smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]12 ZINC000000028276 188224780 /nfs/dbraw/zinc/22/47/80/188224780.db2.gz CVUANYCQTOGILD-PWNZVWSESA-N 0 0 232.323 3.241 40 30 BGEBRN Cc1cc(C#N)c(=S)[nH]c1-c1cccs1 ZINC000000037815 398145806 /nfs/dbraw/zinc/14/58/06/398145806.db2.gz YECYSLXMGBUWJA-UHFFFAOYSA-N 0 0 232.333 3.279 40 30 BGEBRN Nc1ccc2c(c1)C/C(=C\c1cccs1)C2=O ZINC000000073615 342672663 /nfs/dbraw/zinc/67/26/63/342672663.db2.gz DXJSHCHZUWSIGE-CSKARUKUSA-N 0 0 241.315 3.153 40 30 BGEBRN N#Cc1ccc(C2SCCCS2)cc1 ZINC000000076628 369355637 /nfs/dbraw/zinc/35/56/37/369355637.db2.gz HJKDEHIETWUANJ-UHFFFAOYSA-N 0 0 221.350 3.427 40 30 BGEBRN CSc1snc(-c2ccccc2)c1C#N ZINC000000098016 346403879 /nfs/dbraw/zinc/40/38/79/346403879.db2.gz QQMGQRGVBAXBBL-UHFFFAOYSA-N 0 0 232.333 3.404 40 30 BGEBRN O/N=C\c1cccc(OCc2ccccc2)c1 ZINC000000142993 386133828 /nfs/dbraw/zinc/13/38/28/386133828.db2.gz YUQATBOXIFGNQR-GDNBJRDFSA-N 0 0 227.263 3.074 40 30 BGEBRN C=C(C)Oc1ccc2c(C)cc(=O)oc2c1 ZINC000000156098 187407131 /nfs/dbraw/zinc/40/71/31/187407131.db2.gz KIRICTAPFKQQMJ-UHFFFAOYSA-N 0 0 216.236 3.014 40 30 BGEBRN CC1=C2C[C@]3(CC1)C(=O)CC(C)(C)CC3=CC2=O ZINC000000162164 168122161 /nfs/dbraw/zinc/12/21/61/168122161.db2.gz HNYFEPMUHNBUCT-WBMJQRKESA-N 0 0 244.334 3.227 40 30 BGEBRN CC1=C2C[C@@]3(CC1)C(=O)CC(C)(C)CC3=CC2=O ZINC000000162169 168120429 /nfs/dbraw/zinc/12/04/29/168120429.db2.gz HNYFEPMUHNBUCT-BLLLJJGKSA-N 0 0 244.334 3.227 40 30 BGEBRN Cc1ccc(O)c(NC2=CC(=O)CC(C)(C)C2)c1 ZINC000000186193 357150246 /nfs/dbraw/zinc/15/02/46/357150246.db2.gz MHKKWWODTYQOOY-UHFFFAOYSA-N 0 0 245.322 3.386 40 30 BGEBRN Cc1csc(NC(=O)c2ccccc2)c1C#N ZINC000000240837 369372975 /nfs/dbraw/zinc/37/29/75/369372975.db2.gz VQBCPBHKSKKUDM-UHFFFAOYSA-N 0 0 242.303 3.181 40 30 BGEBRN CC1(C(Cl)(Cl)Cl)C=CC(=NO)C=C1 ZINC000000255871 383848914 /nfs/dbraw/zinc/84/89/14/383848914.db2.gz FFIUGWWVIJGPJQ-UHFFFAOYSA-N 0 0 240.517 3.319 40 30 BGEBRN Cc1cc(C)c(C#N)c(Nc2ccccc2F)n1 ZINC000000278516 177837669 /nfs/dbraw/zinc/83/76/69/177837669.db2.gz XLPHDPOBRNQGRS-UHFFFAOYSA-N 0 0 241.269 3.453 40 30 BGEBRN COc1cc(/C=N/c2ccccc2C)ccc1O ZINC000000280715 174941425 /nfs/dbraw/zinc/94/14/25/174941425.db2.gz WPGWTFJKCYVKPU-MHWRWJLKSA-N 0 0 241.290 3.460 40 30 BGEBRN CN(C)c1ccc(/C=N/c2ccccc2C#N)cc1 ZINC000000294460 383850754 /nfs/dbraw/zinc/85/07/54/383850754.db2.gz XPCNELHLUAQLJM-LDADJPATSA-N 0 0 249.317 3.375 40 30 BGEBRN CC(C)CCc1ccc(C#N)c(=S)[nH]1 ZINC000000322446 166916641 /nfs/dbraw/zinc/91/66/41/166916641.db2.gz VSAUEYCBRZAHPG-UHFFFAOYSA-N 0 0 206.314 3.204 40 30 BGEBRN C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]12 ZINC000000338264 191942997 /nfs/dbraw/zinc/94/29/97/191942997.db2.gz NETSQGRTUNRXEO-FQUUOJAGSA-N 0 0 230.307 3.017 40 30 biogenic,in-vitro BGEBRN CCc1ccc(-c2ccc(C#N)cc2)nc1 ZINC000000361816 171777767 /nfs/dbraw/zinc/77/77/67/171777767.db2.gz TUENMDWVPMFBFB-UHFFFAOYSA-N 0 0 208.264 3.183 40 30 BGEBRN N#Cc1cccnc1Nc1cccc(Cl)c1 ZINC000000387641 181154058 /nfs/dbraw/zinc/15/40/58/181154058.db2.gz IKOZKDSKKYJPSD-UHFFFAOYSA-N 0 0 229.670 3.350 40 30 BGEBRN N#C[C@H](CCc1ccccn1)c1ccccc1 ZINC000000393228 181064016 /nfs/dbraw/zinc/06/40/16/181064016.db2.gz GJBAGYOJKGCKJG-AWEZNQCLSA-N 0 0 222.291 3.322 40 30 BGEBRN N#C[C@@H](CCc1ccccn1)c1ccccc1 ZINC000000393229 181054821 /nfs/dbraw/zinc/05/48/21/181054821.db2.gz GJBAGYOJKGCKJG-CQSZACIVSA-N 0 0 222.291 3.322 40 30 BGEBRN CCSc1nc2ccc(OC)cc2cc1C#N ZINC000000422037 343055328 /nfs/dbraw/zinc/05/53/28/343055328.db2.gz NCOJTEWHCDVDKH-UHFFFAOYSA-N 0 0 244.319 3.227 40 30 BGEBRN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(C)C3=C[C@H]12 ZINC000000484945 385374008 /nfs/dbraw/zinc/37/40/08/385374008.db2.gz VABBBANAQPBXBX-UXIGCNINSA-N 0 0 230.307 3.161 40 30 BGEBRN S=C(NN=C1CCCCC1)Nc1ccccc1 ZINC000000491758 183311372 /nfs/dbraw/zinc/31/13/72/183311372.db2.gz DKPNMLOFWYWURL-UHFFFAOYSA-N 0 0 247.367 3.293 40 30 BGEBRN COc1cc(/C=N/c2ccc(C)cc2)ccc1O ZINC000000498513 174941046 /nfs/dbraw/zinc/94/10/46/174941046.db2.gz WOHNYSCHFCWUAS-MHWRWJLKSA-N 0 0 241.290 3.460 40 30 BGEBRN O=[N+]([O-])c1cccc(/N=C/c2ccc(F)cc2)c1 ZINC000000524213 342689155 /nfs/dbraw/zinc/68/91/55/342689155.db2.gz OIBODIYAECWOGN-OQLLNIDSSA-N 0 0 244.225 3.485 40 30 BGEBRN Oc1ccccc1/N=C/c1ccc(F)cc1 ZINC000000524239 183300334 /nfs/dbraw/zinc/30/03/34/183300334.db2.gz IUPUQXNVHRUSEI-OQLLNIDSSA-N 0 0 215.227 3.282 40 30 BGEBRN COc1cccc(/C=N\c2ccccc2)c1 ZINC000000524394 175241567 /nfs/dbraw/zinc/24/15/67/175241567.db2.gz VJHZSENXMPQTOD-PTNGSMBKSA-N 0 0 211.264 3.446 40 30 BGEBRN COc1ccc(/N=C\c2cccc(OC)c2)cc1 ZINC000000524427 175049415 /nfs/dbraw/zinc/04/94/15/175049415.db2.gz BLSMRCUXMAGGET-WJDWOHSUSA-N 0 0 241.290 3.454 40 30 BGEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)CCCC(=C)[C@H]3C[C@@H]12 ZINC000000525655 187875894 /nfs/dbraw/zinc/87/58/94/187875894.db2.gz CVUANYCQTOGILD-JLNYLFASSA-N 0 0 232.323 3.241 40 30 endogenous,in-man BGEBRN C[C@H]1CCCC(=CNc2cccc(O)c2)C1=O ZINC000000529717 357165805 /nfs/dbraw/zinc/16/58/05/357165805.db2.gz ARAOOVMZIXCJML-RGAIUGGKSA-N 0 0 231.295 3.077 40 30 BGEBRN C[C@@H]1CCCC(=CNc2cccc(O)c2)C1=O ZINC000000529719 357165780 /nfs/dbraw/zinc/16/57/80/357165780.db2.gz ARAOOVMZIXCJML-QLWWJYNRSA-N 0 0 231.295 3.077 40 30 BGEBRN Cc1sc(C(=O)Nc2ccco2)c(C#N)c1C ZINC000000802015 350105244 /nfs/dbraw/zinc/10/52/44/350105244.db2.gz ZUSBDMQDCSKYPA-UHFFFAOYSA-N 0 0 246.291 3.082 40 30 BGEBRN Oc1ccc(Cl)cc1/C=N/c1cccnc1 ZINC000000826567 183273755 /nfs/dbraw/zinc/27/37/55/183273755.db2.gz YVMCMPOWVGYWIS-VIZOYTHASA-N 0 0 232.670 3.191 40 30 BGEBRN Cc1ccc(C(=O)[C@@H](C#N)c2ccccc2)cc1 ZINC000001089849 388652128 /nfs/dbraw/zinc/65/21/28/388652128.db2.gz JBAMNRZYBNATRZ-HNNXBMFYSA-N 0 0 235.286 3.485 40 30 BGEBRN N#Cc1cc(Cl)c(N2CCCCC2)cc1C#N ZINC000001100148 132313946 /nfs/dbraw/zinc/31/39/46/132313946.db2.gz CCJXCTCPVXDVIC-UHFFFAOYSA-N 0 0 245.713 3.074 40 30 BGEBRN N#Cc1ccccc1-c1ccccc1C=O ZINC000001257104 181144411 /nfs/dbraw/zinc/14/44/11/181144411.db2.gz DAJILHJPFBUYMZ-UHFFFAOYSA-N 0 0 207.232 3.038 40 30 BGEBRN N#Cc1ccccc1-c1cccc(C=O)c1 ZINC000001258208 181144200 /nfs/dbraw/zinc/14/42/00/181144200.db2.gz KVPZVMLTYRMJNO-UHFFFAOYSA-N 0 0 207.232 3.038 40 30 BGEBRN N#Cc1ccccc1CCc1ccccc1 ZINC000001433320 181145651 /nfs/dbraw/zinc/14/56/51/181145651.db2.gz OXQILFVQUJWBPI-UHFFFAOYSA-N 0 0 207.276 3.343 40 30 BGEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NC(C)(C)C)C2 ZINC000001448527 359825998 /nfs/dbraw/zinc/82/59/98/359825998.db2.gz YFHUIBVOBWLDFX-NHYWBVRUSA-N 0 0 235.371 3.284 40 30 BGEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NC(C)(C)C)C2 ZINC000001448528 188223112 /nfs/dbraw/zinc/22/31/12/188223112.db2.gz YFHUIBVOBWLDFX-IAQYHMDHSA-N 0 0 235.371 3.284 40 30 BGEBRN C=CCOc1ccc(C(=O)c2ccccc2)cc1 ZINC000001556191 386641646 /nfs/dbraw/zinc/64/16/46/386641646.db2.gz VRWGRLFEHAONPN-UHFFFAOYSA-N 0 0 238.286 3.482 40 30 BGEBRN C=CCc1cc(C(=O)c2ccccc2)ccc1O ZINC000001556193 188225046 /nfs/dbraw/zinc/22/50/46/188225046.db2.gz LAYDWXPSHJFRPU-UHFFFAOYSA-N 0 0 238.286 3.352 40 30 BGEBRN C=CCOc1ccc(C)cc1Br ZINC000001556224 386641154 /nfs/dbraw/zinc/64/11/54/386641154.db2.gz DEEPWKNTUYRJHZ-UHFFFAOYSA-N 0 0 227.101 3.322 40 30 BGEBRN C(#Cc1ccccc1)COc1ccccc1 ZINC000001556257 166226073 /nfs/dbraw/zinc/22/60/73/166226073.db2.gz ZZWYPJJFBHEPLG-UHFFFAOYSA-N 0 0 208.260 3.117 40 30 BGEBRN COc1ccc(OCC#Cc2ccccc2)cc1 ZINC000001556262 187364921 /nfs/dbraw/zinc/36/49/21/187364921.db2.gz LVNXRICWWXAFSE-UHFFFAOYSA-N 0 0 238.286 3.126 40 30 BGEBRN COc1ccc2c(c1)CC[C@]1(C)CC(=O)C=C21 ZINC000001556399 175210094 /nfs/dbraw/zinc/21/00/94/175210094.db2.gz HGVYAVOYJCIYMV-OAHLLOKOSA-N 0 0 228.291 3.004 40 30 BGEBRN C=C1CC(C)(C)[C@@H](c2ccccc2)OC1=O ZINC000001557788 187712258 /nfs/dbraw/zinc/71/22/58/187712258.db2.gz UNKRPXTYEKVFCV-GFCCVEGCSA-N 0 0 216.280 3.257 40 30 BGEBRN C=C(C)C(=O)Nc1ccc(NC(C)C)cc1 ZINC000001558226 355907198 /nfs/dbraw/zinc/90/71/98/355907198.db2.gz SLHDOPUIZPVUFW-UHFFFAOYSA-N 0 0 218.300 3.022 40 30 BGEBRN C=C(C)COC(=O)c1c(C)cc(C)cc1C ZINC000001561976 355907080 /nfs/dbraw/zinc/90/70/80/355907080.db2.gz OYWITHIPYOBNRA-UHFFFAOYSA-N 0 0 218.296 3.345 40 30 BGEBRN Cc1cccc(C(=O)Cc2cccc(C#N)c2)c1 ZINC000001562868 179004268 /nfs/dbraw/zinc/00/42/68/179004268.db2.gz FDFOYUIBDVLIBR-UHFFFAOYSA-N 0 0 235.286 3.292 40 30 BGEBRN CCC(=O)/C(C)=C/c1ccccc1OC ZINC000001564027 168196487 /nfs/dbraw/zinc/19/64/87/168196487.db2.gz IPMMBAZCTJIBSX-MDZDMXLPSA-N 0 0 204.269 3.078 40 30 BGEBRN CCCCCCCCC[N+]1([O-])CCOCC1 ZINC000001565881 342703183 /nfs/dbraw/zinc/70/31/83/342703183.db2.gz AQAVFHOTSOJIGA-UHFFFAOYSA-N 0 0 229.364 3.082 40 30 BGEBRN CCCCCCCCCC[N+]1([O-])CCOCC1 ZINC000001565882 534983932 /nfs/dbraw/zinc/98/39/32/534983932.db2.gz RHZYVZOUQVXQRF-UHFFFAOYSA-N 0 0 243.391 3.472 40 30 BGEBRN CCCCCCCCCOC[C@@H]1CO1 ZINC000001565887 383905079 /nfs/dbraw/zinc/90/50/79/383905079.db2.gz KEKXMAURKVLACV-GFCCVEGCSA-N 0 0 200.322 3.152 40 30 BGEBRN COc1ccc([C@@]2(C)C=C(C)C=C(C)C2=O)cc1 ZINC000001565905 190971086 /nfs/dbraw/zinc/97/10/86/190971086.db2.gz QZEXSJPWGFHRIM-MRXNPFEDSA-N 0 0 242.318 3.428 40 30 BGEBRN C=C1C(=O)O[C@@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@H]12 ZINC000001567077 574411224 /nfs/dbraw/zinc/41/12/24/574411224.db2.gz PXOYOCNNSUAQNS-YYWQGFNFSA-N 0 0 232.323 3.241 40 30 endogenous,in-man BGEBRN CC(=O)C1=CN(Cc2ccccc2)C=C(C)C1 ZINC000001567203 383904974 /nfs/dbraw/zinc/90/49/74/383904974.db2.gz HSFUOCFDKDABGW-UHFFFAOYSA-N 0 0 227.307 3.269 40 30 BGEBRN C=C1CC2(CCC(C(C)(C)C)CC2)OC1=O ZINC000001567434 386641368 /nfs/dbraw/zinc/64/13/68/386641368.db2.gz ADKINWFQEOHABV-UHFFFAOYSA-N 0 0 222.328 3.465 40 30 BGEBRN COc1cccc2c1CCC1=CC(=O)CC[C@@]21C ZINC000001569534 175301254 /nfs/dbraw/zinc/30/12/54/175301254.db2.gz VSZUGNOVOOTAQU-MRXNPFEDSA-N 0 0 242.318 3.188 40 30 BGEBRN C(C#Cc1ccccc1)#CCc1ccccc1 ZINC000001569627 355907000 /nfs/dbraw/zinc/90/70/00/355907000.db2.gz AFAXUPJQEIQWKO-UHFFFAOYSA-N 0 0 216.283 3.284 40 30 BGEBRN C(#Cc1ccccc1)CC#Cc1ccccc1 ZINC000001569628 166226176 /nfs/dbraw/zinc/22/61/76/166226176.db2.gz ZXNDUPPUCVTYLQ-UHFFFAOYSA-N 0 0 216.283 3.480 40 30 BGEBRN N#C[C@H](/C=C/c1ccccc1)Nc1ccccc1N ZINC000001570094 181063098 /nfs/dbraw/zinc/06/30/98/181063098.db2.gz VGMUDHZXGKWMGP-VNDWYCCKSA-N 0 0 249.317 3.286 40 30 BGEBRN N#C[C@@H](/C=C/c1ccccc1)Nc1ccccc1N ZINC000001570096 383906036 /nfs/dbraw/zinc/90/60/36/383906036.db2.gz VGMUDHZXGKWMGP-PLSXKVAHSA-N 0 0 249.317 3.286 40 30 BGEBRN CC(=O)N(O)c1ccccc1-c1ccccc1 ZINC000001570412 342703472 /nfs/dbraw/zinc/70/34/72/342703472.db2.gz WTOODOBBVZXDJU-UHFFFAOYSA-N 0 0 227.263 3.096 40 30 BGEBRN C=CCOC(=O)c1ccc(C(C)C)cc1 ZINC000001570898 191943455 /nfs/dbraw/zinc/94/34/55/191943455.db2.gz VPTHFDGXEAGQLM-UHFFFAOYSA-N 0 0 204.269 3.153 40 30 BGEBRN C=CCOc1ccccc1C(OCC)OCC ZINC000001570915 355907138 /nfs/dbraw/zinc/90/71/38/355907138.db2.gz HYRQKPRFCAWQAI-UHFFFAOYSA-N 0 0 236.311 3.323 40 30 BGEBRN CCCCCCCCCCC[C@H]([NH3+])C(=O)[O-] ZINC000001570999 168650271 /nfs/dbraw/zinc/65/02/71/168650271.db2.gz JZXHUPALAOUFMA-LBPRGKRZSA-N 0 0 229.364 3.319 40 30 in-vitro BGEBRN C=CC(=NC(C)(C)C)Nc1ccccc1OC ZINC000001572254 188274281 /nfs/dbraw/zinc/27/42/81/188274281.db2.gz BJXQQMOKILVDEB-UHFFFAOYSA-N 0 0 232.327 3.299 40 30 BGEBRN N#CCCSC(=S)C1=C(N)CCCC1 ZINC000001573801 342703824 /nfs/dbraw/zinc/70/38/24/342703824.db2.gz FLVBREAPXXYSGK-QMMMGPOBSA-N 0 0 226.370 3.171 40 30 BGEBRN CN(c1ccccc1)[C@H](C#N)CC(C)(C)C ZINC000001574887 342703797 /nfs/dbraw/zinc/70/37/97/342703797.db2.gz JPFLJPXURPUVSO-ZDUSSCGKSA-N 0 0 216.328 3.451 40 30 BGEBRN Cc1ccc(/C=N/N2CCCCCC2)cc1 ZINC000001574983 178357746 /nfs/dbraw/zinc/35/77/46/178357746.db2.gz FKMBZIIHZUQRKR-NTCAYCPXSA-N 0 0 216.328 3.205 40 30 BGEBRN C=C1C[C@@]2(C[C@@H](C)CCC2=C(C)C)OC1=O ZINC000001575208 355907335 /nfs/dbraw/zinc/90/73/35/355907335.db2.gz MWMLTGFFVGQSLF-IINYFYTJSA-N 0 0 220.312 3.385 40 30 BGEBRN C=C1C[C@@]2(C[C@H](C)CCC2=C(C)C)OC1=O ZINC000001575209 386642330 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CC[C@H](c1ccco1)[C@@H](C#N)C(=O)OC(C)(C)C ZINC000004887159 342753980 /nfs/dbraw/zinc/75/39/80/342753980.db2.gz BAQZABMJCMGYFW-WDEREUQCSA-N 0 0 249.310 3.255 40 30 BGEBRN C=CCSC(=S)c1cc2c([nH]1)CCCC2 ZINC000004893010 385016163 /nfs/dbraw/zinc/01/61/63/385016163.db2.gz ZWAIBAMLGVLADO-UHFFFAOYSA-N 0 0 237.393 3.488 40 30 BGEBRN C=CCOc1cccc(Br)c1 ZINC000004900497 348224842 /nfs/dbraw/zinc/22/48/42/348224842.db2.gz FIXOLQLLJSDRBF-UHFFFAOYSA-N 0 0 213.074 3.014 40 30 BGEBRN Oc1ccccc1C=NNc1cccc(Cl)c1 ZINC000004921939 183299127 /nfs/dbraw/zinc/29/91/27/183299127.db2.gz TVPVYSJFGPAIMP-OQLLNIDSSA-N 0 0 246.697 3.492 40 30 BGEBRN O=C[C@]1(F)CC1(c1ccccc1)c1ccccc1 ZINC000004934341 384090678 /nfs/dbraw/zinc/09/06/78/384090678.db2.gz HHQIYRXCDLOJOU-OAHLLOKOSA-N 0 0 240.277 3.284 40 30 BGEBRN Cc1ccc(C=NNc2ccccc2)o1 ZINC000004949561 136208148 /nfs/dbraw/zinc/20/81/48/136208148.db2.gz YJUKYXQAJZPXOO-UKTHLTGXSA-N 0 0 200.241 3.034 40 30 BGEBRN CO[C@@H]1CC[C@]2(C)[C@H](C)[C@H](C)C[C@@H]3O[C@@]32C1 ZINC000004962792 174765511 /nfs/dbraw/zinc/76/55/11/174765511.db2.gz RDEKXMCTWLLZAT-HUXGKSLCSA-N 0 0 224.344 3.005 40 30 BGEBRN CO[C@@H]1CC[C@]2(C)[C@H](C)[C@@H](C)C[C@@H]3O[C@@]32C1 ZINC000004962794 342755077 /nfs/dbraw/zinc/75/50/77/342755077.db2.gz RDEKXMCTWLLZAT-OKDXSUHISA-N 0 0 224.344 3.005 40 30 BGEBRN N#C[C@@H]1CC12c1ccccc1C(=O)c1ccccc12 ZINC000004973024 181058399 /nfs/dbraw/zinc/05/83/99/181058399.db2.gz IVTCZOMFBSTWLB-NSHDSACASA-N 0 0 245.281 3.061 40 30 BGEBRN CCC(CC)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000004974929 168332529 /nfs/dbraw/zinc/33/25/29/168332529.db2.gz AGHFBJYIZFCEIR-UHFFFAOYSA-N 0 0 221.260 3.183 40 30 BGEBRN N/N=C\c1cc2ccccc2c2ccccc12 ZINC000004982885 181185702 /nfs/dbraw/zinc/18/57/02/181185702.db2.gz XZZCPHNDVSXXST-YVLHZVERSA-N 0 0 220.275 3.286 40 30 BGEBRN N/N=C(\c1ccccc1)c1ccc(Cl)cc1 ZINC000004990556 181185568 /nfs/dbraw/zinc/18/55/68/181185568.db2.gz UAPAHLNYPGDDBX-DTQAZKPQSA-N 0 0 230.698 3.051 40 30 BGEBRN CC(C)N=Nc1cccc2cccc(N)c21 ZINC000004995725 384095747 /nfs/dbraw/zinc/09/57/47/384095747.db2.gz AUUQQYCTSJJIRT-UHFFFAOYSA-N 0 0 213.284 3.230 40 30 BGEBRN Cc1ccccc1/C=N\N=C\c1ccco1 ZINC000005030328 179245114 /nfs/dbraw/zinc/24/51/14/179245114.db2.gz OSCSBSPYOWVCBO-RRFADNKVSA-N 0 0 212.252 3.041 40 30 BGEBRN Cc1ccc(NN=Cc2ccco2)cc1 ZINC000005044214 344919736 /nfs/dbraw/zinc/91/97/36/344919736.db2.gz NBWHQJUZCXIJOG-LCYFTJDESA-N 0 0 200.241 3.034 40 30 BGEBRN O=C(/C=C(/c1ccccc1)N1CC1)c1ccccc1 ZINC000005045970 384098134 /nfs/dbraw/zinc/09/81/34/384098134.db2.gz XKMHMUQWANVWMS-SSZFMOIBSA-N 0 0 249.313 3.226 40 30 BGEBRN CCCC/C(C#N)=N\Oc1ccccc1 ZINC000005048418 342757116 /nfs/dbraw/zinc/75/71/16/342757116.db2.gz FNPYLWHEDLKAII-SDNWHVSQSA-N 0 0 202.257 3.135 40 30 BGEBRN N#C[C@]1(c2ccccc2)N=N[C@H]2CCCC[C@H]21 ZINC000005081664 181071664 /nfs/dbraw/zinc/07/16/64/181071664.db2.gz TYNSGSXOSWYHOS-HZSPNIEDSA-N 0 0 225.295 3.430 40 30 BGEBRN N#C[C@@]1(c2ccccc2)N=N[C@H]2CCCC[C@H]21 ZINC000005081666 181062429 /nfs/dbraw/zinc/06/24/29/181062429.db2.gz TYNSGSXOSWYHOS-RDBSUJKOSA-N 0 0 225.295 3.430 40 30 BGEBRN N#C[C@]1(c2ccccc2)N=N[C@H]2CCCC[C@@H]21 ZINC000005081667 181072056 /nfs/dbraw/zinc/07/20/56/181072056.db2.gz TYNSGSXOSWYHOS-MELADBBJSA-N 0 0 225.295 3.430 40 30 BGEBRN N#C[C@@]1(c2ccccc2)N=N[C@H]2CCCC[C@@H]21 ZINC000005081669 181062450 /nfs/dbraw/zinc/06/24/50/181062450.db2.gz TYNSGSXOSWYHOS-IHRRRGAJSA-N 0 0 225.295 3.430 40 30 BGEBRN O=C(Sc1ccccc1)[C@H]1OC12CCCCC2 ZINC000005105844 342758419 /nfs/dbraw/zinc/75/84/19/342758419.db2.gz HOAVZFYGAULHBP-GFCCVEGCSA-N 0 0 248.347 3.407 40 30 BGEBRN Clc1ccccc1NN=Cc1ccccn1 ZINC000005119139 342758268 /nfs/dbraw/zinc/75/82/68/342758268.db2.gz UCPMMMANZROVFT-DHDCSXOGSA-N 0 0 231.686 3.181 40 30 BGEBRN C/C=C/C=C/C(=O)c1cc(C)c(O)c(C)c1O ZINC000005132802 349221274 /nfs/dbraw/zinc/22/12/74/349221274.db2.gz RKKPUBAAIGFXOG-YTXTXJHMSA-N 0 0 232.279 3.030 40 30 biogenic,in-vitro BGEBRN CCCCC(=O)Nc1sc(C)c(C)c1C#N ZINC000005144853 344968958 /nfs/dbraw/zinc/96/89/58/344968958.db2.gz JAWBBHZWDFWLII-UHFFFAOYSA-N 0 0 236.340 3.365 40 30 BGEBRN CN(N=C(C1CC1)C1CC1)c1ccccc1 ZINC000005160648 342759061 /nfs/dbraw/zinc/75/90/61/342759061.db2.gz QFWOVLLSBMVQEC-UHFFFAOYSA-N 0 0 214.312 3.299 40 30 BGEBRN C(=N\N=C/c1cccs1)\c1cccs1 ZINC000005179853 166229990 /nfs/dbraw/zinc/22/99/90/166229990.db2.gz XVTPWYOBMHEEBR-OXAWKVHCSA-N 0 0 220.322 3.263 40 30 BGEBRN O=C(/C=C/c1ccc([N+](=O)[O-])s1)c1ccco1 ZINC000005186787 181836929 /nfs/dbraw/zinc/83/69/29/181836929.db2.gz GTSDUGSLGONLDI-HWKANZROSA-N 0 0 249.247 3.145 40 30 BGEBRN CC(=NNc1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000005220981 188157790 /nfs/dbraw/zinc/15/77/90/188157790.db2.gz BZPVJMZUXXJLAP-LCYFTJDESA-N 0 0 245.238 3.024 40 30 BGEBRN C=C1C(=O)O[C@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12 ZINC000005222126 188052412 /nfs/dbraw/zinc/05/24/12/188052412.db2.gz CVUANYCQTOGILD-UKTARXLSSA-N 0 0 232.323 3.241 40 30 BGEBRN CC1=CC[C@@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@]23C)C1=O ZINC000005232311 136215096 /nfs/dbraw/zinc/21/50/96/136215096.db2.gz BYZYQYOUMAVMHK-IPVBOJNNSA-N 0 0 248.366 3.099 40 30 BGEBRN CC1=CC[C@@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@]23C)C1=O ZINC000005232317 136215030 /nfs/dbraw/zinc/21/50/30/136215030.db2.gz BYZYQYOUMAVMHK-JAAXMTQOSA-N 0 0 248.366 3.099 40 30 BGEBRN CC1=CC[C@H]2[C@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000005232333 136215067 /nfs/dbraw/zinc/21/50/67/136215067.db2.gz BYZYQYOUMAVMHK-YGJAXBLXSA-N 0 0 248.366 3.099 40 30 BGEBRN CC1=CC[C@H]2[C@@H](CC[C@H]3C[C@@H](O)CC[C@@]32C)C1=O ZINC000005232340 136214989 /nfs/dbraw/zinc/21/49/89/136214989.db2.gz BYZYQYOUMAVMHK-HAFSJTIUSA-N 0 0 248.366 3.099 40 30 BGEBRN CCCCC#CCNc1ccc([N+](=O)[O-])cc1 ZINC000005250103 187363842 /nfs/dbraw/zinc/36/38/42/187363842.db2.gz VHIYHYMIBZJBPU-UHFFFAOYSA-N 0 0 232.283 3.200 40 30 BGEBRN CCCC(=O)C1=C(Cl)CC(C)(C)CC1=O ZINC000005297016 384109630 /nfs/dbraw/zinc/10/96/30/384109630.db2.gz IPGVYXQYMZWRLF-UHFFFAOYSA-N 0 0 228.719 3.238 40 30 BGEBRN Cc1ccc(N=Cc2n[nH]nc2C(C)(C)C)cc1 ZINC000005322548 178360171 /nfs/dbraw/zinc/36/01/71/178360171.db2.gz RZCNHLWXWVSZNU-OQLLNIDSSA-N 0 0 242.326 3.161 40 30 BGEBRN C(=Nc1ccccc1)c1n[nH]nc1-c1ccccc1 ZINC000005323875 166230137 /nfs/dbraw/zinc/23/01/37/166230137.db2.gz VCKIXOUSMGGDEX-LFIBNONCSA-N 0 0 248.289 3.222 40 30 BGEBRN C=C(C)CNC(=S)Nc1ccc(CC)cc1 ZINC000005333681 350264883 /nfs/dbraw/zinc/26/48/83/350264883.db2.gz WJIYAGBQVCBLNS-UHFFFAOYSA-N 0 0 234.368 3.112 40 30 BGEBRN Cc1ccc(/N=C/c2cc(C)ccc2O)nc1 ZINC000005337119 178359541 /nfs/dbraw/zinc/35/95/41/178359541.db2.gz XHMQYYAWSZPZLC-CXUHLZMHSA-N 0 0 226.279 3.155 40 30 BGEBRN Cc1ccc(/N=C/c2ccc(C)cc2O)nc1 ZINC000005337239 178359265 /nfs/dbraw/zinc/35/92/65/178359265.db2.gz BTKMCZAXKMICLY-CXUHLZMHSA-N 0 0 226.279 3.155 40 30 BGEBRN Cc1nc2ccccc2n1[C@@H]1CCCC/C1=N\O ZINC000005337949 180102816 /nfs/dbraw/zinc/10/28/16/180102816.db2.gz BEQZKODZRTYYCE-RGHBXIHOSA-N 0 0 243.310 3.290 40 30 BGEBRN Cc1nc2ccccc2n1[C@H]1CCCC/C1=N\O ZINC000005337951 180104439 /nfs/dbraw/zinc/10/44/39/180104439.db2.gz BEQZKODZRTYYCE-AOHITCTBSA-N 0 0 243.310 3.290 40 30 BGEBRN COc1ccccc1C=NNc1ccccc1 ZINC000005361788 136215171 /nfs/dbraw/zinc/21/51/71/136215171.db2.gz DRTOXVMLDGORBL-RVDMUPIBSA-N 0 0 226.279 3.141 40 30 BGEBRN C/C(CSc1nc2ccccc2s1)=N/O ZINC000005369836 342762735 /nfs/dbraw/zinc/76/27/35/342762735.db2.gz HXDDDZCBDVPFBD-GHXNOFRVSA-N 0 0 238.337 3.239 40 30 BGEBRN CC(C)(C)C1=C/C(=N\O)C(C(C)(C)C)=CC1=O ZINC000005383576 342763037 /nfs/dbraw/zinc/76/30/37/342763037.db2.gz NKFGKSMHGXDTOG-RVDMUPIBSA-N 0 0 235.327 3.344 40 30 BGEBRN C/C(=N\OC(=O)c1ccccc1)c1ccccc1 ZINC000005411980 322815019 /nfs/dbraw/zinc/81/50/19/322815019.db2.gz KLJLQTJYNGGTIU-FOWTUZBSSA-N 0 0 239.274 3.268 40 30 BGEBRN NC(=S)NN=C1CCCCCCCCCC1 ZINC000005413434 181318582 /nfs/dbraw/zinc/31/85/82/181318582.db2.gz OBZHOWQYIFQGLN-UHFFFAOYSA-N 0 0 241.404 3.090 40 30 BGEBRN CCC(=N\O)/C(=N/O)c1ccc(C(C)C)cc1 ZINC000005414706 168197474 /nfs/dbraw/zinc/19/74/74/168197474.db2.gz DOBCLIMQRGTIME-QUMQEAAQSA-N 0 0 234.299 3.229 40 30 BGEBRN CCC/C(C)=N/N(C)C(=S)c1ccccc1 ZINC000005417152 168425472 /nfs/dbraw/zinc/42/54/72/168425472.db2.gz LTTCLBRMXMUKDZ-SDNWHVSQSA-N 0 0 234.368 3.470 40 30 BGEBRN CCCCC/C(=N\O)c1ccc(C)cc1O ZINC000005417765 342763532 /nfs/dbraw/zinc/76/35/32/342763532.db2.gz XIBZFFOBRIKQRD-WYMLVPIESA-N 0 0 221.300 3.459 40 30 BGEBRN Fc1ccc(NN=Cc2cccc(F)c2)cc1 ZINC000005418000 180976777 /nfs/dbraw/zinc/97/67/77/180976777.db2.gz CHSMIBXFYAEGRQ-CXUHLZMHSA-N 0 0 232.233 3.411 40 30 BGEBRN CCCCCOc1ccc(/C(C)=N/O)c(O)c1 ZINC000005418790 342763669 /nfs/dbraw/zinc/76/36/69/342763669.db2.gz PILRFHODWVJOMJ-GXDHUFHOSA-N 0 0 237.299 3.159 40 30 BGEBRN CC(C)CC/C(CC(C)C)=N/C[C@@H](C)O ZINC000005452769 342764291 /nfs/dbraw/zinc/76/42/91/342764291.db2.gz GBOVEMMMLJJGQV-HUTFPVNGSA-N 0 0 213.365 3.291 40 30 BGEBRN CC/C(=N/N=C(/CC)c1ccc[nH]1)c1ccc[nH]1 ZINC000005459105 384116134 /nfs/dbraw/zinc/11/61/34/384116134.db2.gz SUCCMOODTJHHIP-WHYMJUELSA-N 0 0 242.326 3.356 40 30 BGEBRN CC/C=C/CCOC(=O)[C@H]1O[C@H]1c1ccccc1 ZINC000005459534 384114707 /nfs/dbraw/zinc/11/47/07/384114707.db2.gz HNCSJAKFOIKVEN-NVFZZLLCSA-N 0 0 246.306 3.026 40 30 BGEBRN CC/C=C/CCOC(=O)[C@@H]1O[C@H]1c1ccccc1 ZINC000005459539 384115054 /nfs/dbraw/zinc/11/50/54/384115054.db2.gz HNCSJAKFOIKVEN-PUWCWTCHSA-N 0 0 246.306 3.026 40 30 BGEBRN COc1ccc([C@]2(C)C=C(C)C=C(C)C2=O)cc1 ZINC000005492506 342764816 /nfs/dbraw/zinc/76/48/16/342764816.db2.gz QZEXSJPWGFHRIM-INIZCTEOSA-N 0 0 242.318 3.428 40 30 BGEBRN O=C1C=C2CCCC[C@H]2[C@@H]2CCCC[C@@H]12 ZINC000005494861 346619024 /nfs/dbraw/zinc/61/90/24/346619024.db2.gz JRMDUKMUBDZKCX-FRRDWIJNSA-N 0 0 204.313 3.492 40 30 BGEBRN O=C1C=C2CCCC[C@H]2[C@H]2CCCC[C@@H]12 ZINC000005494864 346618849 /nfs/dbraw/zinc/61/88/49/346618849.db2.gz JRMDUKMUBDZKCX-JHJVBQTASA-N 0 0 204.313 3.492 40 30 BGEBRN O=C1C=C2CCCC[C@H]2[C@@H]2CCCC[C@H]12 ZINC000005494869 346619120 /nfs/dbraw/zinc/61/91/20/346619120.db2.gz JRMDUKMUBDZKCX-AGIUHOORSA-N 0 0 204.313 3.492 40 30 BGEBRN O=C1C=C2CCCC[C@H]2[C@H]2CCCC[C@H]12 ZINC000005494872 346618817 /nfs/dbraw/zinc/61/88/17/346618817.db2.gz JRMDUKMUBDZKCX-UPJWGTAASA-N 0 0 204.313 3.492 40 30 BGEBRN CN(c1ccccc1)[C@@H](C#N)CC(C)(C)C ZINC000005498837 342764761 /nfs/dbraw/zinc/76/47/61/342764761.db2.gz JPFLJPXURPUVSO-CYBMUJFWSA-N 0 0 216.328 3.451 40 30 BGEBRN C=CCC(=S)NCCc1c[nH]c2ccccc12 ZINC000005500457 188052248 /nfs/dbraw/zinc/05/22/48/188052248.db2.gz IYVBEJWPJTUBIB-UHFFFAOYSA-N 0 0 244.363 3.204 40 30 BGEBRN CSC(=S)NN=C1CCCCCCC1 ZINC000005515289 384118970 /nfs/dbraw/zinc/11/89/70/384118970.db2.gz ZTAFIHQPRHFFCE-UHFFFAOYSA-N 0 0 230.402 3.324 40 30 BGEBRN N#Cc1ccc(Cl)n2c3ccccc3nc12 ZINC000005532816 181111560 /nfs/dbraw/zinc/11/15/60/181111560.db2.gz XAKLTNZTNFMAMY-UHFFFAOYSA-N 0 0 227.654 3.013 40 30 BGEBRN Cc1ccc(O)c(/C(Cc2ccccc2)=N\O)c1 ZINC000005541901 342765613 /nfs/dbraw/zinc/76/56/13/342765613.db2.gz KMSTZHDPGZSQNA-PEZBUJJGSA-N 0 0 241.290 3.122 40 30 BGEBRN Cc1ccc(C)c(C2(C)CC([C@@H]3CO3)C2)c1 ZINC000005542417 384117928 /nfs/dbraw/zinc/11/79/28/384117928.db2.gz JNXDTRSBKCLKTL-BLZCZZARSA-N 0 0 216.324 3.370 40 30 BGEBRN Cc1ccc(C)c(C2(C)CC([C@H]3CO3)C2)c1 ZINC000005542419 178468059 /nfs/dbraw/zinc/46/80/59/178468059.db2.gz JNXDTRSBKCLKTL-HNFVBEJKSA-N 0 0 216.324 3.370 40 30 BGEBRN Cc1ccc(/C(Cc2ccccc2)=N/O)c(O)c1 ZINC000005542512 178350971 /nfs/dbraw/zinc/35/09/71/178350971.db2.gz QUAFWSHJZCQWDS-JQIJEIRASA-N 0 0 241.290 3.122 40 30 BGEBRN CCNC(=S)N=NCc1ccc(C(C)C)cc1 ZINC000005548581 346623671 /nfs/dbraw/zinc/62/36/71/346623671.db2.gz RRYZUIQNAVAWFB-OQLLNIDSSA-N 0 0 249.383 3.039 40 30 BGEBRN C=CCNC(=S)Nc1c(C)cc(C)cc1C ZINC000005552494 166396590 /nfs/dbraw/zinc/39/65/90/166396590.db2.gz HZMZEIRGDJLPCG-UHFFFAOYSA-N 0 0 234.368 3.084 40 30 BGEBRN CC(C)=NSc1ccccc1[N+](=O)[O-] ZINC000005555061 386757860 /nfs/dbraw/zinc/75/78/60/386757860.db2.gz CALYUGSKEAEQJH-UHFFFAOYSA-N 0 0 210.258 3.083 40 30 BGEBRN CCC[C@H](C(=O)CC#N)C1CCCCC1 ZINC000005560806 384121974 /nfs/dbraw/zinc/12/19/74/384121974.db2.gz BGHQPNJGBXGVRL-LBPRGKRZSA-N 0 0 207.317 3.466 40 30 BGEBRN O=C(/C=C\[C@@H]1CCC[C@H](O)C1)C1CCCCC1 ZINC000005566722 384120163 /nfs/dbraw/zinc/12/01/63/384120163.db2.gz IKAWQSXBEAGLTD-OPLMWYLZSA-N 0 0 236.355 3.243 40 30 BGEBRN O=C(/C=C/[C@H]1CCC[C@H](O)C1)C1CCCCC1 ZINC000005566723 384121650 /nfs/dbraw/zinc/12/16/50/384121650.db2.gz IKAWQSXBEAGLTD-MEBOZDAKSA-N 0 0 236.355 3.243 40 30 BGEBRN Nc1ccccc1C(=O)/C=C/c1ccccc1 ZINC000005581854 181751864 /nfs/dbraw/zinc/75/18/64/181751864.db2.gz XKXLBHSNDSFICW-ZHACJKMWSA-N 0 0 223.275 3.165 40 30 BGEBRN C(=N/c1nonc1-c1ccccc1)\c1ccccc1 ZINC000005600577 166229753 /nfs/dbraw/zinc/22/97/53/166229753.db2.gz YCXLCAHABROJDC-LFIBNONCSA-N 0 0 249.273 3.487 40 30 BGEBRN C=CCCC[C@@H](C#N)c1ccc2c(c1)OCO2 ZINC000005600951 166245858 /nfs/dbraw/zinc/24/58/58/166245858.db2.gz OWQUDBSBQNWQFM-LBPRGKRZSA-N 0 0 229.279 3.379 40 30 BGEBRN C(#Cc1ccccc1)/C=N\c1ccccc1 ZINC000005601000 166226211 /nfs/dbraw/zinc/22/62/11/166226211.db2.gz CQPDOPCUMQSGHZ-SSZFMOIBSA-N 0 0 205.260 3.441 40 30 BGEBRN C=CC[C@@H](OC=O)c1ccccc1Cl ZINC000005601121 187536690 /nfs/dbraw/zinc/53/66/90/187536690.db2.gz CBFOACORNJOPGA-LLVKDONJSA-N 0 0 210.660 3.130 40 30 BGEBRN C/N=C1/CC(SC)=C1c1ccc(F)cc1 ZINC000005612763 342767109 /nfs/dbraw/zinc/76/71/09/342767109.db2.gz OUYNBNGKSGXCAA-UVTDQMKNSA-N 0 0 221.300 3.374 40 30 BGEBRN C(=NNc1ccc2ccccc2n1)c1cccnc1 ZINC000005614737 166229896 /nfs/dbraw/zinc/22/98/96/166229896.db2.gz WQVDCAKIFJCHGA-GZTJUZNOSA-N 0 0 248.289 3.076 40 30 BGEBRN C#CCON=C(c1ccccc1)c1ccccc1 ZINC000005638364 187758983 /nfs/dbraw/zinc/75/89/83/187758983.db2.gz LGSVUDUWBGDBJZ-UHFFFAOYSA-N 0 0 235.286 3.089 40 30 BGEBRN Cc1cc2c(oc3ccccc3c2=O)c(C#N)c1C ZINC000005664584 178276246 /nfs/dbraw/zinc/27/62/46/178276246.db2.gz UKPXSGGCUAQRQY-UHFFFAOYSA-N 0 0 249.269 3.435 40 30 BGEBRN N#Cc1c(Cl)ncc2c1CCCCCC2 ZINC000005670272 181073567 /nfs/dbraw/zinc/07/35/67/181073567.db2.gz CBHJGEVVZVXYOS-UHFFFAOYSA-N 0 0 220.703 3.266 40 30 BGEBRN C#CCO[C@@H](C)n1cccc1-c1cccs1 ZINC000005672247 166196488 /nfs/dbraw/zinc/19/64/88/166196488.db2.gz FVQLDKAAMHAAGW-NSHDSACASA-N 0 0 231.320 3.385 40 30 BGEBRN C#CCO[C@H](C)n1cccc1-c1cccs1 ZINC000005675617 385636147 /nfs/dbraw/zinc/63/61/47/385636147.db2.gz FVQLDKAAMHAAGW-LLVKDONJSA-N 0 0 231.320 3.385 40 30 BGEBRN C=C1C[C@@]2(C[C@@H]3CC[C@@]2(C)C3(C)C)OC1=O ZINC000005706375 386812902 /nfs/dbraw/zinc/81/29/02/386812902.db2.gz XMCGNUFPHMPXRL-BPNCWPANSA-N 0 0 220.312 3.075 40 30 BGEBRN C=C1C[C@@]2(C[C@H]3CC[C@]2(C)C3(C)C)OC1=O ZINC000005706376 386813281 /nfs/dbraw/zinc/81/32/81/386813281.db2.gz XMCGNUFPHMPXRL-HONMWMINSA-N 0 0 220.312 3.075 40 30 BGEBRN C=C1C[C@@]2(C[C@@H](C(C)C)CC[C@H]2C)OC1=O ZINC000005706377 386815761 /nfs/dbraw/zinc/81/57/61/386815761.db2.gz RCPRGCITNFDWOT-DYEKYZERSA-N 0 0 222.328 3.321 40 30 BGEBRN C=C1C[C@@]2(C[C@@H](C(C)C)CC[C@@H]2C)OC1=O ZINC000005706378 187874259 /nfs/dbraw/zinc/87/42/59/187874259.db2.gz RCPRGCITNFDWOT-OBJOEFQTSA-N 0 0 222.328 3.321 40 30 BGEBRN C=C1C[C@@]2(C[C@H](C(C)C)CC[C@H]2C)OC1=O ZINC000005706379 188225234 /nfs/dbraw/zinc/22/52/34/188225234.db2.gz RCPRGCITNFDWOT-BZPMIXESSA-N 0 0 222.328 3.321 40 30 BGEBRN C=C1C[C@@]2(C[C@H](C(C)C)CC[C@@H]2C)OC1=O ZINC000005706380 355358654 /nfs/dbraw/zinc/35/86/54/355358654.db2.gz RCPRGCITNFDWOT-SCRDCRAPSA-N 0 0 222.328 3.321 40 30 BGEBRN COc1ccc([C@H]2/C(=N/O)CCC[C@H]2C)cc1 ZINC000005707454 342768898 /nfs/dbraw/zinc/76/88/98/342768898.db2.gz WOQDQFVGOXQPPQ-UZFRGZEBSA-N 0 0 233.311 3.429 40 30 BGEBRN CCCCOc1ccc(/C=C/C(C)=O)cc1 ZINC000005713123 346627361 /nfs/dbraw/zinc/62/73/61/346627361.db2.gz VPZHZTBKGWXHFJ-AATRIKPKSA-N 0 0 218.296 3.468 40 30 BGEBRN CC(C)(/C=N/O)SCc1ccccc1 ZINC000005726523 384127884 /nfs/dbraw/zinc/12/78/84/384127884.db2.gz NJUJTPXZELHOIW-FMIVXFBMSA-N 0 0 209.314 3.158 40 30 BGEBRN C=CCSc1cc(C)nc(SCC=C)n1 ZINC000005744144 187644390 /nfs/dbraw/zinc/64/43/90/187644390.db2.gz WBCLNUKRIMMDEV-UHFFFAOYSA-N 0 0 238.381 3.341 40 30 BGEBRN O=C(/C=C/Cl)c1cc([N+](=O)[O-])ccc1Cl ZINC000005749616 385043802 /nfs/dbraw/zinc/04/38/02/385043802.db2.gz UQCXMANLCFGIDO-ONEGZZNKSA-N 0 0 246.049 3.183 40 30 BGEBRN CC1=C2CC(C)(C)CC(=O)[C@]2(C)CCC1=O ZINC000005757555 168089288 /nfs/dbraw/zinc/08/92/88/168089288.db2.gz INSMWTOXPYWLCT-CQSZACIVSA-N 0 0 220.312 3.061 40 30 BGEBRN CC1=C2CC[C@@]3(C)C(=CC[C@H]3O)[C@]2(C)CCC1=O ZINC000005757563 168090368 /nfs/dbraw/zinc/09/03/68/168090368.db2.gz CECRYSXEWPEPGN-OAGGEKHMSA-N 0 0 246.350 3.163 40 30 BGEBRN CC1=C2CC[C@@]3(C)C(=CC[C@@H]3O)[C@]2(C)CCC1=O ZINC000005757565 168089390 /nfs/dbraw/zinc/08/93/90/168089390.db2.gz CECRYSXEWPEPGN-XHSDSOJGSA-N 0 0 246.350 3.163 40 30 BGEBRN C=C1C(=O)O[C@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]12 ZINC000005759008 187364029 /nfs/dbraw/zinc/36/40/29/187364029.db2.gz PXOYOCNNSUAQNS-YARBFKLUSA-N 0 0 232.323 3.241 40 30 endogenous,in-man BGEBRN CC(C)Cc1ccc(C[C@@H](C)C=O)cc1 ZINC000005760140 187930103 /nfs/dbraw/zinc/93/01/03/187930103.db2.gz YLIXVKUWWOQREC-GFCCVEGCSA-N 0 0 204.313 3.263 40 30 BGEBRN CC(C)Cc1ccc(C[C@H](C)C=O)cc1 ZINC000005760142 342769704 /nfs/dbraw/zinc/76/97/04/342769704.db2.gz YLIXVKUWWOQREC-LBPRGKRZSA-N 0 0 204.313 3.263 40 30 BGEBRN Fc1ccc(/N=C/c2ccco2)c(F)c1 ZINC000005770286 342769768 /nfs/dbraw/zinc/76/97/68/342769768.db2.gz ACAGMCQMBPIOST-VGOFMYFVSA-N 0 0 207.179 3.308 40 30 BGEBRN CCCC[C@@](C#N)(C(=O)OCC)C(C)(C)C ZINC000005784410 342770068 /nfs/dbraw/zinc/77/00/68/342770068.db2.gz BRHICGDQENVCRF-CYBMUJFWSA-N 0 0 225.332 3.296 40 30 BGEBRN C=CC[C@H](OCCC)c1ccc2c(c1)OCO2 ZINC000005785243 188051683 /nfs/dbraw/zinc/05/16/83/188051683.db2.gz KODWZKCBQQCBCS-LBPRGKRZSA-N 0 0 234.295 3.459 40 30 BGEBRN CCN(CC)C(=S)S[C@@H](C)ON=C(C)C ZINC000005794416 349141279 /nfs/dbraw/zinc/14/12/79/349141279.db2.gz XLRKYYZULCFOHS-VIFPVBQESA-N 0 0 248.417 3.105 40 30 BGEBRN CCN(CC)C(=S)S[C@H](C)ON=C(C)C ZINC000005794458 349140970 /nfs/dbraw/zinc/14/09/70/349140970.db2.gz XLRKYYZULCFOHS-SECBINFHSA-N 0 0 248.417 3.105 40 30 BGEBRN C(=NNc1ccncc1)c1c[nH]c2ccccc12 ZINC000005800537 166230310 /nfs/dbraw/zinc/23/03/10/166230310.db2.gz QDYKRIMHCSXOKX-LICLKQGHSA-N 0 0 236.278 3.009 40 30 BGEBRN COc1ccc(OC)c(/C=C\C(=O)C(C)(C)C)c1 ZINC000005810648 175164847 /nfs/dbraw/zinc/16/48/47/175164847.db2.gz DSNCWEGRIPVGQD-TWGQIWQCSA-N 0 0 248.322 3.332 40 30 BGEBRN COc1ccc(/C=C\C(=O)C(C)(C)C)cc1OC ZINC000005810741 175048416 /nfs/dbraw/zinc/04/84/16/175048416.db2.gz DUOQAPIZFRFCLJ-CLFYSBASSA-N 0 0 248.322 3.332 40 30 BGEBRN C=CCNC(=O)/C=C/c1ccc(C(C)(C)C)cc1 ZINC000005839641 134861190 /nfs/dbraw/zinc/86/11/90/134861190.db2.gz YFWUGGROSAIVKG-DHZHZOJOSA-N 0 0 243.350 3.300 40 30 BGEBRN O=C1c2ccccc2CC/C1=C/c1ccccn1 ZINC000005934749 342771910 /nfs/dbraw/zinc/77/19/10/342771910.db2.gz ZXFHIHFMBOWHPB-QBFSEMIESA-N 0 0 235.286 3.294 40 30 BGEBRN C=C1C[C@]2(O)O[C@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13 ZINC000006037677 188407719 /nfs/dbraw/zinc/40/77/19/188407719.db2.gz QRMPRVXWPCLVNI-LXFSFDBISA-N 0 0 236.355 3.112 40 30 endogenous,in-man BGEBRN O=C(/C=C/c1ccco1)/C=C\c1ccco1 ZINC000006058970 384142640 /nfs/dbraw/zinc/14/26/40/384142640.db2.gz XOOFLVNFEPIPIW-CGXWXWIYSA-N 0 0 214.220 3.168 40 30 BGEBRN N#C[C@H](OC(=O)c1ccccc1)c1ccccc1 ZINC000006116362 181066933 /nfs/dbraw/zinc/06/69/33/181066933.db2.gz AXAACNNFMJZAGJ-AWEZNQCLSA-N 0 0 237.258 3.108 40 30 biogenic,in-vitro BGEBRN COc1cc(C)c(/C=C\C(C)=O)c(C)c1C ZINC000006130443 342774018 /nfs/dbraw/zinc/77/40/18/342774018.db2.gz NMRRLIHKRCVLLQ-SREVYHEPSA-N 0 0 218.296 3.223 40 30 BGEBRN C=C1[C@@H]2CC[C@@H](C2)[C@@H]1OC(=O)c1ccccc1 ZINC000006158324 187363689 /nfs/dbraw/zinc/36/36/89/187363689.db2.gz CHSDHLQESNINLW-HZSPNIEDSA-N 0 0 228.291 3.198 40 30 BGEBRN C=C1[C@H]2CC[C@H](C2)[C@@H]1OC(=O)c1ccccc1 ZINC000006158386 346644800 /nfs/dbraw/zinc/64/48/00/346644800.db2.gz CHSDHLQESNINLW-BFHYXJOUSA-N 0 0 228.291 3.198 40 30 BGEBRN C#CCO[C@@H](C)n1cccc1-c1ccccc1 ZINC000006183090 166196344 /nfs/dbraw/zinc/19/63/44/166196344.db2.gz FMDFYEIELRYCHV-ZDUSSCGKSA-N 0 0 225.291 3.323 40 30 BGEBRN C#CCO[C@H](C)n1cccc1-c1ccccc1 ZINC000006183616 187537359 /nfs/dbraw/zinc/53/73/59/187537359.db2.gz FMDFYEIELRYCHV-CYBMUJFWSA-N 0 0 225.291 3.323 40 30 BGEBRN CC(=O)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000006186620 387036195 /nfs/dbraw/zinc/03/61/95/387036195.db2.gz ZHAVPTWVWAHVHD-UHFFFAOYSA-N 0 0 221.259 3.428 40 30 BGEBRN Fc1cccc(C=NNc2ccccc2)c1 ZINC000006240649 180995482 /nfs/dbraw/zinc/99/54/82/180995482.db2.gz HZSVTRSNGOUCIR-XNTDXEJSSA-N 0 0 214.243 3.272 40 30 BGEBRN Fc1ccccc1C=NNc1ccccc1 ZINC000006240652 181010279 /nfs/dbraw/zinc/01/02/79/181010279.db2.gz WPFIBPMJEYJGMZ-XNTDXEJSSA-N 0 0 214.243 3.272 40 30 BGEBRN CN(C)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000006247539 357216513 /nfs/dbraw/zinc/21/65/13/357216513.db2.gz OXQKDRVFWFMIGY-UHFFFAOYSA-N 0 0 222.291 3.291 40 30 BGEBRN C(=NNc1ccccc1)c1ccsc1 ZINC000006252305 342775687 /nfs/dbraw/zinc/77/56/87/342775687.db2.gz IUTHVYBLCDUYQM-XYOKQWHBSA-N 0 0 202.282 3.194 40 30 BGEBRN Nc1ccccc1/N=C/c1cccs1 ZINC000006276753 342775734 /nfs/dbraw/zinc/77/57/34/342775734.db2.gz MJWVVIWTOHKFGB-MDWZMJQESA-N 0 0 202.282 3.081 40 30 BGEBRN Clc1cccc(NN=Cc2ccccn2)c1 ZINC000006283673 344399899 /nfs/dbraw/zinc/39/98/99/344399899.db2.gz URGWKLVWJDIVTN-OQLLNIDSSA-N 0 0 231.686 3.181 40 30 BGEBRN C#CCOc1ccc(/C=N/c2ccccc2)cc1 ZINC000006295375 368312745 /nfs/dbraw/zinc/31/27/45/368312745.db2.gz UBLPSXLSORVZCF-GHRIWEEISA-N 0 0 235.286 3.449 40 30 BGEBRN C#CCOc1ccccc1/C=N/c1ccccc1 ZINC000006295440 368408432 /nfs/dbraw/zinc/40/84/32/368408432.db2.gz SDQGLUTWCOONDY-GHRIWEEISA-N 0 0 235.286 3.449 40 30 BGEBRN C=C(C)CNC(=S)NC1CCCCCCC1 ZINC000006317615 386824339 /nfs/dbraw/zinc/82/43/39/386824339.db2.gz PSYLWYPKGIXXGR-UHFFFAOYSA-N 0 0 240.416 3.140 40 30 BGEBRN C=C1CC[C@@H]2C(=C)CC[C@@H]3C(=C)C(=O)O[C@H]3[C@@H]12 ZINC000006361658 188407471 /nfs/dbraw/zinc/40/74/71/188407471.db2.gz NETSQGRTUNRXEO-YIYPIFLZSA-N 0 0 230.307 3.017 40 30 biogenic,in-vitro BGEBRN CN(/C=C1\CCCCC1=O)c1ccccc1 ZINC000006371783 172292506 /nfs/dbraw/zinc/29/25/06/172292506.db2.gz XOEQGJMQQDRXCB-VAWYXSNFSA-N 0 0 215.296 3.150 40 30 BGEBRN 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N#CC1(/N=N/C2(C#N)CCCC2)CCCC1 ZINC000012410283 181027950 /nfs/dbraw/zinc/02/79/50/181027950.db2.gz CUYHZUQBWIJJCT-FOCLMDBBSA-N 0 0 216.288 3.111 40 30 BGEBRN N#CC(C#N)=NNc1cc(Cl)ccc1Cl ZINC000012410351 181026613 /nfs/dbraw/zinc/02/66/13/181026613.db2.gz SPFZHOYQGKCQMU-CCEZHUSRSA-N 0 0 239.065 3.493 40 30 BGEBRN CC(C)CC=C1C(=O)c2ccccc2C(=O)C1=O ZINC000012410394 342851776 /nfs/dbraw/zinc/85/17/76/342851776.db2.gz FHECNCZIYPTBRB-BQYQJAHWSA-N 0 0 242.274 3.090 40 30 BGEBRN Nc1ccccc1/C=C1\Cc2ccccc2C1=O ZINC000012410405 181751483 /nfs/dbraw/zinc/75/14/83/181751483.db2.gz VDYQCZPANJIJKH-JLHYYAGUSA-N 0 0 235.286 3.091 40 30 BGEBRN CC(=O)/C=C\c1c(C)n(C)c2ccccc12 ZINC000012410411 385645812 /nfs/dbraw/zinc/64/58/12/385645812.db2.gz ZMBXDKHEFVSQBO-HJWRWDBZSA-N 0 0 213.280 3.089 40 30 BGEBRN Clc1ccccc1C=NNc1ccccn1 ZINC000012491254 342852715 /nfs/dbraw/zinc/85/27/15/342852715.db2.gz MTSLOVHWFGDYMT-OQLLNIDSSA-N 0 0 231.686 3.181 40 30 BGEBRN Clc1ccc(C/N=C\c2ccncc2)cc1 ZINC000012493321 388720630 /nfs/dbraw/zinc/72/06/30/388720630.db2.gz XCVGRJWMEXODKJ-YBEGLDIGSA-N 0 0 230.698 3.354 40 30 BGEBRN Nc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000012494649 342852753 /nfs/dbraw/zinc/85/27/53/342852753.db2.gz VEKSFLTVXIEEAX-WDZFZDKYSA-N 0 0 223.275 3.165 40 30 BGEBRN CC(=O)c1ccc(NC=C2CCCCC2=O)cc1 ZINC000012494682 384323361 /nfs/dbraw/zinc/32/33/61/384323361.db2.gz CIDVWWGFLIWJFN-YDRQLGOLSA-N 0 0 243.306 3.351 40 30 BGEBRN CC(=O)c1ccc(NC=C2CCCCC2=O)cc1 ZINC000012494685 384322136 /nfs/dbraw/zinc/32/21/36/384322136.db2.gz CIDVWWGFLIWJFN-ATTDUZETSA-N 0 0 243.306 3.351 40 30 BGEBRN COc1ccccc1/C=N/c1ccc(O)cc1 ZINC000012494690 175315342 /nfs/dbraw/zinc/31/53/42/175315342.db2.gz VZXVFWHWRWWLJV-XNTDXEJSSA-N 0 0 227.263 3.151 40 30 BGEBRN Cc1ccccc1/C=N\N=C/c1ccco1 ZINC000012495456 179244643 /nfs/dbraw/zinc/24/46/43/179244643.db2.gz OSCSBSPYOWVCBO-TYPNBTCFSA-N 0 0 212.252 3.041 40 30 BGEBRN Cc1ccccc1/C=N/N=C\c1ccco1 ZINC000012495462 179244307 /nfs/dbraw/zinc/24/43/07/179244307.db2.gz OSCSBSPYOWVCBO-BMJMZVRVSA-N 0 0 212.252 3.041 40 30 BGEBRN O=[N+]([O-])c1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000012574368 136208235 /nfs/dbraw/zinc/20/82/35/136208235.db2.gz PSZBLFDDXLQCSR-OQLLNIDSSA-N 0 0 244.225 3.485 40 30 BGEBRN N#Cc1ccc(Cc2ccccn2)cc1Cl ZINC000012943173 370988918 /nfs/dbraw/zinc/98/89/18/370988918.db2.gz MEVAIDYHWNVZCB-UHFFFAOYSA-N 0 0 228.682 3.197 40 30 BGEBRN N#Cc1c2nc3ccccc3n2cc2c1CCCC2 ZINC000013217406 181079302 /nfs/dbraw/zinc/07/93/02/181079302.db2.gz RTKQTFRMJGCVFR-UHFFFAOYSA-N 0 0 247.301 3.238 40 30 BGEBRN C/C(=N/OC(=O)c1ccccc1)c1cccs1 ZINC000013389616 188342787 /nfs/dbraw/zinc/34/27/87/188342787.db2.gz VEDLFVRPLQEYON-UVTDQMKNSA-N 0 0 245.303 3.329 40 30 BGEBRN CC1(C)[C@@H]2CC[C@@]1(C)C(=O)/C2=C\N1CCCCC1 ZINC000013405943 188279522 /nfs/dbraw/zinc/27/95/22/188279522.db2.gz CEZIPIPZKBOEKO-MTIFYJIQSA-N 0 0 247.382 3.381 40 30 BGEBRN Cc1ccc(/N=C\c2ccccc2O)cc1 ZINC000013406321 178360196 /nfs/dbraw/zinc/36/01/96/178360196.db2.gz LXHFZWNBMULGIO-GDNBJRDFSA-N 0 0 211.264 3.451 40 30 BGEBRN Oc1ccccc1/C=N\c1ccc(F)cc1 ZINC000013406330 183300434 /nfs/dbraw/zinc/30/04/34/183300434.db2.gz COFLOZFCNFCJFM-DHDCSXOGSA-N 0 0 215.227 3.282 40 30 BGEBRN N#Cc1ccc(/N=C\c2ccccc2O)cc1 ZINC000013406340 181096944 /nfs/dbraw/zinc/09/69/44/181096944.db2.gz MCPDIZHVMWCVAM-YBEGLDIGSA-N 0 0 222.247 3.014 40 30 BGEBRN Cc1cc(O)ccc1NC1=CC(=O)CC(C)(C)C1 ZINC000013555242 178201148 /nfs/dbraw/zinc/20/11/48/178201148.db2.gz FHYOYRGPXCHVBV-UHFFFAOYSA-N 0 0 245.322 3.386 40 30 BGEBRN C[C@@H]1[C@H](C=O)CC[C@@]2(C)Oc3ccccc3C[C@@H]12 ZINC000013616807 385400591 /nfs/dbraw/zinc/40/05/91/385400591.db2.gz YKCKTEJJLHWKKJ-AOLWHUPESA-N 0 0 244.334 3.241 40 30 BGEBRN Fc1cccc(/C=N\N=C/c2cccc(F)c2)c1 ZINC000013719901 342870850 /nfs/dbraw/zinc/87/08/50/342870850.db2.gz YYMCVDNIIFNDJK-XFQWXJFMSA-N 0 0 244.244 3.418 40 30 BGEBRN N#Cc1ccc(-c2cccc(Cl)c2)o1 ZINC000013746972 181095351 /nfs/dbraw/zinc/09/53/51/181095351.db2.gz ZKQMMXARHJSGLH-UHFFFAOYSA-N 0 0 203.628 3.472 40 30 BGEBRN COc1ccc2[nH]cc([C@@H]3CC/C(=N\O)C3)c2c1 ZINC000014000388 175203021 /nfs/dbraw/zinc/20/30/21/175203021.db2.gz DOHVWAYXBQRONV-PQDUMBNFSA-N 0 0 244.294 3.274 40 30 BGEBRN COc1ccc2[nH]cc([C@H]3CC/C(=N\O)C3)c2c1 ZINC000014000391 175203328 /nfs/dbraw/zinc/20/33/28/175203328.db2.gz DOHVWAYXBQRONV-RKMZRFOKSA-N 0 0 244.294 3.274 40 30 BGEBRN CC(C)=C1C(=O)C[C@@H](C)[C@@H]2CC(=O)C(C)=C[C@H]12 ZINC000014444998 168126190 /nfs/dbraw/zinc/12/61/90/168126190.db2.gz RDQAKTSDUZUBQC-USWWRNFRSA-N 0 0 232.323 3.083 40 30 BGEBRN Cc1nc2c(c(N=[N+]=[N-])nn2C)c(C)c1Cl ZINC000015024609 180068934 /nfs/dbraw/zinc/06/89/34/180068934.db2.gz VSNDVDPLXLPTQV-UHFFFAOYSA-N 0 0 236.666 3.180 40 30 BGEBRN Cc1cc(N=[N+]=[N-])nc(N=[N+]=[N-])c1C#N ZINC000015079656 178123294 /nfs/dbraw/zinc/12/32/94/178123294.db2.gz RWEJUNFWIFICHJ-UHFFFAOYSA-N 0 0 200.165 3.145 40 30 BGEBRN O/N=C(/CCc1ccccc1)c1ccccc1 ZINC000015121973 384421665 /nfs/dbraw/zinc/42/16/65/384421665.db2.gz OSKBGHUKNHYYMH-NXVVXOECSA-N 0 0 225.291 3.498 40 30 BGEBRN C=C1C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13 ZINC000015160861 133961116 /nfs/dbraw/zinc/96/11/16/133961116.db2.gz DEBDFZGNZTYPMF-NZBPQXDJSA-N 0 0 234.339 3.177 40 30 endogenous,in-man BGEBRN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@H]12 ZINC000015207327 187653752 /nfs/dbraw/zinc/65/37/52/187653752.db2.gz OQYBLUDOOFOBPO-VNHYZAJKSA-N 0 0 232.323 3.385 40 30 biogenic,in-vitro BGEBRN C=C1CCC[C@]2(C)C[C@@H]3OC(=O)C(C)=C3C[C@@H]12 ZINC000015207329 188177348 /nfs/dbraw/zinc/17/73/48/188177348.db2.gz OQYBLUDOOFOBPO-KCQAQPDRSA-N 0 0 232.323 3.385 40 30 biogenic,in-vitro BGEBRN C=CC[C@H](O)c1cc(F)cc(Cl)c1 ZINC000015441048 188052062 /nfs/dbraw/zinc/05/20/62/188052062.db2.gz GKRNTGDDAXRCCA-JTQLQIEISA-N 0 0 200.640 3.089 40 30 BGEBRN C=CC[C@@H](O)c1cc(F)cc(Cl)c1 ZINC000015441050 344203238 /nfs/dbraw/zinc/20/32/38/344203238.db2.gz GKRNTGDDAXRCCA-SNVBAGLBSA-N 0 0 200.640 3.089 40 30 BGEBRN C=CC[C@H](O)c1ccc(SCC)cc1 ZINC000015441086 398198485 /nfs/dbraw/zinc/19/84/85/398198485.db2.gz ORWOCAPIJICVPC-LBPRGKRZSA-N 0 0 208.326 3.408 40 30 BGEBRN C=CC[C@@H](O)c1ccc(SCC)cc1 ZINC000015441088 352976009 /nfs/dbraw/zinc/97/60/09/352976009.db2.gz ORWOCAPIJICVPC-GFCCVEGCSA-N 0 0 208.326 3.408 40 30 BGEBRN C=CC[C@H](O)c1cccc(Br)c1 ZINC000015441111 384931007 /nfs/dbraw/zinc/93/10/07/384931007.db2.gz CREBZCVYMPZHFQ-JTQLQIEISA-N 0 0 227.101 3.059 40 30 BGEBRN C=CC[C@@H](O)c1cccc(Br)c1 ZINC000015441114 200822181 /nfs/dbraw/zinc/82/21/81/200822181.db2.gz CREBZCVYMPZHFQ-SNVBAGLBSA-N 0 0 227.101 3.059 40 30 BGEBRN C=CC[C@H](O)c1ccc(Br)cc1 ZINC000015441116 384932480 /nfs/dbraw/zinc/93/24/80/384932480.db2.gz CIQQVDRCWZVRLM-JTQLQIEISA-N 0 0 227.101 3.059 40 30 BGEBRN CS/C(=N\C#N)Sc1ccc(C)cc1 ZINC000015443586 384432442 /nfs/dbraw/zinc/43/24/42/384432442.db2.gz GNVRJYWXSLMFHV-ZRDIBKRKSA-N 0 0 222.338 3.287 40 30 BGEBRN CS/C(=N\C#N)Sc1cccc(C)c1 ZINC000015443588 384431927 /nfs/dbraw/zinc/43/19/27/384431927.db2.gz WBTOGBUBDORZDO-ZRDIBKRKSA-N 0 0 222.338 3.287 40 30 BGEBRN N#Cc1cc(Br)cc(Cl)c1F ZINC000015443833 181081348 /nfs/dbraw/zinc/08/13/48/181081348.db2.gz CFAJQDDAWJDDIX-UHFFFAOYSA-N 0 0 234.455 3.113 40 30 BGEBRN N#Cc1ccccc1CO/N=C/c1ccccc1 ZINC000015551870 347119121 /nfs/dbraw/zinc/11/91/21/347119121.db2.gz SEVIZMBKLCODJZ-GZTJUZNOSA-N 0 0 236.274 3.109 40 30 BGEBRN Nc1ncccc1/N=C/c1ccc(Cl)cc1 ZINC000015781899 383842178 /nfs/dbraw/zinc/84/21/78/383842178.db2.gz QIMWGJPRUAUNAD-LZYBPNLTSA-N 0 0 231.686 3.068 40 30 BGEBRN C/C(=N/O)c1ccc(Cl)c(Cl)c1 ZINC000015923725 342903279 /nfs/dbraw/zinc/90/32/79/342903279.db2.gz LMETXBMWXOYVAN-WZUFQYTHSA-N 0 0 204.056 3.192 40 30 BGEBRN Cc1ccc(C(=O)C=CNc2ccccn2)cc1 ZINC000015979667 178368957 /nfs/dbraw/zinc/36/89/57/178368957.db2.gz WKVLNFCYYIYMHW-PKNBQFBNSA-N 0 0 238.290 3.199 40 30 BGEBRN C(=N\N=C/c1ccccc1)\c1ccccc1 ZINC000015990270 166229819 /nfs/dbraw/zinc/22/98/19/166229819.db2.gz CWLGEPSKQDNHIO-NFLUSIDLSA-N 0 0 208.264 3.140 40 30 BGEBRN O=C1c2ccccc2C/C1=C\c1ccccc1O ZINC000016123515 134207264 /nfs/dbraw/zinc/20/72/64/134207264.db2.gz MTRGPBISOZJVME-JLHYYAGUSA-N 0 0 236.270 3.215 40 30 BGEBRN CCCCO/C(=C\C(=O)C(F)(F)F)CC ZINC000016125821 387629307 /nfs/dbraw/zinc/62/93/07/387629307.db2.gz CQCDHDOIRRIQSO-FPLPWBNLSA-N 0 0 224.222 3.228 40 30 BGEBRN CC(O)C(=O)C(=CCC=O)C(=O)c1ccccc1 ZINC000016136435 384454488 /nfs/dbraw/zinc/45/44/88/384454488.db2.gz WIWPGWLDECJIME-JWZIGEPZSA-N 0 0 246.262 3.215 40 30 BGEBRN C/C=C/[C@](F)(OC(F)(F)F)C(F)(F)F ZINC000016159261 187454767 /nfs/dbraw/zinc/45/47/67/187454767.db2.gz IBROQGCPQVGHHN-ZPYNKGFJSA-N 0 0 226.091 3.327 40 30 BGEBRN CN(C)c1ccc(-c2ccc(C#N)s2)s1 ZINC000016186591 172547504 /nfs/dbraw/zinc/54/75/04/172547504.db2.gz NZHKYSRATGLVMA-UHFFFAOYSA-N 0 0 234.349 3.414 40 30 BGEBRN C=C(C)CNC(=S)Nc1ccc(C)cc1C ZINC000016211928 342908265 /nfs/dbraw/zinc/90/82/65/342908265.db2.gz MBHRDONDMJBXBM-UHFFFAOYSA-N 0 0 234.368 3.166 40 30 BGEBRN COc1ccc(/C=N/c2ccc(N)cc2)cc1 ZINC000016215967 175048961 /nfs/dbraw/zinc/04/89/61/175048961.db2.gz 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/nfs/dbraw/zinc/04/74/41/181047441.db2.gz WRMTVUJKWWCKBK-UHFFFAOYSA-N 0 0 240.184 3.133 40 30 BGEBRN CC(C)(C#N)c1nc2ccccc2s1 ZINC000026896176 384885651 /nfs/dbraw/zinc/88/56/51/384885651.db2.gz SWNMCRPDVLARDN-UHFFFAOYSA-N 0 0 202.282 3.097 40 30 BGEBRN CC1(C)[C@@H]2C[C@H]1C1=CC3=C(CCCC3=O)O[C@@H]1C2 ZINC000026897516 384887074 /nfs/dbraw/zinc/88/70/74/384887074.db2.gz OPHPFCDWFGCROY-MURWCNHISA-N 0 0 244.334 3.385 40 30 BGEBRN CCc1nc(C#N)c(NCc2ccc(C)cc2)o1 ZINC000027062008 387539628 /nfs/dbraw/zinc/53/96/28/387539628.db2.gz IKJIRNGPGUYIQP-UHFFFAOYSA-N 0 0 241.294 3.029 40 30 BGEBRN C=CCn1c2ccccc2nc1-c1ccccn1 ZINC000028539462 191955165 /nfs/dbraw/zinc/95/51/65/191955165.db2.gz GBRCSILJEAAFRJ-UHFFFAOYSA-N 0 0 235.290 3.284 40 30 BGEBRN O=[N+]([O-])c1ccc(NN=Cc2ccccc2)cc1 ZINC000029786478 182934075 /nfs/dbraw/zinc/93/40/75/182934075.db2.gz NOIFWEYOLLHIMW-UVTDQMKNSA-N 0 0 241.250 3.041 40 30 BGEBRN C/C(=C\CO)CC[C@@H]1C(C)=CC(=O)CC1(C)C ZINC000031167208 518437007 /nfs/dbraw/zinc/43/70/07/518437007.db2.gz COCUNEQOWXLCIK-DPQIITEBSA-N 0 0 236.355 3.267 40 30 biogenic,in-vitro BGEBRN C/C(=C\CO)CC[C@H]1C(C)=CC(=O)CC1(C)C ZINC000031167213 518438514 /nfs/dbraw/zinc/43/85/14/518438514.db2.gz COCUNEQOWXLCIK-OIOXUXFSSA-N 0 0 236.355 3.267 40 30 biogenic,in-vitro BGEBRN COc1ccc(C=NNc2ccccc2)cc1 ZINC000031425434 175049941 /nfs/dbraw/zinc/04/99/41/175049941.db2.gz IZUQZLGWRCYWCB-PTNGSMBKSA-N 0 0 226.279 3.141 40 30 BGEBRN CC(=O)/C=C\c1ccc(C(F)(F)F)cc1 ZINC000031429566 188110439 /nfs/dbraw/zinc/11/04/39/188110439.db2.gz PHVQEHOBDSECPV-IHWYPQMZSA-N 0 0 214.186 3.308 40 30 BGEBRN O=[N+]([O-])c1ccccc1N=NCc1ccccc1 ZINC000031601379 182951217 /nfs/dbraw/zinc/95/12/17/182951217.db2.gz AOYCIAVJXPWISL-UVTDQMKNSA-N 0 0 241.250 3.041 40 30 BGEBRN O=[N+]([O-])c1ccc(C=NNc2ccccc2)cc1 ZINC000031649356 343222132 /nfs/dbraw/zinc/22/21/32/343222132.db2.gz IXMQSJMHAYPXSV-UVTDQMKNSA-N 0 0 241.250 3.041 40 30 BGEBRN O=[N+]([O-])c1cccc(C=NNc2ccccc2)c1 ZINC000031649359 343222376 /nfs/dbraw/zinc/22/23/76/343222376.db2.gz FHOAYWBRYJHYIT-UVTDQMKNSA-N 0 0 241.250 3.041 40 30 BGEBRN Cc1ccc(/C=N\N2CCCCCC2)cc1 ZINC000031666729 188466021 /nfs/dbraw/zinc/46/60/21/188466021.db2.gz FKMBZIIHZUQRKR-QINSGFPZSA-N 0 0 216.328 3.205 40 30 BGEBRN Clc1ccccc1C=NNc1ccccn1 ZINC000031667565 343222565 /nfs/dbraw/zinc/22/25/65/343222565.db2.gz MTSLOVHWFGDYMT-DHDCSXOGSA-N 0 0 231.686 3.181 40 30 BGEBRN Cc1cccc(C=NNc2ccccc2)c1 ZINC000031672041 188110865 /nfs/dbraw/zinc/11/08/65/188110865.db2.gz GNETXSZEAPXRHD-PTNGSMBKSA-N 0 0 210.280 3.441 40 30 BGEBRN CC(C)CC(CC(C)C)=NC(C)(C)CO ZINC000031688737 343222972 /nfs/dbraw/zinc/22/29/72/343222972.db2.gz NRBVWEFOOQALHT-UHFFFAOYSA-N 0 0 213.365 3.291 40 30 BGEBRN CN(C)c1ccc(C=[NH+][N-]c2ccccc2)cc1 ZINC000031738663 343223478 /nfs/dbraw/zinc/22/34/78/343223478.db2.gz ATBRAJVELQHEKU-VBKFSLOCSA-N 0 0 239.322 3.199 40 30 BGEBRN N#CCCSC(=S)C1=C(N)CCCC1 ZINC000031769068 343223901 /nfs/dbraw/zinc/22/39/01/343223901.db2.gz FLVBREAPXXYSGK-MRVPVSSYSA-N 0 0 226.370 3.171 40 30 BGEBRN N#CCc1c(-c2ccccc2)nc2ccccn21 ZINC000031921638 181046962 /nfs/dbraw/zinc/04/69/62/181046962.db2.gz QWZCCRGBFMJYDB-UHFFFAOYSA-N 0 0 233.274 3.067 40 30 BGEBRN Cc1ccc(-c2nc3ccccn3c2CC#N)cc1 ZINC000031921640 178337949 /nfs/dbraw/zinc/33/79/49/178337949.db2.gz KFXYMUPAEISGJX-UHFFFAOYSA-N 0 0 247.301 3.376 40 30 BGEBRN Cc1ccc2nc(-c3ccccc3)c(CC#N)n2c1 ZINC000031921709 343226170 /nfs/dbraw/zinc/22/61/70/343226170.db2.gz AHFSQUVGIKCXBO-UHFFFAOYSA-N 0 0 247.301 3.376 40 30 BGEBRN C[C@](C#N)(NCc1ccccc1)c1ccccc1 ZINC000031937700 385115615 /nfs/dbraw/zinc/11/56/15/385115615.db2.gz HLFDNKVYUJIQJD-MRXNPFEDSA-N 0 0 236.318 3.215 40 30 BGEBRN C[C@@](C#N)(NCc1ccccc1)c1ccccc1 ZINC000031937702 343226328 /nfs/dbraw/zinc/22/63/28/343226328.db2.gz HLFDNKVYUJIQJD-INIZCTEOSA-N 0 0 236.318 3.215 40 30 BGEBRN Cc1cc(C#N)c(C)n1-c1ccccc1C ZINC000032012406 179241585 /nfs/dbraw/zinc/24/15/85/179241585.db2.gz SRBNLMYVFVOVOC-UHFFFAOYSA-N 0 0 210.280 3.274 40 30 BGEBRN Cc1cc(C#N)c(C)n1-c1cccc(C)c1 ZINC000032012407 179000286 /nfs/dbraw/zinc/00/02/86/179000286.db2.gz ZPLFGGQTJVDQCG-UHFFFAOYSA-N 0 0 210.280 3.274 40 30 BGEBRN Cc1cc(C#N)c(C)n1-c1ccccc1F ZINC000032012911 352732126 /nfs/dbraw/zinc/73/21/26/352732126.db2.gz ARDOSBGHISBBFH-UHFFFAOYSA-N 0 0 214.243 3.105 40 30 BGEBRN Cc1cc(C#N)c(C)n1-c1ccc(F)cc1 ZINC000032012912 352732185 /nfs/dbraw/zinc/73/21/85/352732185.db2.gz INYORIDYAGOCDT-UHFFFAOYSA-N 0 0 214.243 3.105 40 30 BGEBRN Cc1cc(C#N)c(C)n1-c1cccc(F)c1 ZINC000032012913 177724478 /nfs/dbraw/zinc/72/44/78/177724478.db2.gz UYMOLWVIHZFIKF-UHFFFAOYSA-N 0 0 214.243 3.105 40 30 BGEBRN Cc1ccc(C(=O)/C=C/c2ccccn2)cc1 ZINC000032014473 178368293 /nfs/dbraw/zinc/36/82/93/178368293.db2.gz GMHPPZJCMCRSEH-MDZDMXLPSA-N 0 0 223.275 3.286 40 30 BGEBRN O=C(/C=C/c1ccccn1)c1ccc(F)cc1 ZINC000032015313 384552045 /nfs/dbraw/zinc/55/20/45/384552045.db2.gz NHESSXJOMLHDOR-CMDGGOBGSA-N 0 0 227.238 3.117 40 30 BGEBRN O=C(/C=C/c1ccncc1)c1ccc(F)cc1 ZINC000032015314 384199043 /nfs/dbraw/zinc/19/90/43/384199043.db2.gz GCHMFUCYXARTNX-LZCJLJQNSA-N 0 0 227.238 3.117 40 30 BGEBRN COc1ccccc1C(=O)/C=C/c1ccco1 ZINC000032015526 175316577 /nfs/dbraw/zinc/31/65/77/175316577.db2.gz XYAIQUYQYFVZDY-CMDGGOBGSA-N 0 0 228.247 3.184 40 30 BGEBRN C=C1[C@H]2C[C@H]2[C@]2(C)Cc3occ(C)c3[C@H](O)[C@@H]12 ZINC000032071524 353125468 /nfs/dbraw/zinc/12/54/68/353125468.db2.gz XRDJYSVGPBJZSG-PSDLAXTLSA-N 0 0 230.307 3.006 40 30 biogenic,in-vitro BGEBRN CC(=CC(=O)c1ccccc1)Nc1ccncc1 ZINC000032100301 343229603 /nfs/dbraw/zinc/22/96/03/343229603.db2.gz APWZGXPVJAMFGY-VAWYXSNFSA-N 0 0 238.290 3.280 40 30 BGEBRN C/C(=C\C(=O)c1ccccc1)N1CCCCC1 ZINC000032100315 343229521 /nfs/dbraw/zinc/22/95/21/343229521.db2.gz BDPXLOXBGREKNJ-OUKQBFOZSA-N 0 0 229.323 3.259 40 30 BGEBRN CC(=CC(=O)c1cccnc1)Nc1ccccc1 ZINC000032100587 187937863 /nfs/dbraw/zinc/93/78/63/187937863.db2.gz NTTJYTQCTIFJFE-ZRDIBKRKSA-N 0 0 238.290 3.280 40 30 BGEBRN O=C(C1=C[C@@H]2CCCC[C@@H]2O1)c1ccccc1 ZINC000032109957 181860519 /nfs/dbraw/zinc/86/05/19/181860519.db2.gz DTRVQYCLFZTCIV-STQMWFEESA-N 0 0 228.291 3.342 40 30 BGEBRN O=C(C1=C[C@H]2CCCC[C@@H]2O1)c1ccccc1 ZINC000032109958 385131031 /nfs/dbraw/zinc/13/10/31/385131031.db2.gz DTRVQYCLFZTCIV-OLZOCXBDSA-N 0 0 228.291 3.342 40 30 BGEBRN O=C(C1=C[C@@H]2CCCC[C@H]2O1)c1ccccc1 ZINC000032109959 385132814 /nfs/dbraw/zinc/13/28/14/385132814.db2.gz DTRVQYCLFZTCIV-QWHCGFSZSA-N 0 0 228.291 3.342 40 30 BGEBRN O=C(C1=C[C@H]2CCCC[C@H]2O1)c1ccccc1 ZINC000032109960 181859895 /nfs/dbraw/zinc/85/98/95/181859895.db2.gz DTRVQYCLFZTCIV-CHWSQXEVSA-N 0 0 228.291 3.342 40 30 BGEBRN O=C(/C=C\c1ccc(O)cc1)c1ccc(F)cc1 ZINC000032264309 385141671 /nfs/dbraw/zinc/14/16/71/385141671.db2.gz APSLSSPGSTXOJC-KMKOMSMNSA-N 0 0 242.249 3.427 40 30 BGEBRN Fc1ccc(C=NNc2cccc(F)c2)cc1 ZINC000033360926 180961897 /nfs/dbraw/zinc/96/18/97/180961897.db2.gz FFYGGBORBACOGQ-SXGWCWSVSA-N 0 0 232.233 3.411 40 30 BGEBRN C/C(=N\Cc1ccccc1)C(F)(F)F ZINC000033369496 187256845 /nfs/dbraw/zinc/25/68/45/187256845.db2.gz MYVITOFBNPFGNU-RIYZIHGNSA-N 0 0 201.191 3.210 40 30 BGEBRN O=C(/C=C\c1c[nH]c2ccccc12)C(F)(F)F ZINC000033376532 181847754 /nfs/dbraw/zinc/84/77/54/181847754.db2.gz NVKOBNNCHGLNGA-WAYWQWQTSA-N 0 0 239.196 3.313 40 30 BGEBRN O/N=C/c1ccc2c(c1)Cc1ccccc1-2 ZINC000033595084 368407764 /nfs/dbraw/zinc/40/77/64/368407764.db2.gz RFEROEKKTFHHIE-OQLLNIDSSA-N 0 0 209.248 3.066 40 30 BGEBRN COC(=O)C1=C(C)N=C2CC(C)(C)CC(C)=C2C1 ZINC000033600800 187208396 /nfs/dbraw/zinc/20/83/96/187208396.db2.gz LQUQSPJHMODINN-UHFFFAOYSA-N 0 0 247.338 3.057 40 30 BGEBRN c1ccc(N=NCc2ccc3c(c2)CCC3)nc1 ZINC000033721133 385263833 /nfs/dbraw/zinc/26/38/33/385263833.db2.gz NDCXQSUCGVXSOD-BOPFTXTBSA-N 0 0 237.306 3.016 40 30 BGEBRN CC(C)(C)C(=O)C=CNc1ccccc1F ZINC000033746649 343260652 /nfs/dbraw/zinc/26/06/52/343260652.db2.gz OTPNFUXLWBWNCY-CMDGGOBGSA-N 0 0 221.275 3.367 40 30 BGEBRN C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12 ZINC000033833545 188359051 /nfs/dbraw/zinc/35/90/51/188359051.db2.gz OQYBLUDOOFOBPO-UMVBOHGHSA-N 0 0 232.323 3.385 40 30 biogenic,in-vitro BGEBRN C=C1CCC[C@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@@H]12 ZINC000033833546 188359217 /nfs/dbraw/zinc/35/92/17/188359217.db2.gz OQYBLUDOOFOBPO-GZBFAFLISA-N 0 0 232.323 3.385 40 30 biogenic,in-vitro BGEBRN C=C1[C@@H]2C[C@@]3(C[C@H]1O)[C@H](C)CC[C@H]3C2(C)C ZINC000033952313 387115336 /nfs/dbraw/zinc/11/53/36/387115336.db2.gz DJYWGTBEZVORGE-BJEMGHAFSA-N 0 0 220.356 3.386 40 30 in-vitro BGEBRN C=C1CC[C@@H]2[C@H]([C@H]3[C@@H]1CC[C@]3(C)O)C2(C)C ZINC000033961943 187207682 /nfs/dbraw/zinc/20/76/82/187207682.db2.gz FRMCCTDTYSRUBE-HVNMYJMUSA-N 0 0 220.356 3.386 40 30 biogenic,in-vitro BGEBRN COc1cccc(C(=O)/C=C/c2ccc(C)o2)c1 ZINC000034069400 187257188 /nfs/dbraw/zinc/25/71/88/187257188.db2.gz HCZXJFKKXWBNCS-CMDGGOBGSA-N 0 0 242.274 3.493 40 30 BGEBRN Cc1c(C)n([C@@H](C)c2ccccc2)c(N)c1C#N ZINC000034071176 346189093 /nfs/dbraw/zinc/18/90/93/346189093.db2.gz RFMPKXIVILASJR-LBPRGKRZSA-N 0 0 239.322 3.168 40 30 BGEBRN Cc1c(C)n([C@H](C)c2ccccc2)c(N)c1C#N ZINC000034071177 346189253 /nfs/dbraw/zinc/18/92/53/346189253.db2.gz RFMPKXIVILASJR-GFCCVEGCSA-N 0 0 239.322 3.168 40 30 BGEBRN C[C@H](CC#N)[C@H]1CC[C@H]2[C@@H](O)CCC[C@]12C ZINC000034078608 176598045 /nfs/dbraw/zinc/59/80/45/176598045.db2.gz RFRHEKQBJFFFOL-PEBLQZBPSA-N 0 0 221.344 3.113 40 30 BGEBRN Cc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1 ZINC000034275064 178368185 /nfs/dbraw/zinc/36/81/85/178368185.db2.gz QHPZFCYUEUTYCH-CMDGGOBGSA-N 0 0 211.264 3.219 40 30 BGEBRN CC(C)(C)OC(=O)N[C@H](CC#N)c1ccccc1 ZINC000034290473 385277008 /nfs/dbraw/zinc/27/70/08/385277008.db2.gz SRJNUIQSUXHIRY-GFCCVEGCSA-N 0 0 246.310 3.166 40 30 BGEBRN N#Cc1cc[nH]c1-c1ccc(Cl)cc1 ZINC000034331357 181094196 /nfs/dbraw/zinc/09/41/96/181094196.db2.gz AYHPEZVIRQXWOM-UHFFFAOYSA-N 0 0 202.644 3.207 40 30 BGEBRN N#Cc1cc(-c2ccccc2)[nH]c1Cl ZINC000034411077 181080573 /nfs/dbraw/zinc/08/05/73/181080573.db2.gz MMEMWGQBJAUGHN-UHFFFAOYSA-N 0 0 202.644 3.207 40 30 BGEBRN Clc1ccc(C#Cc2ccccc2)cn1 ZINC000034428229 187208605 /nfs/dbraw/zinc/20/86/05/187208605.db2.gz PVYBHZLTBDPVTK-UHFFFAOYSA-N 0 0 213.667 3.135 40 30 BGEBRN COc1cccc(C2(C#N)CCCC2)c1 ZINC000034438877 175248647 /nfs/dbraw/zinc/24/86/47/175248647.db2.gz DGVUUGLMQGECES-UHFFFAOYSA-N 0 0 201.269 3.031 40 30 BGEBRN C=CC[C@H](O)c1ccc(C(F)(F)F)cc1 ZINC000034455637 356702379 /nfs/dbraw/zinc/70/23/79/356702379.db2.gz UNOFRSFHIUMSNW-JTQLQIEISA-N 0 0 216.202 3.315 40 30 BGEBRN C=C(C)[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000034481875 259345568 /nfs/dbraw/zinc/34/55/68/259345568.db2.gz WUTBFRUDHPSVMM-SNVBAGLBSA-N 0 0 213.321 3.112 40 30 BGEBRN C=C(C)[C@H](NC(=O)OC(C)(C)C)C(C)C ZINC000034481877 386075311 /nfs/dbraw/zinc/07/53/11/386075311.db2.gz WUTBFRUDHPSVMM-JTQLQIEISA-N 0 0 213.321 3.112 40 30 BGEBRN CCCCC#Cc1ccccc1C(=O)OC ZINC000034485094 187886490 /nfs/dbraw/zinc/88/64/90/187886490.db2.gz TUCQESPRPRKMKB-UHFFFAOYSA-N 0 0 216.280 3.015 40 30 BGEBRN CC(=O)c1ccccc1C#Cc1ccccc1 ZINC000034519287 368324081 /nfs/dbraw/zinc/32/40/81/368324081.db2.gz INLGARYEQJYLSG-UHFFFAOYSA-N 0 0 220.271 3.289 40 30 BGEBRN N#CCC(=O)Nc1ccc(-c2ccccc2)cc1 ZINC000034521920 181034064 /nfs/dbraw/zinc/03/40/64/181034064.db2.gz CKLGDXPOAYCXBK-UHFFFAOYSA-N 0 0 236.274 3.206 40 30 BGEBRN C=C(Br)CCC(=O)OC(C)(C)C ZINC000034542868 187208488 /nfs/dbraw/zinc/20/84/88/187208488.db2.gz XGRJTGUVPIVGNK-UHFFFAOYSA-N 0 0 235.121 3.017 40 30 BGEBRN C#CC(C)(C)CCOCc1ccccc1 ZINC000034543610 352642512 /nfs/dbraw/zinc/64/25/12/352642512.db2.gz WVIZJTDDAHXVDP-UHFFFAOYSA-N 0 0 202.297 3.253 40 30 BGEBRN O=CCc1ccc(OCc2ccccc2)cc1 ZINC000034544406 385285309 /nfs/dbraw/zinc/28/53/09/385285309.db2.gz FVIRBJOGMPKDHO-UHFFFAOYSA-N 0 0 226.275 3.007 40 30 in-vitro BGEBRN N#Cc1cccn1-c1ccc(Cl)cc1 ZINC000034604533 181150947 /nfs/dbraw/zinc/15/09/47/181150947.db2.gz SOBITYVZKBMVLU-UHFFFAOYSA-N 0 0 202.644 3.002 40 30 BGEBRN O=C(Cc1ccccc1)C1=CCCCC1 ZINC000034611863 388611688 /nfs/dbraw/zinc/61/16/88/388611688.db2.gz VWDGYDXJENYKIK-UHFFFAOYSA-N 0 0 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384612259 /nfs/dbraw/zinc/61/22/59/384612259.db2.gz NPSICPWUOAZCNP-VXGBXAGGSA-N 0 0 219.319 3.339 40 30 BGEBRN COc1ccc2cc(C(=O)C=C(C)O)ccc2c1 ZINC000100055654 175224135 /nfs/dbraw/zinc/22/41/35/175224135.db2.gz DXHMLWZECUPYHH-CHHVJCJISA-N 0 0 242.274 3.336 40 30 BGEBRN CC(C)=C1C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C ZINC000100059784 191117155 /nfs/dbraw/zinc/11/71/55/191117155.db2.gz TVDMUSYVWJLIDK-PSOPSSQASA-N 0 0 234.339 3.019 40 30 biogenic,in-vitro BGEBRN C/N=C(\c1ccccc1Cl)C1(O)CCCC1 ZINC000100061495 387005071 /nfs/dbraw/zinc/00/50/71/387005071.db2.gz FJGPXUPMNZOTLX-NTCAYCPXSA-N 0 0 237.730 3.064 40 30 BGEBRN C/C(=N/Cc1ccccc1)C(F)(F)F ZINC000100061762 219841574 /nfs/dbraw/zinc/84/15/74/219841574.db2.gz MYVITOFBNPFGNU-ZSOIEALJSA-N 0 0 201.191 3.210 40 30 BGEBRN CC(=O)C/C(C)=N\c1ccc(Cl)cc1 ZINC000100069127 188149475 /nfs/dbraw/zinc/14/94/75/188149475.db2.gz LMEYYSMPSGVHFH-JYRVWZFOSA-N 0 0 209.676 3.412 40 30 BGEBRN CC(=O)C/C(C)=N/c1ccc(Cl)cc1 ZINC000100069131 187290337 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346350244 /nfs/dbraw/zinc/35/02/44/346350244.db2.gz VUZWEACYJZIECV-KAMYIIQDSA-N 0 0 204.317 3.260 40 30 BGEBRN Cc1oc(/N=C/c2cccc(O)c2)c(C#N)c1C ZINC000408957051 385410308 /nfs/dbraw/zinc/41/03/08/385410308.db2.gz SDMPBGACKPZGIK-LZYBPNLTSA-N 0 0 240.262 3.224 40 30 BGEBRN CCc1ccccc1-n1c(C)cc(C=NO)c1C ZINC000408965882 385414774 /nfs/dbraw/zinc/41/47/74/385414774.db2.gz JPWZOCODCMKIHX-UHFFFAOYSA-N 0 0 242.322 3.465 40 30 BGEBRN CCn1nc(C)c(/N=C/c2ccccc2)c1C ZINC000408978043 385420424 /nfs/dbraw/zinc/42/04/24/385420424.db2.gz XVZNESWUESGIMP-XNTDXEJSSA-N 0 0 227.311 3.270 40 30 BGEBRN CCOc1c(Cl)cc(Cl)cc1/C=N/O ZINC000409042334 385459217 /nfs/dbraw/zinc/45/92/17/385459217.db2.gz MLJNRYDZGURKGR-LFYBBSHMSA-N 0 0 234.082 3.200 40 30 BGEBRN CCOc1c(Cl)cc(/C=N/O)cc1Cl ZINC000409044122 385460822 /nfs/dbraw/zinc/46/08/22/385460822.db2.gz AYEAANIIMIQHPA-LFYBBSHMSA-N 0 0 234.082 3.200 40 30 BGEBRN C=CCOc1c(Cl)cc(/C=N/O)cc1Cl ZINC000409057085 385463649 /nfs/dbraw/zinc/46/36/49/385463649.db2.gz 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