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/nfs/dbraw/zinc/04/82/40/188048240.db2.gz LQNRSBPPKXKPSC-NSHDSACASA-N 0 1 238.331 1.609 50 30 BDEAMN C#CCN1CCC[C@H]1CNC(=O)OC(C)(C)C ZINC000076008450 188048241 /nfs/dbraw/zinc/04/82/41/188048241.db2.gz LQNRSBPPKXKPSC-NSHDSACASA-N 0 1 238.331 1.609 50 30 BDEAMN N#Cc1ccccc1CN1CCCC[C@H]1CO ZINC000042222035 181144811 /nfs/dbraw/zinc/14/48/11/181144811.db2.gz HGZKNPKVZCRTHF-AWEZNQCLSA-N 0 1 230.311 1.905 50 30 BDEAMN N=c1[nH][nH]c(N)c1N=Nc1ccccc1Cl ZINC000004477382 181207626 /nfs/dbraw/zinc/20/76/26/181207626.db2.gz JKACLBIIPVXTHA-UHFFFAOYSA-N 0 1 236.666 1.170 50 30 BDEAMN CCOc1cccc2c(C)nc(NC(=N)N)nc12 ZINC000019314134 359929041 /nfs/dbraw/zinc/92/90/41/359929041.db2.gz NNFBJZLFJMBVGQ-UHFFFAOYSA-N 0 1 245.286 1.242 50 30 biogenic,in-vivo BDEAMN CCOc1nc(NC(=N)N)nc2c(C)cccc12 ZINC000008829687 372912155 /nfs/dbraw/zinc/91/21/55/372912155.db2.gz FIIINVTXWYOJPG-UHFFFAOYSA-N 0 1 245.286 1.242 50 30 in-vitro BDEAMN C#CCNC(=O)CN(CCC)Cc1ccccc1 ZINC000040466161 373283996 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Cc1ccc(/C=N/N=C2/NC(=O)C(C)S2)o1 ZINC000018136673 178357789 /nfs/dbraw/zinc/35/77/89/178357789.db2.gz XYLBGDCXHPNRDG-IGCGCMMHSA-N 0 1 237.284 1.529 50 30 BDEAMN CCSc1nc(CC)c(C#N)c(=O)[nH]1 ZINC000005238857 345946286 /nfs/dbraw/zinc/94/62/86/345946286.db2.gz KDOBOGWVDFYXLF-UHFFFAOYSA-N 0 1 209.274 1.316 50 30 BDEAMN C=CCCC(=O)Nc1nc(C2CCC2)n[nH]1 ZINC000097136347 187363388 /nfs/dbraw/zinc/36/33/88/187363388.db2.gz YPQWZHMUBXYFIK-UHFFFAOYSA-N 0 1 220.276 1.977 50 30 BDEAMN C=CCCC(=O)Nc1n[nH]c(C2CCC2)n1 ZINC000097136347 187363390 /nfs/dbraw/zinc/36/33/90/187363390.db2.gz YPQWZHMUBXYFIK-UHFFFAOYSA-N 0 1 220.276 1.977 50 30 BDEAMN CC=Cc1nc(SC)c(C#N)c(=O)[nH]1 ZINC000005789205 187930022 /nfs/dbraw/zinc/93/00/22/187930022.db2.gz YYDSYWBQAIBPFV-ARJAWSKDSA-N 0 1 207.258 1.397 50 30 BDEAMN C#CCNC(=O)CN(CC)Cc1ccccc1 ZINC000040466082 188042437 /nfs/dbraw/zinc/04/24/37/188042437.db2.gz ACIMGQCDMNGJLG-UHFFFAOYSA-N 0 1 230.311 1.258 50 30 BDEAMN N#Cc1cc(-c2ccccc2)c(N)[nH]c1=O ZINC000017111126 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/nfs/dbraw/zinc/00/88/84/175008884.db2.gz VULJFGGTQMATOG-UHFFFAOYSA-N 0 1 230.223 1.829 50 30 BDEAMN COc1ccc(CCNCCC#N)cc1OC ZINC000002577763 175091504 /nfs/dbraw/zinc/09/15/04/175091504.db2.gz ADBWWKCONMODJQ-UHFFFAOYSA-N 0 1 234.299 1.750 50 30 BDEAMN C[C@@H]1CCCN(CC(=O)N[C@@](C)(C#N)C2CC2)C1 ZINC000007016211 176096221 /nfs/dbraw/zinc/09/62/21/176096221.db2.gz NRNMEMRVIBJUGY-RISCZKNCSA-N 0 1 249.358 1.527 50 30 BDEAMN C[C@H](O)[C@@H]1CCCN(Cc2ccc(C#N)o2)C1 ZINC000097162233 177008233 /nfs/dbraw/zinc/00/82/33/177008233.db2.gz WALFROYUPFTHQU-WDEREUQCSA-N 0 1 234.299 1.744 50 30 BDEAMN C#Cc1cccc(NC(=O)[C@H]2C[C@H]2[N+](=O)[O-])c1 ZINC000047249588 487777833 /nfs/dbraw/zinc/77/78/33/487777833.db2.gz JRKCPVBWMORGOF-WDEREUQCSA-N 0 1 230.223 1.272 50 30 BDEAMN CCN1C[C@H](Nc2ncccc2C#N)[C@@H](OC)C1 ZINC000534650431 323157516 /nfs/dbraw/zinc/15/75/16/323157516.db2.gz FOCGNJUEQBOPEU-RYUDHWBXSA-N 0 1 246.314 1.084 50 30 BDEAMN CC#CC(=O)N[C@@H]1CC[N@@H+](C)[C@H]1c1ccccc1 ZINC000283308031 488177858 /nfs/dbraw/zinc/17/78/58/488177858.db2.gz UWKYDOSYHLEBGD-HIFRSBDPSA-N 0 1 242.322 1.571 50 30 BDEAMN CC#CC(=O)N[C@@H]1CCN(C)[C@H]1c1ccccc1 ZINC000283308031 488177860 /nfs/dbraw/zinc/17/78/60/488177860.db2.gz UWKYDOSYHLEBGD-HIFRSBDPSA-N 0 1 242.322 1.571 50 30 BDEAMN C[C@@H]1CCCCN1CC(=O)N[C@](C)(C#N)C1CC1 ZINC000242273804 524097708 /nfs/dbraw/zinc/09/77/08/524097708.db2.gz YFYWPGZJCQBLLV-BXUZGUMPSA-N 0 1 249.358 1.669 50 30 BDEAMN Cn1ccnc1CC(=NO)c1ccccc1 ZINC000254571467 642440548 /nfs/dbraw/zinc/44/05/48/642440548.db2.gz XWYIBTNAXPAQLG-UHFFFAOYSA-N 0 1 215.256 1.841 50 30 BDEAMN Cn1cc[nH+]c1CC(=N[O-])c1ccccc1 ZINC000254571467 642440552 /nfs/dbraw/zinc/44/05/52/642440552.db2.gz XWYIBTNAXPAQLG-UHFFFAOYSA-N 0 1 215.256 1.841 50 30 BDEAMN C[C@H](C(=NO)c1ccccc1)N1CC[C@H](O)O1 ZINC000254440652 642723508 /nfs/dbraw/zinc/72/35/08/642723508.db2.gz IYWNAOSGSFKBIF-MWLCHTKSSA-N 0 1 236.271 1.209 50 30 BDEAMN N#Cc1cccc(CN[C@H]2CCCN(O)C2=O)c1 ZINC000585117005 972147474 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IDYMFGHEQYDZDU-UHFFFAOYSA-N 0 1 207.321 1.460 50 30 BDEAMN C=C(Cl)CN1C[C@@H](C(N)=O)CC[C@@H]1C ZINC000069509388 187276559 /nfs/dbraw/zinc/27/65/59/187276559.db2.gz UHSDQSVUZBZLNG-IUCAKERBSA-N 0 1 216.712 1.325 50 30 BDEAMN C=CCn1nc(CNc2ccc(C)cc2)[nH]c1=O ZINC000065364742 187362729 /nfs/dbraw/zinc/36/27/29/187362729.db2.gz RRXHKGSCJUHMLE-UHFFFAOYSA-N 0 1 244.298 1.678 50 30 BDEAMN C=CCN1CCSC[C@H]1CC(=O)OC ZINC000089400766 166358074 /nfs/dbraw/zinc/35/80/74/166358074.db2.gz FZIVFNUZTNOOFX-SECBINFHSA-N 0 1 215.318 1.153 50 30 BDEAMN N#CC=C(O)c1ccc(-n2cccn2)cc1 ZINC000032911298 181034173 /nfs/dbraw/zinc/03/41/73/181034173.db2.gz CFRVKJABOXUECC-UHFFFAOYSA-N 0 1 211.224 1.969 50 30 BDEAMN N#CC(C(=O)C1CC1)c1nnc2n1CCCCC2 ZINC000060851544 181054800 /nfs/dbraw/zinc/05/48/00/181054800.db2.gz MDEUXFDDIUZEFW-JTQLQIEISA-N 0 1 244.298 1.591 50 30 BDEAMN N=C(N)Nc1nc(-c2cccs2)cs1 ZINC000022864683 181323875 /nfs/dbraw/zinc/32/38/75/181323875.db2.gz ZZLREMZTYYFAEJ-UHFFFAOYSA-N 0 1 224.314 1.777 50 30 BDEAMN CCN1CCN(C=Nc2nc(C)cs2)CC1 ZINC000008619777 372810534 /nfs/dbraw/zinc/81/05/34/372810534.db2.gz GCJKLLKTXJDCLZ-UHFFFAOYSA-N 0 1 238.360 1.749 50 30 BDEAMN CCOc1ccc(/C(=N\O)[C@@H](C)NO)cc1 ZINC000100971631 384125448 /nfs/dbraw/zinc/12/54/48/384125448.db2.gz ZUQNRFAANVNQML-KXVPCBDSSA-N 0 1 224.260 1.631 50 30 BDEAMN CCOc1ccc2nc(NC(=N)N)sc2c1 ZINC000085389208 384943226 /nfs/dbraw/zinc/94/32/26/384943226.db2.gz XGFZXBGVFWQHBH-UHFFFAOYSA-N 0 1 236.300 1.600 50 30 BDEAMN C#CCNC(=O)[C@H](c1ccccc1)N(CC)CC ZINC000069808870 388427780 /nfs/dbraw/zinc/42/77/80/388427780.db2.gz BJDVLLZQMQKBAI-AWEZNQCLSA-N 0 1 244.338 1.819 50 30 BDEAMN CC1(C)Cc2[nH]c(=O)c(C#N)cc2C(=O)C1 ZINC000096300814 388814723 /nfs/dbraw/zinc/81/47/23/388814723.db2.gz XRYRWQJSUJBOAB-UHFFFAOYSA-N 0 1 216.240 1.402 50 30 BDEAMN c1ccc(N2CCN(C[C@H]3CO3)CC2)cc1 ZINC000019390143 132324562 /nfs/dbraw/zinc/32/45/62/132324562.db2.gz ODICSUWNOCWVPI-ZDUSSCGKSA-N 0 1 218.300 1.207 50 30 BDEAMN C#CC(C)(C)N1CCC(=O)[C@@H]2CCC[C@H]21 ZINC000043204620 166110832 /nfs/dbraw/zinc/11/08/32/166110832.db2.gz FZSAALMSLBQPTN-GHMZBOCLSA-N 0 1 205.301 1.842 50 30 BDEAMN Cc1n[nH]c(=S)n(N=Cc2ccco2)c1=O ZINC000002597360 409872038 /nfs/dbraw/zinc/87/20/38/409872038.db2.gz JCIODXDOCJZABZ-BJMVGYQFSA-N 0 1 236.256 1.085 50 30 BDEAMN c1[nH]c2ccccc2c1CN=Nc1nn[nH]n1 ZINC000004091475 166229639 /nfs/dbraw/zinc/22/96/39/166229639.db2.gz PACOANWFCFYBMC-WUXMJOGZSA-N 0 1 227.231 1.127 50 30 BDEAMN C=CCNC(=O)CN[C@@H](C)c1ccsc1 ZINC000095991797 166370424 /nfs/dbraw/zinc/37/04/24/166370424.db2.gz JGMGXVGPCPKHAZ-VIFPVBQESA-N 0 1 224.329 1.701 50 30 BDEAMN C=CCNC(=O)CN[C@H](C)c1ccsc1 ZINC000095991798 166370484 /nfs/dbraw/zinc/37/04/84/166370484.db2.gz JGMGXVGPCPKHAZ-SECBINFHSA-N 0 1 224.329 1.701 50 30 BDEAMN C[C@H](O)CN(C)Cc1cc(C#N)cs1 ZINC000130733837 411437220 /nfs/dbraw/zinc/43/72/20/411437220.db2.gz XXUPWFSCRWUWEJ-QMMMGPOBSA-N 0 1 210.302 1.432 50 30 BDEAMN CN1CCC[C@H](OC(=O)c2ccc(C#N)cc2)C1 ZINC000003258329 173045695 /nfs/dbraw/zinc/04/56/95/173045695.db2.gz UBTMNZQLYVCKMU-ZDUSSCGKSA-N 0 1 244.294 1.809 50 30 BDEAMN COc1ccc(-c2nn(CCC#N)c(=O)[nH]2)cc1 ZINC000004366776 175041570 /nfs/dbraw/zinc/04/15/70/175041570.db2.gz RXQVGRSLWNMANA-UHFFFAOYSA-N 0 1 244.254 1.161 50 30 BDEAMN COc1ccc(C=Nc2nnc[nH]2)cc1OC ZINC000018059300 175048872 /nfs/dbraw/zinc/04/88/72/175048872.db2.gz YBFZQKPVIITBFH-WUXMJOGZSA-N 0 1 232.243 1.573 50 30 BDEAMN COc1cccc(-c2ccc(C#N)c(=O)[nH]2)c1 ZINC000013597527 175234118 /nfs/dbraw/zinc/23/41/18/175234118.db2.gz XTPHTAULHCTSQU-UHFFFAOYSA-N 0 1 226.235 1.922 50 30 BDEAMN C[C@H](O)[C@@H]1CCN(Cc2ccccc2C#N)C1 ZINC000095993811 177009808 /nfs/dbraw/zinc/00/98/08/177009808.db2.gz ZYKZEXTWTOMJBH-WCQYABFASA-N 0 1 230.311 1.761 50 30 BDEAMN O=CCSc1nc(-c2ccccc2)n[nH]1 ZINC000071924131 490051470 /nfs/dbraw/zinc/05/14/70/490051470.db2.gz DPRHRIBQSDVWII-UHFFFAOYSA-N 0 1 219.269 1.763 50 30 BDEAMN C[C@@](O)(C#CCN1CCCC1)c1ccccc1 ZINC000004996432 635179679 /nfs/dbraw/zinc/17/96/79/635179679.db2.gz 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O=C(NC1CCCCC1)C(=NO)c1ccccn1 ZINC000252628692 345558598 /nfs/dbraw/zinc/55/85/98/345558598.db2.gz SVPLLIBNJIIUHF-UHFFFAOYSA-N 0 1 247.298 1.709 50 30 BDEAMN CCc1[nH]c(=O)c(C#N)c2c1CO[C@@H](C(C)C)C2 ZINC000000485679 346744670 /nfs/dbraw/zinc/74/46/70/346744670.db2.gz ORKGLTGGQFVXJE-CYBMUJFWSA-N 0 1 246.310 1.906 50 30 biogenic BDEAMN C=CCSc1n[nH]c(=O)[nH]c1=S ZINC000001747420 191114463 /nfs/dbraw/zinc/11/44/63/191114463.db2.gz YVNZQPSTERHKML-UHFFFAOYSA-N 0 1 201.276 1.106 50 30 BDEAMN CC#CCN1CCCC[C@H]1c1nnc[nH]1 ZINC000097055838 188051288 /nfs/dbraw/zinc/05/12/88/188051288.db2.gz NUUDCICYPKCACU-JTQLQIEISA-N 0 1 204.277 1.355 50 30 BDEAMN N#CCCN1C[C@@H](O)C[C@H]1C1CCCCC1 ZINC000071907945 181038175 /nfs/dbraw/zinc/03/81/75/181038175.db2.gz FEOBXTZNJHPOSB-STQMWFEESA-N 0 1 222.332 1.916 50 30 BDEAMN N=C(N)Nc1nc2ccc(Cl)cc2s1 ZINC000085389192 181324608 /nfs/dbraw/zinc/32/46/08/181324608.db2.gz ZXLLIQSDONCKRA-UHFFFAOYSA-N 0 1 226.692 1.855 50 30 BDEAMN CC1SC(=NN=Cc2ccco2)NC1=O ZINC000252628753 364377011 /nfs/dbraw/zinc/37/70/11/364377011.db2.gz SWYRUTDRRGAEEA-ZCFIWIBFSA-N 0 1 223.257 1.221 50 30 BDEAMN C=CCc1c(O)c2ccccc2[nH]c1=O ZINC000008665619 372838816 /nfs/dbraw/zinc/83/88/16/372838816.db2.gz RBJWVYAOEWLLGM-UHFFFAOYSA-N 0 1 201.225 1.962 50 30 BDEAMN O/N=C/c1cccc(Br)c1O ZINC000095483607 384377483 /nfs/dbraw/zinc/37/74/83/384377483.db2.gz WUMOCQYUOSVORL-RUDMXATFSA-N 0 1 216.034 1.963 50 30 BDEAMN O=CC(=CO)c1nc2cc(Cl)ccc2o1 ZINC000100020518 384609051 /nfs/dbraw/zinc/60/90/51/384609051.db2.gz YPPDWRJFWIQOAS-UHFFFAOYSA-N 0 1 223.615 1.963 50 30 BDEAMN CC(Nc1cc(C)n[nH]1)=C1CCOC1=O ZINC000100919853 384658551 /nfs/dbraw/zinc/65/85/51/384658551.db2.gz JAPVQIZRYDYWMZ-XAPLUZPNSA-N 0 1 207.233 1.374 50 30 BDEAMN N#CCSCCCSc1cn[nH]n1 ZINC000084334781 384758518 /nfs/dbraw/zinc/75/85/18/384758518.db2.gz WXJOXVLBDKDGFA-UHFFFAOYSA-N 0 1 214.319 1.544 50 30 BDEAMN C#CCN(CCc1ccncc1)C1CSC1 ZINC000583651754 384862478 /nfs/dbraw/zinc/86/24/78/384862478.db2.gz RXWVIIUEBSOGFY-UHFFFAOYSA-N 0 1 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/nfs/dbraw/zinc/13/57/62/350135762.db2.gz YDMRTROADGGPEA-RBSFLKMASA-N 0 1 245.322 1.490 50 30 BDEAMN C=C(CN(C)C)C(=O)c1ccccc1[N+](=O)[O-] ZINC000073279722 188114823 /nfs/dbraw/zinc/11/48/23/188114823.db2.gz IOPCQMZVGSFLSH-UHFFFAOYSA-N 0 1 234.255 1.895 50 30 BDEAMN C#CCNC(=O)C[N@H+](C)[C@@H](C)c1ccc(C)cc1 ZINC000040540611 188216115 /nfs/dbraw/zinc/21/61/15/188216115.db2.gz MSEPLGKQOZOPJH-ZDUSSCGKSA-N 0 1 244.338 1.737 50 30 BDEAMN C#CCNC(=O)CN(C)[C@@H](C)c1ccc(C)cc1 ZINC000040540611 188216116 /nfs/dbraw/zinc/21/61/16/188216116.db2.gz MSEPLGKQOZOPJH-ZDUSSCGKSA-N 0 1 244.338 1.737 50 30 BDEAMN C#CCN(C)[C@@H](CO)c1ccc(OC)cc1 ZINC000071904363 188221443 /nfs/dbraw/zinc/22/14/43/188221443.db2.gz IXCNCPZDXXPJEA-ZDUSSCGKSA-N 0 1 219.284 1.294 50 30 BDEAMN N#Cc1ccc(OCCN2CCSCC2)cc1 ZINC000034674346 181128042 /nfs/dbraw/zinc/12/80/42/181128042.db2.gz GDUKILXUHCUUSO-UHFFFAOYSA-N 0 1 248.351 1.986 50 30 BDEAMN CCN1CCN(Cc2cc(C#N)ccc2F)CC1 ZINC000019431013 355008195 /nfs/dbraw/zinc/00/81/95/355008195.db2.gz ZMMZDTUDJLOKNN-UHFFFAOYSA-N 0 1 247.317 1.835 50 30 BDEAMN N=C(N)Nc1nc(-c2ccco2)cs1 ZINC000020673439 181324188 /nfs/dbraw/zinc/32/41/88/181324188.db2.gz WVJWYTSIHKZPBU-UHFFFAOYSA-N 0 1 208.246 1.308 50 30 BDEAMN O/N=C1/CCCc2nn(-c3ccccc3)nc21 ZINC000005009648 181827824 /nfs/dbraw/zinc/82/78/24/181827824.db2.gz OBUYPANMZNFRGC-PTNGSMBKSA-N 0 1 228.255 1.782 50 30 BDEAMN CCC1S/C(=N/N=Cc2ccco2)NC1=O ZINC000245266878 373242810 /nfs/dbraw/zinc/24/28/10/373242810.db2.gz KMOJYSLOIJOPQE-MRVPVSSYSA-N 0 1 237.284 1.611 50 30 BDEAMN O/N=C/c1cn(-c2ccc(Cl)cc2)nn1 ZINC000015987503 383876112 /nfs/dbraw/zinc/87/61/12/383876112.db2.gz KCXHNZGGTPMYAO-VZUCSPMQSA-N 0 1 222.635 1.729 50 30 BDEAMN CC1S/C(=N/N=C/c2ccco2)NC1=O ZINC000004567289 384069501 /nfs/dbraw/zinc/06/95/01/384069501.db2.gz SWYRUTDRRGAEEA-UEEORIODSA-N 0 1 223.257 1.221 50 30 BDEAMN CC#CCN1CC=C(C[C@H](C)NC(=O)CC)CC1 ZINC000067967415 384093933 /nfs/dbraw/zinc/09/39/33/384093933.db2.gz DFVZUVSOMMIDQE-ZDUSSCGKSA-N 0 1 248.370 1.947 50 30 BDEAMN CCSC(=S)N[C@@H]1CCS(=O)(=O)C1 ZINC000409415407 384498088 /nfs/dbraw/zinc/49/80/88/384498088.db2.gz GMFWWWRXSCJENM-ZCFIWIBFSA-P 0 1 240.395 1.359 50 30 BDEAMN CC1S/C(=N\c2cccc(O)c2)NC1=O ZINC000011638005 384514508 /nfs/dbraw/zinc/51/45/08/384514508.db2.gz AWXBHZZJIAQDFH-ZCFIWIBFSA-N 0 1 222.269 1.631 50 30 BDEAMN CC1S/C(=N\c2cccc(O)c2)NC1=O ZINC000011638004 384515324 /nfs/dbraw/zinc/51/53/24/384515324.db2.gz AWXBHZZJIAQDFH-LURJTMIESA-N 0 1 222.269 1.631 50 30 BDEAMN CCOCCN1CCN([C@@H](C)CC#N)C[C@H]1C ZINC000247136657 384852805 /nfs/dbraw/zinc/85/28/05/384852805.db2.gz KQHKEJWOVFHYPY-QWHCGFSZSA-N 0 1 239.363 1.331 50 30 BDEAMN CCc1ccc2nc(NC(=N)N)sc2c1 ZINC000085389184 384941368 /nfs/dbraw/zinc/94/13/68/384941368.db2.gz BMERZALZHLQKGY-UHFFFAOYSA-N 0 1 220.301 1.764 50 30 BDEAMN CS/C(=N\C1CC1)N1CCOCC1 ZINC000032627814 385176056 /nfs/dbraw/zinc/17/60/56/385176056.db2.gz ZBTZSFRSDLTBCD-KTKRTIGZSA-N 0 1 200.307 1.200 50 30 BDEAMN C=C(C)CN(CC(=O)OC)C1CCCC1 ZINC000167613918 385243959 /nfs/dbraw/zinc/24/39/59/385243959.db2.gz GRRGLAHTLQHVDA-UHFFFAOYSA-N 0 1 211.305 1.980 50 30 BDEAMN C#CCN(C)CCOc1ccc(OC)cc1 ZINC000058087334 386290698 /nfs/dbraw/zinc/29/06/98/386290698.db2.gz PJPHRSJBMYPDDH-UHFFFAOYSA-N 0 1 219.284 1.639 50 30 BDEAMN ON=C(Cc1ncc[nH]1)c1ccccc1 ZINC000254501839 388808549 /nfs/dbraw/zinc/80/85/49/388808549.db2.gz WDKJZPYRHWUAOT-UHFFFAOYSA-N 0 1 201.229 1.831 50 30 BDEAMN CC#CC(=O)N[C@H]1CCN(C)[C@@H]1c1ccccc1 ZINC000283308029 135371498 /nfs/dbraw/zinc/37/14/98/135371498.db2.gz UWKYDOSYHLEBGD-DZGCQCFKSA-N 0 1 242.322 1.571 50 30 BDEAMN CO[C@H](C)C(=O)Nc1cc(C#N)ccc1O ZINC000096450050 398079331 /nfs/dbraw/zinc/07/93/31/398079331.db2.gz STTISUUKDUNMSK-SSDOTTSWSA-N 0 1 220.228 1.237 50 30 BDEAMN C=CCN(CC=C)c1ncnc2[nH]c(C)nc21 ZINC000041123980 166339211 /nfs/dbraw/zinc/33/92/11/166339211.db2.gz UVPMELPDKKIQQH-UHFFFAOYSA-N 0 1 229.287 1.840 50 30 BDEAMN N#CC(C(=O)NC1CCCC1)C(=O)C1CCCC1 ZINC000048554964 411204448 /nfs/dbraw/zinc/20/44/48/411204448.db2.gz JMLYFAGQUYFPAT-LBPRGKRZSA-N 0 1 248.326 1.944 50 30 BDEAMN C[C@@H](O)CN(C)Cc1cc(C#N)cs1 ZINC000130734058 411437130 /nfs/dbraw/zinc/43/71/30/411437130.db2.gz XXUPWFSCRWUWEJ-MRVPVSSYSA-N 0 1 210.302 1.432 50 30 BDEAMN COc1ccc([C@@H](CNCCC#N)N(C)C)cc1 ZINC000022037953 175178384 /nfs/dbraw/zinc/17/83/84/175178384.db2.gz CARWOZBDQGZOLF-CQSZACIVSA-N 0 1 247.342 1.801 50 30 BDEAMN COc1ccc(N2N=C(C)/C(=N/O)C2=O)cc1 ZINC000059488751 488169938 /nfs/dbraw/zinc/16/99/38/488169938.db2.gz XYKRICTWNWOLIA-RAXLEYEMSA-N 0 1 233.227 1.248 50 30 BDEAMN C[C@@H](C(=NO)c1ccccc1)N1CC[C@H](O)O1 ZINC000254440647 635724633 /nfs/dbraw/zinc/72/46/33/635724633.db2.gz IYWNAOSGSFKBIF-GXSJLCMTSA-N 0 1 236.271 1.209 50 30 BDEAMN CCC[NH+](CCC)CCCNC(=O)/C=N\[O-] ZINC000005005593 635183651 /nfs/dbraw/zinc/18/36/51/635183651.db2.gz CRBCXFCIMKPIKH-RAXLEYEMSA-N 0 1 229.324 1.075 50 30 BDEAMN CCn1cc(CN(C)C[C@H]2CCCO2)cc1C#N ZINC000826773295 968677534 /nfs/dbraw/zinc/67/75/34/968677534.db2.gz FIMLGWPYLHXHIU-CQSZACIVSA-N 0 1 247.342 1.990 50 30 BDEAMN CCn1cc(CN(C)C[C@@H]2CCCO2)cc1C#N ZINC000826773294 968680086 /nfs/dbraw/zinc/68/00/86/968680086.db2.gz FIMLGWPYLHXHIU-AWEZNQCLSA-N 0 1 247.342 1.990 50 30 BDEAMN Cc1ccc(/C=N/N=C2/NC(=O)C(C)S2)cc1 ZINC000008048433 178357365 /nfs/dbraw/zinc/35/73/65/178357365.db2.gz REPACSONFWLYSC-PBJWJZLWSA-N 0 1 247.323 1.936 50 30 BDEAMN CC(O)=C1C(=O)CN(c2ccccc2)C1=O ZINC000100611725 191063390 /nfs/dbraw/zinc/06/33/90/191063390.db2.gz MLZRCZFPISCXEP-FLIBITNWSA-N 0 1 217.224 1.434 50 30 BDEAMN CC(=NNC1=NCCN1)c1ccc(Cl)cc1 ZINC000004323705 188101629 /nfs/dbraw/zinc/10/16/29/188101629.db2.gz CYSLUAJSODAFTP-OVCLIPMQSA-N 0 1 236.706 1.613 50 30 BDEAMN CC(=O)NCC#CCN(C)Cc1ccccc1 ZINC000075165099 188114826 /nfs/dbraw/zinc/11/48/26/188114826.db2.gz GHUGNCIKTFARRJ-UHFFFAOYSA-N 0 1 230.311 1.258 50 30 BDEAMN CC(C)(NO)/C(=N/O)c1cccs1 ZINC000013115979 188105827 /nfs/dbraw/zinc/10/58/27/188105827.db2.gz BYLVVJHWAYIRTF-VQHVLOKHSA-N 0 1 200.263 1.684 50 30 BDEAMN CCc1nc(NC(=N)N)nc2ccccc21 ZINC000004020916 363365520 /nfs/dbraw/zinc/36/55/20/363365520.db2.gz KFCKFSMNYWPVHO-UHFFFAOYSA-N 0 1 215.260 1.097 50 30 BDEAMN N#Cc1ccc([C@H]2NCCc3nc[nH]c32)cc1 ZINC000065535806 181131203 /nfs/dbraw/zinc/13/12/03/181131203.db2.gz JLWMLKHWMMGNHX-GFCCVEGCSA-N 0 1 224.267 1.516 50 30 BDEAMN N/C(=N\O)C(=O)Nc1ccc(Cl)cc1 ZINC000005769710 181179761 /nfs/dbraw/zinc/17/97/61/181179761.db2.gz XMHQCUUITZGTSB-UHFFFAOYSA-N 0 1 213.624 1.025 50 30 BDEAMN C[N@@H+](CC(=O)[O-])Cc1cccc(C#N)c1 ZINC000035304150 356790748 /nfs/dbraw/zinc/79/07/48/356790748.db2.gz RRMXBNOSLYSEKW-UHFFFAOYSA-N 0 1 204.229 1.075 50 30 BDEAMN CCc1nc(NC(=N)N)nc2cc(C)ccc21 ZINC000019340632 359928644 /nfs/dbraw/zinc/92/86/44/359928644.db2.gz ZLYKXRQYXIZACU-UHFFFAOYSA-N 0 1 229.287 1.406 50 30 biogenic BDEAMN Cn1cc([C@@H]2CCC[N@H+]2CCCC#N)cn1 ZINC000069977911 383856458 /nfs/dbraw/zinc/85/64/58/383856458.db2.gz IGSBQKDKPREYTA-LBPRGKRZSA-N 0 1 218.304 1.861 50 30 BDEAMN Cn1cc([C@@H]2CCCN2CCCC#N)cn1 ZINC000069977911 383856462 /nfs/dbraw/zinc/85/64/62/383856462.db2.gz IGSBQKDKPREYTA-LBPRGKRZSA-N 0 1 218.304 1.861 50 30 BDEAMN Cc1n[nH]c(=S)n(N=Cc2ccccc2)c1=O ZINC000005696941 385040924 /nfs/dbraw/zinc/04/09/24/385040924.db2.gz MOOMLGXYYAWRCU-KPKJPENVSA-N 0 1 246.295 1.492 50 30 BDEAMN N=C(N)NN=Cc1ccc(Cl)c([N+](=O)[O-])c1 ZINC000017326481 385553761 /nfs/dbraw/zinc/55/37/61/385553761.db2.gz AVQVQPZTILIIJJ-UHFFFAOYSA-N 0 1 241.638 1.065 50 30 BDEAMN C=C[C@H]1CCN(C(=O)NCCc2cnc[nH]2)C1 ZINC000426620308 385923529 /nfs/dbraw/zinc/92/35/29/385923529.db2.gz XLISEKMKFLICOY-JTQLQIEISA-N 0 1 234.303 1.170 50 30 BDEAMN C=CCc1ccccc1OCC[N@H+](C)CC(=O)[O-] ZINC000055281275 386160770 /nfs/dbraw/zinc/16/07/70/386160770.db2.gz FPCJCLJKKFBCSK-UHFFFAOYSA-N 0 1 249.310 1.810 50 30 BDEAMN C=CC[C@@]1(C(=O)[O-])CCC[N@@H+](Cc2ncc[nH]2)C1 ZINC000091770525 386306907 /nfs/dbraw/zinc/30/69/07/386306907.db2.gz HKCANHQUZBWLKK-CYBMUJFWSA-N 0 1 249.314 1.653 50 30 BDEAMN C=C(C)CN1CCN(C[C@H]2CCCO2)CC1 ZINC000057568790 388363366 /nfs/dbraw/zinc/36/33/66/388363366.db2.gz HHHMMOOTGFSLMB-CYBMUJFWSA-N 0 1 224.348 1.359 50 30 BDEAMN C=CCN[C@@H](C)CS(=O)(=O)c1ccccc1 ZINC000130710671 388572053 /nfs/dbraw/zinc/57/20/53/388572053.db2.gz GYTWEUIEWZDOIM-NSHDSACASA-N 0 1 239.340 1.624 50 30 BDEAMN CC[C@@H](C)n1c(O)cc(C)c(C#N)c1=O ZINC000009486379 388678432 /nfs/dbraw/zinc/67/84/32/388678432.db2.gz DQIPDCAJGPCWSN-MRVPVSSYSA-N 0 1 206.245 1.705 50 30 BDEAMN C#CCN(C)[C@H](C)CNC(=O)OC(C)(C)C ZINC000084638447 166159944 /nfs/dbraw/zinc/15/99/44/166159944.db2.gz HRTHEUYJHOPYHW-SNVBAGLBSA-N 0 1 226.320 1.465 50 30 BDEAMN C=CCN1CCN(Cc2ccc(OC)cc2)CC1 ZINC000039992540 166356390 /nfs/dbraw/zinc/35/63/90/166356390.db2.gz AJHHYSJAZABBLD-UHFFFAOYSA-N 0 1 246.354 1.999 50 30 BDEAMN O=C(Nc1ccncc1)c1ncccc1O ZINC000104261441 410931153 /nfs/dbraw/zinc/93/11/53/410931153.db2.gz PWYYGXMHBLXPDR-KHPPLWFESA-N 0 1 215.212 1.430 50 30 BDEAMN CN1CCN(Cc2ccc(C#N)cc2Cl)CC1 ZINC000019958349 173086744 /nfs/dbraw/zinc/08/67/44/173086744.db2.gz IFIJMTKMWMFGOX-UHFFFAOYSA-N 0 1 249.745 1.959 50 30 BDEAMN CN1CC[C@H](Oc2cnccc2C#N)C1 ZINC000034134426 173156265 /nfs/dbraw/zinc/15/62/65/173156265.db2.gz HFIPMKDJGNOZBI-JTQLQIEISA-N 0 1 203.245 1.036 50 30 BDEAMN CC1(C)CNC(=O)[C@@H]1NCc1cccc(C#N)c1 ZINC000585117333 972150132 /nfs/dbraw/zinc/15/01/32/972150132.db2.gz YQVNTVZXWMLABT-LBPRGKRZSA-N 0 1 243.310 1.172 50 30 BDEAMN C=C(C)CN1CCN(Cc2nc(C)c[nH]2)CC1 ZINC000952869852 974051038 /nfs/dbraw/zinc/05/10/38/974051038.db2.gz NKQMRINOMDLMFF-UHFFFAOYSA-N 0 1 234.347 1.412 50 30 BDEAMN Cc1cc(O)n(CCC(C)C)c(=O)c1C#N ZINC000011765602 178201290 /nfs/dbraw/zinc/20/12/90/178201290.db2.gz JKCNPFDVCOHBQD-UHFFFAOYSA-N 0 1 220.272 1.780 50 30 BDEAMN Cc1ccc(C=NNc2nc(O)cs2)o1 ZINC000001046134 178357344 /nfs/dbraw/zinc/35/73/44/178357344.db2.gz LWOCSDWLGRRMNG-ONNFQVAWSA-N 0 1 223.257 1.141 50 30 BDEAMN Cc1ccc(NN=C(C#N)C#N)c([N+](=O)[O-])c1 ZINC000004948570 342754964 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C=CCN1C(=O)NC(=O)C(=Cc2ccco2)C1=O ZINC000017027755 166350809 /nfs/dbraw/zinc/35/08/09/166350809.db2.gz XATVXBOTVPGJPS-VQHVLOKHSA-N 0 1 246.222 1.768 50 30 BDEAMN C=CC[N@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000000185861 166362100 /nfs/dbraw/zinc/36/21/00/166362100.db2.gz WHGFCGQHYATRGY-UHFFFAOYSA-N 0 1 203.241 1.886 50 30 biogenic BDEAMN C=CC[N@@H+]1Cc2ccc(C(=O)[O-])cc2C1 ZINC000000185861 166362101 /nfs/dbraw/zinc/36/21/01/166362101.db2.gz WHGFCGQHYATRGY-UHFFFAOYSA-N 0 1 203.241 1.886 50 30 biogenic BDEAMN CN1CCN(CCOc2ccc(C#N)cc2)CC1 ZINC000020653091 173082813 /nfs/dbraw/zinc/08/28/13/173082813.db2.gz ZSNYOUGKGZGYDP-UHFFFAOYSA-N 0 1 245.326 1.184 50 30 BDEAMN COc1ccc([C@H](CNCCC#N)N(C)C)cc1 ZINC000022037949 175190885 /nfs/dbraw/zinc/19/08/85/175190885.db2.gz CARWOZBDQGZOLF-AWEZNQCLSA-N 0 1 247.342 1.801 50 30 BDEAMN C[C@H](O)[C@H]1CCCN(Cc2ccc(C#N)o2)C1 ZINC000097162235 177015002 /nfs/dbraw/zinc/01/50/02/177015002.db2.gz WALFROYUPFTHQU-QWRGUYRKSA-N 0 1 234.299 1.744 50 30 BDEAMN 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181145489 /nfs/dbraw/zinc/14/54/89/181145489.db2.gz AVUCUYWEKLSNMR-ZDUSSCGKSA-N 0 1 216.284 1.515 50 30 BDEAMN Cc1cnn(CC(=O)NCCN2CC=CCC2)c1 ZINC000330074460 356168418 /nfs/dbraw/zinc/16/84/18/356168418.db2.gz FQTNXELWUHFBAL-UHFFFAOYSA-N 0 1 248.330 1.410 50 30 BDEAMN COc1ccc(N2N=C(C)C(=NO)C2=O)cc1 ZINC000252638005 364670743 /nfs/dbraw/zinc/67/07/43/364670743.db2.gz XYKRICTWNWOLIA-UHFFFAOYSA-N 0 1 233.227 1.248 50 30 BDEAMN C[C@@H]1CCCN(CC(=O)NC2(C#N)CCCC2)C1 ZINC000007787499 541446429 /nfs/dbraw/zinc/44/64/29/541446429.db2.gz NQCLMGFWWFWSQB-GFCCVEGCSA-N 0 1 249.358 1.671 50 30 BDEAMN C#CCN(Cc1ccc(C(=O)NC)cc1)C1CC1 ZINC000040496359 373334412 /nfs/dbraw/zinc/33/44/12/373334412.db2.gz HABLLYYMIUOBPZ-UHFFFAOYSA-N 0 1 242.322 1.644 50 30 BDEAMN CCCSc1nc(CC)c(C#N)c(=O)[nH]1 ZINC000005238859 169342374 /nfs/dbraw/zinc/34/23/74/169342374.db2.gz SDKPXJAIZSTBHL-UHFFFAOYSA-N 0 1 223.301 1.706 50 30 BDEAMN N#CCCOc1ccc(O)c([N+](=O)[O-])c1 ZINC000015108572 384421928 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/nfs/dbraw/zinc/30/59/90/386305990.db2.gz HKCANHQUZBWLKK-ZDUSSCGKSA-N 0 1 249.314 1.653 50 30 BDEAMN CC[C@H](C)n1c(O)cc(C)c(C#N)c1=O ZINC000009486381 388435628 /nfs/dbraw/zinc/43/56/28/388435628.db2.gz DQIPDCAJGPCWSN-QMMMGPOBSA-N 0 1 206.245 1.705 50 30 BDEAMN C[C@@H](O)[C@@H]1CCN(Cc2ccccc2C#N)C1 ZINC000095993812 388802087 /nfs/dbraw/zinc/80/20/87/388802087.db2.gz ZYKZEXTWTOMJBH-DGCLKSJQSA-N 0 1 230.311 1.761 50 30 BDEAMN CO[C@@H](C)C(=O)Nc1cc(C#N)ccc1O ZINC000096450049 398079130 /nfs/dbraw/zinc/07/91/30/398079130.db2.gz STTISUUKDUNMSK-ZETCQYMHSA-N 0 1 220.228 1.237 50 30 BDEAMN C=CC[N@@H+](CC(=O)[O-])Cc1ccc(OC)cc1 ZINC000033465330 166326262 /nfs/dbraw/zinc/32/62/62/166326262.db2.gz VWXZBGKPRAZDEU-UHFFFAOYSA-N 0 1 235.283 1.768 50 30 BDEAMN O=C(Nc1ccncc1)c1ncccc1O ZINC000103492978 410897955 /nfs/dbraw/zinc/89/79/55/410897955.db2.gz PWYYGXMHBLXPDR-ZHACJKMWSA-N 0 1 215.212 1.430 50 30 BDEAMN Cc1[nH]oc(=O)c1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000022204683 168136317 /nfs/dbraw/zinc/13/63/17/168136317.db2.gz HZYPLFZLATZRCW-XFXZXTDPSA-N 0 1 248.198 1.295 50 30 BDEAMN CCOC(=O)COc1ccccc1/C=N/O ZINC000013111959 170229310 /nfs/dbraw/zinc/22/93/10/170229310.db2.gz UNSHDVGOPIHWRQ-KPKJPENVSA-N 0 1 223.228 1.437 50 30 BDEAMN COCCC(=O)Nc1cc(C#N)ccc1O ZINC000096450060 174136220 /nfs/dbraw/zinc/13/62/20/174136220.db2.gz YFHBRNCVEPOVMH-UHFFFAOYSA-N 0 1 220.228 1.239 50 30 BDEAMN C[C@@H]1CC(=O)CC(=O)[C@H]1C(=O)OC(C)(C)C ZINC000095545611 176055198 /nfs/dbraw/zinc/05/51/98/176055198.db2.gz MGWBUWIKFKKJKZ-XCBNKYQSSA-N 0 1 226.272 1.995 50 30 BDEAMN C#Cc1cccc(NC(=O)[C@@H]2C[C@@H]2[N+](=O)[O-])c1 ZINC000047249585 487777803 /nfs/dbraw/zinc/77/78/03/487777803.db2.gz JRKCPVBWMORGOF-MNOVXSKESA-N 0 1 230.223 1.272 50 30 BDEAMN C#Cc1cccc(NC(=O)[C@H]2C[C@@H]2[N+](=O)[O-])c1 ZINC000047249586 487777818 /nfs/dbraw/zinc/77/78/18/487777818.db2.gz JRKCPVBWMORGOF-QWRGUYRKSA-N 0 1 230.223 1.272 50 30 BDEAMN CCCCCCC[N@H+]1C[C@H](O)C[C@H]1C(=O)[O-] ZINC000071788288 490278138 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