30 CDEBRN C=C(C)CNC(=S)N(N)c1ccc(OC)cc1 ZINC000005601325 170118032 /nfs/dbraw/zinc/11/80/32/170118032.db2.gz KUWDJLDWVSYKFS-UHFFFAOYSA-N 0 0 251.355 1.826 40 30 CDEBRN Cn1nnnc1NC(=O)c1ccc([N+](=O)[O-])c(Cl)c1 ZINC000006861573 170250823 /nfs/dbraw/zinc/25/08/23/170250823.db2.gz TVSDDZNXXXFSPY-UHFFFAOYSA-N 0 0 282.647 1.408 40 30 CDEBRN C=CCNC(=S)NNC(=S)Nc1ccc(OC)cc1 ZINC000007521135 170288298 /nfs/dbraw/zinc/28/82/98/170288298.db2.gz QKFYRKULNGFFSM-UHFFFAOYSA-N 0 0 296.421 1.547 40 30 CDEBRN CC[C@@]1(C)NC(=O)N(N=Cc2cccs2)C1=O ZINC000007987640 170311932 /nfs/dbraw/zinc/31/19/32/170311932.db2.gz NAEJTCLQDKHWSM-LAPSENCUSA-N 0 0 251.311 1.803 40 30 CDEBRN COc1cc(-c2noc(N)c2C#N)cc(OC)c1OC ZINC000011851120 170448216 /nfs/dbraw/zinc/44/82/16/170448216.db2.gz VOVGCVYIJPKNSM-UHFFFAOYSA-N 0 0 275.264 1.821 40 30 CDEBRN CC1SC(NN=Cc2ccc(O)c(O)c2)=NC1=O ZINC000036643825 172644359 /nfs/dbraw/zinc/64/43/59/172644359.db2.gz HMMXOTIHOFKLBG-LFYBBSHMSA-N 0 0 265.294 1.436 40 30 CDEBRN Cc1nc2c(nc(N)nc2Nc2ccc(C#N)cc2)n1C ZINC000057279216 175590220 /nfs/dbraw/zinc/59/02/20/175590220.db2.gz RMEWIWGALBUKTE-UHFFFAOYSA-N 0 0 279.307 1.869 40 30 CDEBRN C=CCNC(=O)Nc1cccc(-c2ccc(=O)[nH]n2)c1 ZINC000072079733 176313314 /nfs/dbraw/zinc/31/33/14/176313314.db2.gz MSOXIHZKYYFUTP-UHFFFAOYSA-N 0 0 270.292 1.744 40 30 CDEBRN CN(C)/N=C/c1ccc(N2CCOCC2)c([N+](=O)[O-])c1 ZINC000005586253 276749360 /nfs/dbraw/zinc/74/93/60/276749360.db2.gz IZLFKOBWIDEZKB-GXDHUFHOSA-N 0 0 278.312 1.327 40 30 CDEBRN C[C@@H]1CN(c2ccccc2)C[C@H](C)OS(=O)O1 ZINC000016940249 288265380 /nfs/dbraw/zinc/26/53/80/288265380.db2.gz DKUVKCAZLWMKLQ-DNJLBHFNSA-N 0 0 255.339 1.896 40 30 CDEBRN CCNC(=O)CO/N=C/C(=O)Nc1ccc(F)cc1F ZINC000055048156 521738354 /nfs/dbraw/zinc/73/83/54/521738354.db2.gz AMHKMMLUZJVHSS-OMCISZLKSA-N 0 0 285.250 1.042 40 30 CDEBRN COc1ccccc1C=CC=NN1CC(=O)NC1=O ZINC000023042743 545516337 /nfs/dbraw/zinc/51/63/37/545516337.db2.gz KNOUCXHAGJGZJI-SITOFEAGSA-N 0 0 259.265 1.246 40 30 CDEBRN C=CCNc1nn(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000256048672 346761828 /nfs/dbraw/zinc/76/18/28/346761828.db2.gz VJVVRVGDQYGPKZ-UHFFFAOYSA-N 0 0 270.252 1.645 40 30 CDEBRN Cc1ccc(-n2nc(C#N)c(N3CCOCC3)n2)cc1C ZINC000256047167 350908301 /nfs/dbraw/zinc/90/83/01/350908301.db2.gz KVQJFEOYSBJIRW-UHFFFAOYSA-N 0 0 283.335 1.592 40 30 CDEBRN COCCn1cc(/C=C2\Oc3cc(O)ccc3C2=O)cn1 ZINC000256053756 350909671 /nfs/dbraw/zinc/90/96/71/350909671.db2.gz SRZYXYYFIREEJU-NSIKDUERSA-N 0 0 286.287 1.851 40 30 CDEBRN N#Cc1ccc(NCC2CCS(=O)(=O)CC2)cc1 ZINC000153718345 188099001 /nfs/dbraw/zinc/09/90/01/188099001.db2.gz JBMTXRWIESXBCM-UHFFFAOYSA-N 0 0 264.350 1.795 40 30 CDEBRN CCCOC(=O)NCCOS(=O)(=O)c1ccccc1 ZINC000001686367 355947152 /nfs/dbraw/zinc/94/71/52/355947152.db2.gz WNWRHLHUEOLIDK-UHFFFAOYSA-N 0 0 287.337 1.528 40 30 CDEBRN CO[C@@H]1CC[C@H](COS(=O)(=O)c2ccc(C)cc2)O1 ZINC000001852090 355953820 /nfs/dbraw/zinc/95/38/20/355953820.db2.gz XJDHJEIADRDAQF-YPMHNXCESA-N 0 0 286.349 1.852 40 30 CDEBRN CCn1cc(CNC(=O)c2cccc(C#N)c2)cn1 ZINC000032610940 356310543 /nfs/dbraw/zinc/31/05/43/356310543.db2.gz VMLZTMXLYYADPS-UHFFFAOYSA-N 0 0 254.293 1.705 40 30 CDEBRN CC(C)N(CC(F)F)S(=O)(=O)c1ccc(C#N)nc1 ZINC000134595341 356359693 /nfs/dbraw/zinc/35/96/93/356359693.db2.gz ZMAHGAITCDBRSN-UHFFFAOYSA-N 0 0 289.307 1.617 40 30 CDEBRN N#Cc1ccc(N2CCC[C@@H]2C(=O)NC2CC2)cn1 ZINC000134894963 356453959 /nfs/dbraw/zinc/45/39/59/356453959.db2.gz RNSVZPSWDBXOPV-CYBMUJFWSA-N 0 0 256.309 1.201 40 30 CDEBRN CC(C)=CCCC(C)C=CN=NC(N)=N[N+](=O)[O-] ZINC000016891256 356448488 /nfs/dbraw/zinc/44/84/88/356448488.db2.gz UYMHSIPNTXHDAL-SAJCGKLUSA-N 0 0 253.306 1.971 40 30 CDEBRN N#Cc1nn(-c2ccc(Cl)cc2)c(=O)c(C#N)c1N ZINC000004565905 283258031 /nfs/dbraw/zinc/25/80/31/283258031.db2.gz BPLXWINNRVPJFC-UHFFFAOYSA-N 0 0 271.667 1.211 40 30 CDEBRN CC(C)NC(=S)N/N=C/c1cccc(O)c1O ZINC000003270441 358523591 /nfs/dbraw/zinc/52/35/91/358523591.db2.gz RXPOEHRABMCCGW-WUXMJOGZSA-N 0 0 253.327 1.304 40 30 CDEBRN NC(=S)NN=C1c2cc(O)ccc2-c2ccc(O)cc21 ZINC000073658698 283397112 /nfs/dbraw/zinc/39/71/12/283397112.db2.gz UMAWEYRJMUJYAE-UHFFFAOYSA-N 0 0 285.328 1.664 40 30 CDEBRN C#CCNC(=O)Nc1c[nH]c2c(C)cccc2c1=O ZINC000013565885 366477829 /nfs/dbraw/zinc/47/78/29/366477829.db2.gz PFKIQEIYMNRYGY-UHFFFAOYSA-N 0 0 255.277 1.591 40 30 CDEBRN C=CCN(CC(=O)N1CCCC1)CC(F)(F)F ZINC000079028637 360549923 /nfs/dbraw/zinc/54/99/23/360549923.db2.gz HAYOPQWWVMRHEU-UHFFFAOYSA-N 0 0 250.264 1.659 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@H]1CC[C@H](C)[C@]1(O)CCC(=O)[C@@]21C ZINC000004026171 360774457 /nfs/dbraw/zinc/77/44/57/360774457.db2.gz GEUJJEYGSRWXPC-JISBIHODSA-N 0 0 264.321 1.614 40 30 biogenic,in-vitro CDEBRN CC[C@H](C(=O)Nc1c(C#N)cnn1C)n1cc(Cl)cn1 ZINC000002804005 375332074 /nfs/dbraw/zinc/33/20/74/375332074.db2.gz VIRKEVAGTCYKCQ-SNVBAGLBSA-N 0 0 292.730 1.731 40 30 CDEBRN O=C1c2ccccc2C(=O)N1/N=C/c1ccncc1 ZINC000003574396 285020135 /nfs/dbraw/zinc/02/01/35/285020135.db2.gz VIQRCUPWMWJRLK-CXUHLZMHSA-N 0 0 251.245 1.712 40 30 CDEBRN N#C[C@@]1(N)[C@H](S(=O)(=O)c2ccccc2)[C@H]1c1ccccc1 ZINC000242547626 256698775 /nfs/dbraw/zinc/69/87/75/256698775.db2.gz KOBXVIGDKABEQS-OAGGEKHMSA-N 0 0 298.367 1.847 40 30 CDEBRN C#CCO[C@H](C(=O)OC)c1ccc(OC)c(OC)c1 ZINC000096511264 390530979 /nfs/dbraw/zinc/53/09/79/390530979.db2.gz OGYLEKVZHIESAB-ZDUSSCGKSA-N 0 0 264.277 1.568 40 30 CDEBRN COC(=O)C1=C(N)OC2=C(C(=O)CC(C)(C)C2)[C@H]1C ZINC000079006545 390819186 /nfs/dbraw/zinc/81/91/86/390819186.db2.gz KLSVJEDBAVQLED-SSDOTTSWSA-N 0 0 265.309 1.639 40 30 CDEBRN C=CCCC(=O)N1CCN(C(=O)c2ccc(=O)[nH]c2)CC1 ZINC000330573074 391449570 /nfs/dbraw/zinc/44/95/70/391449570.db2.gz OXIWUFJDVALYOT-UHFFFAOYSA-N 0 0 289.335 1.038 40 30 CDEBRN C=C(C)C(=O)N1CCC(C(=O)c2cc(C)cnc2N)CC1 ZINC000072398530 176397100 /nfs/dbraw/zinc/39/71/00/176397100.db2.gz SIVNFIIBGSMAFA-UHFFFAOYSA-N 0 0 287.363 1.970 40 30 CDEBRN C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@@H]2[C@H]1O ZINC000253389139 277762697 /nfs/dbraw/zinc/76/26/97/277762697.db2.gz WARLGNPQOLLDPR-SQCNAZHOSA-N 0 0 280.364 1.820 40 30 biogenic,in-vitro CDEBRN CCNC(=S)N/N=C/c1cc2c(cc1OCC)OCO2 ZINC000006655076 482652189 /nfs/dbraw/zinc/65/21/89/482652189.db2.gz YDVUWSRTIPIJAR-VIZOYTHASA-N 0 0 295.364 1.632 40 30 CDEBRN C=CCNC(=O)Cn1cc(COc2cccc(F)c2)nn1 ZINC000227169878 518902918 /nfs/dbraw/zinc/90/29/18/518902918.db2.gz KXORJTHRCDDRFC-UHFFFAOYSA-N 0 0 290.298 1.298 40 30 CDEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2Cc1nccs1 ZINC000096083142 185092037 /nfs/dbraw/zinc/09/20/37/185092037.db2.gz BCRCLVXBYKAJDR-VXGBXAGGSA-N 0 0 277.393 1.894 40 30 CDEBRN CN1C(=O)N[C@@](C=O)(CCc2ccc(Cl)cc2)C1=O ZINC000001600200 355941226 /nfs/dbraw/zinc/94/12/26/355941226.db2.gz QGTBEGKSYICSIH-CYBMUJFWSA-N 0 0 280.711 1.392 40 30 CDEBRN CC(=O)/C(=C\N1CCCC1)c1nnnn1-c1ccccc1 ZINC000016138700 356431069 /nfs/dbraw/zinc/43/10/69/356431069.db2.gz HTJABOYQBMIOTE-SDNWHVSQSA-N 0 0 283.335 1.688 40 30 CDEBRN CCOC(=O)c1ccc(/N=C\c2cnc(N)nc2N)cc1 ZINC000017424707 356460103 /nfs/dbraw/zinc/46/01/03/356460103.db2.gz LPRPVWGPCMQLIJ-IDUWFGFVSA-N 0 0 285.307 1.568 40 30 CDEBRN Cc1ccc(/C=N\NS(=O)(=O)c2ccc(N)cc2)cc1 ZINC000031623489 356767578 /nfs/dbraw/zinc/76/75/78/356767578.db2.gz IODROSDOVBQIBH-YBEGLDIGSA-N 0 0 289.360 1.890 40 30 CDEBRN O=C1CCS/C(=N\N=C\c2ccc(F)cc2)N1 ZINC000000103955 358259956 /nfs/dbraw/zinc/25/99/56/358259956.db2.gz FSKFJQHDZSVZJH-NTUHNPAUSA-N 0 0 251.286 1.769 40 30 CDEBRN Cn1nnnc1S[C@@H]1CCC=CCC/C1=N/O ZINC000100965907 358838084 /nfs/dbraw/zinc/83/80/84/358838084.db2.gz HGGODJOCXNUGGR-BGHNURPQSA-N 0 0 253.331 1.631 40 30 CDEBRN N#C[C@@H](C(=O)N1CCCC1)c1cc(Cl)ncn1 ZINC000225828801 359620176 /nfs/dbraw/zinc/62/01/76/359620176.db2.gz FVBKURDMZKHGKL-MRVPVSSYSA-N 0 0 250.689 1.360 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CO)[C@@H]1c1ccc(F)cc1 ZINC000000077820 361558509 /nfs/dbraw/zinc/55/85/09/361558509.db2.gz HZNXLQZLLPVEPR-LLVKDONJSA-N 0 0 265.240 1.060 40 30 CDEBRN Cc1cc(/C=N/NC(N)=S)c(C)n1-c1ccccn1 ZINC000409246623 363984234 /nfs/dbraw/zinc/98/42/34/363984234.db2.gz JRGSHLNGAMJXQJ-LZYBPNLTSA-N 0 0 273.365 1.656 40 30 CDEBRN NC(NC=NC(F)(F)F)(C(F)(F)F)C(F)(F)F ZINC000100495374 364200510 /nfs/dbraw/zinc/20/05/10/364200510.db2.gz GMAAJDJZERXYIE-UHFFFAOYSA-N 0 0 277.090 1.904 40 30 CDEBRN Cn1cc([C@H]2CN(c3cccnc3C#N)C[C@@H]2C(N)=O)cn1 ZINC000329706629 374820889 /nfs/dbraw/zinc/82/08/89/374820889.db2.gz KBQKMKAOCWXAMP-NEPJUHHUSA-N 0 0 296.334 1.442 40 30 CDEBRN CC1=CC(=O)C=C/C1=N/OS(=O)(=O)c1ccccc1 ZINC000002896765 375366947 /nfs/dbraw/zinc/36/69/47/375366947.db2.gz DZHSSEUJLOOKQQ-YPKPFQOOSA-N 0 0 277.301 1.833 40 30 CDEBRN COc1ccc([C@@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218065967 375785103 /nfs/dbraw/zinc/78/51/03/375785103.db2.gz RKXMMDDJIQLZSE-NEPJUHHUSA-N 0 0 276.317 1.239 40 30 CDEBRN O=CC1(S(=O)(=O)c2cccs2)CCOCC1 ZINC000217932471 375764889 /nfs/dbraw/zinc/76/48/89/375764889.db2.gz BGLMPABHIBAIIB-UHFFFAOYSA-N 0 0 260.336 1.270 40 30 CDEBRN COc1ccc([C@H]2NC(=O)NC(C)=C2C(C)=O)cc1OC ZINC000000313098 169605827 /nfs/dbraw/zinc/60/58/27/169605827.db2.gz OBWSRZDDLUPYPP-CQSZACIVSA-N 0 0 290.319 1.921 40 30 CDEBRN O=c1[nH]nc(Cc2ccccc2)n1N=Cc1cccnc1 ZINC000001647022 390139694 /nfs/dbraw/zinc/13/96/94/390139694.db2.gz RJBSVGKAVREQEO-GZTJUZNOSA-N 0 0 279.303 1.439 40 30 CDEBRN C/C(=N\NC(=S)N1CCC[C@H](C)C1)c1cccc[n+]1[O-] ZINC000017139751 390222320 /nfs/dbraw/zinc/22/23/20/390222320.db2.gz RKQYEBQBENIIJY-NUFCYMDASA-N 0 0 292.408 1.650 40 30 CDEBRN Cc1cc(/C=N/O)cnc1I ZINC000072225945 390625891 /nfs/dbraw/zinc/62/58/91/390625891.db2.gz BUWWURMQRXRREG-ONNFQVAWSA-N 0 0 262.050 1.803 40 30 CDEBRN Cc1ccc([C@](C)(O)CNC(=O)C2(C#N)CCCC2)o1 ZINC000080901767 390946573 /nfs/dbraw/zinc/94/65/73/390946573.db2.gz ZEJHPZSTJNXRNG-CQSZACIVSA-N 0 0 276.336 1.996 40 30 CDEBRN C=CCN1CC[C@]2(CCCN(C(=O)[C@@H]3CCOC3)C2)C1=O ZINC000096224119 390984011 /nfs/dbraw/zinc/98/40/11/390984011.db2.gz AYSSCRFCDIGGJP-CJNGLKHVSA-N 0 0 292.379 1.050 40 30 CDEBRN C=CCNC(=O)c1cn2c3c(cccc3c1=O)CCC2 ZINC000022235106 391285747 /nfs/dbraw/zinc/28/57/47/391285747.db2.gz SFCNLJXCGYBEEN-UHFFFAOYSA-N 0 0 268.316 1.864 40 30 CDEBRN CCn1c(C)cc(C(=O)NC[C@@H](C)S(N)(=O)=O)c1C ZINC000330600120 391452184 /nfs/dbraw/zinc/45/21/84/391452184.db2.gz UVAYHWMCDBBBSD-SECBINFHSA-N 0 0 287.385 1.106 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(F)cc2)[C@@]1(C#N)C=O ZINC000242722931 391944903 /nfs/dbraw/zinc/94/49/03/391944903.db2.gz XYLQBQBCBZLWGN-QJPTWQEYSA-N 0 0 267.281 1.045 40 30 CDEBRN Cc1cccnc1NC(=N)Nc1ccc([N+](=O)[O-])cn1 ZINC000225235469 130807842 /nfs/dbraw/zinc/80/78/42/130807842.db2.gz RNVZPJIMDKRHLS-UHFFFAOYSA-N 0 0 272.268 1.752 40 30 CDEBRN C#CCN(Cc1nc(CC)no1)Cc1cccc(C)n1 ZINC000076144216 392550470 /nfs/dbraw/zinc/55/04/70/392550470.db2.gz VSQNNWNBXIMDJW-UHFFFAOYSA-N 0 0 270.336 1.971 40 30 CDEBRN Cc1nnc(N=NCc2cccc(Br)c2)n1N ZINC000015228286 392706043 /nfs/dbraw/zinc/70/60/43/392706043.db2.gz KXBDTSDESOSDOL-AWNIVKPZSA-N 0 0 295.144 1.509 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(F)cc2)[C@@]1(C#N)CO ZINC000225655086 393196921 /nfs/dbraw/zinc/19/69/21/393196921.db2.gz JAZLKHTXAGDMCJ-JHJVBQTASA-N 0 0 283.324 1.228 40 30 CDEBRN CCc1ccc([C@@H]2[C@H](S(C)(=O)=O)[C@@]2(C#N)C=O)cc1 ZINC000225657979 393197764 /nfs/dbraw/zinc/19/77/64/393197764.db2.gz WKSJFMPALQZIIK-RDBSUJKOSA-N 0 0 277.345 1.468 40 30 CDEBRN ON=Cc1ccc(O)c(I)c1 ZINC000408904534 296559586 /nfs/dbraw/zinc/55/95/86/296559586.db2.gz LBJVBLYOAWYPRN-UHFFFAOYSA-N 0 0 263.034 1.805 40 30 CDEBRN Cc1ccc(S(=O)(=O)O[C@H]2CCCN(C)C2)cc1 ZINC000034432792 292185539 /nfs/dbraw/zinc/18/55/39/292185539.db2.gz ZCBNKLBOYPCYSS-LBPRGKRZSA-N 0 0 269.366 1.795 40 30 CDEBRN C[C@@]12CCC(=O)[C@](C)(C=O)[C@@H]1CC[C@H]1OC(=O)C[C@@H]12 ZINC000005883249 170150012 /nfs/dbraw/zinc/15/00/12/170150012.db2.gz HCWZQNNOOOZJLI-MTLGCJRHSA-N 0 0 264.321 1.903 40 30 CDEBRN CC[C@]1(C)NC(=O)N(N=Cc2cccc(O)c2)C1=O ZINC000008404256 170335260 /nfs/dbraw/zinc/33/52/60/170335260.db2.gz GDRZGCZWLQLDOO-JGWKKKPCSA-N 0 0 261.281 1.447 40 30 CDEBRN CCOC(=O)C=C(C)N=NC(CCOC)COC ZINC000008649862 170343906 /nfs/dbraw/zinc/34/39/06/170343906.db2.gz CCYQVKGLWSICAI-WGYBXSNTSA-N 0 0 258.318 1.439 40 30 CDEBRN COc1ccc(/C=N\N=C2/NC(=O)[C@H](C)S2)cc1 ZINC000009189469 170365829 /nfs/dbraw/zinc/36/58/29/170365829.db2.gz YZXLPFUAOLUXCX-AXSHELLZSA-N 0 0 263.322 1.637 40 30 CDEBRN CCOC(=O)N1CCN([C@@H]2/C(=N/O)[C@H]3CC[C@@H]2C3)CC1 ZINC000016682948 170709223 /nfs/dbraw/zinc/70/92/23/170709223.db2.gz ALCHYENEIWGTJQ-FNCLDAALSA-N 0 0 281.356 1.389 40 30 CDEBRN COC(=O)C=C(NNc1ccccc1)C(=O)OC ZINC000021945215 171338427 /nfs/dbraw/zinc/33/84/27/171338427.db2.gz DMWPKNQDQKVJJD-GXDHUFHOSA-N 0 0 250.254 1.191 40 30 CDEBRN CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@@H]1C(C)C ZINC000035464314 172212568 /nfs/dbraw/zinc/21/25/68/172212568.db2.gz LBZXZXIGWNHGTB-ZLDLUXBVSA-N 0 0 284.352 1.079 40 30 biogenic,in-vitro CDEBRN C#CCNC(=O)[C@H]1CCCN(c2nc3ccccc3n2C)C1 ZINC000072389599 176393721 /nfs/dbraw/zinc/39/37/21/176393721.db2.gz HWOZKYHQVFHQBP-ZDUSSCGKSA-N 0 0 296.374 1.539 40 30 CDEBRN COC[C@@H](O)CNc1c(C#N)cnc2c(C)cc(F)cc21 ZINC000078267578 177329721 /nfs/dbraw/zinc/32/97/21/177329721.db2.gz VLQUFWWZRJUDFB-LBPRGKRZSA-N 0 0 289.310 1.973 40 30 CDEBRN O=C(NC[C@]1(O)CCOC1)c1coc(C2CCCC2)n1 ZINC000328745376 263852872 /nfs/dbraw/zinc/85/28/72/263852872.db2.gz KVUCULINVVPSKW-CQSZACIVSA-N 0 0 280.324 1.788 40 30 CDEBRN N#Cc1c2csc(N)c2c(=O)n2c1NC1(CCCC1)N2 ZINC000005567206 294867970 /nfs/dbraw/zinc/86/79/70/294867970.db2.gz URVBCYLZVMQGRD-UHFFFAOYSA-N 0 0 287.348 1.756 40 30 CDEBRN C=CCNC(=O)Cn1cc(COc2ccc(F)cc2)nn1 ZINC000227160295 518902398 /nfs/dbraw/zinc/90/23/98/518902398.db2.gz WMUPVFJAOLFBRE-UHFFFAOYSA-N 0 0 290.298 1.298 40 30 CDEBRN N#CCCN(Cc1ccco1)C(=O)C(=O)Nc1cccnc1 ZINC000164223851 526458391 /nfs/dbraw/zinc/45/83/91/526458391.db2.gz KFMILOYHJYDYQD-UHFFFAOYSA-N 0 0 298.302 1.556 40 30 CDEBRN Cc1cc2c3c(c1)C(C)=CC(C)(C)N3C(=O)C2=NNC(N)=[NH2+] ZINC001740816429 1184525474 /nfs/dbraw/zinc/52/54/74/1184525474.db2.gz GUUMULGWBIXWOY-XDHOZWIPSA-N 0 0 297.362 1.724 40 30 CDEBRN C=C1C(=O)O[C@H]2CC(=C)[C@@H](O)CCC(C)=C[C@@H](O)[C@@H]12 ZINC000261494541 825259602 /nfs/dbraw/zinc/25/96/02/825259602.db2.gz KNEQPJSDSYNUHP-RFQIPJPRSA-N 0 0 264.321 1.492 40 30 biogenic,in-vitro CDEBRN COc1c(Cl)cc(Cl)cc1/C=N/n1nnnc1N ZINC000000576179 342482326 /nfs/dbraw/zinc/48/23/26/342482326.db2.gz USVKHIORKPMUBN-YIXHJXPBSA-N 0 0 287.110 1.453 40 30 CDEBRN CCOCCOc1c(N)cc(C#N)n1C[C@H]1CCCO1 ZINC000225876506 362110735 /nfs/dbraw/zinc/11/07/35/362110735.db2.gz NMLRBLSHPZDEDW-GFCCVEGCSA-N 0 0 279.340 1.536 40 30 CDEBRN CC(=O)Nc1ccc(NC=C2C(=O)C=C(C)OC2=O)cc1 ZINC000102026550 185768342 /nfs/dbraw/zinc/76/83/42/185768342.db2.gz NVOBHDIHRLQWMT-JYRVWZFOSA-N 0 0 286.287 1.971 40 30 CDEBRN N#Cc1cccc(C(=O)N2CCC3(CCC(=O)NC3)CC2)c1 ZINC000108531580 186222712 /nfs/dbraw/zinc/22/27/12/186222712.db2.gz JSNHPYIQFBTKOB-UHFFFAOYSA-N 0 0 297.358 1.691 40 30 CDEBRN CNc1nn(-c2ccc(Br)cc2)nc1C#N ZINC000256047033 350908367 /nfs/dbraw/zinc/90/83/67/350908367.db2.gz JTVPNUWFYLUCQF-UHFFFAOYSA-N 0 0 278.113 1.943 40 30 CDEBRN N#Cc1ccc(CCC(=O)N2CCC[C@@H]2CO)cc1 ZINC000153980323 188115473 /nfs/dbraw/zinc/11/54/73/188115473.db2.gz QYSAUTTZWQHFAL-CQSZACIVSA-N 0 0 258.321 1.474 40 30 CDEBRN C/C(=C\CN1C(=O)CN(C)C1=O)CC[C@H]1OC1(C)C ZINC000016998173 356450915 /nfs/dbraw/zinc/45/09/15/356450915.db2.gz RLEONGFJGDLVKD-PFEDMVJOSA-N 0 0 266.341 1.784 40 30 CDEBRN CS(=O)(=O)c1ccc(/C(=N\N)c2ccccc2)cc1 ZINC000017060710 356452956 /nfs/dbraw/zinc/45/29/56/356452956.db2.gz PGLOGNBVOIIUOK-PEZBUJJGSA-N 0 0 274.345 1.801 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N(CC#N)[C@H]1c1cccc(F)c1 ZINC000018024411 357867931 /nfs/dbraw/zinc/86/79/31/357867931.db2.gz COUNDBMFOYNOQD-LBPRGKRZSA-N 0 0 274.251 1.634 40 30 CDEBRN CO[C@]12C=C[C@@H]3C1[C@H](C=C2)C(C#N)(C#N)C3(C#N)C#N ZINC000101045249 358839673 /nfs/dbraw/zinc/83/96/73/358839673.db2.gz RSCUMOIQLPYBJG-NFBMJIGJSA-N 0 0 262.272 1.441 40 30 CDEBRN CCC/C(=N\OCC)[C@@H]1C(=O)CC[C@@H](C(=O)OC)C1=O ZINC000103542069 358926607 /nfs/dbraw/zinc/92/66/07/358926607.db2.gz UJBBPEOBBWTTJS-HFOYQATNSA-N 0 0 283.324 1.516 40 30 CDEBRN CCCNC(=S)N/C=C1/C(=O)Nc2ccccc2C1=O ZINC000104301009 358954150 /nfs/dbraw/zinc/95/41/50/358954150.db2.gz KFHCNWLXHACNDU-CSKARUKUSA-N 0 0 289.360 1.579 40 30 CDEBRN COCc1nn(Cc2ccc(F)cc2)c(N)c1C#N ZINC000225842536 359506645 /nfs/dbraw/zinc/50/66/45/359506645.db2.gz VDMQUADGSGCVSW-UHFFFAOYSA-N 0 0 260.272 1.671 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccc1 ZINC000409342469 364041666 /nfs/dbraw/zinc/04/16/66/364041666.db2.gz GKIAQVLUBJJFII-UHFFFAOYSA-N 0 0 265.272 1.984 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@H](c2cccc(Cl)c2)[C@]1(C#N)C=O ZINC000218419802 367957840 /nfs/dbraw/zinc/95/78/40/367957840.db2.gz GVRNVDHOBMXLIR-SRVKXCTJSA-N 0 0 283.736 1.559 40 30 CDEBRN N#Cc1nccnc1O[C@@H]1CCCN(C(=O)c2ccno2)C1 ZINC000225478598 374483896 /nfs/dbraw/zinc/48/38/96/374483896.db2.gz XFLOBZAASHVTFF-SNVBAGLBSA-N 0 0 299.290 1.020 40 30 CDEBRN Cc1ccc(C(=O)O[C@H]2CCCC[C@@H]2C#N)c(=O)[nH]1 ZINC000078612113 374706353 /nfs/dbraw/zinc/70/63/53/374706353.db2.gz MALRWBKPSYGSEP-PWSUYJOCSA-N 0 0 260.293 1.923 40 30 CDEBRN COc1nc(N)c(C#N)c(-c2cccc([N+](=O)[O-])c2)c1C#N ZINC000019973719 374832379 /nfs/dbraw/zinc/83/23/79/374832379.db2.gz SHDFGQAUEGYXIO-UHFFFAOYSA-N 0 0 295.258 1.991 40 30 CDEBRN C[C@H]([C@H](C)N(C)Cc1ccccc1C#N)S(C)(=O)=O ZINC000079097407 374770010 /nfs/dbraw/zinc/77/00/10/374770010.db2.gz HXIPDDSDHZJSGC-NWDGAFQWSA-N 0 0 280.393 1.812 40 30 CDEBRN CCCCCn1c(C#N)cc(N)c1N1CCOCC1 ZINC000225868514 375221549 /nfs/dbraw/zinc/22/15/49/375221549.db2.gz KQAYGUJRABZLNY-UHFFFAOYSA-N 0 0 262.357 1.969 40 30 CDEBRN CCS(=O)(=O)[C@H]1[C@H](c2ccc(OC)cc2)C1(C#N)C#N ZINC000218079253 375786511 /nfs/dbraw/zinc/78/65/11/375786511.db2.gz BGHJWLIETNDQBB-STQMWFEESA-N 0 0 290.344 1.629 40 30 CDEBRN N#C[C@@]1(N)C[C@@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217997072 375775129 /nfs/dbraw/zinc/77/51/29/375775129.db2.gz OXNLFGWCJKMBDZ-UWVGGRQHSA-N 0 0 256.714 1.107 40 30 CDEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cscn1 ZINC000096186258 378373216 /nfs/dbraw/zinc/37/32/16/378373216.db2.gz MCECYEVUBYVLJB-VXGBXAGGSA-N 0 0 291.376 1.535 40 30 CDEBRN Cc1[n-]n(-c2ccccc2)c(=O)c1-[n+]1ccccc1 ZINC000016607883 390220780 /nfs/dbraw/zinc/22/07/80/390220780.db2.gz PEJGBRMQDFIIKT-AWEZNQCLSA-N 0 0 252.297 1.938 40 30 CDEBRN C=C(C(=O)OC)[C@@H]1CC[C@]2(C)[C@H](O)CCC(=C)[C@H]2[C@@H]1O ZINC000253389138 391496833 /nfs/dbraw/zinc/49/68/33/391496833.db2.gz WARLGNPQOLLDPR-OJKRMQCYSA-N 0 0 280.364 1.820 40 30 biogenic,in-vitro CDEBRN CS(=O)(=O)[C@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218130453 130766859 /nfs/dbraw/zinc/76/68/59/130766859.db2.gz ZNGLPYVIUIMOSE-UWJYBYFXSA-N 0 0 265.290 1.065 40 30 CDEBRN CCOC(=O)Cn1c(=N)sc2cc(CC)ccc21 ZINC000061968202 392125655 /nfs/dbraw/zinc/12/56/55/392125655.db2.gz MUMXNNMYEJIBDI-UHFFFAOYSA-O 0 0 265.358 1.897 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@H](c2cccc(Cl)c2)[C@@]1(C#N)C=O ZINC000225658565 392249614 /nfs/dbraw/zinc/24/96/14/392249614.db2.gz IMLPHWDQHQIESY-YNEHKIRRSA-N 0 0 297.763 1.949 40 30 CDEBRN CCCC(=O)N[C@H]1CCCN(c2ccc(C#N)nc2)C1 ZINC000080976934 135002984 /nfs/dbraw/zinc/00/29/84/135002984.db2.gz ANQCMPQXVJNXCL-ZDUSSCGKSA-N 0 0 272.352 1.838 40 30 CDEBRN CS/C(=N/C#N)Sc1ccc(S(N)(=O)=O)cc1 ZINC000004290416 169953421 /nfs/dbraw/zinc/95/34/21/169953421.db2.gz ADHGVZFHMDXNEX-XFXZXTDPSA-N 0 0 287.391 1.626 40 30 CDEBRN O=C[C@@H]1[C@H](OC(=O)c2ccccc2)C[C@@H]2OC(=O)C[C@H]12 ZINC000004978241 170048225 /nfs/dbraw/zinc/04/82/25/170048225.db2.gz NDHMOBCVFGMXRK-MROQNXINSA-N 0 0 274.272 1.363 40 30 in-vitro CDEBRN Cc1ccc(C#N)c(SC(=O)c2cnccn2)n1 ZINC000005394304 170094368 /nfs/dbraw/zinc/09/43/68/170094368.db2.gz GHABUZHVMDEYGK-UHFFFAOYSA-N 0 0 256.290 1.984 40 30 CDEBRN C#CCSc1nncn1/N=C/c1ccc(OC)cc1 ZINC000005555125 170112850 /nfs/dbraw/zinc/11/28/50/170112850.db2.gz QEJOKJNVXXMVIB-OQLLNIDSSA-N 0 0 272.333 1.894 40 30 CDEBRN CCNC(=S)N=NCc1ccc(OC)c(O)c1 ZINC000006296286 170189115 /nfs/dbraw/zinc/18/91/15/170189115.db2.gz ZYVRZSVPFSUVBM-NTUHNPAUSA-N 0 0 253.327 1.630 40 30 CDEBRN N#Cc1ccc(NC(=O)Cn2nnc3ccccc32)cc1 ZINC000021888572 171336162 /nfs/dbraw/zinc/33/61/62/171336162.db2.gz UAAVAVMPAIHQFY-UHFFFAOYSA-N 0 0 277.287 1.942 40 30 CDEBRN CC(=O)NCCNc1nc2ccc(C)cc2cc1C#N ZINC000035289204 172106076 /nfs/dbraw/zinc/10/60/76/172106076.db2.gz VFDABFCFRMZZTA-UHFFFAOYSA-N 0 0 268.320 1.963 40 30 CDEBRN C[C@H](C#N)Cn1cc(I)cn1 ZINC000070677587 176001105 /nfs/dbraw/zinc/00/11/05/176001105.db2.gz BIMTURWHXAZDOJ-ZCFIWIBFSA-N 0 0 261.066 1.647 40 30 CDEBRN COc1cc(/C=C/C(=O)NC[C@H](C)C#N)cc(OC)c1 ZINC000078780502 177388021 /nfs/dbraw/zinc/38/80/21/177388021.db2.gz XZGJUXDUPGNGPO-SGUJLRQBSA-N 0 0 274.320 1.993 40 30 CDEBRN CC(C)[C@](C)(C#N)NC(=O)CSc1ncc[nH]1 ZINC000079004120 177414395 /nfs/dbraw/zinc/41/43/95/177414395.db2.gz LOHBRJFDYAXFNM-NSHDSACASA-N 0 0 252.343 1.556 40 30 CDEBRN O=C1[C@H]2CSCN2C(=O)N1CC#Cc1ccc(F)cc1 ZINC000334236087 263520030 /nfs/dbraw/zinc/52/00/30/263520030.db2.gz KXCNYNPXTZKDAL-GFCCVEGCSA-N 0 0 290.319 1.514 40 30 CDEBRN C=C1C[C@@H](S(=O)(=O)CC)C[C@]1(C#N)C(=O)OCC ZINC000096532254 265372435 /nfs/dbraw/zinc/37/24/35/265372435.db2.gz BJYNFUDIBWFNHS-ZYHUDNBSSA-N 0 0 271.338 1.213 40 30 CDEBRN C[C@@H]1C[C@H]1N1C[C@H](NC(=O)C2(C#N)CCCCC2)CC1=O ZINC000081375558 288792302 /nfs/dbraw/zinc/79/23/02/288792302.db2.gz QYSRHHXLVLGFEL-JHJVBQTASA-N 0 0 289.379 1.586 40 30 CDEBRN Cc1ccc(C)c(N2CCN(CC(=O)NCC#N)CC2)c1 ZINC000164564731 328426993 /nfs/dbraw/zinc/42/69/93/328426993.db2.gz VVEYTOUUIJZIMS-UHFFFAOYSA-N 0 0 286.379 1.065 40 30 CDEBRN COC(=O)C1=C(C)NC(NC#N)=N[C@H]1c1ccc(C)cc1 ZINC000072467766 327110727 /nfs/dbraw/zinc/11/07/27/327110727.db2.gz PCXXFALJLBAPDH-ZDUSSCGKSA-N 0 0 284.319 1.513 40 30 CDEBRN C#C[C@@H](NC(=O)NCCCc1c(C)nn(C)c1C)C(C)C ZINC000225594013 329528710 /nfs/dbraw/zinc/52/87/10/329528710.db2.gz WQKONXXFFVNUSD-OAHLLOKOSA-N 0 0 290.411 1.927 40 30 CDEBRN COCCN1C(=O)C(=O)C(=C(C)N)[C@H]1c1ccccc1 ZINC000105524263 1160607771 /nfs/dbraw/zinc/60/77/71/1160607771.db2.gz JWVDGEHKLZDBKQ-KXXVWKPMSA-N 0 0 274.320 1.018 40 30 CDEBRN C=CCNC(=O)c1ccc(Cl)c(NS(C)(=O)=O)c1 ZINC000061341975 518934006 /nfs/dbraw/zinc/93/40/06/518934006.db2.gz LOGONORFTVPNIR-UHFFFAOYSA-N 0 0 288.756 1.627 40 30 CDEBRN CC(C)Cn1c(SCCC#N)nnc1N1CCOCC1 ZINC000061155967 519489605 /nfs/dbraw/zinc/48/96/05/519489605.db2.gz ZKWLOQYQFYVVAV-UHFFFAOYSA-N 0 0 295.412 1.776 40 30 CDEBRN CCCCCCOS(=O)(=O)[C@H]1CCS(=O)(=O)C1 ZINC000005418170 520099881 /nfs/dbraw/zinc/09/98/81/520099881.db2.gz DIXCTRQMWSOXJJ-JTQLQIEISA-N 0 0 284.399 1.100 40 30 CDEBRN COCCOc1c(N)cc(C#N)n1C[C@H]1CCCO1 ZINC000225875937 362110604 /nfs/dbraw/zinc/11/06/04/362110604.db2.gz NOXROMXGTVEKSR-LLVKDONJSA-N 0 0 265.313 1.146 40 30 CDEBRN C=CCn1nnnc1Sc1nc(C)nc2[nH]ccc21 ZINC000080950218 362204697 /nfs/dbraw/zinc/20/46/97/362204697.db2.gz FVRZDSIWPGCNAX-UHFFFAOYSA-N 0 0 273.325 1.590 40 30 CDEBRN CC(C)CC(=O)N1CCN(c2ccc(N)cc2C#N)CC1 ZINC000070462083 136708841 /nfs/dbraw/zinc/70/88/41/136708841.db2.gz RKXBMKWAOASYCX-UHFFFAOYSA-N 0 0 286.379 1.835 40 30 CDEBRN N#Cc1nn(-c2ccccc2F)nc1N1CCOCC1 ZINC000256047360 350908177 /nfs/dbraw/zinc/90/81/77/350908177.db2.gz MBSFSIJATHQLNJ-UHFFFAOYSA-N 0 0 273.271 1.115 40 30 CDEBRN CCOc1ccc([C@H]2NC(=O)C(O)=C2C(C)=O)cc1 ZINC000004453236 363243271 /nfs/dbraw/zinc/24/32/71/363243271.db2.gz RVNAZHNYNRTUJB-GFCCVEGCSA-N 0 0 261.277 1.657 40 30 CDEBRN CCOC(=O)C(Sc1nc(C)ccc1C#N)=C(C)O ZINC000004451116 363243344 /nfs/dbraw/zinc/24/33/44/363243344.db2.gz KFHKMUKEZFIJBE-NSHDSACASA-N 0 0 278.333 1.875 40 30 CDEBRN Cc1cc(C)n(-c2nncn2/N=C\c2ccccc2)n1 ZINC000035045933 355943234 /nfs/dbraw/zinc/94/32/34/355943234.db2.gz DFYLXPQRMXDUMF-SXGWCWSVSA-N 0 0 266.308 1.963 40 30 CDEBRN CC(=O)N1CCC(=NOC(=O)c2ccccc2)CC1 ZINC000408604891 356021790 /nfs/dbraw/zinc/02/17/90/356021790.db2.gz FQDAHOCQLZOQJT-UHFFFAOYSA-N 0 0 260.293 1.842 40 30 CDEBRN O=C1CSC(=S)N1/N=C\c1ccccc1O ZINC000016922678 356449314 /nfs/dbraw/zinc/44/93/14/356449314.db2.gz MFYPPBDQQGTAFD-WZUFQYTHSA-N 0 0 252.320 1.586 40 30 CDEBRN C=CCOc1cc(C(=O)OC)cc(C(=O)OC)c1 ZINC000034571320 357263887 /nfs/dbraw/zinc/26/38/87/357263887.db2.gz RSLUFPUYQPGPNC-UHFFFAOYSA-N 0 0 250.250 1.825 40 30 CDEBRN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNCCO ZINC000100644055 358833426 /nfs/dbraw/zinc/83/34/26/358833426.db2.gz BMQDCQRDTBOYRF-NCPSJORJSA-N 0 0 259.309 1.397 40 30 CDEBRN CCOC(=O)C=C(C)NCCNC(C)=CC(=O)OCC ZINC000103668419 358929271 /nfs/dbraw/zinc/92/92/71/358929271.db2.gz VLRJVPYRATZLPD-JOBJLJCHSA-N 0 0 284.356 1.815 40 30 CDEBRN CSc1ncc(-c2nnsc2C(=O)OCC#N)cn1 ZINC000223857445 359462882 /nfs/dbraw/zinc/46/28/82/359462882.db2.gz ZTRJIJCWDMVGAI-UHFFFAOYSA-N 0 0 293.333 1.397 40 30 CDEBRN O=C(NO)c1ccc(N2CCCCC2)c([N+](=O)[O-])c1 ZINC000226289642 360459810 /nfs/dbraw/zinc/45/98/10/360459810.db2.gz WHHNPFPOZPAFIW-UHFFFAOYSA-N 0 0 265.269 1.704 40 30 CDEBRN Cc1ocnc1CNC(=O)N[C@H](C)[C@@H]1CCCOC1 ZINC000329379940 361494236 /nfs/dbraw/zinc/49/42/36/361494236.db2.gz NGRHLBJCZFOJAO-MWLCHTKSSA-N 0 0 267.329 1.802 40 30 CDEBRN Cc1cc(C(=O)Nc2nnnn2C)ccc1[N+](=O)[O-] ZINC000000514935 364186776 /nfs/dbraw/zinc/18/67/76/364186776.db2.gz GIDLMHAAQBKNCA-UHFFFAOYSA-N 0 0 262.229 1.063 40 30 CDEBRN C[C@H]1C[C@H](c2cccnc2)N(C(=O)Cn2cnc(C#N)n2)C1 ZINC000331599675 204002179 /nfs/dbraw/zinc/00/21/79/204002179.db2.gz VFBRNBUNFUFKAO-WCQYABFASA-N 0 0 296.334 1.154 40 30 CDEBRN C=C(C)CN1CCN([C@@H]2CCN(c3ccccc3)C2=O)CC1 ZINC000079035343 374759985 /nfs/dbraw/zinc/75/99/85/374759985.db2.gz LAJADQANQOPFTF-QGZVFWFLSA-N 0 0 299.418 1.986 40 30 CDEBRN N#Cc1ccnc(NCCCNc2ccccn2)c1 ZINC000330032088 374838025 /nfs/dbraw/zinc/83/80/25/374838025.db2.gz IAPXRQQECOZPKM-UHFFFAOYSA-N 0 0 253.309 1.684 40 30 CDEBRN CC(C)OCCN1CCN(C(=O)C2(C#N)CCCC2)CC1 ZINC000080482669 374941256 /nfs/dbraw/zinc/94/12/56/374941256.db2.gz RODAGKSPEHOHPB-UHFFFAOYSA-N 0 0 293.411 1.640 40 30 CDEBRN C=CCNC(=O)c1nn(C)c(C)c1Br ZINC000028234178 375216809 /nfs/dbraw/zinc/21/68/09/375216809.db2.gz HGGFWXJXSZBMTI-UHFFFAOYSA-N 0 0 258.119 1.407 40 30 CDEBRN C=CCNC(=O)[C@]1(C)Sc2ccccc2NC1=O ZINC000040773671 378716374 /nfs/dbraw/zinc/71/63/74/378716374.db2.gz ZZFYMUSXVBSPNW-ZDUSSCGKSA-N 0 0 262.334 1.792 40 30 CDEBRN N#Cc1c(N)sc2c1CCN(C(=O)c1ccco1)C2 ZINC000041583235 379399388 /nfs/dbraw/zinc/39/93/88/379399388.db2.gz LFQNKRAQOPJDBH-UHFFFAOYSA-N 0 0 273.317 1.993 40 30 CDEBRN O=C1[C@H]2[C@@H](C(=O)N1/N=C/c1ccc(O)cc1)[C@H]1C=C[C@@H]2CC1 ZINC000002913251 296437512 /nfs/dbraw/zinc/43/75/12/296437512.db2.gz KCHASPZDZJEKBW-HTYHXWPKSA-N 0 0 296.326 1.923 40 30 CDEBRN COC1=CC(C(=S)N2CCOCC2)=CCC1=O ZINC000100584536 260042547 /nfs/dbraw/zinc/04/25/47/260042547.db2.gz DZDVGPJAKUGUBN-XFXZXTDPSA-N 0 0 253.323 1.129 40 30 CDEBRN COc1ccc([C@H](C#N)c2cncc3nncn32)cc1OC ZINC000001099613 169690141 /nfs/dbraw/zinc/69/01/41/169690141.db2.gz PTFHEQCYYDFJSI-NSHDSACASA-N 0 0 295.302 1.797 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](C#N)[C@H]1c1ccc(Cl)cc1 ZINC000242543343 391942905 /nfs/dbraw/zinc/94/29/05/391942905.db2.gz JXIIPOOIDZFKMM-GMTAPVOTSA-N 0 0 255.726 1.990 40 30 CDEBRN C=CCn1c(=O)c2ccccc2nc1SCCO ZINC000005377538 170091068 /nfs/dbraw/zinc/09/10/68/170091068.db2.gz TZWOBPWXGGOZQC-UHFFFAOYSA-N 0 0 262.334 1.667 40 30 CDEBRN O=C(N/C=N\c1cccnc1)[C@H]1COc2ccccc2O1 ZINC000006816636 170246228 /nfs/dbraw/zinc/24/62/28/170246228.db2.gz MGSSUFYEWTYDCT-CQSZACIVSA-N 0 0 283.287 1.698 40 30 CDEBRN CCOC(=O)/C(=C\NC(N)=S)C(=O)c1ccccc1 ZINC000017222323 170730425 /nfs/dbraw/zinc/73/04/25/170730425.db2.gz TYNRKQGSNJMDIX-NTMALXAHSA-N 0 0 278.333 1.150 40 30 CDEBRN CC(C)c1ccc(C(=O)N2CCN(CC#N)CC2)cn1 ZINC000151796092 261055246 /nfs/dbraw/zinc/05/52/46/261055246.db2.gz VUENKEYISIGSNY-UHFFFAOYSA-N 0 0 272.352 1.486 40 30 CDEBRN C=CCc1cc(/C=N/NC(N)=S)cc(OCC)c1O ZINC000059247782 262387729 /nfs/dbraw/zinc/38/77/29/262387729.db2.gz ZJVYUIYTOTUTHY-OVCLIPMQSA-N 0 0 279.365 1.687 40 30 CDEBRN C=CCOC(=O)c1cc(NC)ccc1N1CCOCC1 ZINC000226278365 275432024 /nfs/dbraw/zinc/43/20/24/275432024.db2.gz KXPCDPCPDUXWOR-UHFFFAOYSA-N 0 0 276.336 1.908 40 30 CDEBRN C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1C(=O)C=C(CO)[C@@H]12 ZINC000006654972 276877384 /nfs/dbraw/zinc/87/73/84/276877384.db2.gz NIYXMGSLECQTQT-BPNCWPANSA-N 0 0 260.289 1.312 40 30 biogenic,in-vitro CDEBRN C=CCNC(=S)NNc1ccnc(SC)n1 ZINC000005671366 276903691 /nfs/dbraw/zinc/90/36/91/276903691.db2.gz WQBRUEIOGFYNFH-UHFFFAOYSA-N 0 0 255.372 1.176 40 30 CDEBRN C=CC[C@@]1([C@H](C)C#CCC)C(=O)NC(=O)N(C)C1=O ZINC000001530930 277884783 /nfs/dbraw/zinc/88/47/83/277884783.db2.gz NZXKDOXHBHYTKP-QMTHXVAHSA-N 0 0 262.309 1.307 40 30 fda CDEBRN C=C[C@@H]1OCCC[C@H]1N1C(=O)N[C@@H](CC(C)C)C1=O ZINC000333902866 277902274 /nfs/dbraw/zinc/90/22/74/277902274.db2.gz JBBBXEFVQVJIOM-TUAOUCFPSA-N 0 0 266.341 1.687 40 30 CDEBRN CC(C)(C)OC(=O)NC1(C=O)COC(C)(C)OC1 ZINC000072221353 278424792 /nfs/dbraw/zinc/42/47/92/278424792.db2.gz YZRONBRDHNAYCU-UHFFFAOYSA-N 0 0 259.302 1.232 40 30 CDEBRN CC1=C[C@]2(C)N(C)C(=O)C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069156 281698020 /nfs/dbraw/zinc/69/80/20/281698020.db2.gz UVWVMDKQCPAWMP-YPMHNXCESA-N 0 0 279.303 1.250 40 30 CDEBRN N#Cc1ccccc1-c1ccc(/C=N\NC(N)=S)o1 ZINC000409007038 294969200 /nfs/dbraw/zinc/96/92/00/294969200.db2.gz MKYZSYPLXIXVDH-PXNMLYILSA-N 0 0 270.317 1.985 40 30 CDEBRN O=C1Nc2ccccc2/C1=N\N1C(=O)[C@@H]2C=CC=C[C@H]2C1=O ZINC000012377195 304689534 /nfs/dbraw/zinc/68/95/34/304689534.db2.gz YDORDVNVRIDEHO-NXEZZACHSA-N 0 0 293.282 1.070 40 30 CDEBRN CNC(=S)N/N=C/c1ccccc1OC(C)C ZINC000006538989 482652304 /nfs/dbraw/zinc/65/23/04/482652304.db2.gz MZPIKGGIPIGVLL-RIYZIHGNSA-N 0 0 251.355 1.902 40 30 CDEBRN CC(=O)NC[C@@H]1CN(Cc2cc(C#N)ccc2F)CCO1 ZINC000172183432 534475635 /nfs/dbraw/zinc/47/56/35/534475635.db2.gz WCIOZLIOHLNINQ-CQSZACIVSA-N 0 0 291.326 1.034 40 30 CDEBRN COc1ccc([C@H]2[C@@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218066222 536947926 /nfs/dbraw/zinc/94/79/26/536947926.db2.gz RKXMMDDJIQLZSE-NWDGAFQWSA-N 0 0 276.317 1.239 40 30 CDEBRN CC#CCN(C)S(=O)(=O)c1c[nH]c2ncc(Cl)cc21 ZINC000907213695 627576832 /nfs/dbraw/zinc/57/68/32/627576832.db2.gz RBGPUBSPNLSDJI-UHFFFAOYSA-N 0 0 297.767 1.860 40 30 CDEBRN C=CCc1cc(/C=N/n2cnnc2)cc(OC)c1O ZINC000008109029 342499695 /nfs/dbraw/zinc/49/96/95/342499695.db2.gz IAIFCVJWNMCWKS-FRKPEAEDSA-N 0 0 258.281 1.603 40 30 CDEBRN C=CCOC[C@H]1c2nnn(C)c2CCN1Cc1ccco1 ZINC000096060492 185080586 /nfs/dbraw/zinc/08/05/86/185080586.db2.gz XOPCCTPQVCSMOP-AWEZNQCLSA-N 0 0 288.351 1.710 40 30 CDEBRN C=CCc1cc(/C=N/NC(N)=S)cc(OC)c1O ZINC000008108988 342356361 /nfs/dbraw/zinc/35/63/61/342356361.db2.gz HRLDPZZGHKYZMS-VGOFMYFVSA-N 0 0 265.338 1.296 40 30 CDEBRN CNC(=O)ONC(=N)[C@@H](O)c1ccc(Cl)cc1 ZINC000255188001 345256922 /nfs/dbraw/zinc/25/69/22/345256922.db2.gz IFXIVMCMTOCQBA-QMMMGPOBSA-N 0 0 257.677 1.002 40 30 CDEBRN N#CC1(C(=O)N2CCN(c3ccccc3)CC2)CC1 ZINC000126243282 136546197 /nfs/dbraw/zinc/54/61/97/136546197.db2.gz OCNPVIFRAYTWDB-UHFFFAOYSA-N 0 0 255.321 1.639 40 30 CDEBRN CCCCCCC[C@H](O)CCCC(=O)OC[C@@H](O)CO ZINC000085808811 179176964 /nfs/dbraw/zinc/17/69/64/179176964.db2.gz KCEQGTJBAICOKH-KBPBESRZSA-N 0 0 290.400 1.775 40 30 endogenous,in-man CDEBRN C=CCNC(=S)N/N=C1\c2ccccc2N(CC)C1=O ZINC000107863433 348761620 /nfs/dbraw/zinc/76/16/20/348761620.db2.gz VASFLKKIJMBMQB-FOWTUZBSSA-N 0 0 288.376 1.407 40 30 CDEBRN COC(=O)C1CC(C)(C)N(OC(C)=O)C(C)(C)C1 ZINC000002525826 290929615 /nfs/dbraw/zinc/92/96/15/290929615.db2.gz CEOYQDAGXCYAQM-UHFFFAOYSA-N 0 0 257.330 1.907 40 30 in-vitro CDEBRN C#CCCCCC(=O)N1CCCN(C(=O)C2CC2)CC1 ZINC000158431815 188375625 /nfs/dbraw/zinc/37/56/25/188375625.db2.gz ZVLLUAZTFQMRJU-UHFFFAOYSA-N 0 0 276.380 1.651 40 30 CDEBRN CCO[C@H]1CC[C@H](C(C)=O)C(C#N)(C#N)C1(C#N)C#N ZINC000001568686 355940021 /nfs/dbraw/zinc/94/00/21/355940021.db2.gz UFCOYCYLNQWKCJ-NEPJUHHUSA-N 0 0 270.292 1.458 40 30 CDEBRN CCO[C@H]1CC[C@@H](C(=O)CC)C(C#N)(C#N)C1(C#N)C#N ZINC000001575264 355940130 /nfs/dbraw/zinc/94/01/30/355940130.db2.gz VFTSBKNGFICROJ-AAEUAGOBSA-N 0 0 284.319 1.848 40 30 CDEBRN O=[N+]([O-])c1ccc(OC(F)F)c(/C=N/n2cnnc2)c1 ZINC000003174225 355995623 /nfs/dbraw/zinc/99/56/23/355995623.db2.gz ZDZCAJINHKJYMZ-SYZQJQIISA-N 0 0 283.194 1.670 40 30 CDEBRN COc1ccc(NC2=CC(=O)C(=O)c3ccccc32)nn1 ZINC000001698116 355947519 /nfs/dbraw/zinc/94/75/19/355947519.db2.gz QQLHEWWXBASUQZ-UHFFFAOYSA-N 0 0 281.271 1.704 40 30 CDEBRN CCCCNC1=CC(=O)C(NCCCC)=CC1=O ZINC000100317175 356256836 /nfs/dbraw/zinc/25/68/36/356256836.db2.gz DUZAFCNACLLQPK-UHFFFAOYSA-N 0 0 250.342 1.685 40 30 CDEBRN CCOC(=O)C(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000016932701 356449651 /nfs/dbraw/zinc/44/96/51/356449651.db2.gz LVJPOPBBYFTTPI-KPKJPENVSA-N 0 0 296.239 1.854 40 30 CDEBRN CCOC(=O)[C@@H](NC(C)=O)C(C)N=Nc1ccccc1 ZINC000016968472 356450526 /nfs/dbraw/zinc/45/05/26/356450526.db2.gz GQWCKZYVICZJOZ-RKPNYOAGSA-N 0 0 277.324 1.542 40 30 CDEBRN COCCn1nc(Cc2ccc(C)cc2)c(C#N)c1N ZINC000225837878 359399833 /nfs/dbraw/zinc/39/98/33/359399833.db2.gz KRXZGGJKXFZPIH-UHFFFAOYSA-N 0 0 270.336 1.883 40 30 CDEBRN Cc1c(N)cc(C#N)n1CC(=O)N1CCC(C)CC1 ZINC000225858165 360579514 /nfs/dbraw/zinc/57/95/14/360579514.db2.gz WYSNATRRMMQBJJ-UHFFFAOYSA-N 0 0 260.341 1.509 40 30 CDEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)[C@@H](O)CC[C@@](C)(O)[C@H]3C[C@@H]12 ZINC000013321120 361320481 /nfs/dbraw/zinc/32/04/81/361320481.db2.gz PHYFACKULSRHQU-FIPALRBNSA-N 0 0 266.337 1.406 40 30 CDEBRN C=C(C)C(=O)OCC(COC(=O)C(=C)C)OC(=O)C(=C)C ZINC000001608927 361466937 /nfs/dbraw/zinc/46/69/37/361466937.db2.gz NEBBLNDVSSWJLL-UHFFFAOYSA-N 0 0 296.319 1.713 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2cccc(OC)c2OC)C1=O ZINC000409142404 363923761 /nfs/dbraw/zinc/92/37/61/363923761.db2.gz KHASAVPACINJIB-PKNBQFBNSA-N 0 0 288.303 1.783 40 30 CDEBRN COc1ccccc1/C=C1\S/C(=N/CCO)NC1=O ZINC000618255329 364034079 /nfs/dbraw/zinc/03/40/79/364034079.db2.gz XOIQOIGVZHNMRN-FLIBITNWSA-N 0 0 278.333 1.247 40 30 CDEBRN COc1ccc(C=Nn2c(=O)[nH]c3ccccc3c2=O)cc1 ZINC000409365941 364055386 /nfs/dbraw/zinc/05/53/86/364055386.db2.gz ZTIFMGYGOGUMQK-UHFFFAOYSA-N 0 0 295.298 1.993 40 30 CDEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@@H](O)[C@@H]12 ZINC000015116572 369028333 /nfs/dbraw/zinc/02/83/33/369028333.db2.gz ASZIGQFYGXSPCO-DQBQHTNRSA-N 0 0 266.337 1.574 40 30 biogenic,in-vitro CDEBRN C=C1C(=O)O[C@H]2[C@@H]1CC[C@H](C)[C@@]1(O)CCC(=O)[C@]21C ZINC000006495091 373493720 /nfs/dbraw/zinc/49/37/20/373493720.db2.gz GEUJJEYGSRWXPC-YXBDIRAFSA-N 0 0 264.321 1.614 40 30 CDEBRN N#C[C@]1(N)C[C@H]1S(=O)(=O)c1ccc(Cl)cc1 ZINC000217997329 375774378 /nfs/dbraw/zinc/77/43/78/375774378.db2.gz OXNLFGWCJKMBDZ-NXEZZACHSA-N 0 0 256.714 1.107 40 30 CDEBRN CCc1ccc([C@H]2[C@H](S(=O)(=O)CC)[C@@]2(N)C#N)cc1 ZINC000218438023 375835332 /nfs/dbraw/zinc/83/53/32/375835332.db2.gz QQFSZSFNKUUEIF-MELADBBJSA-N 0 0 278.377 1.371 40 30 CDEBRN C[C@@H]1CCC2(OCCO2)[C@]2(C)C[C@@H](O)C(=O)C=C12 ZINC000104281076 296301790 /nfs/dbraw/zinc/30/17/90/296301790.db2.gz DWUNNTIVEWUSSB-OASPWFOLSA-N 0 0 252.310 1.426 40 30 CDEBRN N#C[C@]12COC(=O)N1[C@@H](Cc1ccccc1)COC2 ZINC000306146005 256842525 /nfs/dbraw/zinc/84/25/25/256842525.db2.gz YZLPRPROYPCMHG-JSGCOSHPSA-N 0 0 258.277 1.342 40 30 CDEBRN NC1O[C@H](c2ccc(Br)cc2)C(=O)C1=O ZINC000103606116 390436758 /nfs/dbraw/zinc/43/67/58/390436758.db2.gz OOWDZHGDEHGPPP-SECBINFHSA-N 0 0 270.082 1.775 40 30 CDEBRN N#Cc1cn(C[C@@H]2CCCO2)cc(Br)c1=O ZINC000096510540 390531430 /nfs/dbraw/zinc/53/14/30/390531430.db2.gz ZGAXXQKZWDACJX-VIFPVBQESA-N 0 0 283.125 1.661 40 30 CDEBRN COc1c(C)c(=O)n2c3ccccc3n(C)c2c1C#N ZINC000001610102 391065989 /nfs/dbraw/zinc/06/59/89/391065989.db2.gz GVJQSRGGTHZXSF-UHFFFAOYSA-N 0 0 267.288 1.980 40 30 CDEBRN COc1cccc(/C=N/NC(=S)NC(C)C)c1OC ZINC000003283963 533389881 /nfs/dbraw/zinc/38/98/81/533389881.db2.gz IJPGYSCZCPQUNZ-RIYZIHGNSA-N 0 0 281.381 1.910 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(C#N)CO)cc1 ZINC000218369098 391366442 /nfs/dbraw/zinc/36/64/42/391366442.db2.gz GYBJZYMZHPDJAM-RBSFLKMASA-N 0 0 293.388 1.652 40 30 CDEBRN CCCNC(=O)C(=O)Nc1nnc(CCC)s1 ZINC000048719694 391478478 /nfs/dbraw/zinc/47/84/78/391478478.db2.gz UXLDGMUGBWFODQ-UHFFFAOYSA-N 0 0 256.331 1.605 40 30 CDEBRN C=CCOC[C@@H]1CC[C@H]2[C@H]1OCCN2C(=O)c1ccc[nH]1 ZINC000253377547 131142234 /nfs/dbraw/zinc/14/22/34/131142234.db2.gz XKYGKYZMSZRJBJ-QEJZJMRPSA-N 0 0 290.363 1.837 40 30 CDEBRN C=C1[C@@H](O)C[C@@H]2[C@H](O)[C@]3(C)CCC(C)(C)[C@@H]3[C@@]12O ZINC000005410982 170095993 /nfs/dbraw/zinc/09/59/93/170095993.db2.gz MSSZYRMGVCIJLX-PIHSVORRSA-N 0 0 252.354 1.472 40 30 CDEBRN Cc1ccccc1NN=C1C(=O)NN=C1C(F)(F)F ZINC000006420897 170199892 /nfs/dbraw/zinc/19/98/92/170199892.db2.gz AJDDMDRZJFPVBN-UHFFFAOYSA-N 0 0 270.214 1.811 40 30 CDEBRN COc1cc(/C=N/n2cnc3ccccc3c2=O)ccc1O ZINC000021361420 171303385 /nfs/dbraw/zinc/30/33/85/171303385.db2.gz JQUWBIQYBMYPOB-GIJQJNRQSA-N 0 0 295.298 1.993 40 30 CDEBRN COc1ccc(C=NN2C(=O)CSC2=S)c(OC)c1 ZINC000038203326 174136825 /nfs/dbraw/zinc/13/68/25/174136825.db2.gz MYZDRQFGPFIZDK-MLPAPPSSSA-N 0 0 296.373 1.898 40 30 CDEBRN C=CCNC(=O)[C@H]1OCC(=O)N(C)[C@@H]1c1cccc(F)c1 ZINC000072241798 176348827 /nfs/dbraw/zinc/34/88/27/176348827.db2.gz CURCLMBIDLDPQR-KGLIPLIRSA-N 0 0 292.310 1.026 40 30 CDEBRN C=CCn1nc(C)c(CCC(=O)N2CCN(C)CC2)c1C ZINC000072243100 176349640 /nfs/dbraw/zinc/34/96/40/176349640.db2.gz YJNYCWOVRWDQPF-UHFFFAOYSA-N 0 0 290.411 1.393 40 30 CDEBRN C=CCNC(=O)N1CCCN(C(=O)CC2CCCC2)CC1 ZINC000078663300 177367625 /nfs/dbraw/zinc/36/76/25/177367625.db2.gz LUYMLTCBICKRJB-UHFFFAOYSA-N 0 0 293.411 1.997 40 30 CDEBRN C1Cc2nonc2/C(=N/N=C2/CCCc3nonc32)C1 ZINC000000291841 275737026 /nfs/dbraw/zinc/73/70/26/275737026.db2.gz KSSDYLFNCPZKGY-MFUUIURDSA-N 0 0 272.268 1.319 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)[C@@H](O)C[C@@H]12 ZINC000085693634 277811925 /nfs/dbraw/zinc/81/19/25/277811925.db2.gz RZUCCKARTVHQBW-USNYESRKSA-N 0 0 264.321 1.733 40 30 CDEBRN N#CCC(=O)N1NC2=C(CCCC2)[C@]1(O)C(F)(F)F ZINC000005008204 294800771 /nfs/dbraw/zinc/80/07/71/294800771.db2.gz WBVQGOPHIMCBSN-XVKPBYJWSA-N 0 0 275.230 1.539 40 30 CDEBRN C[C@H]1C[C@H](NN(C)C)C(C#N)(C#N)[C@@H](C)C1(C#N)C#N ZINC000019172513 300522073 /nfs/dbraw/zinc/52/20/73/300522073.db2.gz HNRKSQOOEKHDGT-SRVKXCTJSA-N 0 0 270.340 1.164 40 30 CDEBRN Cc1ccccc1C1CC(=O)C(=C2NCCN2)C(=O)C1 ZINC000020674351 302094688 /nfs/dbraw/zinc/09/46/88/302094688.db2.gz HSDIJYOWVIQWNV-UHFFFAOYSA-N 0 0 270.332 1.415 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O ZINC000218421430 333132021 /nfs/dbraw/zinc/13/20/21/333132021.db2.gz YCMZQHZMGAQGRY-TUAOUCFPSA-N 0 0 283.736 1.559 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@]1(C#N)C=O ZINC000218544254 333133055 /nfs/dbraw/zinc/13/30/55/333133055.db2.gz UDXWYMJCYDRWFS-UPJWGTAASA-N 0 0 281.308 1.435 40 30 CDEBRN O[C@H](CO/N=C1\CCc2ccccc21)CN1CCOCC1 ZINC000017176518 526283984 /nfs/dbraw/zinc/28/39/84/526283984.db2.gz FOBBIJINXQJVPL-VUAZUDAXSA-N 0 0 290.363 1.047 40 30 CDEBRN N#CCOc1ccc(S(=O)(=O)N2CCCCC2)cc1 ZINC000049418785 526474902 /nfs/dbraw/zinc/47/49/02/526474902.db2.gz CJMDAVZLQVLXGH-UHFFFAOYSA-N 0 0 280.349 1.764 40 30 CDEBRN CCOc1cc(/C=N/NC(N)=S)cc(Cl)c1O ZINC000006656416 528199797 /nfs/dbraw/zinc/19/97/97/528199797.db2.gz WGDMYKDDQXGOIS-WLRTZDKTSA-N 0 0 273.745 1.611 40 30 CDEBRN CCOC(=O)C(=NNc1ccccc1C)C(=O)C#N ZINC001554503649 964982004 /nfs/dbraw/zinc/98/20/04/964982004.db2.gz ZYSNGBXMMWPQIV-FOWTUZBSSA-N 0 0 259.265 1.419 40 30 CDEBRN C[C@@H](C(=O)Nc1cccc(C#N)c1)N1C[C@H](C)O[C@@H](C)C1 ZINC000036383650 361868147 /nfs/dbraw/zinc/86/81/47/361868147.db2.gz ACTAZYQDBWVAMB-AVGNSLFASA-N 0 0 287.363 1.994 40 30 CDEBRN N#Cc1cc(F)ccc1N1CCC(CS(N)(=O)=O)CC1 ZINC000075051109 342307266 /nfs/dbraw/zinc/30/72/66/342307266.db2.gz IONWTFRHAIQYNV-UHFFFAOYSA-N 0 0 297.355 1.202 40 30 CDEBRN OCCN(/N=C/c1ccc2ccccc2c1)C1=NCCN1 ZINC000001645669 355944380 /nfs/dbraw/zinc/94/43/80/355944380.db2.gz PQMPSYFXTCWHIA-XDHOZWIPSA-N 0 0 282.347 1.427 40 30 CDEBRN CCCCCCCNC(=O)C(=O)NCc1ccco1 ZINC000408707207 356089073 /nfs/dbraw/zinc/08/90/73/356089073.db2.gz LDSYDTLIHCFJIK-UHFFFAOYSA-N 0 0 266.341 1.982 40 30 CDEBRN C/C(=N\C(=N)NC#N)c1cc2ccccc2oc1=O ZINC000016136699 356430931 /nfs/dbraw/zinc/43/09/31/356430931.db2.gz KIYILBHBGXAXGX-CAOOACKPSA-N 0 0 254.249 1.607 40 30 CDEBRN CC(=CC(=O)Nc1cccc(Cl)c1C)N=NC(N)N ZINC000017211528 356456638 /nfs/dbraw/zinc/45/66/38/356456638.db2.gz ALBZJEQXIILZJS-IDUWFGFVSA-N 0 0 281.747 1.626 40 30 CDEBRN CC(=O)N=C1NC(=Cc2cc([N+](=O)[O-])ccc2[O-])CN1C ZINC000017221928 356457012 /nfs/dbraw/zinc/45/70/12/356457012.db2.gz OVTDIDJXXXQFFO-BJMVGYQFSA-N 0 0 290.279 1.079 40 30 CDEBRN Cc1cc(N=NCc2ccc3c(c2)OCO3)ncn1 ZINC000023042574 356626289 /nfs/dbraw/zinc/62/62/89/356626289.db2.gz RKALQHHWMDOKIR-OMCISZLKSA-N 0 0 256.265 1.960 40 30 CDEBRN N#Cc1ccc(C(=O)Cn2ccc([N+](=O)[O-])n2)cc1 ZINC000050131369 357231143 /nfs/dbraw/zinc/23/11/43/357231143.db2.gz OLIUZBAQAWLAAP-UHFFFAOYSA-N 0 0 256.221 1.546 40 30 CDEBRN CCOC(=O)c1ccc(C=NN2C(=S)N=NC2C)cc1 ZINC000408864207 363610354 /nfs/dbraw/zinc/61/03/54/363610354.db2.gz XKHHVXJDSZNRJL-RIYZIHGNSA-N 0 0 290.348 1.934 40 30 CDEBRN C=CCNC(=O)C(=O)Nc1ccc(C)cc1Br ZINC000042646276 358963559 /nfs/dbraw/zinc/96/35/59/358963559.db2.gz OLOBFSCULUVVPL-UHFFFAOYSA-N 0 0 297.152 1.998 40 30 CDEBRN CCOC(=O)/C(=N/Nc1ccccc1)N1CCOCC1 ZINC000003155969 359051267 /nfs/dbraw/zinc/05/12/67/359051267.db2.gz KHIQTPHBYLEVKQ-SSZFMOIBSA-N 0 0 277.324 1.307 40 30 CDEBRN COC(=O)N1C(C)=C[C@@H]2C=C[C@H]1C(C#N)(C#N)C2(C#N)C#N ZINC000045069406 291179602 /nfs/dbraw/zinc/17/96/02/291179602.db2.gz JYWGUCJBMKUHHT-RYUDHWBXSA-N 0 0 293.286 1.594 40 30 CDEBRN COc1ccc([C@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225635696 359605389 /nfs/dbraw/zinc/60/53/89/359605389.db2.gz XPGLMNNWRCMFMV-GRYCIOLGSA-N 0 0 254.307 1.021 40 30 CDEBRN COCCOc1ccc(C#N)cc1OCCOC ZINC000034964906 364320956 /nfs/dbraw/zinc/32/09/56/364320956.db2.gz KTOCATSUCSJPCT-UHFFFAOYSA-N 0 0 251.282 1.609 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1ccc2c(c1)OCO2 ZINC000218130378 365035795 /nfs/dbraw/zinc/03/57/95/365035795.db2.gz ZNGLPYVIUIMOSE-KPXOXKRLSA-N 0 0 265.290 1.065 40 30 CDEBRN N#Cc1cc2c(I)[nH]nc2cn1 ZINC000089157544 370128180 /nfs/dbraw/zinc/12/81/80/370128180.db2.gz YVOAGDJCUQUGMF-UHFFFAOYSA-N 0 0 270.033 1.434 40 30 CDEBRN Cc1cc(C=NO)c(C)n1-c1ccc(S(N)(=O)=O)cc1 ZINC000253500380 370224864 /nfs/dbraw/zinc/22/48/64/370224864.db2.gz FJUUHAMASJQFPR-UHFFFAOYSA-N 0 0 293.348 1.550 40 30 CDEBRN CCOP(=O)(Cc1nc(C#N)c(N)o1)OCC ZINC000001647671 370344443 /nfs/dbraw/zinc/34/44/43/370344443.db2.gz KZJQIAKEVUOJKT-UHFFFAOYSA-N 0 0 259.202 1.895 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@H]1C=O ZINC000218587154 373049318 /nfs/dbraw/zinc/04/93/18/373049318.db2.gz VTMKVEAUVVJMLN-AGIUHOORSA-N 0 0 252.335 1.711 40 30 CDEBRN Cc1ccc(S(=O)(=O)N/N=C/c2ccoc2)cc1 ZINC000001579541 373656076 /nfs/dbraw/zinc/65/60/76/373656076.db2.gz ACDKCZVZSMMCKQ-MDWZMJQESA-N 0 0 264.306 1.900 40 30 CDEBRN CS(=O)(=O)[C@H]1[C@@H](c2cccc(Cl)c2)[C@@]1(N)C#N ZINC000218380505 375820611 /nfs/dbraw/zinc/82/06/11/375820611.db2.gz BZERMNYEBIPVMC-VWYCJHECSA-N 0 0 270.741 1.071 40 30 CDEBRN O=C1C(Br)=CC(=CNO)C=C1Br ZINC000014966325 296313469 /nfs/dbraw/zinc/31/34/69/296313469.db2.gz NWAZSJXQHSKZJO-UHFFFAOYSA-N 0 0 294.930 1.989 40 30 CDEBRN C#CCOC(=O)c1cc(-n2cnnc2)ccc1N(C)C ZINC000226279189 130822651 /nfs/dbraw/zinc/82/26/51/130822651.db2.gz ZFBSXMSCEBOKJJ-UHFFFAOYSA-N 0 0 270.292 1.123 40 30 CDEBRN CCC#CC[C@@](O)(Cn1cncn1)C1(Cl)CC1 ZINC000255189587 131144804 /nfs/dbraw/zinc/14/48/04/131144804.db2.gz QWOZLSWZRKWIME-GFCCVEGCSA-N 0 0 253.733 1.584 40 30 CDEBRN COC[C@@]1(C#N)[C@H](S(C)(=O)=O)[C@H]1c1ccc(OC)cc1 ZINC000252516200 392798263 /nfs/dbraw/zinc/79/82/63/392798263.db2.gz QMQSEHIODDQHAI-MGPQQGTHSA-N 0 0 295.360 1.362 40 30 CDEBRN C=CC[NH2+]Cc1cccc(OC)c1OCC(=O)[O-] ZINC000062716944 392802288 /nfs/dbraw/zinc/80/22/88/392802288.db2.gz IYJDDVCKHBQVTQ-UHFFFAOYSA-N 0 0 251.282 1.434 40 30 CDEBRN S=c1[nH]ncn1N=Cc1ccc(N2CCOCC2)cc1 ZINC000005687858 134658416 /nfs/dbraw/zinc/65/84/16/134658416.db2.gz OCVHGOBAFPJDOW-OQLLNIDSSA-N 0 0 289.364 1.659 40 30 CDEBRN COC(OC)(OC)[C@@H](C#N)NC(=O)c1ccc(C)cc1 ZINC000072238728 292080416 /nfs/dbraw/zinc/08/04/16/292080416.db2.gz BLBZLSDUMWQTNE-GFCCVEGCSA-N 0 0 278.308 1.210 40 30 CDEBRN CC(Cc1ccc2c(c1)OCO2)N=Nc1nonc1N ZINC000005621278 170120983 /nfs/dbraw/zinc/12/09/83/170120983.db2.gz WWSSDKBJWMOEPG-VGOFMYFVSA-N 0 0 275.268 1.411 40 30 CDEBRN CCOC(=O)c1ccc(/C(C)=N/NC(N)=S)cc1 ZINC000005836495 170145533 /nfs/dbraw/zinc/14/55/33/170145533.db2.gz NYOVFIKVLXMCRW-RIYZIHGNSA-N 0 0 265.338 1.421 40 30 CDEBRN Cc1cc(C)n(-c2nncn2/N=C/c2ccc(O)cc2O)n1 ZINC000006189297 170181444 /nfs/dbraw/zinc/18/14/44/170181444.db2.gz RKXORMQTRNLEKP-FRKPEAEDSA-N 0 0 298.306 1.374 40 30 CDEBRN CCOC(=O)CC(=O)CSc1nc(C)ccc1C#N ZINC000006366091 170195627 /nfs/dbraw/zinc/19/56/27/170195627.db2.gz HUQOBXHOJKMLLX-UHFFFAOYSA-N 0 0 278.333 1.876 40 30 CDEBRN COC(=O)CC(=O)CSc1nc(C)ccc1C#N ZINC000006897844 170253842 /nfs/dbraw/zinc/25/38/42/170253842.db2.gz XOQLKYVNNMTHCT-UHFFFAOYSA-N 0 0 264.306 1.486 40 30 CDEBRN Cc1nn(C)c(C)c1/C=N/NS(=O)(=O)c1ccccc1 ZINC000007781980 170301998 /nfs/dbraw/zinc/30/19/98/170301998.db2.gz WYWJWBTXYCRUBQ-NTEUORMPSA-N 0 0 292.364 1.349 40 30 CDEBRN C=CCn1c(=O)c2c(OCCC)ccnc2n(C)c1=O ZINC000009571967 170381716 /nfs/dbraw/zinc/38/17/16/170381716.db2.gz IEEAASQSYCFMSW-UHFFFAOYSA-N 0 0 275.308 1.070 40 30 CDEBRN C=CCn1nnc(NC(=O)c2cccc(C)c2OC)n1 ZINC000010010747 170394886 /nfs/dbraw/zinc/39/48/86/170394886.db2.gz BMHARHQAIIAEIZ-UHFFFAOYSA-N 0 0 273.296 1.428 40 30 CDEBRN COc1cc(/C=N\NC(N)=S)ccc1OC(C)C ZINC000020164045 171040485 /nfs/dbraw/zinc/04/04/85/171040485.db2.gz PEOFKPXARTZUOT-AUWJEWJLSA-N 0 0 267.354 1.650 40 30 CDEBRN CC(=O)NCCNc1nc2cc3c(cc2cc1C#N)OCO3 ZINC000035312146 172122902 /nfs/dbraw/zinc/12/29/02/172122902.db2.gz OHVLMPJCOYIMSR-UHFFFAOYSA-N 0 0 298.302 1.383 40 30 CDEBRN C#Cc1cccc(NC(=O)NCc2nnc3n2CCC3)c1 ZINC000043984358 175134652 /nfs/dbraw/zinc/13/46/52/175134652.db2.gz QSHMYYWOFGKPQY-UHFFFAOYSA-N 0 0 281.319 1.527 40 30 CDEBRN C[C@H](CC#N)n1cc(I)cn1 ZINC000070677617 176001145 /nfs/dbraw/zinc/00/11/45/176001145.db2.gz SLRFMVSJIPJIQC-ZCFIWIBFSA-N 0 0 261.066 1.962 40 30 CDEBRN CNC(=O)c1cccc(CCNc2ccc(C#N)cn2)c1 ZINC000077229294 177236412 /nfs/dbraw/zinc/23/64/12/177236412.db2.gz NDSPUVYRHRLOTR-UHFFFAOYSA-N 0 0 280.331 1.967 40 30 CDEBRN Cc1cccc2c1=C(C#N)N(C(=O)c1ccccc1)CC=2 ZINC000498050760 268057254 /nfs/dbraw/zinc/05/72/54/268057254.db2.gz PDTWTQDRQWPYGI-UHFFFAOYSA-N 0 0 274.323 1.563 40 30 CDEBRN C#CCNC(=O)C[C@@H]1C[C@@H](C(C)C)[C@H](CO)C=C1C ZINC000030882702 276785657 /nfs/dbraw/zinc/78/56/57/276785657.db2.gz GNCUAKVSRXKUKH-KKUMJFAQSA-N 0 0 263.381 1.973 40 30 biogenic,in-vitro CDEBRN CN1OC(C#N)(C#N)C(C#N)(C#N)[C@@H]1c1ccccc1 ZINC000005179321 290316199 /nfs/dbraw/zinc/31/61/99/290316199.db2.gz WIGIDUPQAQIQPW-LBPRGKRZSA-N 0 0 263.260 1.424 40 30 CDEBRN N#Cc1ccc(N2C(=O)[C@@H]3[C@@H]4C=C[C@@H](C4)[C@@H]3C2=O)cc1 ZINC000004156408 294920095 /nfs/dbraw/zinc/92/00/95/294920095.db2.gz NLTQCKKCLYXEFD-WVKUQDAKSA-N 0 0 264.284 1.870 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](S(=O)(=O)CC)[C@]2(C#N)C=O)cc1 ZINC000218494566 333132724 /nfs/dbraw/zinc/13/27/24/333132724.db2.gz NEQHQCNJQXPKQZ-RBSFLKMASA-N 0 0 291.372 1.858 40 30 CDEBRN C=C1C(=O)O[C@@H]2CC(C)=C([C@H](C)CCCO)[C@H](O)[C@H]12 ZINC000253369302 534448945 /nfs/dbraw/zinc/44/89/45/534448945.db2.gz ASZIGQFYGXSPCO-GFCLTOETSA-N 0 0 266.337 1.574 40 30 biogenic,in-vitro CDEBRN COC(=O)C(N=Nc1ccccc1Br)C(C)=O ZINC000105250557 1174699372 /nfs/dbraw/zinc/69/93/72/1174699372.db2.gz FDLFLGZWFYURFO-GXDHUFHOSA-N 0 0 299.124 1.979 40 30 CDEBRN O=C1N=c2ccccc2=C1N/N=C\C=C\c1ccccc1 ZINC000035254227 1165649520 /nfs/dbraw/zinc/64/95/20/1165649520.db2.gz KHZYBGQUSBZTPE-YKYHQJSKSA-N 0 0 275.311 1.243 40 30 CDEBRN N#Cc1nncn1CC(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000052634212 362553526 /nfs/dbraw/zinc/55/35/26/362553526.db2.gz UBKIDXACHIWMLX-UHFFFAOYSA-N 0 0 295.224 1.807 40 30 CDEBRN COC(=O)C1=C(N)OC2=C(C(=O)CCC2)[C@@H]1c1ccco1 ZINC000409137424 290926003 /nfs/dbraw/zinc/92/60/03/290926003.db2.gz WHRQCKYYRYSJGN-LBPRGKRZSA-N 0 0 289.287 1.744 40 30 CDEBRN CC(=O)C(=CNC(=[NH2+])[S-])C(=O)Nc1ccccc1 ZINC000016958451 356449377 /nfs/dbraw/zinc/44/93/77/356449377.db2.gz CODQKCKPWIDMBP-YFHOEESVSA-N 0 0 263.322 1.343 40 30 CDEBRN CC(C)=NN(C)/C=N/S(=O)(=O)c1ccccc1 ZINC000017131192 356454801 /nfs/dbraw/zinc/45/48/01/356454801.db2.gz PBAVEWGLZKVQDJ-FMIVXFBMSA-N 0 0 253.327 1.731 40 30 CDEBRN CC(CO)(CO)/N=C/c1cc(Br)ccc1O ZINC000018164491 356468250 /nfs/dbraw/zinc/46/82/50/356468250.db2.gz ZZQDEJDJOJUBIZ-WLRTZDKTSA-N 0 0 288.141 1.317 40 30 CDEBRN Cc1cc(C#N)ccc1Oc1ccc2nnnn2n1 ZINC000060349581 357274987 /nfs/dbraw/zinc/27/49/87/357274987.db2.gz SBZXIFLNXDYFAU-UHFFFAOYSA-N 0 0 252.237 1.492 40 30 CDEBRN O=C(C(=C1NCCN1)n1ccnc1)c1ccc(Cl)cc1 ZINC000000096975 358036654 /nfs/dbraw/zinc/03/66/54/358036654.db2.gz QFZOCNBBAQLPGI-UHFFFAOYSA-N 0 0 288.738 1.738 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2cccc(F)c2)[C@H]1C=O ZINC000218654718 359061430 /nfs/dbraw/zinc/06/14/30/359061430.db2.gz OIYBGDGTVSIQFH-WOPDTQHZSA-N 0 0 256.298 1.541 40 30 CDEBRN CC(=O)C1=C(O)C(=O)N[C@@H]1c1ccccc1Cl ZINC000000276762 361652795 /nfs/dbraw/zinc/65/27/95/361652795.db2.gz WGDSNJCYWWYCNW-SNVBAGLBSA-N 0 0 251.669 1.912 40 30 CDEBRN C=CCNC(=O)c1cccc(NS(=O)(=O)CC)c1 ZINC000029546451 364900009 /nfs/dbraw/zinc/90/00/09/364900009.db2.gz YKDKAISWRJXYJG-UHFFFAOYSA-N 0 0 268.338 1.364 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](C#N)[C@@H]1c1cccc(Cl)c1 ZINC000218461394 375842777 /nfs/dbraw/zinc/84/27/77/375842777.db2.gz JIEDYNHMGZVSPH-GARJFASQSA-N 0 0 255.726 1.990 40 30 CDEBRN Cc1cc([C@H]2CCCN(C(=O)N[C@H]3[C@@H]4COC[C@@H]43)C2)[nH]n1 ZINC000328677895 375925811 /nfs/dbraw/zinc/92/58/11/375925811.db2.gz AVIIFOHEYGMOGI-CIQGVGRVSA-N 0 0 290.367 1.456 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](C=O)[C@H]1c1ccc(F)cc1 ZINC000242723009 256698141 /nfs/dbraw/zinc/69/81/41/256698141.db2.gz YBBDUTHAQPKKSK-QJPTWQEYSA-N 0 0 256.298 1.541 40 30 CDEBRN COc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(C)(=O)=O)cc1 ZINC000225635640 256700187 /nfs/dbraw/zinc/70/01/87/256700187.db2.gz XPGLMNNWRCMFMV-IJLUTSLNSA-N 0 0 254.307 1.021 40 30 CDEBRN CC[C@@H](/C(=N/[O-])c1ccc(N)cc1)S(=O)(=O)CC ZINC000096524599 390538956 /nfs/dbraw/zinc/53/89/56/390538956.db2.gz IZWZTVVHGWWKJE-DLGQCPFBSA-N 0 0 270.354 1.660 40 30 CDEBRN C/C(=N/OC(=O)N[C@@]1(C)CCS(=O)(=O)C1)C1CC1 ZINC000210016934 533415429 /nfs/dbraw/zinc/41/54/29/533415429.db2.gz QRRGKVURBYYCQK-LFTLCWSBSA-N 0 0 274.342 1.076 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@H](c2ccc(Cl)cc2)C1(C#N)C#N ZINC000218318181 130767877 /nfs/dbraw/zinc/76/78/77/130767877.db2.gz CXCDZQGYXJZECS-WDEREUQCSA-N 0 0 280.736 1.884 40 30 CDEBRN C=CCOC[C@@H]1CC[C@@H]2[C@H]1OCCN2C(=O)[C@H]1CCCO1 ZINC000253372852 131141892 /nfs/dbraw/zinc/14/18/92/131141892.db2.gz GYTRXQOGFDTBMO-YJNKXOJESA-N 0 0 295.379 1.374 40 30 CDEBRN CCc1ccc([C@@H]2[C@@H](C=O)[C@H]2S(=O)(=O)CC)cc1 ZINC000242464018 393127426 /nfs/dbraw/zinc/12/74/26/393127426.db2.gz DSMSPQXUFBDYJH-MGPQQGTHSA-N 0 0 266.362 1.965 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@@]1(C#N)CO ZINC000225651076 393196854 /nfs/dbraw/zinc/19/68/54/393196854.db2.gz ZYYLIJAKLBWQIW-IJLUTSLNSA-N 0 0 285.752 1.353 40 30 CDEBRN N#Cc1ccc(N2CCOCC2=O)cc1C(F)(F)F ZINC000228953727 397607459 /nfs/dbraw/zinc/60/74/59/397607459.db2.gz YKFNVHJOLCIFSF-UHFFFAOYSA-N 0 0 270.210 1.940 40 30 CDEBRN C/C(=N\NC(N)=S)c1ccc(OC(F)F)cc1 ZINC000005517018 170107066 /nfs/dbraw/zinc/10/70/66/170107066.db2.gz CBAOFFAMLRFUBT-MKMNVTDBSA-N 0 0 259.281 1.845 40 30 CDEBRN N#Cc1ccc(C=NN2C(=O)CSC2=S)cc1 ZINC000033406661 171790361 /nfs/dbraw/zinc/79/03/61/171790361.db2.gz ZQJJRDCQUHZHIE-MLPAPPSSSA-N 0 0 261.331 1.752 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@]1(O)CO ZINC000035454903 172206978 /nfs/dbraw/zinc/20/69/78/172206978.db2.gz YMOQABSTCGJNMC-UXOAXIEHSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN CC(C)(C)OC(=O)N1CCC[C@@H](OC[C@H]2CO2)C1 ZINC000036473668 172637821 /nfs/dbraw/zinc/63/78/21/172637821.db2.gz YMJFIHFOWRJTCX-MNOVXSKESA-N 0 0 257.330 1.801 40 30 CDEBRN CC(=O)/N=C1\NC(=O)/C(=C\c2ccccc2Cl)N1C ZINC000005851603 260020492 /nfs/dbraw/zinc/02/04/92/260020492.db2.gz QFCCHNZINWRSPJ-YRNVUSSQSA-N 0 0 277.711 1.645 40 30 CDEBRN COc1cc(OC)cc(C(=O)N[C@@H]2CCN(C(N)=O)C2)c1 ZINC000330775508 264034924 /nfs/dbraw/zinc/03/49/24/264034924.db2.gz SFLRHHHGUFYLKL-SNVBAGLBSA-N 0 0 293.323 1.575 40 30 CDEBRN O=c1[nH]c2ccccc2c(=O)n1N=Cc1ccccn1 ZINC000409354909 280391927 /nfs/dbraw/zinc/39/19/27/280391927.db2.gz ANRXUAPKWROQJS-UHFFFAOYSA-N 0 0 266.260 1.379 40 30 CDEBRN NC(=O)[C@@]1(c2ccccn2)O[C@H]1c1ccc(F)cc1 ZINC000000162523 295140900 /nfs/dbraw/zinc/14/09/00/295140900.db2.gz SXXUZNQDFMJVOX-JSGCOSHPSA-N 0 0 258.252 1.673 40 30 CDEBRN CS(=O)(=O)[C@@H]1[C@@H](c2ccc(Cl)cc2)[C@]1(C#N)C=O ZINC000218421263 333111593 /nfs/dbraw/zinc/11/15/93/333111593.db2.gz YCMZQHZMGAQGRY-UTUOFQBUSA-N 0 0 283.736 1.559 40 30 CDEBRN CC1=NN(c2ccc(C)cc2)C(=O)C1=CNCCO ZINC000068603106 520893348 /nfs/dbraw/zinc/89/33/48/520893348.db2.gz BMQDCQRDTBOYRF-GULXKOIASA-N 0 0 259.309 1.397 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc3c(c2)OCO3)C1=O ZINC000409149028 526406021 /nfs/dbraw/zinc/40/60/21/526406021.db2.gz WBGGHYJSGXSKIA-UXBLZVDNSA-N 0 0 272.260 1.494 40 30 CDEBRN C#C[C@H](NC(=O)NCCOC1CCCC1)C(C)C ZINC000225591385 527392402 /nfs/dbraw/zinc/39/24/02/527392402.db2.gz CYPIMMOPPOKDMN-ZDUSSCGKSA-N 0 0 252.358 1.903 40 30 CDEBRN CCCCCN1c2ccccc2/C(=N/NC(N)=S)C1=O ZINC000046084993 1166301180 /nfs/dbraw/zinc/30/11/80/1166301180.db2.gz MIGMEAPKKHDRNR-VBKFSLOCSA-N 0 0 290.392 1.761 40 30 CDEBRN O=C([O-])c1cccc(NC(=O)C2C[C@H](S)C[NH2+]2)c1 ZINC001560411695 960943279 /nfs/dbraw/zinc/94/32/79/960943279.db2.gz WMOZNZDJTXXSOM-VIFPVBQESA-N 0 0 265.314 1.147 40 30 CDEBRN Cc1nc(Nc2ccc(C#N)nc2)cc([C@@H]2COCCN2)n1 ZINC000585289284 342258756 /nfs/dbraw/zinc/25/87/56/342258756.db2.gz HHFPSWYDXWETBT-AWEZNQCLSA-N 0 0 296.334 1.456 40 30 CDEBRN CN(C)c1ccc(N2CC(=O)S/C2=N/C#N)cc1 ZINC000012414047 282291108 /nfs/dbraw/zinc/29/11/08/282291108.db2.gz LWJJPBBMFCGRGW-WYMLVPIESA-N 0 0 260.322 1.669 40 30 CDEBRN CCc1nn2c(nnc(C#N)c2N)c1-c1ccccc1OC ZINC000102004566 185766562 /nfs/dbraw/zinc/76/65/62/185766562.db2.gz OVTBTNWJHITPEB-UHFFFAOYSA-N 0 0 294.318 1.647 40 30 CDEBRN C=CCOc1ccc(Oc2nc(C)cc(OC)n2)nn1 ZINC000004132750 363193685 /nfs/dbraw/zinc/19/36/85/363193685.db2.gz JCZYJCAPWAZWSJ-UHFFFAOYSA-N 0 0 274.280 1.941 40 30 CDEBRN CC#CCNC(=O)[C@@H]1CCCC[C@H]1C(=O)NCC#CC ZINC000154458732 188143238 /nfs/dbraw/zinc/14/32/38/188143238.db2.gz OHFWWEVZNHDFHQ-ZIAGYGMSSA-N 0 0 274.364 1.072 40 30 CDEBRN CCOc1ccccc1C(=O)C=C(O)C(=O)OC ZINC000100969337 356624392 /nfs/dbraw/zinc/62/43/92/356624392.db2.gz GUTUYHSYCBJNSL-FLIBITNWSA-N 0 0 250.250 1.883 40 30 CDEBRN CC(=O)ON=C(C)C(=NOC(C)=O)c1ccccc1 ZINC000408847131 363586755 /nfs/dbraw/zinc/58/67/55/363586755.db2.gz ZRMZLDFKNKDPGA-UHFFFAOYSA-N 0 0 262.265 1.893 40 30 CDEBRN Cc1nccn1CCCCn1c(C)nc(C#N)c1C#N ZINC000135480357 358971703 /nfs/dbraw/zinc/97/17/03/358971703.db2.gz QPCWDCURPYOTBA-UHFFFAOYSA-N 0 0 268.324 1.920 40 30 CDEBRN CC(=O)/C(=C/NC(N)=S)C(=O)Nc1ccccc1C ZINC000104301741 358954810 /nfs/dbraw/zinc/95/48/10/358954810.db2.gz UQSQTOQWJFPOQF-YFHOEESVSA-N 0 0 277.349 1.240 40 30 CDEBRN COc1ccc(/N=C/c2ccc(OCC(N)=O)cc2)cn1 ZINC000018088009 359354756 /nfs/dbraw/zinc/35/47/56/359354756.db2.gz XFYCXABRPLEHNJ-CAOOACKPSA-N 0 0 285.303 1.705 40 30 CDEBRN C[C@@H]1CNC(=CC(=O)C=Cc2ccccc2)C(=O)N1 ZINC000103815380 364727571 /nfs/dbraw/zinc/72/75/71/364727571.db2.gz YRXGDBVKCXKTDH-AIJNYDBCSA-N 0 0 256.305 1.261 40 30 CDEBRN N#Cc1cccc(C(=O)N2CC(Oc3nccs3)C2)c1 ZINC000208029778 189686426 /nfs/dbraw/zinc/68/64/26/189686426.db2.gz BVFYHTJSCGZZHM-UHFFFAOYSA-N 0 0 285.328 1.918 40 30 CDEBRN COC[C@]1(C#N)[C@H](c2cccc(F)c2)[C@@H]1S(C)(=O)=O ZINC000218397237 367168539 /nfs/dbraw/zinc/16/85/39/367168539.db2.gz FGYVMJAPKNTLHT-FRRDWIJNSA-N 0 0 283.324 1.492 40 30 CDEBRN CCS(=O)(=O)C1(C#N)CCN(Cc2ccccc2)CC1 ZINC000217927675 367259688 /nfs/dbraw/zinc/25/96/88/367259688.db2.gz BPWUKCVRFSUJFX-UHFFFAOYSA-N 0 0 292.404 1.979 40 30 CDEBRN CCc1nsc(N2CCCN(CC#N)CC2)n1 ZINC000076184920 374045647 /nfs/dbraw/zinc/04/56/47/374045647.db2.gz PUENEVMHPYRNGS-UHFFFAOYSA-N 0 0 251.359 1.136 40 30 CDEBRN N#Cc1cccc(C(=O)N2CC[C@@H](Oc3cccnn3)C2)c1 ZINC000225413535 374325950 /nfs/dbraw/zinc/32/59/50/374325950.db2.gz SFGWKJKCRGXCBG-CQSZACIVSA-N 0 0 294.314 1.642 40 30 CDEBRN CC(=O)N[C@H](C)C(=O)N[C@@H](C#N)c1ccccc1C ZINC000079049713 374762057 /nfs/dbraw/zinc/76/20/57/374762057.db2.gz FUVSNOUNCXPCTE-MFKMUULPSA-N 0 0 259.309 1.201 40 30 CDEBRN COc1ccc(CN=NC(N)=S)cc1[N+](=O)[O-] ZINC000019792988 374792108 /nfs/dbraw/zinc/79/21/08/374792108.db2.gz WIARQFBMZHJYJL-WZUFQYTHSA-N 0 0 254.271 1.182 40 30 CDEBRN N#Cc1cc(N)c(N2CCOCC2)n1Cc1ccccc1 ZINC000225868643 375221304 /nfs/dbraw/zinc/22/13/04/375221304.db2.gz LSUHJLWJEBCMTF-UHFFFAOYSA-N 0 0 282.347 1.827 40 30 CDEBRN C=CCNC(=O)COc1ccn(-c2ccccc2)n1 ZINC000226853625 375403113 /nfs/dbraw/zinc/40/31/13/375403113.db2.gz FEHZTPMRTKADQO-UHFFFAOYSA-N 0 0 257.293 1.553 40 30 CDEBRN CCOC[C@@]1(C#N)[C@H](c2ccccc2)[C@@H]1S(C)(=O)=O ZINC000218009570 375776260 /nfs/dbraw/zinc/77/62/60/375776260.db2.gz WVEDPEDNPMUKOU-RDBSUJKOSA-N 0 0 279.361 1.743 40 30 CDEBRN Cc1noc2ncc(S(=O)(=O)OCC(F)(F)F)cc12 ZINC000072067299 390236652 /nfs/dbraw/zinc/23/66/52/390236652.db2.gz HZTFKUJCWWVHOH-UHFFFAOYSA-N 0 0 296.226 1.799 40 30 CDEBRN NC(=S)NN=Cc1nc2cc(Cl)ccc2[nH]1 ZINC000104104344 390484159 /nfs/dbraw/zinc/48/41/59/390484159.db2.gz LIRDWOLOCLYALM-QCDXTXTGSA-N 0 0 253.718 1.383 40 30 CDEBRN C=CCOCc1nnn2c1CN(Cc1ccccn1)CCC2 ZINC000096256054 390984387 /nfs/dbraw/zinc/98/43/87/390984387.db2.gz ZRCUFFASCYCHMC-UHFFFAOYSA-N 0 0 299.378 1.782 40 30 CDEBRN O=S1(=O)C=CC(N/N=C/c2ccc3ccccc3n2)=C1 ZINC000001592652 296475681 /nfs/dbraw/zinc/47/56/81/296475681.db2.gz SMZQHTKYOFCVEP-OQLLNIDSSA-N 0 0 285.328 1.942 40 30 CDEBRN CC(=O)Nc1cc2c(cc1N)-c1ccccc1/C2=N/N ZINC000004825280 170024301 /nfs/dbraw/zinc/02/43/01/170024301.db2.gz LNWOTXRCGGBDEC-CYVLTUHYSA-N 0 0 266.304 1.919 40 30 CDEBRN CCCCOCCOCCOCCOC[C@@H]1CO1 ZINC000005420277 170097332 /nfs/dbraw/zinc/09/73/32/170097332.db2.gz CVVHSWBUEPVIEJ-CYBMUJFWSA-N 0 0 262.346 1.252 40 30 CDEBRN COC(=O)C=C(C)NNc1ccc([N+](=O)[O-])cc1 ZINC000005479919 170103424 /nfs/dbraw/zinc/10/34/24/170103424.db2.gz NTLPGKNLELKALA-WQLSENKSSA-N 0 0 251.242 1.946 40 30 CDEBRN CC(C)C(=O)NC(=S)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000005732331 170135069 /nfs/dbraw/zinc/13/50/69/170135069.db2.gz PRNRQLPEROJQHH-UHFFFAOYSA-N 0 0 292.320 1.935 40 30 CDEBRN C=CCNC(=S)Nc1ccc(C(=O)N(C)C)cc1 ZINC000014569350 170638073 /nfs/dbraw/zinc/63/80/73/170638073.db2.gz JVNAQCIBDMIIHV-UHFFFAOYSA-N 0 0 263.366 1.861 40 30 CDEBRN CS/C(Cl)=N\C(=O)C(=O)/N=C(\Cl)SC ZINC000017126491 170726175 /nfs/dbraw/zinc/72/61/75/170726175.db2.gz YLCIFVGKSQWKAQ-VTBWALSUSA-N 0 0 273.166 1.955 40 30 CDEBRN CN(C)c1ccc(/C=N\n2cnnc2)cc1[N+](=O)[O-] ZINC000032110925 171703346 /nfs/dbraw/zinc/70/33/46/171703346.db2.gz XXGKIAWLEUYHAV-NSIKDUERSA-N 0 0 260.257 1.135 40 30 CDEBRN CCOc1cc(/C=N\N=C2\NC(=O)CS2)ccc1O ZINC000045008540 175289060 /nfs/dbraw/zinc/28/90/60/175289060.db2.gz VDBXTFAKXAACPL-MLPAPPSSSA-N 0 0 279.321 1.344 40 30 CDEBRN CN1c2ccc([N+](=O)[O-])cc2C(=NNc2ccccn2)C1=O ZINC000101014344 277216653 /nfs/dbraw/zinc/21/66/53/277216653.db2.gz NDXKAYFEBCBGAW-GHRIWEEISA-N 0 0 297.274 1.782 40 30 CDEBRN COC[C@@H]1C(=O)O[C@H]2[C@H]3O[C@@]3(C)CCC=C(C)C[C@@H](O)[C@H]12 ZINC001534690782 969507343 /nfs/dbraw/zinc/50/73/43/969507343.db2.gz GWOYOLOMLHIMNI-YNNRSFFJSA-N 0 0 296.363 1.439 40 30 CDEBRN C=CCN1CCC2(CCN(C(=O)N(C)C)CC2)C1=O ZINC000096046839 185072490 /nfs/dbraw/zinc/07/24/90/185072490.db2.gz MCHXWFUIZLDMHZ-UHFFFAOYSA-N 0 0 265.357 1.169 40 30 CDEBRN Cn1nc(Cn2cccc2)c2c1CN(C(=O)CC#N)C2 ZINC000096084481 185092609 /nfs/dbraw/zinc/09/26/09/185092609.db2.gz QTCMMCBRAIRRIM-UHFFFAOYSA-N 0 0 269.308 1.026 40 30 CDEBRN C=CCN1C(=O)CC[C@@H]2[C@H]1CCN2C(=O)c1cccnc1 ZINC000096083143 185092646 /nfs/dbraw/zinc/09/26/46/185092646.db2.gz FRUKCUHIRGGIDV-ZIAGYGMSSA-N 0 0 285.347 1.473 40 30 CDEBRN CCOC(=O)C(Sc1nc(C)ccc1C#N)=C(C)O ZINC000004451112 363243455 /nfs/dbraw/zinc/24/34/55/363243455.db2.gz KFHKMUKEZFIJBE-LLVKDONJSA-N 0 0 278.333 1.875 40 30 CDEBRN NC(=O)C(=NNc1ncnc2ccccc21)c1cccs1 ZINC000004536991 363248684 /nfs/dbraw/zinc/24/86/84/363248684.db2.gz MPNYLXSXFVAZLV-LDADJPATSA-N 0 0 297.343 1.993 40 30 CDEBRN C#CCOc1ccc(/C=N/NC(=S)NC)cc1OC ZINC000408718611 356107144 /nfs/dbraw/zinc/10/71/44/356107144.db2.gz JBOYJVBFQFVDBW-OQLLNIDSSA-N 0 0 277.349 1.135 40 30 CDEBRN C=CCNC(=O)C(=O)NCc1ccccc1OC(C)C ZINC000408708004 356088208 /nfs/dbraw/zinc/08/82/08/356088208.db2.gz NDJJWXYIGSEIMF-UHFFFAOYSA-N 0 0 276.336 1.392 40 30 CDEBRN C=CCn1c(NN)nc2sc(C)c(C)c2c1=O ZINC000036644133 356370540 /nfs/dbraw/zinc/37/05/40/356370540.db2.gz GCGCAJMRJOUHTB-UHFFFAOYSA-N 0 0 250.327 1.546 40 30 CDEBRN N#CNC(=N)NC(=O)C=CC=Cc1ccc(Cl)cc1 ZINC000016892031 356448803 /nfs/dbraw/zinc/44/88/03/356448803.db2.gz XCVDKNVIGXOIHY-CCAGOZQPSA-N 0 0 274.711 1.821 40 30 CDEBRN Cn1ccnc1N1CCN(c2ccc(C#N)cc2F)CC1 ZINC000075053042 366419024 /nfs/dbraw/zinc/41/90/24/366419024.db2.gz RLNBIGUAFAMJEE-UHFFFAOYSA-N 0 0 285.326 1.757 40 30 CDEBRN COc1ccc2c(c1)[nH]cc(NC(=O)NCC#N)c2=O ZINC000013566023 366478043 /nfs/dbraw/zinc/47/80/43/366478043.db2.gz NIMKQOFOKANBBC-UHFFFAOYSA-N 0 0 272.264 1.182 40 30 CDEBRN CC(C)(C#N)Nc1nc(Cl)nc(NC2CC2)n1 ZINC000002010417 359467051 /nfs/dbraw/zinc/46/70/51/359467051.db2.gz WUZNHSBFPPFULJ-UHFFFAOYSA-N 0 0 252.709 1.813 40 30 CDEBRN C=CCNC(=O)[C@@H](CC)N(c1ccccc1)S(C)(=O)=O ZINC000013710945 361340747 /nfs/dbraw/zinc/34/07/47/361340747.db2.gz MWUURYPTAUELSK-CYBMUJFWSA-N 0 0 296.392 1.533 40 30 CDEBRN C=CCNC(=S)Nc1ccc2nc[nH]c(=O)c2c1 ZINC000408993078 363807473 /nfs/dbraw/zinc/80/74/73/363807473.db2.gz BZHWAPHERIPGMW-UHFFFAOYSA-N 0 0 260.322 1.808 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2cccc(OC)c2)C1=O ZINC000409139544 363925032 /nfs/dbraw/zinc/92/50/32/363925032.db2.gz OBSZCJCRLQHYPY-FMIVXFBMSA-N 0 0 258.277 1.774 40 30 CDEBRN CCCc1nn2c(nc(=O)cc2NC(C)=O)s1 ZINC000100925448 364260646 /nfs/dbraw/zinc/26/06/46/364260646.db2.gz PTXCMGAFXGRZPA-YRNVUSSQSA-N 0 0 252.299 1.380 40 30 CDEBRN Cc1c(C#N)c2nc3ccccc3n2c(=O)c1=CNCCO ZINC000003026024 291486259 /nfs/dbraw/zinc/48/62/59/291486259.db2.gz DOUSMCTWFMAOKU-GIJQJNRQSA-N 0 0 294.314 1.784 40 30 CDEBRN Cc1cc(C)c(C#N)c(N2CCC[C@H](C(N)=O)C2)n1 ZINC000026440502 370555634 /nfs/dbraw/zinc/55/56/34/370555634.db2.gz HFDOKSUVZCEHFV-NSHDSACASA-N 0 0 258.325 1.272 40 30 CDEBRN O=[N+]([O-])c1ccc(-n2cccc2/C=N/n2cnnc2)cc1 ZINC000000139118 373089549 /nfs/dbraw/zinc/08/95/49/373089549.db2.gz CIUCOPGBPPQZGC-LZYBPNLTSA-N 0 0 282.263 1.859 40 30 CDEBRN N#Cc1nccnc1O[C@H]1CCN(C(=O)[C@H]2CC=CCC2)C1 ZINC000225801225 375209088 /nfs/dbraw/zinc/20/90/88/375209088.db2.gz SMWFVFXVUYZPGO-STQMWFEESA-N 0 0 298.346 1.684 40 30 CDEBRN CCOC(=O)c1sc(NC(=O)COC)c(C#N)c1C ZINC000000148286 169554356 /nfs/dbraw/zinc/55/43/56/169554356.db2.gz ZPWCRHGTLMYOMY-UHFFFAOYSA-N 0 0 282.321 1.690 40 30 CDEBRN CCOc1cc(OCC)cc(C(=O)Nc2nnnn2C)c1 ZINC000000514927 169660101 /nfs/dbraw/zinc/66/01/01/169660101.db2.gz JAIKDSAFQMGPTC-UHFFFAOYSA-N 0 0 291.311 1.644 40 30 CDEBRN C=CCO[C@H]1CN(C(=O)c2ccsc2)[C@@H]2COC[C@H]12 ZINC000096185006 256804985 /nfs/dbraw/zinc/80/49/85/256804985.db2.gz ROMSBEPHCZMTFE-XQQFMLRXSA-N 0 0 279.361 1.790 40 30 CDEBRN C=CCN1CC[C@]2(CCCN(Cc3nccn3C)C2)C1=O ZINC000096224108 390983338 /nfs/dbraw/zinc/98/33/38/390983338.db2.gz ALCSAJGECMZJPI-INIZCTEOSA-N 0 0 288.395 1.421 40 30 CDEBRN CC(C)CC(=O)O[C@@H]1C(=O)C(CO)=C[C@@H](O)[C@H]1C(C)C ZINC000035464308 391279365 /nfs/dbraw/zinc/27/93/65/391279365.db2.gz LBZXZXIGWNHGTB-KYOSRNDESA-N 0 0 284.352 1.079 40 30 biogenic,in-vitro CDEBRN COc1ccc([C@H]2[C@H](S(C)(=O)=O)C2(C#N)C#N)cc1 ZINC000218066055 130765985 /nfs/dbraw/zinc/76/59/85/130765985.db2.gz RKXMMDDJIQLZSE-RYUDHWBXSA-N 0 0 276.317 1.239 40 30 CDEBRN N#Cc1cnc(N2CCN(CC(F)(F)F)CC2)cn1 ZINC000070943181 134953915 /nfs/dbraw/zinc/95/39/15/134953915.db2.gz GUYPKLOBSRVKLI-UHFFFAOYSA-N 0 0 271.246 1.033 40 30 CDEBRN COC1=C(OC)C(=O)C2=C(C1=O)[C@H]1C=C(C)[C@@H]2CC1 ZINC000101047630 292150468 /nfs/dbraw/zinc/15/04/68/292150468.db2.gz NOSPCDMMZMGGNT-BDAKNGLRSA-N 0 0 260.289 1.925 40 30 CDEBRN CO[C@@H]1O[C@@H](COC(=O)Nc2ccccc2)[C@@H]2O[C@@H]21 ZINC000004896896 170037291 /nfs/dbraw/zinc/03/72/91/170037291.db2.gz MIDAGJZJHIDIGW-FIQHERPVSA-N 0 0 265.265 1.374 40 30 CDEBRN C/C(=N/NC(=S)N1CCC(O)CC1)c1ccccn1 ZINC000005574790 170115329 /nfs/dbraw/zinc/11/53/29/170115329.db2.gz ORJRQSDBFDESGN-GDNBJRDFSA-N 0 0 278.381 1.137 40 30 CDEBRN NC(=S)N/N=C/c1cc(-c2cccc(N)c2)ccn1 ZINC000005580675 170115749 /nfs/dbraw/zinc/11/57/49/170115749.db2.gz HUJXMLQQCAEBCK-CAOOACKPSA-N 0 0 271.349 1.498 40 30 CDEBRN N=C(NN=Cc1cccc2ccccc12)c1nonc1N ZINC000005604975 170119080 /nfs/dbraw/zinc/11/90/80/170119080.db2.gz NFIOFVQEQLYSNI-CAOOACKPSA-N 0 0 280.291 1.544 40 30 CDEBRN NC(=S)N/N=C/c1ccc(F)c(Br)c1 ZINC000005749374 170136771 /nfs/dbraw/zinc/13/67/71/170136771.db2.gz NPYVUHGRZKEAMW-UUILKARUSA-N 0 0 276.134 1.755 40 30 CDEBRN C=CCCNC(=S)NC(=O)/C=C/c1ccco1 ZINC000006293407 170189183 /nfs/dbraw/zinc/18/91/83/170189183.db2.gz RBRKFMFALBTQSB-VOTSOKGWSA-N 0 0 250.323 1.860 40 30 CDEBRN C=CCNC(=O)Nc1ccccc1C(=O)NCC=C ZINC000020246632 171100200 /nfs/dbraw/zinc/10/02/00/171100200.db2.gz HOEUOSJCNUVFFD-UHFFFAOYSA-N 0 0 259.309 1.910 40 30 CDEBRN C[C@]12CC[C@@H]3C[C@@]1(C(N)=O)N(/N=C/c1cccnc1)C[C@@]32C ZINC000035982080 172427402 /nfs/dbraw/zinc/42/74/02/172427402.db2.gz HMZOQEFENQFUCH-KLJYRNMBSA-N 0 0 298.390 1.782 40 30 CDEBRN C#Cc1cccc(NC(=O)N[C@H](CCO)CSC)c1 ZINC000077673838 177293584 /nfs/dbraw/zinc/29/35/84/177293584.db2.gz NNHFPNMVCPIAMW-CYBMUJFWSA-N 0 0 278.377 1.903 40 30 CDEBRN C=CCOC(=O)[C@H]1CCC(=O)N(C)[C@@H]1c1cnn(C)c1 ZINC000078756100 177382258 /nfs/dbraw/zinc/38/22/58/177382258.db2.gz KPCZRPOAKOXCNN-WCQYABFASA-N 0 0 277.324 1.059 40 30 CDEBRN CC[C@H](C)[C@H]([NH2+]C[C@@](C)(O)C#Cc1ccccc1)C(=O)[O-] ZINC000016610143 287751828 /nfs/dbraw/zinc/75/18/28/287751828.db2.gz VZRIGTXURHQRMG-QRTARXTBSA-N 0 0 289.375 1.878 40 30 CDEBRN CC(=O)N1CC[C@@H](OS(=O)(=O)c2ccc(C)cc2)C1 ZINC000079436852 277005544 /nfs/dbraw/zinc/00/55/44/277005544.db2.gz WIAHQQQSWYCFKR-GFCCVEGCSA-N 0 0 283.349 1.321 40 30 CDEBRN CC(=O)N[C@H]1CCC(=O)C=C1c1ccc2c(c1)OCO2 ZINC000001708524 277055581 /nfs/dbraw/zinc/05/55/81/277055581.db2.gz RKGOKILADALEJO-ZDUSSCGKSA-N 0 0 273.288 1.666 40 30 CDEBRN N#CCC[C@](C#N)(c1cccnc1)N1CCOCC1 ZINC000013281572 303154506 /nfs/dbraw/zinc/15/45/06/303154506.db2.gz URBHBAWXICYFLM-AWEZNQCLSA-N 0 0 256.309 1.436 40 30 CDEBRN C=CCN1C(=O)N/C(=C/c2ccc([N+](=O)[O-])cc2)C1=O ZINC000409131561 526405504 /nfs/dbraw/zinc/40/55/04/526405504.db2.gz YFKZFCKPRAHJMN-DHZHZOJOSA-N 0 0 273.248 1.674 40 30 CDEBRN CC(C)(C)OC(=O)NCCN/C=C/C(=O)C(F)(F)F ZINC000100037557 1174630785 /nfs/dbraw/zinc/63/07/85/1174630785.db2.gz ZIHAONQXHBMXHX-SNAWJCMRSA-N 0 0 282.262 1.746 40 30 CDEBRN CC(C)(C)OC(=O)N1C[C@@H]2COC[C@H](C1)C2C#N ZINC000261030211 1181483419 /nfs/dbraw/zinc/48/34/19/1181483419.db2.gz FQRUQVLLOYAUJG-ZACCUICWSA-N 0 0 252.314 1.639 40 30 CDEBRN CC(C)(C#N)N1CCC(OC[C@H]2CCOC2)CC1 ZINC000162134484 342435537 /nfs/dbraw/zinc/43/55/37/342435537.db2.gz JCGDOFWQDSLUDC-LBPRGKRZSA-N 0 0 252.358 1.806 40 30 CDEBRN COc1ccc(Cl)cc1C(=O)ON1C(=O)CCC1=O ZINC000167091181 362971014 /nfs/dbraw/zinc/97/10/14/362971014.db2.gz IPONATNOPICWGK-UHFFFAOYSA-N 0 0 283.667 1.569 40 30 CDEBRN CC(=O)OCCC1S/C(=N/N=C/c2ccco2)NC1=O ZINC000016805879 356447838 /nfs/dbraw/zinc/44/78/38/356447838.db2.gz MQTYYAXHNRKJDD-JLATVTFTSA-N 0 0 295.320 1.154 40 30 CDEBRN Cn1nnnc1S[C@H]1CCCCCC/C1=N/O ZINC000100965020 358837945 /nfs/dbraw/zinc/83/79/45/358837945.db2.gz DMIRMLMMOVEXNM-RILYUOAZSA-N 0 0 255.347 1.855 40 30 CDEBRN CC[C@H](C(=O)ON1C(=O)CCC1=O)c1ccccc1 ZINC000000005969 359493208 /nfs/dbraw/zinc/49/32/08/359493208.db2.gz DAWNOLJBQYLUKR-NSHDSACASA-N 0 0 261.277 1.787 40 30 CDEBRN N=C(Nc1ccccn1)Nc1ncccc1[N+](=O)[O-] ZINC000225241917 359565248 /nfs/dbraw/zinc/56/52/48/359565248.db2.gz XTTOQCMBPSDSHQ-UHFFFAOYSA-N 0 0 258.241 1.443 40 30 CDEBRN CCOC(=O)Cn1c(=N)sc2cc(F)ccc21 ZINC000061968207 359946295 /nfs/dbraw/zinc/94/62/95/359946295.db2.gz NCVKUBQXNYYPNX-UHFFFAOYSA-O 0 0 255.294 1.473 40 30 CDEBRN N#Cc1c(NC[C@H]2CCCO2)nc2ccccn2c1=N ZINC000101634406 363968460 /nfs/dbraw/zinc/96/84/60/363968460.db2.gz LCASWPYHHKFLLH-SNVBAGLBSA-N 0 0 269.308 1.276 40 30 CDEBRN C#CCN1CCN(C(=O)OCc2ccccc2)CC1 ZINC000026898588 364812550 /nfs/dbraw/zinc/81/25/50/364812550.db2.gz ZNRCOCGVSCLGLN-UHFFFAOYSA-N 0 0 258.321 1.574 40 30 CDEBRN C=C(Cl)CN(CC(=O)N1CCCC1)C[C@@H]1CCCO1 ZINC000076050127 366961398 /nfs/dbraw/zinc/96/13/98/366961398.db2.gz WHCGSBKASDIPDO-ZDUSSCGKSA-N 0 0 286.803 1.842 40 30 CDEBRN CC1=CC(=O)[C@@H]2C(C)(C)[C@H](O)CC[C@@]2(C)[C@]1(O)CO ZINC000253388209 373681547 /nfs/dbraw/zinc/68/15/47/373681547.db2.gz YMOQABSTCGJNMC-GBOPCIDUSA-N 0 0 268.353 1.042 40 30 biogenic,in-vitro CDEBRN O=C1CC(c2ccc(Cl)cc2)CC(=O)C1=C1NCCN1 ZINC000020674333 296314326 /nfs/dbraw/zinc/31/43/26/296314326.db2.gz KBYGLWJCMKKVJS-UHFFFAOYSA-N 0 0 290.750 1.760 40 30 CDEBRN Nc1nonc1OCC/N=C/c1ccccc1[N+](=O)[O-] ZINC000001921242 390141166 /nfs/dbraw/zinc/14/11/66/390141166.db2.gz XWSQZROJFGGTFZ-NTUHNPAUSA-N 0 0 277.240 1.058 40 30 CDEBRN CCNC(=O)CCCC(=O)[C@H](C#N)c1nc(C)cc(C)n1 ZINC000076821108 390946232 /nfs/dbraw/zinc/94/62/32/390946232.db2.gz CAXNVYKEYIKRAY-LBPRGKRZSA-N 0 0 288.351 1.576 40 30 CDEBRN CCOc1ccc(/N=C/N=C2\NC(=O)CS2)cc1 ZINC000226820346 130832448 /nfs/dbraw/zinc/83/24/48/130832448.db2.gz SDIIRCKRCINRET-UHFFFAOYSA-N 0 0 263.322 1.964 40 30 CDEBRN COc1cc(=O)n2c3ccccc3n(C)c2c1C#N ZINC000001637177 286191224 /nfs/dbraw/zinc/19/12/24/286191224.db2.gz UJOOTRLWVWKVKT-UHFFFAOYSA-N 0 0 253.261 1.671 40 30 CDEBRN CC(=O)N=C(N)Nc1nc(C)c2ccc(C)cc2n1 ZINC000004713500 170003484 /nfs/dbraw/zinc/00/34/84/170003484.db2.gz XOSBNVDCMHQPFA-UHFFFAOYSA-N 0 0 257.297 1.520 40 30 CDEBRN S=C(N/N=C\c1ccccn1)N/N=C\c1ccccn1 ZINC000005086656 170065391 /nfs/dbraw/zinc/06/53/91/170065391.db2.gz AEFUBJQHGKHVCN-CQRYCMKKSA-N 0 0 284.348 1.309 40 30 CDEBRN C/C(=N/NC(=S)N1C[C@H](C)O[C@@H](C)C1)c1ncccn1 ZINC000005618717 170120685 /nfs/dbraw/zinc/12/06/85/170120685.db2.gz ZMEGJZLLEJEIKR-RCBCBTSASA-N 0 0 293.396 1.184 40 30 CDEBRN CN(CCC#N)CC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000005913385 170154964 /nfs/dbraw/zinc/15/49/64/170154964.db2.gz PHTRBUOLWMOLRG-UHFFFAOYSA-N 0 0 262.269 1.379 40 30 CDEBRN CC(=O)C1=C(C)NC(=S)N[C@H]1c1ccc([N+](=O)[O-])o1 ZINC000006263515 170186738 /nfs/dbraw/zinc/18/67/38/170186738.db2.gz PYHUZYUTAYPPRD-JTQLQIEISA-N 0 0 281.293 1.570 40 30 CDEBRN O=C1OC(c2ccccc2)N=C1C=Nc1nc[nH]n1 ZINC000006864617 170251192 /nfs/dbraw/zinc/25/11/92/170251192.db2.gz JUAZNAYGEGEBOA-AWNIVKPZSA-N 0 0 255.237 1.916 40 30 CDEBRN CN1CC[C@H](Nc2cc(C#N)c3ccccc3n2)C1=O ZINC000078020688 177317740 /nfs/dbraw/zinc/31/77/40/177317740.db2.gz PNISEVCNHVZRQQ-ZDUSSCGKSA-N 0 0 266.304 1.749 40 30 CDEBRN CC(C)[C@H](C#N)NC(=O)c1cc2ccccc2c(=O)[nH]1 ZINC000078597045 177357979 /nfs/dbraw/zinc/35/79/79/177357979.db2.gz RNPXIAILXIXYGM-ZDUSSCGKSA-N 0 0 269.304 1.806 40 30 CDEBRN C=C[C@H](C)c1c(O)c(=O)n2c(c1C(=O)OC)CCC2 ZINC000026897275 275751967 /nfs/dbraw/zinc/75/19/67/275751967.db2.gz STGDYOYYKACPQU-QMMMGPOBSA-N 0 0 263.293 1.576 40 30 CDEBRN C=C1C(=O)O[C@@H]2[C@H]1[C@H](O)C[C@@]1(C)[C@H]2C(C)=CC[C@@H]1O ZINC000031165946 277811848 /nfs/dbraw/zinc/81/18/48/277811848.db2.gz WFAAGXPGVHXCKA-RGOPTCMMSA-N 0 0 264.321 1.182 40 30 biogenic,in-vitro CDEBRN N#Cc1cc(N)c(Br)n1C[C@@H]1CCCO1 ZINC000225889417 279505040 /nfs/dbraw/zinc/50/50/40/279505040.db2.gz MANBFAACAYHGSL-QMMMGPOBSA-N 0 0 270.130 1.883 40 30 CDEBRN Nc1ccc(S(=O)(=O)OCC(F)(F)F)cc1 ZINC000020155396 295355237 /nfs/dbraw/zinc/35/52/37/295355237.db2.gz PKRKWLLGKKGXGK-UHFFFAOYSA-N 0 0 255.217 1.536 40 30 CDEBRN C[C@]12OC[C@@]3(C#N)C(=NC(=N)[C@@]3(C#N)[C@H]1c1ccccc1)O2 ZINC000004425266 300875882 /nfs/dbraw/zinc/87/58/82/300875882.db2.gz IJWFFWMPFKANER-BJKJVOPESA-N 0 0 292.298 1.956 40 30 CDEBRN CCS(=O)(=O)[C@@H]1[C@@H](c2ccc(C)cc2)[C@]1(C#N)C=O ZINC000218416975 333111442 /nfs/dbraw/zinc/11/14/42/333111442.db2.gz YYEXZRYRMIUMTQ-MCIONIFRSA-N 0 0 277.345 1.604 40 30 CDEBRN C/C(=N/NC(N)=S)C(=S)Nc1ccc(C)cc1 ZINC000068572210 518451716 /nfs/dbraw/zinc/45/17/16/518451716.db2.gz WLPKQQNXOYESBK-ZSOIEALJSA-N 0 0 266.395 1.943 40 30 CDEBRN C=CCNS(=O)(=O)c1sc(Br)nc1C ZINC000225768927 526677766 /nfs/dbraw/zinc/67/77/66/526677766.db2.gz KZJONPLPSWRVPI-UHFFFAOYSA-N 0 0 297.199 1.678 40 30 CDEBRN COc1cc(/C=C2\C(=O)ON=C2C)c([N+](=O)[O-])cc1OC ZINC000096193661 1174559570 /nfs/dbraw/zinc/55/95/70/1174559570.db2.gz ANONPTMMFVJPQK-WTKPLQERSA-N 0 0 292.247 1.928 40 30 CDEBRN