smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1cc2c(N)c(C#N)sc2nc1C ZINC000238502482 711890125 /nfs/dbraw/zinc/89/01/25/711890125.db2.gz UUTIVKOSHYTTJU-UHFFFAOYSA-N 0 0 203.270 2.367 50 30 BEEARN Cc1ccc(OCC=O)cc1Br ZINC000306838176 1166496470 /nfs/dbraw/zinc/49/64/70/1166496470.db2.gz XCAHDBYPGRIYON-UHFFFAOYSA-N 0 0 229.073 2.335 50 30 BEEARN CCCCCOCC(=O)N([C@H](C)C#N)C1CC1 ZINC000585113707 972143253 /nfs/dbraw/zinc/14/32/53/972143253.db2.gz QSBDKAGZLINMGO-LLVKDONJSA-N 0 0 238.331 2.096 50 30 BEEARN CCCCCOCC(=O)N([C@@H](C)C#N)C1CC1 ZINC000585113708 972143939 /nfs/dbraw/zinc/14/39/39/972143939.db2.gz QSBDKAGZLINMGO-NSHDSACASA-N 0 0 238.331 2.096 50 30 BEEARN N#Cc1ccnc(OC2CCSCC2)c1 ZINC000585654651 973923921 /nfs/dbraw/zinc/92/39/21/973923921.db2.gz KHFNBLZIVQQWBJ-UHFFFAOYSA-N 0 0 220.297 2.228 50 30 BEEARN C#Cc1ccc(C)c(C(=O)NC(C)C)c1 ZINC001529596297 990356403 /nfs/dbraw/zinc/35/64/03/990356403.db2.gz JFTJKEWKYOAPBD-UHFFFAOYSA-N 0 0 201.269 2.115 50 30 BEEARN CCC(CC)C(=O)Nc1cc(C#N)ccn1 ZINC000225509042 168340589 /nfs/dbraw/zinc/34/05/89/168340589.db2.gz IIYDSGGDSQQHAH-UHFFFAOYSA-N 0 0 217.272 2.328 50 30 BEEARN Cc1cc(NC(=O)c2ccc(C#N)cc2)on1 ZINC000004110309 178150484 /nfs/dbraw/zinc/15/04/84/178150484.db2.gz GVXAIGQENUIKCO-UHFFFAOYSA-N 0 0 227.223 2.107 50 30 BEEARN CC[C@@H](CC#N)OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000170605102 361798172 /nfs/dbraw/zinc/79/81/72/361798172.db2.gz ZOKCGQBVPGSWGR-NSHDSACASA-N 0 0 248.238 2.444 50 30 BEEARN C[C@@H](C#N)NC(=O)[C@@H](c1ccccc1)C1CC1 ZINC000128772985 136227081 /nfs/dbraw/zinc/22/70/81/136227081.db2.gz KJKIMFFSDXKTNG-GWCFXTLKSA-N 0 0 228.295 2.208 50 30 BEEARN Cc1ccc(-c2nn(CCC#N)cc2C=O)o1 ZINC000002824739 178340078 /nfs/dbraw/zinc/34/00/78/178340078.db2.gz LJRSIPCCIPYGIH-UHFFFAOYSA-N 0 0 229.239 2.178 50 30 BEEARN Cc1ccc(/N=C2/SCC(=O)N2C)cc1 ZINC000012408676 178359337 /nfs/dbraw/zinc/35/93/37/178359337.db2.gz QDZCWKXNZOSMKR-VAWYXSNFSA-N 0 0 220.297 2.188 50 30 BEEARN Cc1ccc(C(=O)N(CC#N)C2CC2)s1 ZINC000058279615 178381209 /nfs/dbraw/zinc/38/12/09/178381209.db2.gz VAMQSHXZAINMFL-UHFFFAOYSA-N 0 0 220.297 2.185 50 30 BEEARN N#CCS(=O)(=O)c1ccc2ccccc2c1 ZINC000000095382 342674204 /nfs/dbraw/zinc/67/42/04/342674204.db2.gz SVBMTLDXBDCGBQ-UHFFFAOYSA-N 0 0 231.276 2.137 50 30 BEEARN CC(=O)C1=C(C)NC(=O)N[C@H]1c1ccc(C)cc1 ZINC000000267368 342681713 /nfs/dbraw/zinc/68/17/13/342681713.db2.gz VHDXSRSUZQEWRY-ZDUSSCGKSA-N 0 0 244.294 2.212 50 30 BEEARN NC(=O)c1ccccc1/N=C/c1cccc(O)c1 ZINC000000297915 342682532 /nfs/dbraw/zinc/68/25/32/342682532.db2.gz PESOSUFSXBILOI-CXUHLZMHSA-N 0 0 240.262 2.242 50 30 BEEARN O=[N+]([O-])c1ccc(/C(=N/O)N2CCCCC2)cc1 ZINC000000296470 342682589 /nfs/dbraw/zinc/68/25/89/342682589.db2.gz DZNGPWZIKLRFDN-SEYXRHQNSA-N 0 0 249.270 2.217 50 30 BEEARN C=CC(=O)N1C=Cc2ccccc2[C@H]1C#N ZINC000000333811 342683616 /nfs/dbraw/zinc/68/36/16/342683616.db2.gz HREUAMPZNCCZOM-GFCCVEGCSA-N 0 0 210.236 2.250 50 30 BEEARN O=C1CS[C@H](c2ccc(Cl)cc2)N1O ZINC000000533287 342689541 /nfs/dbraw/zinc/68/95/41/342689541.db2.gz LKGMTHYIEKVPFB-SECBINFHSA-N 0 0 229.688 2.303 50 30 BEEARN CCOc1ccccc1/C=N/n1c(C)nnc1C ZINC000000046679 342671200 /nfs/dbraw/zinc/67/12/00/342671200.db2.gz UGDTUUVWQREVAC-NTEUORMPSA-N 0 0 244.298 2.176 50 30 BEEARN COC(=O)[C@@H](C#N)Cc1ccccc1Cl ZINC000000056766 342671870 /nfs/dbraw/zinc/67/18/70/342671870.db2.gz UINYMUPWCAHBKX-SECBINFHSA-N 0 0 223.659 2.195 50 30 BEEARN CN(C)c1ccc([C@H](C#N)c2ccccc2)nn1 ZINC000001401097 342699997 /nfs/dbraw/zinc/69/99/97/342699997.db2.gz GWTNXVVXWAWFKQ-GFCCVEGCSA-N 0 0 238.294 2.198 50 30 BEEARN CN(C)NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000001445989 342701191 /nfs/dbraw/zinc/70/11/91/342701191.db2.gz WBCCWSOLJDIKQB-LBPRGKRZSA-N 0 0 230.311 2.083 50 30 BEEARN FCOC(C(F)(F)F)C(F)(F)F ZINC000001530810 342702496 /nfs/dbraw/zinc/70/24/96/342702496.db2.gz DFEYYRMXOJXZRJ-UHFFFAOYSA-N 0 0 200.053 2.423 50 30 fda BEEARN CCCCCCCCCCOC[C@H](O)CO ZINC000002027052 342714636 /nfs/dbraw/zinc/71/46/36/342714636.db2.gz SHQRLYGZJPBYGJ-CYBMUJFWSA-N 0 0 232.364 2.497 50 30 BEEARN Cc1cc(NC2=NCCS2)ccc1F ZINC000004105486 342742525 /nfs/dbraw/zinc/74/25/25/342742525.db2.gz YFMXUFDSKHHVME-UHFFFAOYSA-N 0 0 210.277 2.458 50 30 BEEARN O=C1CCCC(=O)C1=C1SCCCS1 ZINC000004666722 342750509 /nfs/dbraw/zinc/75/05/09/342750509.db2.gz WYBUBXXZCAWGIJ-UHFFFAOYSA-N 0 0 228.338 2.390 50 30 BEEARN CCN(CC)CC(=O)[C@H](C#N)c1ccccc1 ZINC000004839888 342753102 /nfs/dbraw/zinc/75/31/02/342753102.db2.gz QNSCDWUUKIFBQH-CYBMUJFWSA-N 0 0 230.311 2.205 50 30 BEEARN C#C[C@H](OC(=O)c1cccc(N(C)C)c1)C1CC1 ZINC000170617323 361886654 /nfs/dbraw/zinc/88/66/54/361886654.db2.gz NCHFZELESGSQAN-AWEZNQCLSA-N 0 0 243.306 2.321 50 30 BEEARN O=[N+]([O-])c1ccc(C=NNc2ccccn2)o1 ZINC000004738495 342751398 /nfs/dbraw/zinc/75/13/98/342751398.db2.gz HZRGLMQPBLCMHB-KPKJPENVSA-N 0 0 232.199 2.029 50 30 BEEARN C[C@@](N)(C#N)c1ccc(Br)cc1 ZINC000022168404 342789800 /nfs/dbraw/zinc/78/98/00/342789800.db2.gz ZCGGTBCPPHZRTQ-SECBINFHSA-N 0 0 225.089 2.147 50 30 BEEARN Cc1nc2ccc(C)cn2c1N[C@@H](C)C#N ZINC000035616306 342798923 /nfs/dbraw/zinc/79/89/23/342798923.db2.gz CEJCCNZZZWCRHI-VIFPVBQESA-N 0 0 214.272 2.275 50 30 BEEARN CCC[C@@]1(C(=O)OCC)O[C@@]1(C)CC ZINC000211894611 539027398 /nfs/dbraw/zinc/02/73/98/539027398.db2.gz DYSDCMWQCSLAPC-QWRGUYRKSA-N 0 0 200.278 2.287 50 30 BEEARN CC[C@]1(c2ccccc2)O[C@]1(C)C(=O)OC ZINC000059442424 539013991 /nfs/dbraw/zinc/01/39/91/539013991.db2.gz GLUXPXDMIYJSCD-CHWSQXEVSA-N 0 0 220.268 2.254 50 30 BEEARN COc1ccc(OCC#N)c(Br)c1 ZINC000011834426 342843789 /nfs/dbraw/zinc/84/37/89/342843789.db2.gz PXHPYIIMQBZJKF-UHFFFAOYSA-N 0 0 242.072 2.360 50 30 BEEARN Cc1ccccc1C(=O)/C=C1\SCC(=O)N1C ZINC000012410077 342851712 /nfs/dbraw/zinc/85/17/12/342851712.db2.gz YSQSLFIVXOKSGK-QPEQYQDCSA-N 0 0 247.319 2.224 50 30 BEEARN C[C@@H](CCO)Nc1ccc(C#N)c(Cl)c1 ZINC000077226163 398306876 /nfs/dbraw/zinc/30/68/76/398306876.db2.gz FGFCXWHOHGRYBH-QMMMGPOBSA-N 0 0 224.691 2.394 50 30 BEEARN Cn1cc(/C=C2\COc3ccccc3C2=O)cn1 ZINC000014177229 342877730 /nfs/dbraw/zinc/87/77/30/342877730.db2.gz UZIGMTIUHQGQCI-IZZDOVSWSA-N 0 0 240.262 2.079 50 30 BEEARN CCO[C@@H]1C[C@@H](N(C)CCC#N)C1(C)C ZINC000084800714 398344213 /nfs/dbraw/zinc/34/42/13/398344213.db2.gz FZHNXAAUUOWXDR-GHMZBOCLSA-N 0 0 210.321 2.035 50 30 BEEARN C=CCc1c(CCC)nc(SC)[nH]c1=O ZINC000018176185 187206552 /nfs/dbraw/zinc/20/65/52/187206552.db2.gz XGPOIKXCQSJQJZ-UHFFFAOYSA-N 0 0 224.329 2.173 50 30 BEEARN CN(CCC#N)C(=O)C(C)(C)c1ccccc1 ZINC000019833712 342959056 /nfs/dbraw/zinc/95/90/56/342959056.db2.gz ZZTIKEVCABLGGL-UHFFFAOYSA-N 0 0 230.311 2.336 50 30 BEEARN C#CCNC(=O)c1cc2c(s1)CC[C@@H](C)C2 ZINC000022760995 187207206 /nfs/dbraw/zinc/20/72/06/187207206.db2.gz WXZWRKKZSHSRIF-SECBINFHSA-N 0 0 233.336 2.236 50 30 BEEARN CC(C)C(=O)Nc1ccc(CC#N)cc1 ZINC000012873881 346915473 /nfs/dbraw/zinc/91/54/73/346915473.db2.gz HXLQYUYNDXGUSK-UHFFFAOYSA-N 0 0 202.257 2.347 50 30 BEEARN Cc1cc(C)n(C2CCCC2)c(=O)c1C#N ZINC000045922592 343011942 /nfs/dbraw/zinc/01/19/42/343011942.db2.gz UNZCPXUJHWNQQB-UHFFFAOYSA-N 0 0 216.284 2.452 50 30 BEEARN N#Cc1ccc(O)c(OC(F)(F)F)c1 ZINC000142012394 259349011 /nfs/dbraw/zinc/34/90/11/259349011.db2.gz RBWKUPCGMZTOSC-UHFFFAOYSA-N 0 0 203.119 2.162 50 30 BEEARN Cc1cc(=O)oc2c(C)c(OC[C@H]3CO3)ccc12 ZINC000026476536 343105606 /nfs/dbraw/zinc/10/56/06/343105606.db2.gz WEYPRTGMDWTTJV-SNVBAGLBSA-N 0 0 246.262 2.187 50 30 BEEARN N#CC(C#N)=NNc1cccc(Cl)c1 ZINC000000161387 187244522 /nfs/dbraw/zinc/24/45/22/187244522.db2.gz UGTJLJZQQFGTJD-UHFFFAOYSA-N 0 0 204.620 2.155 50 30 aggregator,in-vitro BEEARN C=C(C)CSCC(=O)NC1CCCC1 ZINC000089914066 187243564 /nfs/dbraw/zinc/24/35/64/187243564.db2.gz HFLRJBVMUFSSRR-UHFFFAOYSA-N 0 0 213.346 2.355 50 30 BEEARN Cc1cc(N)n2c3ccccc3nc2c1C#N ZINC000000156043 187244538 /nfs/dbraw/zinc/24/45/38/187244538.db2.gz GIKOWEFCGJHRIH-UHFFFAOYSA-N 0 0 222.251 2.250 50 30 BEEARN COC(=O)[C@H]1C(C)=CC(=O)C[C@@H]1CC(C)C ZINC000004763104 187247614 /nfs/dbraw/zinc/24/76/14/187247614.db2.gz FQHIARPBUGGJPJ-JQWIXIFHSA-N 0 0 224.300 2.357 50 30 BEEARN N#Cc1cnn(-c2ccc(F)c(Cl)c2)c1N ZINC000001023854 187244797 /nfs/dbraw/zinc/24/47/97/187244797.db2.gz CQCMIVONXGCSME-UHFFFAOYSA-N 0 0 236.637 2.119 50 30 BEEARN CC1(C)C(=O)N=C2c3ccccc3C(=O)C(=O)C21 ZINC000034121896 343265250 /nfs/dbraw/zinc/26/52/50/343265250.db2.gz BAQXWJQSUXZVIP-UHFFFAOYSA-N 0 0 241.246 2.051 50 30 aggregator,in-vitro BEEARN CC(C)(C)OC(=O)N1CCC[C@H]1CC#N ZINC000034415585 343270317 /nfs/dbraw/zinc/27/03/17/343270317.db2.gz GSNDDHMLFYORQI-VIFPVBQESA-N 0 0 210.277 2.300 50 30 BEEARN CC(C)(C)OC(=O)N1CC[C@H](CC#N)C1 ZINC000036420780 343318357 /nfs/dbraw/zinc/31/83/57/343318357.db2.gz IPLBXZOFLWOERN-VIFPVBQESA-N 0 0 210.277 2.157 50 30 BEEARN CC(C)=CC(=O)N(C)Cc1ccc(C#N)cc1 ZINC000025114643 187255180 /nfs/dbraw/zinc/25/51/80/187255180.db2.gz GBWFYSBKGMGCOJ-UHFFFAOYSA-N 0 0 228.295 2.483 50 30 BEEARN N#CCC[C@@H]1CN(Cc2ccccc2)CCC1=O ZINC000034434286 187257221 /nfs/dbraw/zinc/25/72/21/187257221.db2.gz ZBQRHVQHNCXMLL-CQSZACIVSA-N 0 0 242.322 2.381 50 30 BEEARN CC#CCCNC(=O)Cc1cc(C)ccc1C ZINC000166243707 136317475 /nfs/dbraw/zinc/31/74/75/136317475.db2.gz OJCDGNDNFBAWDV-UHFFFAOYSA-N 0 0 229.323 2.376 50 30 BEEARN N[C@@]1(c2ccccc2Cl)CCC=CC1=O ZINC000044136138 343493179 /nfs/dbraw/zinc/49/31/79/343493179.db2.gz BXBPJMHHWPXBJL-GFCCVEGCSA-N 0 0 221.687 2.413 50 30 in-vitro BEEARN Cc1nc(/C=C\C(=O)N(C)C[C@@H](C)C#N)cs1 ZINC000096313808 343672533 /nfs/dbraw/zinc/67/25/33/343672533.db2.gz ASTDKIGIKAETPB-WBSSQXGSSA-N 0 0 249.339 2.083 50 30 BEEARN C=C[C@H](C)OC(=O)c1ccncc1CC ZINC000187534514 343738148 /nfs/dbraw/zinc/73/81/48/343738148.db2.gz XTNNPNAHDHEVQW-VIFPVBQESA-N 0 0 205.257 2.375 50 30 BEEARN COc1cccc(Br)c1C#N ZINC000066325512 187273760 /nfs/dbraw/zinc/27/37/60/187273760.db2.gz BRGJGSKDCPXSHB-UHFFFAOYSA-N 0 0 212.046 2.329 50 30 BEEARN N#Cc1ccc(-n2cnnc2)c2ccccc12 ZINC000065507465 187273927 /nfs/dbraw/zinc/27/39/27/187273927.db2.gz BFUKTWRDXHJVIM-UHFFFAOYSA-N 0 0 220.235 2.292 50 30 BEEARN C=C(C)CSc1nnc(-c2ccccc2)n1N ZINC000000526029 346977778 /nfs/dbraw/zinc/97/77/78/346977778.db2.gz FORMOWLRVJCQEU-UHFFFAOYSA-N 0 0 246.339 2.327 50 30 BEEARN Cn1c(N)c(C#N)c(C#N)c1-c1ccccc1 ZINC000000535194 346987865 /nfs/dbraw/zinc/98/78/65/346987865.db2.gz YZQPDLLNRHJSDZ-UHFFFAOYSA-N 0 0 222.251 2.018 50 30 BEEARN CC(=O)/C=C/c1cccc(Br)n1 ZINC000071781540 187276720 /nfs/dbraw/zinc/27/67/20/187276720.db2.gz URGNJDUISJHVHM-AATRIKPKSA-N 0 0 226.073 2.446 50 30 BEEARN CCCC(=O)Nc1ccc(CC#N)cc1 ZINC000020975884 349878265 /nfs/dbraw/zinc/87/82/65/349878265.db2.gz HXWMWISZSFXSMD-UHFFFAOYSA-N 0 0 202.257 2.491 50 30 BEEARN CC[C@H](CC#N)OC(=O)c1cncc(F)c1 ZINC000187981167 343874446 /nfs/dbraw/zinc/87/44/46/343874446.db2.gz GLISNEYXQXSJRW-SNVBAGLBSA-N 0 0 222.219 2.070 50 30 BEEARN C/C=C/C=C/C(=O)NCC#Cc1ccccc1 ZINC000042062111 187355102 /nfs/dbraw/zinc/35/51/02/187355102.db2.gz XNAUKXMBRMXUBO-AYFNZWQASA-N 0 0 225.291 2.287 50 30 BEEARN C#CCN1C(=O)S/C(=C/c2cccs2)C1=O ZINC000004672400 343943020 /nfs/dbraw/zinc/94/30/20/343943020.db2.gz JEWXANCAEIBYED-VQHVLOKHSA-N 0 0 249.316 2.418 50 30 BEEARN N#CCCN(CC1CC1)C[C@@H]1CCCCO1 ZINC000078993143 187281095 /nfs/dbraw/zinc/28/10/95/187281095.db2.gz AVABJHOBGZAWJB-ZDUSSCGKSA-N 0 0 222.332 2.181 50 30 BEEARN N#Cc1ccc(C(F)(F)F)c([N+](=O)[O-])c1 ZINC000085224587 187285474 /nfs/dbraw/zinc/28/54/74/187285474.db2.gz MKUMCYKZOUGCDR-UHFFFAOYSA-N 0 0 216.118 2.485 50 30 BEEARN C=C(C)CNC(=O)Nc1cc(C2CCC2)nn1C ZINC000157608369 344193446 /nfs/dbraw/zinc/19/34/46/344193446.db2.gz ILIOJYRQPZBDPZ-UHFFFAOYSA-N 0 0 248.330 2.385 50 30 BEEARN COCc1cc(C)c2c(N)c(C#N)sc2n1 ZINC000000081141 344266692 /nfs/dbraw/zinc/26/66/92/344266692.db2.gz FIXUHMCWOOZKFY-UHFFFAOYSA-N 0 0 233.296 2.205 50 30 BEEARN CCn1nc(C)cc1-c1cnn([C@@H](C)C#N)c1 ZINC000600794072 344374959 /nfs/dbraw/zinc/37/49/59/344374959.db2.gz SRFIPAGSIJBTNY-JTQLQIEISA-N 0 0 229.287 2.160 50 30 BEEARN CCSC(=NCC(=O)OC)SCC ZINC000215550794 344377258 /nfs/dbraw/zinc/37/72/58/344377258.db2.gz TYOSBSFQKXWQGA-UHFFFAOYSA-N 0 0 221.347 2.022 50 30 BEEARN CC(=O)C(=Cc1ccc(Cl)nc1)C(C)=O ZINC000072233372 344519100 /nfs/dbraw/zinc/51/91/00/344519100.db2.gz ZUTXKDMRBMGTDF-UHFFFAOYSA-N 0 0 223.659 2.296 50 30 BEEARN C#Cc1cccc(N2C(=O)c3ccccc3C2=O)c1 ZINC000000258704 344662289 /nfs/dbraw/zinc/66/22/89/344662289.db2.gz NKDPGIRYKDXFBX-UHFFFAOYSA-N 0 0 247.253 2.469 50 30 BEEARN Cc1csc(N=NCc2ccccn2)n1 ZINC000004860687 344747159 /nfs/dbraw/zinc/74/71/59/344747159.db2.gz CYNIBWLKESZZKQ-WUXMJOGZSA-N 0 0 218.285 2.293 50 30 BEEARN Cc1csc(N=NCc2ccccc2)n1 ZINC000004887134 344771970 /nfs/dbraw/zinc/77/19/70/344771970.db2.gz ISWPMJHILWYVLQ-KPKJPENVSA-N 0 0 217.297 2.319 50 30 BEEARN COc1nccc(CC#N)c1C(F)(F)F ZINC000238424744 345046664 /nfs/dbraw/zinc/04/66/64/345046664.db2.gz YEJCBSFHCGQVED-UHFFFAOYSA-N 0 0 216.162 2.175 50 30 BEEARN Cc1nc(C#N)c(NCc2ccco2)o1 ZINC000000068445 187301066 /nfs/dbraw/zinc/30/10/66/187301066.db2.gz RZSKIVIFKAMZEY-UHFFFAOYSA-N 0 0 203.201 2.060 50 30 BEEARN Cc1ccc([C@@H]2CC(=O)C=C(N)C2)s1 ZINC000100783214 178870975 /nfs/dbraw/zinc/87/09/75/178870975.db2.gz DLVPMJSJGFAGGG-QMMMGPOBSA-N 0 0 207.298 2.346 50 30 BEEARN N#CCON=C(c1ccccc1)c1ccncc1 ZINC000252618104 345552127 /nfs/dbraw/zinc/55/21/27/345552127.db2.gz LDVAQBDXXLZTQM-UHFFFAOYSA-N 0 0 237.262 2.374 50 30 BEEARN NN=C1CCCc2c3cc(F)ccc3[nH]c21 ZINC000252618605 345552212 /nfs/dbraw/zinc/55/22/12/345552212.db2.gz LIJLMOXSSFQPGU-UHFFFAOYSA-N 0 0 217.247 2.306 50 30 BEEARN CCS/C(=C\C#CC(C)(C)O)C(C)(C)O ZINC000033927515 345871023 /nfs/dbraw/zinc/87/10/23/345871023.db2.gz PXEBSWVOKIAGFK-NTMALXAHSA-N 0 0 228.357 2.169 50 30 BEEARN C=CCCC(=O)NC[C@](C)(O)C1CCCCC1 ZINC000190524926 345980311 /nfs/dbraw/zinc/98/03/11/345980311.db2.gz DILXFHSOJNFZJF-AWEZNQCLSA-N 0 0 239.359 2.400 50 30 BEEARN CC#CCOc1ccc(OC)c(C(C)=O)c1 ZINC000097144669 187363210 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C=CCNc1nc2ccccc2c(NC)n1 ZINC000041146875 386668182 /nfs/dbraw/zinc/66/81/82/386668182.db2.gz KTQRCGOJHBNFKD-UHFFFAOYSA-N 0 0 214.272 2.269 50 30 BEEARN C=C(C)C[C@@H](C)C(=O)NCc1cncc(OC)c1 ZINC000585128060 386682830 /nfs/dbraw/zinc/68/28/30/386682830.db2.gz QSERPDKKFZSHPN-LLVKDONJSA-N 0 0 248.326 2.309 50 30 BEEARN CC[C@H](CC#N)NC(=O)NC1CCCCC1 ZINC000054178243 386745499 /nfs/dbraw/zinc/74/54/99/386745499.db2.gz HMANBQXHECHOGM-SNVBAGLBSA-N 0 0 223.320 2.311 50 30 BEEARN CC(=O)Nc1cccc(C#CC[NH+]2CCCC2)c1 ZINC000003884537 386781682 /nfs/dbraw/zinc/78/16/82/386781682.db2.gz RVFVIQWXQZSEEG-UHFFFAOYSA-N 0 0 242.322 2.092 50 30 BEEARN C=CC[C@@]1(C(=O)OCC)c2ccccc2NC1=O ZINC000005952935 386818891 /nfs/dbraw/zinc/81/88/91/386818891.db2.gz MLVDNNGWEVJHPL-CQSZACIVSA-N 0 0 245.278 2.016 50 30 BEEARN COc1ccccc1C[C@@H](C)N(C)CC#N ZINC000088194832 386894396 /nfs/dbraw/zinc/89/43/96/386894396.db2.gz OUBWHQJZEITPEL-LLVKDONJSA-N 0 0 218.300 2.082 50 30 BEEARN N#CCN1CCSC[C@@H]1c1ccccc1 ZINC000075139870 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249.358 2.177 50 30 BEEARN CCN(CCC#N)C[C@@H](O)c1ccc(C)cc1 ZINC000076015939 388369075 /nfs/dbraw/zinc/36/90/75/388369075.db2.gz HALDWMXAWFNODV-CQSZACIVSA-N 0 0 232.327 2.264 50 30 BEEARN N#CCCN(CCC#N)Cc1cc(F)ccc1O ZINC000152834384 388370475 /nfs/dbraw/zinc/37/04/75/388370475.db2.gz RTKZHCCLWSPEIR-UHFFFAOYSA-N 0 0 247.273 2.161 50 30 BEEARN COc1cc(C(C)=NO)ccc1OC(F)F ZINC000254868428 388382588 /nfs/dbraw/zinc/38/25/88/388382588.db2.gz SRDXBYYFFZMRDX-UHFFFAOYSA-N 0 0 231.198 2.495 50 30 BEEARN Cc1c2c(ccc1O)C(=O)C(=C1CCOCC1)O2 ZINC000524728975 388392769 /nfs/dbraw/zinc/39/27/69/388392769.db2.gz JWKMBRSVACXINA-UHFFFAOYSA-N 0 0 246.262 2.340 50 30 biogenic BEEARN C[C@H]1CCN(C)c2ccccc2N1CC#N ZINC000174795183 388443771 /nfs/dbraw/zinc/44/37/71/388443771.db2.gz DOZJHPQKYKTCKA-NSHDSACASA-N 0 0 215.300 2.245 50 30 BEEARN CO[C@@H]1CCCC[C@@H]1Nc1ccc(C#N)nc1 ZINC000195535365 388478213 /nfs/dbraw/zinc/47/82/13/388478213.db2.gz WNAABDKAVPSWJN-QWHCGFSZSA-N 0 0 231.299 2.323 50 30 BEEARN CC(C)CCC(=O)N[C@H](C#N)CC(C)C ZINC000069586529 388421437 /nfs/dbraw/zinc/42/14/37/388421437.db2.gz OEFNSWUQYVVEII-NSHDSACASA-N 0 0 210.321 2.477 50 30 BEEARN N#CCN1CCC[C@H]1Cc1ccccc1 ZINC000055505310 388422448 /nfs/dbraw/zinc/42/24/48/388422448.db2.gz IEHAEEIXKIFSHN-ZDUSSCGKSA-N 0 0 200.285 2.217 50 30 BEEARN CNc1oc(-c2ccc([N+](=O)[O-])cc2)nc1C#N ZINC000000188949 388609462 /nfs/dbraw/zinc/60/94/62/388609462.db2.gz RRUXLZFKMZRHEU-UHFFFAOYSA-N 0 0 244.210 2.163 50 30 BEEARN O=C([O-])CC[NH+]=C1CCCc2ccccc2N1 ZINC000000198150 388577176 /nfs/dbraw/zinc/57/71/76/388577176.db2.gz CWQNRHHRGFGKLT-UHFFFAOYSA-N 0 0 232.283 2.308 50 30 biogenic BEEARN CNc1ccnc(-c2cccc(C#N)c2)n1 ZINC000065465466 388675920 /nfs/dbraw/zinc/67/59/20/388675920.db2.gz CDVYPMBGRUILQK-UHFFFAOYSA-N 0 0 210.240 2.057 50 30 BEEARN CC1(C)Cc2[nH]c(=S)c(C#N)cc2CO1 ZINC000000497490 388623250 /nfs/dbraw/zinc/62/32/50/388623250.db2.gz AANBKZHRRDCEMS-UHFFFAOYSA-N 0 0 220.297 2.467 50 30 BEEARN N#Cc1cccc(CS(=O)(=O)C2CCCC2)c1 ZINC000078758127 388684482 /nfs/dbraw/zinc/68/44/82/388684482.db2.gz NYLYXGKOFYKZPG-UHFFFAOYSA-N 0 0 249.335 2.416 50 30 BEEARN C=C(Cl)CN1C(=O)N[C@@](CC)(C(C)C)C1=O ZINC000078989729 388742759 /nfs/dbraw/zinc/74/27/59/388742759.db2.gz LPBOFJJFJWGNJA-NSHDSACASA-N 0 0 244.722 2.096 50 30 BEEARN CCCCNC(=S)NN=Cc1ccc(C)o1 ZINC000254499316 388799468 /nfs/dbraw/zinc/79/94/68/388799468.db2.gz UPCJNVWUXAXRDG-UHFFFAOYSA-N 0 0 239.344 2.186 50 30 BEEARN CC#CCNc1ccccc1C(=O)NC1CC1 ZINC000095988300 388799585 /nfs/dbraw/zinc/79/95/85/388799585.db2.gz ROVSETFQAOCOBW-UHFFFAOYSA-N 0 0 228.295 2.014 50 30 BEEARN CNC(=S)NN=C(C)[C@@H]1C[C@H]1c1ccccc1 ZINC000254497675 388799652 /nfs/dbraw/zinc/79/96/52/388799652.db2.gz MPFAMRZYBGTGLZ-RYUDHWBXSA-N 0 0 247.367 2.260 50 30 BEEARN Oc1ccc(C=NNC2=NCCCCC2)cc1 ZINC000254449744 388758191 /nfs/dbraw/zinc/75/81/91/388758191.db2.gz HCDNHZJUSNQPBT-UHFFFAOYSA-N 0 0 231.299 2.288 50 30 BEEARN CCON=Cc1cc2ccccc2[nH]c1=O ZINC000254597795 388843109 /nfs/dbraw/zinc/84/31/09/388843109.db2.gz LMJVKHALPWEOJY-UHFFFAOYSA-N 0 0 216.240 2.311 50 30 BEEARN C[C@@H](CCN1CC(O)(CC#N)C1)c1ccccc1 ZINC000194754657 388882643 /nfs/dbraw/zinc/88/26/43/388882643.db2.gz KEQQZLZOLNMRFW-ZDUSSCGKSA-N 0 0 244.338 2.141 50 30 BEEARN C[C@H](CCN1CC(O)(CC#N)C1)c1ccccc1 ZINC000194754669 388882798 /nfs/dbraw/zinc/88/27/98/388882798.db2.gz KEQQZLZOLNMRFW-CYBMUJFWSA-N 0 0 244.338 2.141 50 30 BEEARN CCN(C)C(=O)Nc1ccc(C#N)cc1 ZINC000075572655 169685594 /nfs/dbraw/zinc/68/55/94/169685594.db2.gz SKGSJBXZBXQWRQ-UHFFFAOYSA-N 0 0 203.245 2.042 50 30 BEEARN C=CCN1CCN(c2cccc(F)c2C#N)CC1 ZINC000048041417 132227921 /nfs/dbraw/zinc/22/79/21/132227921.db2.gz NVCXTTLBWCKCOH-UHFFFAOYSA-N 0 0 245.301 2.005 50 30 BEEARN C=C(C)CN1c2ccccc2[C@@H](C(N)=O)C[C@@H]1C ZINC000071828127 132231761 /nfs/dbraw/zinc/23/17/61/132231761.db2.gz JAMGHTHSNSMJGZ-AAEUAGOBSA-N 0 0 244.338 2.430 50 30 BEEARN N#Cc1ccc(N2CCCCC2)c(N)c1 ZINC000022124366 132285397 /nfs/dbraw/zinc/28/53/97/132285397.db2.gz PLNSYDNPRKVZLP-UHFFFAOYSA-N 0 0 201.273 2.131 50 30 BEEARN O=[N+]([O-])c1ccc(N2CCC(=NO)CC2)cc1 ZINC000004053263 132315989 /nfs/dbraw/zinc/31/59/89/132315989.db2.gz VKWOTQQRXVZHBM-UHFFFAOYSA-N 0 0 235.243 2.025 50 30 BEEARN C[C@@H]1C[C@H](C)CN(c2ncccc2C#N)C1 ZINC000019436973 132325229 /nfs/dbraw/zinc/32/52/29/132325229.db2.gz CLCWKGRKVKNGOX-PHIMTYICSA-N 0 0 215.300 2.436 50 30 BEEARN C[C@@H]1CCCN(c2ccccc2/C(N)=N/O)C1 ZINC000020075748 132329366 /nfs/dbraw/zinc/32/93/66/132329366.db2.gz WWMCVEUUYGCDBD-SNVBAGLBSA-N 0 0 233.315 2.017 50 30 BEEARN C[C@H]1CCCN(c2ccccc2/C(N)=N/O)C1 ZINC000020075751 132329397 /nfs/dbraw/zinc/32/93/97/132329397.db2.gz WWMCVEUUYGCDBD-JTQLQIEISA-N 0 0 233.315 2.017 50 30 BEEARN C[C@@H]1CCCN(c2ccc(N)cc2C#N)C1 ZINC000020135164 132330147 /nfs/dbraw/zinc/33/01/47/132330147.db2.gz BXPICFRHZQFQKY-SNVBAGLBSA-N 0 0 215.300 2.377 50 30 BEEARN CC(C)(C)C(=O)N1CCCc2cc(C#N)cnc21 ZINC000066054237 132390484 /nfs/dbraw/zinc/39/04/84/132390484.db2.gz VCMMQTXCEYFHNO-UHFFFAOYSA-N 0 0 243.310 2.279 50 30 BEEARN O=C(C=C1NCCS1)c1ccccc1 ZINC000169419166 134251194 /nfs/dbraw/zinc/25/11/94/134251194.db2.gz SMFQQMZYPVDJPZ-FLIBITNWSA-N 0 0 205.282 2.047 50 30 BEEARN C[C@H](C#N)NC(=O)c1ccc(Cl)c(F)c1 ZINC000128762162 134611876 /nfs/dbraw/zinc/61/18/76/134611876.db2.gz QHJPSQXACCQWIG-ZCFIWIBFSA-N 0 0 226.638 2.121 50 30 BEEARN CC(C)(C)OC(=O)N[C@@H](CC=O)C(F)(F)F ZINC000238198215 135075121 /nfs/dbraw/zinc/07/51/21/135075121.db2.gz PLAVDURWXDAPPV-LURJTMIESA-N 0 0 241.209 2.031 50 30 BEEARN CCOCCCNC(=O)N[C@@H]1CCC[C@H](C)C1 ZINC000330032873 135393069 /nfs/dbraw/zinc/39/30/69/135393069.db2.gz SSZIPQMAOJWDMK-NWDGAFQWSA-N 0 0 242.363 2.495 50 30 BEEARN CCn1ncnc1CNC(=O)c1c(C)coc1C ZINC000330503828 135478441 /nfs/dbraw/zinc/47/84/41/135478441.db2.gz GEVXDANMPJLMKH-UHFFFAOYSA-N 0 0 248.286 2.013 50 30 BEEARN C#CCN(C)C(=O)[C@@H](C)Cc1cccc(F)c1 ZINC000191117253 135500069 /nfs/dbraw/zinc/50/00/69/135500069.db2.gz KTXRRHPQPKTEIG-NSHDSACASA-N 0 0 233.286 2.096 50 30 BEEARN C=CC(C)(C)S(=O)(=O)C[Si](C)(C)C ZINC000198040360 398034750 /nfs/dbraw/zinc/03/47/50/398034750.db2.gz XBQYFYASIDEXLR-UHFFFAOYSA-N 0 0 220.410 2.243 50 30 BEEARN N#CCNC(=O)c1csc(-c2ccccc2)n1 ZINC000058179160 398072193 /nfs/dbraw/zinc/07/21/93/398072193.db2.gz AOALRNNOWNFLTD-UHFFFAOYSA-N 0 0 243.291 2.063 50 30 BEEARN C#CC1(NC(=O)NC(C)C)CCCCC1 ZINC000004108995 166113519 /nfs/dbraw/zinc/11/35/19/166113519.db2.gz HMFKGXVMCGZTGV-UHFFFAOYSA-N 0 0 208.305 2.030 50 30 BEEARN C#CCNC(=O)Cc1ccc(Cl)cc1Cl ZINC000021903306 166173132 /nfs/dbraw/zinc/17/31/32/166173132.db2.gz AUVSORFYZCDTBC-UHFFFAOYSA-N 0 0 242.105 2.285 50 30 BEEARN C#CCNC(=O)N1CCc2sccc2[C@@H]1CC ZINC000059268991 166177308 /nfs/dbraw/zinc/17/73/08/166177308.db2.gz DOYSKDUEORRYSP-NSHDSACASA-N 0 0 248.351 2.400 50 30 BEEARN C#CCNC(=O)N[C@@H](c1ccccc1)C(C)C ZINC000009977489 166179400 /nfs/dbraw/zinc/17/94/00/166179400.db2.gz RKSCXNMLCKFFNQ-CYBMUJFWSA-N 0 0 230.311 2.316 50 30 BEEARN C#CCNC(=O)N[C@@H](CC)c1ccc(OC)cc1 ZINC000022390613 166179562 /nfs/dbraw/zinc/17/95/62/166179562.db2.gz HUYGGQYJWRQWQE-ZDUSSCGKSA-N 0 0 246.310 2.079 50 30 BEEARN C#CCOC(=O)c1ccc(N2CCC(C)=N2)cc1 ZINC000061260027 166195160 /nfs/dbraw/zinc/19/51/60/166195160.db2.gz NGHHCKNMJJKRMY-UHFFFAOYSA-N 0 0 242.278 2.063 50 30 BEEARN C#CCOc1ccccc1OC[C@@H]1CCOC1 ZINC000096447941 166200592 /nfs/dbraw/zinc/20/05/92/166200592.db2.gz YODMURDVBUEYPU-GFCCVEGCSA-N 0 0 232.279 2.114 50 30 BEEARN C#CCSc1nc(CCC)c(CC=C)c(=O)[nH]1 ZINC000008648142 166204099 /nfs/dbraw/zinc/20/40/99/166204099.db2.gz UISZSWZBOYDBMS-UHFFFAOYSA-N 0 0 248.351 2.176 50 30 BEEARN C#C[C@H](C)OC(=O)c1ccccc1COC ZINC000096442454 166218529 /nfs/dbraw/zinc/21/85/29/166218529.db2.gz RZHCWSRTAMPKLF-JTQLQIEISA-N 0 0 218.252 2.012 50 30 BEEARN c1ccc2c(c1)cnnc2N=NCc1ccncc1 ZINC000006287616 166229788 /nfs/dbraw/zinc/22/97/88/166229788.db2.gz YINTUGUZCWKXEU-CXUHLZMHSA-N 0 0 249.277 2.471 50 30 BEEARN C=CCCCOc1cccc(C(N)=O)c1 ZINC000077238861 166244185 /nfs/dbraw/zinc/24/41/85/166244185.db2.gz AHNYHWAUJHUQDE-UHFFFAOYSA-N 0 0 205.257 2.131 50 30 BEEARN C=CCCNc1cccc(Cl)c1C(N)=O ZINC000096427594 166267597 /nfs/dbraw/zinc/26/75/97/166267597.db2.gz SJLWUYAVMCLTJW-UHFFFAOYSA-N 0 0 224.691 2.427 50 30 BEEARN C=CCC[C@H](CC=O)NC(=O)OC(C)(C)C ZINC000072481765 166301233 /nfs/dbraw/zinc/30/12/33/166301233.db2.gz UQSVBNCEZCRCFO-SNVBAGLBSA-N 0 0 227.304 2.435 50 30 BEEARN C=CCN(C)C(=O)c1cc(-c2ccccc2)n[nH]1 ZINC000067974183 166321241 /nfs/dbraw/zinc/32/12/41/166321241.db2.gz DSQHAJBMAWYGCI-UHFFFAOYSA-N 0 0 241.294 2.335 50 30 BEEARN C=CCN(CC=C)C(=O)Cc1ccccc1O ZINC000078992695 166327875 /nfs/dbraw/zinc/32/78/75/166327875.db2.gz GMIWUAYFKBTKPE-UHFFFAOYSA-N 0 0 231.295 2.135 50 30 BEEARN C=CCN=C(Nc1ccccn1)SC ZINC000002315012 166348218 /nfs/dbraw/zinc/34/82/18/166348218.db2.gz RHBZTQMDHCEIQQ-UHFFFAOYSA-N 0 0 207.302 2.208 50 30 BEEARN C=CCNC(=S)N=NCc1ccccc1OC ZINC000006182565 166349091 /nfs/dbraw/zinc/34/90/91/166349091.db2.gz LOEKHCDNDHSPRP-NTEUORMPSA-N 0 0 249.339 2.091 50 30 BEEARN C=CCNC(=O)COc1ccc(C(C)C)cc1 ZINC000004036837 166372289 /nfs/dbraw/zinc/37/22/89/166372289.db2.gz DXRQKTGBMPGWSW-UHFFFAOYSA-N 0 0 233.311 2.491 50 30 BEEARN C=CCNC(=O)NCCOc1ccc(C)cc1C ZINC000032870545 166379004 /nfs/dbraw/zinc/37/90/04/166379004.db2.gz BNOWYPKQSZVSDR-UHFFFAOYSA-N 0 0 248.326 2.167 50 30 BEEARN C=CCNC(=O)Nc1cc(C)ccc1OC ZINC000002171847 166380066 /nfs/dbraw/zinc/38/00/66/166380066.db2.gz OEAAGBMOXCKQHN-UHFFFAOYSA-N 0 0 220.272 2.311 50 30 BEEARN C=CCNC(=O)Nc1ccc2c(c1)CCC2 ZINC000020161031 166380861 /nfs/dbraw/zinc/38/08/61/166380861.db2.gz AJPSDQMPVILLIV-UHFFFAOYSA-N 0 0 216.284 2.483 50 30 BEEARN C=CCNC(=O)[C@H](C)Oc1ccccc1C ZINC000016605724 166388154 /nfs/dbraw/zinc/38/81/54/166388154.db2.gz SMYQOGCWJUTUJP-NSHDSACASA-N 0 0 219.284 2.065 50 30 BEEARN C=CCNC1=C(Cl)C(=O)c2ccccc2C1=O ZINC000100116003 166397341 /nfs/dbraw/zinc/39/73/41/166397341.db2.gz PYIGZVBXHAUBPU-UHFFFAOYSA-N 0 0 247.681 2.292 50 30 BEEARN C=CCNC(=S)NCc1ccccc1Cl ZINC000006262040 166397787 /nfs/dbraw/zinc/39/77/87/166397787.db2.gz RTEFUWKYJNUSCD-UHFFFAOYSA-N 0 0 240.759 2.490 50 30 BEEARN CC(C)(C#N)CCCn1cc(F)ccc1=O ZINC000170606297 166499018 /nfs/dbraw/zinc/49/90/18/166499018.db2.gz YFNBLTDNZXWOBU-UHFFFAOYSA-N 0 0 222.263 2.317 50 30 BEEARN Cc1cccc(NC(=O)[C@H](C#N)C(=O)C2CC2)c1 ZINC000103503991 410900476 /nfs/dbraw/zinc/90/04/76/410900476.db2.gz JNGCNWDQJNEXAY-GFCCVEGCSA-N 0 0 242.278 2.052 50 30 BEEARN CC(C)NC(=O)Nc1ccccc1C#N ZINC000003851491 167079306 /nfs/dbraw/zinc/07/93/06/167079306.db2.gz ZIUJGBYXFOEGFK-UHFFFAOYSA-N 0 0 203.245 2.088 50 30 BEEARN CC(C)OCC[C@H](C#N)NC(=O)OC(C)(C)C ZINC000095883585 167253768 /nfs/dbraw/zinc/25/37/68/167253768.db2.gz QTPPAWBAUSEZNG-SNVBAGLBSA-N 0 0 242.319 2.218 50 30 BEEARN CC(C)c1ccc(/C=N/n2cnnc2)cc1 ZINC000000238988 167584299 /nfs/dbraw/zinc/58/42/99/167584299.db2.gz MHZVCDJGINXKCH-VIZOYTHASA-N 0 0 214.272 2.284 50 30 BEEARN C=C(Cl)COc1ccc(C(=O)NC)cc1 ZINC000048345854 411189044 /nfs/dbraw/zinc/18/90/44/411189044.db2.gz 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30 BEEARN CCC(=O)N[C@@H](C#N)c1ccc(F)cc1F ZINC000068419408 168235023 /nfs/dbraw/zinc/23/50/23/168235023.db2.gz GXGNEYVROHEVLI-JTQLQIEISA-N 0 0 224.210 2.056 50 30 BEEARN CCNC(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000032738576 170100000 /nfs/dbraw/zinc/10/00/00/170100000.db2.gz SXARBLIJIJYDCM-UHFFFAOYSA-N 0 0 243.266 2.000 50 30 BEEARN CCNc1cc(C#N)c([N+](=O)[O-])c(NCC)c1 ZINC000084791117 170171449 /nfs/dbraw/zinc/17/14/49/170171449.db2.gz ZXBBZYYHVXRPPK-UHFFFAOYSA-N 0 0 234.259 2.330 50 30 BEEARN CCOC(=O)C(Cl)=NNc1ccccc1 ZINC000059640836 170182275 /nfs/dbraw/zinc/18/22/75/170182275.db2.gz LZCJYKSOIZQABU-LCYFTJDESA-N 0 0 226.663 2.214 50 30 BEEARN CCOC(=O)/C=C/c1ccccc1C#N ZINC000038609548 170183094 /nfs/dbraw/zinc/18/30/94/170183094.db2.gz JTCIMTCOXPDDFV-BQYQJAHWSA-N 0 0 201.225 2.135 50 30 BEEARN CCOC(=O)C#Cc1cccc(Cl)c1 ZINC000032302008 170183619 /nfs/dbraw/zinc/18/36/19/170183619.db2.gz OYXZPRMCXGEXCK-UHFFFAOYSA-N 0 0 208.644 2.255 50 30 BEEARN CCOC(=O)C#Cc1ccc(Cl)cc1 ZINC000032302006 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N#CC1(C(=O)NCCC2=CCCCC2)CC1 ZINC000049026628 181028720 /nfs/dbraw/zinc/02/87/20/181028720.db2.gz UJCZSSQGKVKUKC-UHFFFAOYSA-N 0 0 218.300 2.297 50 30 BEEARN N#CC1(NC(=O)/C=C/c2ccccn2)CCCC1 ZINC000069808531 181029246 /nfs/dbraw/zinc/02/92/46/181029246.db2.gz SZZFPRPCDPVWLG-VOTSOKGWSA-N 0 0 241.294 2.047 50 30 BEEARN N#CCCCN=Nc1ccc([N+](=O)[O-])cc1 ZINC000004737178 181034806 /nfs/dbraw/zinc/03/48/06/181034806.db2.gz KHCCCBRWMGFACN-XYOKQWHBSA-N 0 0 218.216 2.296 50 30 BEEARN NC(=S)NN=Cc1cccc(Cl)c1Cl ZINC000252461486 363277008 /nfs/dbraw/zinc/27/70/08/363277008.db2.gz MUEBZTOJMDYECK-UHFFFAOYSA-N 0 0 248.138 2.161 50 30 BEEARN OCc1cccc(N=Cc2cccc(O)c2O)c1 ZINC000252462893 363280179 /nfs/dbraw/zinc/28/01/79/363280179.db2.gz XDZZHGRJBRYIQW-UHFFFAOYSA-N 0 0 243.262 2.341 50 30 BEEARN N#CCc1c[nH]c2ccc([N+](=O)[O-])cc12 ZINC000001691424 181046720 /nfs/dbraw/zinc/04/67/20/181046720.db2.gz BAYBZUUQTBZGPJ-UHFFFAOYSA-N 0 0 201.185 2.142 50 30 in-vitro BEEARN N#C[C@@H](C(=O)CN1CCCCC1)c1ccccc1 ZINC000054649311 181054773 /nfs/dbraw/zinc/05/47/73/181054773.db2.gz WDVXWMAPADDPET-CQSZACIVSA-N 0 0 242.322 2.349 50 30 BEEARN N#C[C@@H](C(=O)C1CC1)c1ccc2c(c1)OCO2 ZINC000036931396 181054812 /nfs/dbraw/zinc/05/48/12/181054812.db2.gz JWRSPGRVUFHSOT-SNVBAGLBSA-N 0 0 229.235 2.002 50 30 BEEARN N#C[C@@H](Cc1ccncc1)c1ccncc1 ZINC000044628551 181055395 /nfs/dbraw/zinc/05/53/95/181055395.db2.gz OESHQDCDDFSLDN-CYBMUJFWSA-N 0 0 209.252 2.326 50 30 BEEARN N#C[C@@H](N)c1ccccc1C(F)(F)F ZINC000020176289 181056388 /nfs/dbraw/zinc/05/63/88/181056388.db2.gz XUHLZYIZPIEKDF-MRVPVSSYSA-N 0 0 200.163 2.229 50 30 BEEARN N#CCc1cc(Br)ccc1[N+](=O)[O-] ZINC000032500992 181047769 /nfs/dbraw/zinc/04/77/69/181047769.db2.gz ZHTDHZRKDAFUFR-UHFFFAOYSA-N 0 0 241.044 2.423 50 30 BEEARN N#CCc1ccc(NC(=O)c2ccncc2)cc1 ZINC000004451936 181048765 /nfs/dbraw/zinc/04/87/65/181048765.db2.gz IXISRCMTPDUGPV-UHFFFAOYSA-N 0 0 237.262 2.400 50 30 BEEARN N#CCc1cccc(Br)c1O ZINC000170641261 181048930 /nfs/dbraw/zinc/04/89/30/181048930.db2.gz BCPHRGXAUAOSCU-UHFFFAOYSA-N 0 0 212.046 2.221 50 30 BEEARN N#C[C@H](NC(=O)c1cccs1)c1cccnc1 ZINC000049831327 181065027 /nfs/dbraw/zinc/06/50/27/181065027.db2.gz SZQJDUXGPTUPEZ-JTQLQIEISA-N 0 0 243.291 2.138 50 30 BEEARN N#C[C@@H]1CCC[C@H]2OC[C@@H](c3ccccc3)N21 ZINC000019418794 181060874 /nfs/dbraw/zinc/06/08/74/181060874.db2.gz GQHMNZGZXHZLEN-MELADBBJSA-N 0 0 228.295 2.462 50 30 BEEARN N#C[C@H]1[C@H]2CC[C@@H]1N(Cc1ccccc1)C2 ZINC000238790007 181061735 /nfs/dbraw/zinc/06/17/35/181061735.db2.gz DMTKPZZTUOSAFQ-IHRRRGAJSA-N 0 0 212.296 2.421 50 30 BEEARN N#C[C@H](C(=O)C1CC1)c1ccc2c(c1)OCO2 ZINC000036931397 181062440 /nfs/dbraw/zinc/06/24/40/181062440.db2.gz JWRSPGRVUFHSOT-JTQLQIEISA-N 0 0 229.235 2.002 50 30 BEEARN N#Cc1c(=O)[nH]c(=S)[nH]c1-c1ccccc1O ZINC000016133882 181072305 /nfs/dbraw/zinc/07/23/05/181072305.db2.gz DYAWKFKIOOOHSQ-UHFFFAOYSA-N 0 0 245.263 2.089 50 30 BEEARN N#Cc1c(Cl)nc2c(c1C#N)CCCC2 ZINC000004807039 181073946 /nfs/dbraw/zinc/07/39/46/181073946.db2.gz YVDFEJVMDXVRSV-UHFFFAOYSA-N 0 0 217.659 2.357 50 30 BEEARN N#C[C@H]1CC(c2cccc(Cl)c2)=NO1 ZINC000034929349 181067997 /nfs/dbraw/zinc/06/79/97/181067997.db2.gz XGFNKGUILXGODZ-SECBINFHSA-N 0 0 206.632 2.357 50 30 BEEARN N#Cc1cc(Br)cc(C=O)c1 ZINC000082048573 181081823 /nfs/dbraw/zinc/08/18/23/181081823.db2.gz FKGQJUAOTNPVFD-UHFFFAOYSA-N 0 0 210.030 2.133 50 30 BEEARN N#Cc1c(N)n[nH]c1Nc1ccc(Cl)cc1 ZINC000007699139 181078335 /nfs/dbraw/zinc/07/83/35/181078335.db2.gz VFOAXEJUBSLWIS-UHFFFAOYSA-N 0 0 233.662 2.261 50 30 BEEARN N#Cc1c[nH]c(C(=O)N2C[C@@H]3CCCC[C@H]3C2)c1 ZINC000089762060 181078883 /nfs/dbraw/zinc/07/88/83/181078883.db2.gz NDKVIKJCDLOQEI-RYUDHWBXSA-N 0 0 243.310 2.149 50 30 BEEARN N#Cc1c[nH]c(C(=O)N2C[C@@H]3CCCC[C@@H]3C2)c1 ZINC000089762058 181079078 /nfs/dbraw/zinc/07/90/78/181079078.db2.gz NDKVIKJCDLOQEI-TXEJJXNPSA-N 0 0 243.310 2.149 50 30 BEEARN N#Cc1c2ncnc(Cl)c2n2c1CCCC2 ZINC000000005160 181079341 /nfs/dbraw/zinc/07/93/41/181079341.db2.gz MWOIRXOIGIVGOK-UHFFFAOYSA-N 0 0 232.674 2.293 50 30 BEEARN N#Cc1cc(C(F)(F)F)ccc1[N+](=O)[O-] ZINC000014989282 181084531 /nfs/dbraw/zinc/08/45/31/181084531.db2.gz FHFVTHPGDCWXTD-UHFFFAOYSA-N 0 0 216.118 2.485 50 30 BEEARN N#Cc1cc(C2OCCCO2)ccc1F ZINC000071789050 181085102 /nfs/dbraw/zinc/08/51/02/181085102.db2.gz GSWHWJOQQXLUGU-UHFFFAOYSA-N 0 0 207.204 2.133 50 30 BEEARN N#Cc1ccc(-c2ccccn2)[nH]c1=S ZINC000008783391 181095850 /nfs/dbraw/zinc/09/58/50/181095850.db2.gz RTADHLLFQRNXDK-UHFFFAOYSA-N 0 0 213.265 2.304 50 30 BEEARN N#Cc1cc(I)ccc1F ZINC000000404164 181089317 /nfs/dbraw/zinc/08/93/17/181089317.db2.gz BIZHQRAAZMDWNK-UHFFFAOYSA-N 0 0 247.010 2.302 50 30 BEEARN N#Cc1cc([N+](=O)[O-])ccc1NC[C@H]1CCCO1 ZINC000005637457 181092997 /nfs/dbraw/zinc/09/29/97/181092997.db2.gz RBERTEQASNFUIR-LLVKDONJSA-N 0 0 247.254 2.057 50 30 BEEARN C=CCNC(=O)[C@H](C)Nc1ccc(C)cc1 ZINC000020313108 166389382 /nfs/dbraw/zinc/38/93/82/166389382.db2.gz QDMIVEUVPOCVPM-NSHDSACASA-N 0 0 218.300 2.098 50 30 BEEARN N#Cc1ccc(Br)nc1Cl ZINC000035270512 181097295 /nfs/dbraw/zinc/09/72/95/181097295.db2.gz DIEHMQUALZXXSE-UHFFFAOYSA-N 0 0 217.453 2.369 50 30 BEEARN N#Cc1ccc(C(=O)Nc2nccs2)c(F)c1 ZINC000004841577 181101574 /nfs/dbraw/zinc/10/15/74/181101574.db2.gz MXKZEXMOUIIPGA-UHFFFAOYSA-N 0 0 247.254 2.406 50 30 BEEARN N#Cc1ccc(NC[C@@H]2CCCO2)c([N+](=O)[O-])c1 ZINC000004088249 181122625 /nfs/dbraw/zinc/12/26/25/181122625.db2.gz DLCNGXRVRXMLCA-JTQLQIEISA-N 0 0 247.254 2.057 50 30 BEEARN N#Cc1ccc(F)cc1Br ZINC000002567809 181114447 /nfs/dbraw/zinc/11/44/47/181114447.db2.gz MNNDREXLRLDWEY-UHFFFAOYSA-N 0 0 200.010 2.460 50 30 BEEARN N#Cc1ccc(NC(=O)CC(F)(F)F)cc1 ZINC000019476654 181117290 /nfs/dbraw/zinc/11/72/90/181117290.db2.gz YORVYYWLCFJXSC-UHFFFAOYSA-N 0 0 228.173 2.449 50 30 BEEARN N#Cc1ccc(NC(=O)CCn2cccc2)cc1 ZINC000021016515 181118339 /nfs/dbraw/zinc/11/83/39/181118339.db2.gz SRXSSSXFNVNCEF-UHFFFAOYSA-N 0 0 239.278 2.389 50 30 BEEARN N#Cc1ccc(NCc2cc[nH]n2)c(F)c1 ZINC000041016014 181123304 /nfs/dbraw/zinc/12/33/04/181123304.db2.gz VGGNDRUVSUEHQY-UHFFFAOYSA-N 0 0 216.219 2.033 50 30 BEEARN N#Cc1ccc2[nH]c(-c3ccncc3)nc2c1 ZINC000075934891 181133401 /nfs/dbraw/zinc/13/34/01/181133401.db2.gz YVSAFCCYZKPWGE-UHFFFAOYSA-N 0 0 220.235 2.497 50 30 BEEARN N#Cc1cccc(-c2csc(N)n2)c1 ZINC000002513554 181133878 /nfs/dbraw/zinc/13/38/78/181133878.db2.gz YRRQAALAOMOXJW-UHFFFAOYSA-N 0 0 201.254 2.264 50 30 BEEARN N#Cc1ccc([C@H](O)C(F)(F)F)cc1 ZINC000036372916 181129854 /nfs/dbraw/zinc/12/98/54/181129854.db2.gz MMOIQOPXFPGFSJ-QMMMGPOBSA-N 0 0 201.147 2.154 50 30 BEEARN N#Cc1cccc(C(=O)C(C#N)c2ccccn2)c1 ZINC000046705799 181136779 /nfs/dbraw/zinc/13/67/79/181136779.db2.gz JONKRRKABWYMLR-CYBMUJFWSA-N 0 0 247.257 2.443 50 30 BEEARN N#Cc1cccc(CCC2OCCCO2)c1 ZINC000043214484 181136806 /nfs/dbraw/zinc/13/68/06/181136806.db2.gz GMDZWEAZWHXADI-UHFFFAOYSA-N 0 0 217.268 2.254 50 30 BEEARN C=CCNC(=O)c1ccc(F)cc1Cl ZINC000013004768 166393835 /nfs/dbraw/zinc/39/38/35/166393835.db2.gz ACXATIRYPKCNLX-UHFFFAOYSA-N 0 0 213.639 2.395 50 30 BEEARN N#Cc1cnc(NC(=O)[C@H]2CC=CCC2)s1 ZINC000056908301 181162455 /nfs/dbraw/zinc/16/24/55/181162455.db2.gz YNZDDUKMJRYPIW-QMMMGPOBSA-N 0 0 233.296 2.310 50 30 BEEARN N#Cc1cnn2c1N[C@@H](C(F)F)C[C@@H]2C(F)F ZINC000006828424 181165631 /nfs/dbraw/zinc/16/56/31/181165631.db2.gz DCJPMFYUDGOUJT-PHDIDXHHSA-N 0 0 248.183 2.010 50 30 BEEARN N#Cc1nc(Cl)c(Cl)c(N)c1Cl ZINC000019300932 181168463 /nfs/dbraw/zinc/16/84/63/181168463.db2.gz AZYYQVGBVUCIEO-UHFFFAOYSA-N 0 0 222.462 2.496 50 30 BEEARN N#Cc1n[nH]cc1-c1ccc(-n2cccn2)cc1 ZINC000067880557 181166875 /nfs/dbraw/zinc/16/68/75/181166875.db2.gz AEAAPPUGHXXHEC-UHFFFAOYSA-N 0 0 235.250 2.134 50 30 BEEARN N#Cc1n[nH]c2cccc(Br)c12 ZINC000044184794 181167309 /nfs/dbraw/zinc/16/73/09/181167309.db2.gz MWSBWMOOELBNBT-UHFFFAOYSA-N 0 0 222.045 2.197 50 30 BEEARN N#Cc1nccn1C/C=C/c1ccccc1 ZINC000094728157 181173094 /nfs/dbraw/zinc/17/30/94/181173094.db2.gz ARXZHJSZBZYEMK-QPJJXVBHSA-N 0 0 209.252 2.468 50 30 BEEARN N#Cc1sc2nc3ccccc3n2c1N ZINC000000111002 181178562 /nfs/dbraw/zinc/17/85/62/181178562.db2.gz JIWZWBIREBPIAB-UHFFFAOYSA-N 0 0 214.253 2.003 50 30 BEEARN N/C(=N/O)[C@H]1CCCc2c3ccccc3[nH]c21 ZINC000012360259 181179979 /nfs/dbraw/zinc/17/99/79/181179979.db2.gz QNJBUGJLMUDEEU-JTQLQIEISA-N 0 0 229.283 2.334 50 30 BEEARN N/C(=N\O)c1ccc(-c2ccc(O)cc2)cc1 ZINC000015446623 181181677 /nfs/dbraw/zinc/18/16/77/181181677.db2.gz JKIMHGBCEPLGQE-UHFFFAOYSA-N 0 0 228.251 2.154 50 30 BEEARN N/C(=N\O)c1ccc(Oc2cccc(N)c2)cc1 ZINC000006045194 181181775 /nfs/dbraw/zinc/18/17/75/181181775.db2.gz TVOAVSDBOCERBH-UHFFFAOYSA-N 0 0 243.266 2.156 50 30 BEEARN NC(=S)N=NCc1ccc2ccccc2c1 ZINC000008687026 181183490 /nfs/dbraw/zinc/18/34/90/181183490.db2.gz YGAUDXIKISOSGC-RIYZIHGNSA-N 0 0 229.308 2.418 50 30 aggregator BEEARN N/C(CSc1nc2ccccc2s1)=N\O ZINC000004462144 181183652 /nfs/dbraw/zinc/18/36/52/181183652.db2.gz TUFTUVARWUGGOA-UHFFFAOYSA-N 0 0 239.325 2.135 50 30 BEEARN N/N=C1\CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000000273592 181185641 /nfs/dbraw/zinc/18/56/41/181185641.db2.gz GUMYYOVDQAYOJW-RVDMUPIBSA-N 0 0 244.254 2.075 50 30 BEEARN C=CCOC(=O)c1cc(=O)c2ccccc2o1 ZINC000008716855 355728813 /nfs/dbraw/zinc/72/88/13/355728813.db2.gz OQHNKLNDEASRCB-UHFFFAOYSA-N 0 0 230.219 2.136 50 30 BEEARN C=CCOc1ccccc1CNC(=O)NC(C)C ZINC000071897548 191839012 /nfs/dbraw/zinc/83/90/12/191839012.db2.gz JRQWWJJARVAREB-UHFFFAOYSA-N 0 0 248.326 2.459 50 30 BEEARN C=C(C)CNC(=S)Nc1cc(C)ccn1 ZINC000001512990 355906943 /nfs/dbraw/zinc/90/69/43/355906943.db2.gz ILRJKNXXUQMXQV-UHFFFAOYSA-N 0 0 221.329 2.253 50 30 BEEARN C=CCOc1ccc(N(C)C(C)=O)cc1 ZINC000095437191 191911150 /nfs/dbraw/zinc/91/11/50/191911150.db2.gz BYYFDEIWYCHNFF-UHFFFAOYSA-N 0 0 205.257 2.234 50 30 BEEARN C=CCn1c(N)c(C(=O)OCC)sc1=S ZINC000000075274 355890967 /nfs/dbraw/zinc/89/09/67/355890967.db2.gz FVAURYNWNASSIF-UHFFFAOYSA-N 0 0 244.341 2.224 50 30 BEEARN C=C1CCCN(C(=O)c2ccncc2F)C1 ZINC000618254241 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CCOC(=O)[C@](C)(C#N)Cc1ccccc1 ZINC000057498260 170283060 /nfs/dbraw/zinc/28/30/60/170283060.db2.gz REKQIBZXKNXEAX-ZDUSSCGKSA-N 0 0 217.268 2.322 50 30 BEEARN CCOC(=O)c1cc(C#N)c(Cl)nc1C ZINC000002556150 170290774 /nfs/dbraw/zinc/29/07/74/170290774.db2.gz QXZBVLFURRXJLB-UHFFFAOYSA-N 0 0 224.647 2.092 50 30 BEEARN CCOC(=O)c1cc(C)[nH]c(=S)c1C#N ZINC000000128935 170291221 /nfs/dbraw/zinc/29/12/21/170291221.db2.gz WBMMFDGNOQLZNF-UHFFFAOYSA-N 0 0 222.269 2.101 50 30 BEEARN CCOC(=O)c1ccc(C#N)c(SCC)n1 ZINC000058558487 170295352 /nfs/dbraw/zinc/29/53/52/170295352.db2.gz UKJOIRXPEHFTFJ-UHFFFAOYSA-N 0 0 236.296 2.242 50 30 BEEARN CCOc1ccc(C(=O)/C=C/N(C)C)cc1 ZINC000045918661 170536212 /nfs/dbraw/zinc/53/62/12/170536212.db2.gz CRMJUFYPWLQANL-MDZDMXLPSA-N 0 0 219.284 2.343 50 30 BEEARN CC[C@@H]1CN(C[C@H](C#N)CCC#N)CCS1 ZINC000078947890 171085856 /nfs/dbraw/zinc/08/58/56/171085856.db2.gz ACMPWWIZUVBOCS-NWDGAFQWSA-N 0 0 237.372 2.257 50 30 BEEARN CC[C@@](C)(C#N)NC(=O)c1cccc(F)c1 ZINC000040358358 171163866 /nfs/dbraw/zinc/16/38/66/171163866.db2.gz MGDVIODTCVGMOK-LBPRGKRZSA-N 0 0 220.247 2.248 50 30 BEEARN CC[C@@]1(C(=O)OC)O[C@@H]1c1ccc(OC)cc1 ZINC000000507829 171197850 /nfs/dbraw/zinc/19/78/50/171197850.db2.gz AFUHHWYCHGSWLV-DGCLKSJQSA-N 0 0 236.267 2.088 50 30 BEEARN CC[C@H](C)[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000011974813 171367611 /nfs/dbraw/zinc/36/76/11/171367611.db2.gz YJAAJMSZVZJPOQ-DTWKUNHWSA-N 0 0 215.293 2.125 50 30 BEEARN CCc1ccc([C@@H](C)NC(=O)CC#N)cc1 ZINC000000355399 171829436 /nfs/dbraw/zinc/82/94/36/171829436.db2.gz RRGIPXOTKKBHCS-SNVBAGLBSA-N 0 0 216.284 2.340 50 30 BEEARN CCc1n[nH]c2c1/C(=N\O)CC(C)(C)C2 ZINC000100319810 171938103 /nfs/dbraw/zinc/93/81/03/171938103.db2.gz KAFSCBQLGNQSIH-ZROIWOOFSA-N 0 0 207.277 2.123 50 30 BEEARN CCc1nc(N)c(C#N)c(-c2cccn2C)c1C ZINC000019932298 171996226 /nfs/dbraw/zinc/99/62/26/171996226.db2.gz MJGKITIFCHNMOT-UHFFFAOYSA-N 0 0 240.310 2.412 50 30 BEEARN CCc1nc2cc(C#N)c(C#N)cc2nc1C ZINC000013844198 172010500 /nfs/dbraw/zinc/01/05/00/172010500.db2.gz DZDWBYGACGODRY-UHFFFAOYSA-N 0 0 222.251 2.244 50 30 BEEARN CCc1nnc(NC(C)C)c(C#N)c1CC ZINC000087614339 172059028 /nfs/dbraw/zinc/05/90/28/172059028.db2.gz VGMCWTQVZAENTD-UHFFFAOYSA-N 0 0 218.304 2.293 50 30 BEEARN CCn1c(SCC#N)nc2ccccc2c1=O ZINC000004784814 172146988 /nfs/dbraw/zinc/14/69/88/172146988.db2.gz BAFJPSPIXWJWHH-UHFFFAOYSA-N 0 0 245.307 2.032 50 30 BEEARN CCn1cc(NC(=O)c2ccc(C#N)cc2)cn1 ZINC000035238297 172183936 /nfs/dbraw/zinc/18/39/36/172183936.db2.gz FXUORPCINXFRCL-UHFFFAOYSA-N 0 0 240.266 2.027 50 30 BEEARN CCn1ncc(/C=C\C(=O)c2ccc[nH]2)c1C ZINC000032255508 172251197 /nfs/dbraw/zinc/25/11/97/172251197.db2.gz ZWLFUAFNVDWJOZ-SREVYHEPSA-N 0 0 229.283 2.436 50 30 BEEARN CN(C)/C=N/C(=S)Nc1ccccc1F ZINC000003028752 172352262 /nfs/dbraw/zinc/35/22/62/172352262.db2.gz IHHJYCXAPFPWCW-KPKJPENVSA-N 0 0 225.292 2.112 50 30 BEEARN CN(CC#N)Cc1ccc(Br)cc1 ZINC000044296905 172601399 /nfs/dbraw/zinc/60/13/99/172601399.db2.gz 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COc1cc(OC)c(CS)c(OC)c1 ZINC000039075859 175007064 /nfs/dbraw/zinc/00/70/64/175007064.db2.gz WBBBQLNBASXWLG-UHFFFAOYSA-N 0 0 214.286 2.142 50 30 BEEARN COc1cc([C@H](C#N)N2CCCCC2)ccc1O ZINC000049949249 175014916 /nfs/dbraw/zinc/01/49/16/175014916.db2.gz LRYNJESMABQHGG-LBPRGKRZSA-N 0 0 246.310 2.451 50 30 BEEARN COc1cc2c(cc1OC)C(C#N)=NC(C)(C)C2 ZINC000004126177 175024208 /nfs/dbraw/zinc/02/42/08/175024208.db2.gz HKIKHCWIOYZUTN-UHFFFAOYSA-N 0 0 244.294 2.351 50 30 BEEARN COc1ccc(/C=C/C(=O)[C@@]2(C)CO2)cc1OC ZINC000000518618 175047613 /nfs/dbraw/zinc/04/76/13/175047613.db2.gz BVWFKZUUAAEAPP-HZRUHFOJSA-N 0 0 248.278 2.075 50 30 biogenic BEEARN COc1ccc(/C=C2\C(=O)C3CCN2CC3)cc1 ZINC000032561119 175048332 /nfs/dbraw/zinc/04/83/32/175048332.db2.gz DGCCLZXEXPYXMT-GXDHUFHOSA-N 0 0 243.306 2.331 50 30 biogenic BEEARN COc1ccc(/C=C2\C(=O)ON=C2C)c(OC)c1 ZINC000023279551 175048491 /nfs/dbraw/zinc/04/84/91/175048491.db2.gz AIQNCOCCZDMSFL-WDZFZDKYSA-N 0 0 247.250 2.020 50 30 BEEARN COc1ccc(C2(C#N)CCOCC2)cc1 ZINC000000616519 175083659 /nfs/dbraw/zinc/08/36/59/175083659.db2.gz AEDAKKUAAMXNOA-UHFFFAOYSA-N 0 0 217.268 2.267 50 30 BEEARN COc1ccc(NN=C(Cl)C(C)=O)cc1 ZINC000100408027 175138422 /nfs/dbraw/zinc/13/84/22/175138422.db2.gz KOWHSCBROLKANJ-JLHYYAGUSA-N 0 0 226.663 2.248 50 30 BEEARN COc1ccc(OC)c(NC2=NCCS2)c1 ZINC000018179951 175164561 /nfs/dbraw/zinc/16/45/61/175164561.db2.gz QPWQUTVAEWYAGY-UHFFFAOYSA-N 0 0 238.312 2.028 50 30 BEEARN COc1ccc2[nH]cc(C(=O)CC#N)c2c1 ZINC000003883445 175201837 /nfs/dbraw/zinc/20/18/37/175201837.db2.gz RLSUMXJQBPJXFH-UHFFFAOYSA-N 0 0 214.224 2.273 50 30 in-vitro BEEARN COc1ccc2c(c1)C=C(C(C)=O)CO2 ZINC000002001810 175207387 /nfs/dbraw/zinc/20/73/87/175207387.db2.gz BEOYIJRGYVVEHY-UHFFFAOYSA-N 0 0 204.225 2.060 50 30 BEEARN COc1cccc(-c2cc(C#N)c(N)o2)c1 ZINC000004686938 175233641 /nfs/dbraw/zinc/23/36/41/175233641.db2.gz VUTCIURRXBCLKS-UHFFFAOYSA-N 0 0 214.224 2.409 50 30 BEEARN COc1cccc(/C=C\C(=O)c2cnn(C)c2)c1 ZINC000096311119 175240727 /nfs/dbraw/zinc/24/07/27/175240727.db2.gz CWODETIYXPNCDP-SREVYHEPSA-N 0 0 242.278 2.325 50 30 BEEARN COc1cccc(/C=N/O)c1OC(C)C ZINC000057324166 175241745 /nfs/dbraw/zinc/24/17/45/175241745.db2.gz OVTRUHRHYKQIHY-KPKJPENVSA-N 0 0 209.245 2.291 50 30 BEEARN COc1cccc(C(=O)O[C@@H](C)C(C)(C)C#N)n1 ZINC000096483892 175246426 /nfs/dbraw/zinc/24/64/26/175246426.db2.gz RDURGDIUFVRFKA-VIFPVBQESA-N 0 0 248.282 2.185 50 30 BEEARN COc1cccc(N(CCC#N)CCC#N)c1 ZINC000003053562 175275531 /nfs/dbraw/zinc/27/55/31/175275531.db2.gz MKNCWYPMMGPLLE-UHFFFAOYSA-N 0 0 229.283 2.329 50 30 BEEARN COc1ccccc1-c1cc(C#N)on1 ZINC000000376556 175308403 /nfs/dbraw/zinc/30/84/03/175308403.db2.gz UOOUGRIYOWYDDH-UHFFFAOYSA-N 0 0 200.197 2.222 50 30 BEEARN COc1ccccc1/C=C/C(=O)[C@]1(C)O[C@H]1C ZINC000000487660 175314501 /nfs/dbraw/zinc/31/45/01/175314501.db2.gz JSQBVXWGFJZDAY-RYBJYLDISA-N 0 0 232.279 2.455 50 30 biogenic BEEARN CSc1nc(C)c(C(C)=O)cc1C#N ZINC000000180393 175586911 /nfs/dbraw/zinc/58/69/11/175586911.db2.gz KIMNZROETLLYGU-UHFFFAOYSA-N 0 0 206.270 2.186 50 30 BEEARN C[C@@H](C#N)NC(=O)c1c(F)cccc1Cl ZINC000040350177 175597995 /nfs/dbraw/zinc/59/79/95/175597995.db2.gz QWWHTIYJGWOCOT-LURJTMIESA-N 0 0 226.638 2.121 50 30 BEEARN C[C@@H](Oc1ccccc1)C(=O)/C=C/N(C)C ZINC000003016452 176005596 /nfs/dbraw/zinc/00/55/96/176005596.db2.gz LBVHCCRCTWKYHH-PBQZMEPESA-N 0 0 219.284 2.098 50 30 BEEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@H]1C#N ZINC000000497105 176047813 /nfs/dbraw/zinc/04/78/13/176047813.db2.gz QFQJDPSEYXZOSD-YUMQZZPRSA-N 0 0 248.351 2.336 50 30 BEEARN C[C@@H]1CN([C@@H](C#N)c2ccc(F)cc2)CCO1 ZINC000041097119 176314010 /nfs/dbraw/zinc/31/40/10/176314010.db2.gz SWVKWQQXMYMFBB-MFKMUULPSA-N 0 0 234.274 2.111 50 30 BEEARN C[C@@H]1CN([C@H](C#N)c2ccccc2F)CCO1 ZINC000106540614 176316668 /nfs/dbraw/zinc/31/66/68/176316668.db2.gz LYJRBWDFMGIOQE-ZWNOBZJWSA-N 0 0 234.274 2.111 50 30 BEEARN C[C@@H]1CO[C@H](c2ccccc2)[C@@H](C)N1CC#N ZINC000229635203 176348474 /nfs/dbraw/zinc/34/84/74/176348474.db2.gz SGQYFVKURGTQIG-BZPMIXESSA-N 0 0 230.311 2.360 50 30 BEEARN C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000014908495 176387187 /nfs/dbraw/zinc/38/71/87/176387187.db2.gz QTBPTCBJFMNTKA-KCJUWKMLSA-N 0 0 200.241 2.153 50 30 BEEARN C[C@H](C#N)OC(=O)c1ccc2ncsc2c1 ZINC000003479196 176555563 /nfs/dbraw/zinc/55/55/63/176555563.db2.gz KNAZMGDVTBBCSG-SSDOTTSWSA-N 0 0 232.264 2.365 50 30 BEEARN C[C@H](C#N)OC(=O)c1cc(Cl)ccc1O ZINC000007505971 176555738 /nfs/dbraw/zinc/55/57/38/176555738.db2.gz HEYCJTPFIYNOBV-ZCFIWIBFSA-N 0 0 225.631 2.114 50 30 BEEARN C[C@H](CC#N)N[C@H]1CCOc2ccccc21 ZINC000051986791 176597526 /nfs/dbraw/zinc/59/75/26/176597526.db2.gz KRJGVEXGALAECP-PWSUYJOCSA-N 0 0 216.284 2.402 50 30 BEEARN C[C@H](Sc1ccccc1C#N)C(=O)N(C)C ZINC000098013243 177029032 /nfs/dbraw/zinc/02/90/32/177029032.db2.gz HYNKJSAMZZLAAM-VIFPVBQESA-N 0 0 234.324 2.127 50 30 BEEARN C[C@H]1CCCC[C@@H]1Nc1nccc(C#N)n1 ZINC000231896048 177083231 /nfs/dbraw/zinc/08/32/31/177083231.db2.gz GHAUMRQROIMNFE-ONGXEEELSA-N 0 0 216.288 2.339 50 30 BEEARN C[C@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000013018229 177095500 /nfs/dbraw/zinc/09/55/00/177095500.db2.gz WBRWYHORHWLSBI-NSHDSACASA-N 0 0 228.295 2.430 50 30 BEEARN C[C@H]1CN(Cc2ccccc2C#N)C[C@H](C)O1 ZINC000019508223 177266097 /nfs/dbraw/zinc/26/60/97/177266097.db2.gz BKGQCXMOQZPNQY-RYUDHWBXSA-N 0 0 230.311 2.167 50 30 BEEARN C[C@H]1C[C@@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000014908496 177340835 /nfs/dbraw/zinc/34/08/35/177340835.db2.gz QTBPTCBJFMNTKA-KWQFWETISA-N 0 0 200.241 2.153 50 30 BEEARN C[C@]1(C#N)CCC(=O)N1Cc1ccccc1 ZINC000071773656 177452390 /nfs/dbraw/zinc/45/23/90/177452390.db2.gz BFAAFNNJCNAZHM-CYBMUJFWSA-N 0 0 214.268 2.091 50 30 BEEARN Cc1c(/C=N/O)c2cc([N+](=O)[O-])ccc2n1C ZINC000000294180 177554934 /nfs/dbraw/zinc/55/49/34/177554934.db2.gz PIDLWOXIAYMDKE-WUXMJOGZSA-N 0 0 233.227 2.203 50 30 BEEARN CN(CC#N)C(=O)CCc1ccc(Cl)s1 ZINC000069530266 487787376 /nfs/dbraw/zinc/78/73/76/487787376.db2.gz CUHZHANOYMZQNL-UHFFFAOYSA-N 0 0 242.731 2.316 50 30 BEEARN C#CCCCOC(=O)c1ccc2c(c1)CCO2 ZINC000083812489 487937462 /nfs/dbraw/zinc/93/74/62/487937462.db2.gz MKVHMQMOQMILEA-UHFFFAOYSA-N 0 0 230.263 2.192 50 30 BEEARN C#CCNC(=O)c1cc2ccc(Cl)cc2[nH]1 ZINC000047428273 322826421 /nfs/dbraw/zinc/82/64/21/322826421.db2.gz HXIONVQEIQJOOB-UHFFFAOYSA-N 0 0 232.670 2.184 50 30 BEEARN C#CCCCOC(=O)c1ccncc1CC ZINC000095467984 323180332 /nfs/dbraw/zinc/18/03/32/323180332.db2.gz UYVQQJJSBDURCB-UHFFFAOYSA-N 0 0 217.268 2.214 50 30 BEEARN C[C@]1(COC(=O)c2cccc(C#N)c2)CCCO1 ZINC000084673437 488079222 /nfs/dbraw/zinc/07/92/22/488079222.db2.gz KVWDETYYYIEPBG-CQSZACIVSA-N 0 0 245.278 2.284 50 30 BEEARN CN(C)C(=S)NN=C1CCCCCC1 ZINC000670422483 487473907 /nfs/dbraw/zinc/47/39/07/487473907.db2.gz FCJGSPZDGPXFPO-UHFFFAOYSA-N 0 0 213.350 2.133 50 30 BEEARN CCc1nccc(CN2CCC(C)(C#N)CC2)n1 ZINC000670462922 487516023 /nfs/dbraw/zinc/51/60/23/487516023.db2.gz QKSGHTFTHLSDSF-UHFFFAOYSA-N 0 0 244.342 2.165 50 30 BEEARN C=CCOC(=O)Cc1ccc(F)cc1F ZINC000023115453 582688659 /nfs/dbraw/zinc/68/86/59/582688659.db2.gz PMAGFVRLBUBXLT-UHFFFAOYSA-N 0 0 212.195 2.237 50 30 BEEARN C=CC(=O)N[C@H]1CCc2cnn(C(C)C)c2C1 ZINC000328599970 518655491 /nfs/dbraw/zinc/65/54/91/518655491.db2.gz VALNTTUQYGFELM-NSHDSACASA-N 0 0 233.315 2.464 50 30 BEEARN C=CCNS(=O)(=O)c1cc(C)c(C)cc1C ZINC000011566137 518956027 /nfs/dbraw/zinc/95/60/27/518956027.db2.gz ZMPNOLMRKSSISP-UHFFFAOYSA-N 0 0 239.340 2.076 50 30 BEEARN CC#CCNC(=O)NC[C@H](C)c1cccs1 ZINC000095447264 519343419 /nfs/dbraw/zinc/34/34/19/519343419.db2.gz RMDIQIXVDPTABJ-JTQLQIEISA-N 0 0 236.340 2.174 50 30 BEEARN CCN(C[C@@H](C)C#N)C(=O)COc1ccccc1 ZINC000042254832 521186851 /nfs/dbraw/zinc/18/68/51/521186851.db2.gz COGLLGDLSBAICO-LBPRGKRZSA-N 0 0 246.310 2.074 50 30 BEEARN CC[C@H](CC#N)NC(=O)c1cccn1C(C)C ZINC000183911646 522087027 /nfs/dbraw/zinc/08/70/27/522087027.db2.gz VPESHKGVGXHHIP-LLVKDONJSA-N 0 0 233.315 2.491 50 30 BEEARN C[C@H]1CN([C@H](C#N)c2cccc(F)c2)CCO1 ZINC000238881938 524662715 /nfs/dbraw/zinc/66/27/15/524662715.db2.gz BNOBFCYHCQYVAN-GXFFZTMASA-N 0 0 234.274 2.111 50 30 BEEARN Cc1ccc(F)c(NC(=O)CSCC#N)c1 ZINC000040088063 524818045 /nfs/dbraw/zinc/81/80/45/524818045.db2.gz RBOXCEJMVIMJJX-UHFFFAOYSA-N 0 0 238.287 2.329 50 30 BEEARN Cc1cc([N+](=O)[O-])cc(C)c1OCC#N ZINC000261494521 525557494 /nfs/dbraw/zinc/55/74/94/525557494.db2.gz ZSMKHIHBQYPFLI-UHFFFAOYSA-N 0 0 206.201 2.114 50 30 BEEARN N#CCSCc1nc2ccccc2[nH]1 ZINC000334163108 526477290 /nfs/dbraw/zinc/47/72/90/526477290.db2.gz LSCSZDQBZMQPLW-UHFFFAOYSA-N 0 0 203.270 2.320 50 30 BEEARN Cc1oc(-c2ccc(F)cc2)cc1/C(N)=N/O ZINC000255187635 526732736 /nfs/dbraw/zinc/73/27/36/526732736.db2.gz FTOAAGZNYRCTNK-UHFFFAOYSA-N 0 0 234.230 2.489 50 30 BEEARN O=C1Nc2ccccc2C1=NNc1ccccc1 ZINC000090459256 527091052 /nfs/dbraw/zinc/09/10/52/527091052.db2.gz DNZXYCPESQFVJP-UHFFFAOYSA-N 0 0 237.262 2.455 50 30 BEEARN CC(C)(C#N)N1CCN(c2ccc(F)cc2)CC1 ZINC000019935148 534999101 /nfs/dbraw/zinc/99/91/01/534999101.db2.gz ZBTXYGIHYVXBBR-UHFFFAOYSA-N 0 0 247.317 2.250 50 30 BEEARN N#CCC(=O)N(CC(F)F)c1ccccc1 ZINC000888093757 583180280 /nfs/dbraw/zinc/18/02/80/583180280.db2.gz KQILBLUNGNAFJG-UHFFFAOYSA-N 0 0 224.210 2.198 50 30 BEEARN C/C(=C/Cl)CS(=O)(=O)CCC(C)(C)C#N ZINC000798200262 586140402 /nfs/dbraw/zinc/14/04/02/586140402.db2.gz POPIQVAGBOKKFK-TWGQIWQCSA-N 0 0 249.763 2.484 50 30 BEEARN C=CCOC[C@@H](O)CSCCCC ZINC000023114863 632040773 /nfs/dbraw/zinc/04/07/73/632040773.db2.gz XRFITIHUFXLJRP-SNVBAGLBSA-N 0 0 204.335 2.083 50 30 BEEARN Cc1ccc(NC2=CC(=O)C=CC2=O)c(C)c1 ZINC000106867375 635356785 /nfs/dbraw/zinc/35/67/85/635356785.db2.gz VHLAZFFYAJDNQZ-UHFFFAOYSA-N 0 0 227.263 2.307 50 30 BEEARN C=C1CC(C)(c2nc(C(C)(C)NC(C)=O)no2)C1 ZINC000888096759 635371435 /nfs/dbraw/zinc/37/14/35/635371435.db2.gz PSELZVSJDPFNLR-UHFFFAOYSA-N 0 0 249.314 2.049 50 30 BEEARN Cn1cc(C#Cc2ccc3ncccc3c2)cn1 ZINC000888096465 635371615 /nfs/dbraw/zinc/37/16/15/635371615.db2.gz WEUJCFJDTFBZBL-UHFFFAOYSA-N 0 0 233.274 2.368 50 30 BEEARN COc1cc(N=CN(C)C)c(C)cc1[N+](=O)[O-] ZINC000254795217 635725843 /nfs/dbraw/zinc/72/58/43/635725843.db2.gz OYMFPVBNKKEEAA-UHFFFAOYSA-N 0 0 237.259 2.133 50 30 BEEARN O=[N+]([O-])c1ccc(C=NN2CCCCC2)cc1 ZINC000254835800 642743731 /nfs/dbraw/zinc/74/37/31/642743731.db2.gz QPQGLLKEELQLMD-UHFFFAOYSA-N 0 0 233.271 2.415 50 30 BEEARN CC[C@@]1(C)NC(=O)N(N=C[C@H]2CC=CCC2)C1=O ZINC000254804469 642744129 /nfs/dbraw/zinc/74/41/29/642744129.db2.gz SGYQOLMPZPLFFC-GXFFZTMASA-N 0 0 249.314 2.049 50 30 BEEARN CC(=NNc1nc(C)cc(=O)[nH]1)c1cccs1 ZINC000254792804 642744154 /nfs/dbraw/zinc/74/41/54/642744154.db2.gz HPQNLHILPBWMGB-UHFFFAOYSA-N 0 0 248.311 2.388 50 30 BEEARN CCON=C1CC(C)(C)Cc2n[nH]c(C)c21 ZINC000016134144 642963097 /nfs/dbraw/zinc/96/30/97/642963097.db2.gz UFNZFZWYLBUWMM-GDNBJRDFSA-N 0 0 221.304 2.431 50 30 BEEARN O=[N+]([O-])c1ccc(NN=Cc2ccc[nH]2)cc1 ZINC000004957617 643114947 /nfs/dbraw/zinc/11/49/47/643114947.db2.gz HSQZGRXVYRTOEB-MDWZMJQESA-N 0 0 230.227 2.369 50 30 BEEARN CN(C)/C=C/C=C1C(=O)c2ccccc2C1=O ZINC000055501621 643740702 /nfs/dbraw/zinc/74/07/02/643740702.db2.gz PKPRRHKQYKYOFR-WEVVVXLNSA-N 0 0 227.263 2.067 50 30 BEEARN C=CCOc1cc2c(nn1)CC[C@@H](C)C2 ZINC000585654862 973925338 /nfs/dbraw/zinc/92/53/38/973925338.db2.gz NIDBQVKSYJZTKI-SECBINFHSA-N 0 0 204.273 2.166 50 30 BEEARN O/N=C1\CCN(Cc2ccccc2)CC1(F)F ZINC000201401830 970200460 /nfs/dbraw/zinc/20/04/60/970200460.db2.gz MVPMYXQIUZRYTH-RVDMUPIBSA-N 0 0 240.253 2.358 50 30 BEEARN C=CCON(CC)C(=O)OC(C)(C)C ZINC001529596320 990357215 /nfs/dbraw/zinc/35/72/15/990357215.db2.gz IJWJLAANOYSONK-UHFFFAOYSA-N 0 0 201.266 2.361 50 30 BEEARN Cc1cc(C)n(-c2cccc(F)c2)c(=O)c1C#N ZINC000000054281 177920266 /nfs/dbraw/zinc/92/02/66/177920266.db2.gz BWVQVIOGVAGXAI-UHFFFAOYSA-N 0 0 242.253 2.465 50 30 BEEARN Cc1ccccc1[C@H](C#N)N1CCO[C@@H](C)C1 ZINC000170594285 136215857 /nfs/dbraw/zinc/21/58/57/136215857.db2.gz PGCUBZZIYFGVCR-JSGCOSHPSA-N 0 0 230.311 2.280 50 30 BEEARN Cc1cc(COC(=O)c2ccc(C#N)cc2)no1 ZINC000007755657 178047782 /nfs/dbraw/zinc/04/77/82/178047782.db2.gz BSFJVZFBQDSYCW-UHFFFAOYSA-N 0 0 242.234 2.212 50 30 BEEARN CC(C)C(=O)[C@H](C#N)c1ccccc1[N+](=O)[O-] ZINC000536954426 398197973 /nfs/dbraw/zinc/19/79/73/398197973.db2.gz UKTNMUVREWHSPE-SNVBAGLBSA-N 0 0 232.239 2.427 50 30 BEEARN N#Cc1ccc(COC(=O)c2ccc[nH]2)cc1 ZINC000006550954 398201649 /nfs/dbraw/zinc/20/16/49/398201649.db2.gz PNFJHZOPSTVGIL-UHFFFAOYSA-N 0 0 226.235 2.243 50 30 BEEARN CC[C@]1(c2ccccc2F)O[C@@H]1C(=O)OC ZINC000168209398 538944793 /nfs/dbraw/zinc/94/47/93/538944793.db2.gz HDFIRINCEXGTNX-ZYHUDNBSSA-N 0 0 224.231 2.003 50 30 BEEARN Cc1nn(-c2ccc(C)cc2C)c(N)c1C#N ZINC000038537037 178348882 /nfs/dbraw/zinc/34/88/82/178348882.db2.gz QVKVGGICIOTHOU-UHFFFAOYSA-N 0 0 226.283 2.251 50 30 BEEARN Cc1ccc(/N=C2/SCC(=O)N2C)cc1C ZINC000004679626 178360363 /nfs/dbraw/zinc/36/03/63/178360363.db2.gz DBQPSWMKZRKEST-OUKQBFOZSA-N 0 0 234.324 2.496 50 30 BEEARN Cc1ccc(C(=O)N(C)[C@@H](C)C#N)cc1C ZINC000044411406 178380337 /nfs/dbraw/zinc/38/03/37/178380337.db2.gz RHXPHQVKRGSEOW-NSHDSACASA-N 0 0 216.284 2.288 50 30 BEEARN COC(OC)c1ccc2c(N)c(C#N)sc2n1 ZINC000000123558 342675770 /nfs/dbraw/zinc/67/57/70/342675770.db2.gz PTBIRADIZVRCOZ-UHFFFAOYSA-N 0 0 249.295 2.042 50 30 BEEARN C/C(=N\O)C(C)(C)Nc1ccc2c(c1)OCO2 ZINC000000158434 342678069 /nfs/dbraw/zinc/67/80/69/342678069.db2.gz GVERIMLSGZAIMW-RIYZIHGNSA-N 0 0 236.271 2.456 50 30 BEEARN Cc1c(/C=N/NC(N)=S)sc2ccccc12 ZINC000000172439 342679202 /nfs/dbraw/zinc/67/92/02/342679202.db2.gz JOHDHHYKSMBFMG-AWNIVKPZSA-N 0 0 249.364 2.377 50 30 BEEARN CSc1ccc(/C=N/n2c(C)nnc2C)cc1 ZINC000000228418 342680731 /nfs/dbraw/zinc/68/07/31/342680731.db2.gz UXBGDDAQUJBQIK-MDWZMJQESA-N 0 0 246.339 2.499 50 30 BEEARN Cc1ccc([C@H](C)NC(=O)CC#N)cc1C ZINC000000355394 342684618 /nfs/dbraw/zinc/68/46/18/342684618.db2.gz LXNVONRWILNRJK-NSHDSACASA-N 0 0 216.284 2.394 50 30 BEEARN CC1(C)CN(c2ccc(CC#N)cc2)C1=O ZINC000001403407 342700153 /nfs/dbraw/zinc/70/01/53/342700153.db2.gz NVFVZZNHSHUZLC-UHFFFAOYSA-N 0 0 214.268 2.125 50 30 BEEARN COC(=O)[C@@H](C)[C@H](c1ccccc1)C(C#N)C#N ZINC000002025498 342714615 /nfs/dbraw/zinc/71/46/15/342714615.db2.gz NMBCLOZIJOOOOB-GXFFZTMASA-N 0 0 242.278 2.243 50 30 BEEARN Cc1cc(C)nc(NC(=N)Nc2ccccc2)n1 ZINC000004133670 342743083 /nfs/dbraw/zinc/74/30/83/342743083.db2.gz VPUNGERWGVXPEK-UHFFFAOYSA-N 0 0 241.298 2.152 50 30 BEEARN O=[N+]([O-])c1ccccc1N=NCc1ccc[nH]1 ZINC000004576143 342749314 /nfs/dbraw/zinc/74/93/14/342749314.db2.gz BRVZORSDYBLFIJ-MDWZMJQESA-N 0 0 230.227 2.369 50 30 BEEARN COc1cc(C#N)cc(Cl)c1OC(C)=O ZINC000002619063 342726217 /nfs/dbraw/zinc/72/62/17/342726217.db2.gz HROKRSOMNQYVBO-UHFFFAOYSA-N 0 0 225.631 2.146 50 30 BEEARN CCCC[C@H](CC)C(=O)N(CC#N)CC#N ZINC000002772305 342726988 /nfs/dbraw/zinc/72/69/88/342726988.db2.gz RELMJNFMRHASIV-NSHDSACASA-N 0 0 221.304 2.079 50 30 BEEARN C#CCOc1ccc2c3c(c(=O)oc2c1)CCC3 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0 0 217.253 2.067 50 30 BEEARN C[C@@H](CC=O)NC(=O)c1ccc(Cl)cc1 ZINC000071786949 350135575 /nfs/dbraw/zinc/13/55/75/350135575.db2.gz CIURLBZXVDEBCC-QMMMGPOBSA-N 0 0 225.675 2.047 50 30 BEEARN Cc1nc2cccc(C)n2c1N[C@H](C)C#N ZINC000035616256 180100411 /nfs/dbraw/zinc/10/04/11/180100411.db2.gz ZFHLTBWFKHRCIP-MRVPVSSYSA-N 0 0 214.272 2.275 50 30 BEEARN CN=Cc1cc2cc(C)ccc2[nH]c1=O ZINC000096101549 191054715 /nfs/dbraw/zinc/05/47/15/191054715.db2.gz YBTMVLYMBQPPGW-NTUHNPAUSA-N 0 0 200.241 2.298 50 30 BEEARN CC(C)=Nc1ccccc1[C@H]1COC(=O)C1=N ZINC000101400193 191064099 /nfs/dbraw/zinc/06/40/99/191064099.db2.gz ORWIWDXDSPWMIL-SNVBAGLBSA-N 0 0 230.267 2.459 50 30 BEEARN Cc1ncsc1CN(CCC#N)CCC#N ZINC000152825773 180316845 /nfs/dbraw/zinc/31/68/45/180316845.db2.gz UBODINNGWBTOCI-UHFFFAOYSA-N 0 0 234.328 2.081 50 30 BEEARN Cc1nn(CCC(C)(C)C)c(N)c1C#N ZINC000170087052 180388012 /nfs/dbraw/zinc/38/80/12/180388012.db2.gz QHWTWSBQIQVNFE-UHFFFAOYSA-N 0 0 206.293 2.082 50 30 BEEARN C=C[C@@H](C)NC(=O)N1CCSCC[C@H]1C ZINC000170611379 323369221 /nfs/dbraw/zinc/36/92/21/323369221.db2.gz FWOFKCQUOFEAEU-NXEZZACHSA-N 0 0 228.361 2.098 50 30 BEEARN C=CCSc1nc(O)c([C@H](C)CC)c(=O)[nH]1 ZINC000005072920 191120659 /nfs/dbraw/zinc/12/06/59/191120659.db2.gz GXDKBCOVHQCZAF-SSDOTTSWSA-N 0 0 240.328 2.267 50 30 BEEARN CS/C(=N/C#N)NCCSC(C)(C)C ZINC000004693397 191121159 /nfs/dbraw/zinc/12/11/59/191121159.db2.gz QTFSNAJDDGKDOE-UHFFFAOYSA-N 0 0 231.390 2.308 50 30 BEEARN Cc1c2c(nc(SCC#N)c1C#N)CCC2 ZINC000012537472 351997962 /nfs/dbraw/zinc/99/79/62/351997962.db2.gz RGJXTGZSXLLFRO-UHFFFAOYSA-N 0 0 229.308 2.366 50 30 BEEARN CC(=O)c1cc(C#N)c(N2CCCC2)nc1C ZINC000020218932 187591222 /nfs/dbraw/zinc/59/12/22/187591222.db2.gz AJSPMRMCRGNSHE-UHFFFAOYSA-N 0 0 229.283 2.065 50 30 BEEARN C=C(C(=O)OC)[C@H](O)c1ccc(Cl)cc1 ZINC000019835996 187593398 /nfs/dbraw/zinc/59/33/98/187593398.db2.gz GBKHNNKNMGBHSY-JTQLQIEISA-N 0 0 226.659 2.103 50 30 BEEARN CC(C)(C)C(=O)C#C/C=C1\OCOC1(C)C ZINC000000984392 187639079 /nfs/dbraw/zinc/63/90/79/187639079.db2.gz QFXLXRARZXFNQJ-FLIBITNWSA-N 0 0 222.284 2.272 50 30 BEEARN N#Cc1ccccc1C(=O)Nc1ccccc1N ZINC000000972951 187639272 /nfs/dbraw/zinc/63/92/72/187639272.db2.gz ATOAIFNFKHJDII-UHFFFAOYSA-N 0 0 237.262 2.393 50 30 BEEARN CC#CCOc1ccc(OC)c(OC)c1 ZINC000097144613 187710951 /nfs/dbraw/zinc/71/09/51/187710951.db2.gz LYVZIARJWLMUFS-UHFFFAOYSA-N 0 0 206.241 2.106 50 30 BEEARN Cc1n[nH]cc1-c1ccc(F)cc1C#N ZINC000725272216 538103641 /nfs/dbraw/zinc/10/36/41/538103641.db2.gz NREMIZIRZISOLK-UHFFFAOYSA-N 0 0 201.204 2.396 50 30 BEEARN CCOc1ccc(/C=C/C(=O)[C@@]2(C)CO2)cc1 ZINC000004024215 352588441 /nfs/dbraw/zinc/58/84/41/352588441.db2.gz NHRUZPOCBSDVRH-VIIAAUOXSA-N 0 0 232.279 2.457 50 30 biogenic BEEARN C#CCNC(=O)c1cc(F)c(Cl)cc1Cl ZINC000021903402 187883801 /nfs/dbraw/zinc/88/38/01/187883801.db2.gz XKBWEEJVJQPLFX-UHFFFAOYSA-N 0 0 246.068 2.496 50 30 BEEARN CC#C[C@H](CC(=O)OC)c1ccc(O)cc1 ZINC000113338959 187885433 /nfs/dbraw/zinc/88/54/33/187885433.db2.gz 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C=CC[C@@H](CC=O)NC(=O)OC(C)(C)C ZINC000072482009 187962375 /nfs/dbraw/zinc/96/23/75/187962375.db2.gz QGRRVDYWVKZMFB-VIFPVBQESA-N 0 0 213.277 2.045 50 30 BEEARN C=CCn1c(=O)cc(O)nc1S[C@H](C)CC ZINC000015919525 187998989 /nfs/dbraw/zinc/99/89/89/187998989.db2.gz QTLWJCBEIHFRJA-MRVPVSSYSA-N 0 0 240.328 2.026 50 30 BEEARN C=C[C@@H]1OC[C@]2(CO)[C@H](C)[C@H]1C(C)=C[C@@H]2C ZINC000004026518 187989652 /nfs/dbraw/zinc/98/96/52/187989652.db2.gz IWUQDBGHUILOGW-VJTDZRGJSA-N 0 0 222.328 2.398 50 30 biogenic BEEARN N#Cc1cccc2c(-c3cccnc3)n[nH]c21 ZINC000170622773 187991505 /nfs/dbraw/zinc/99/15/05/187991505.db2.gz XXEAVROPQLIHKK-UHFFFAOYSA-N 0 0 220.235 2.497 50 30 BEEARN C#CCOc1ccc(Br)cc1C=O ZINC000002656560 188008037 /nfs/dbraw/zinc/00/80/37/188008037.db2.gz NZDZQWZJQYKDBC-UHFFFAOYSA-N 0 0 239.068 2.274 50 30 BEEARN CNc1cc(C#N)c2cc([N+](=O)[O-])ccc2n1 ZINC000225577491 188010083 /nfs/dbraw/zinc/01/00/83/188010083.db2.gz WQUHOUZKPVOGGG-UHFFFAOYSA-N 0 0 228.211 2.056 50 30 BEEARN CCCCCCCCC(=O)NCCCO ZINC000059250593 188012148 /nfs/dbraw/zinc/01/21/48/188012148.db2.gz MIUYCGWQBJWWDJ-UHFFFAOYSA-N 0 0 215.337 2.236 50 30 BEEARN C[C@@H]1OCC[C@H]1Sc1ccc(C#N)cn1 ZINC000095973762 188016047 /nfs/dbraw/zinc/01/60/47/188016047.db2.gz VJBHOHZMRIHZQV-WCBMZHEXSA-N 0 0 220.297 2.223 50 30 BEEARN C=CCC(CC)(C(=O)OCC)C(=O)OCC ZINC000001669212 188036467 /nfs/dbraw/zinc/03/64/67/188036467.db2.gz PBRQGKCIULJERJ-UHFFFAOYSA-N 0 0 228.288 2.085 50 30 BEEARN CC#CCn1ccc2ccc(OC)cc2c1=O ZINC000166043585 188051248 /nfs/dbraw/zinc/05/12/48/188051248.db2.gz LZNWKKOJTIJQFN-UHFFFAOYSA-N 0 0 227.263 2.033 50 30 BEEARN C=C(C)CN(CC)Cc1nc(CC)no1 ZINC000065564557 188051260 /nfs/dbraw/zinc/05/12/60/188051260.db2.gz FSUCDRQKRUBWLB-UHFFFAOYSA-N 0 0 209.293 2.030 50 30 BEEARN CSc1nc(Cl)c(C#N)c(SC)n1 ZINC000000025696 363206763 /nfs/dbraw/zinc/20/67/63/363206763.db2.gz CKEHROIIODXBQW-UHFFFAOYSA-N 0 0 231.733 2.445 50 30 BEEARN C=C1CC(=O)N(c2ccc(CC)cc2)C1=O ZINC000169681458 188251965 /nfs/dbraw/zinc/25/19/65/188251965.db2.gz SHAQQXOCYVFACL-UHFFFAOYSA-N 0 0 215.252 2.069 50 30 BEEARN C#C[C@](C)(CC)NC(=O)c1ccc(F)cc1 ZINC000000103987 188272624 /nfs/dbraw/zinc/27/26/24/188272624.db2.gz WJFXWWSOEYYPBI-CYBMUJFWSA-N 0 0 219.259 2.357 50 30 BEEARN Cc1ccc([C@H](C)NC(=O)CC#N)cc1 ZINC000000355392 188272918 /nfs/dbraw/zinc/27/29/18/188272918.db2.gz AUFCYYKJGBQABJ-JTQLQIEISA-N 0 0 202.257 2.086 50 30 BEEARN CC1(C)C[C@@]2(CCS1)OC(=O)C[C@@H]2C#N ZINC000000374930 188273010 /nfs/dbraw/zinc/27/30/10/188273010.db2.gz DFNYKTHOROTWIP-LDYMZIIASA-N 0 0 225.313 2.117 50 30 BEEARN N#CCNC(=O)c1cc2ccccc2s1 ZINC000039294132 188283901 /nfs/dbraw/zinc/28/39/01/188283901.db2.gz XTQQVUCUFADFPP-UHFFFAOYSA-N 0 0 216.265 2.155 50 30 BEEARN N#Cc1cccc(CNC(=O)c2ccoc2)c1 ZINC000040069717 188292162 /nfs/dbraw/zinc/29/21/62/188292162.db2.gz MNYXYFQVIOYWGQ-UHFFFAOYSA-N 0 0 226.235 2.081 50 30 BEEARN C/C(=N\O)c1ccc(OC(F)F)cc1 ZINC000057324273 188301279 /nfs/dbraw/zinc/30/12/79/188301279.db2.gz CIZNUSKQIZAJQA-WUXMJOGZSA-N 0 0 201.172 2.486 50 30 BEEARN CCCCc1nc(CN(C)CC#N)cs1 ZINC000057924812 188301329 /nfs/dbraw/zinc/30/13/29/188301329.db2.gz QHDOPVARXYEDNY-UHFFFAOYSA-N 0 0 223.345 2.441 50 30 BEEARN N#Cc1cncc(-c2ccc(C=O)cc2)c1 ZINC000065337384 188304355 /nfs/dbraw/zinc/30/43/55/188304355.db2.gz CNRZLMIBTWWUGG-UHFFFAOYSA-N 0 0 208.220 2.433 50 30 BEEARN N#CCCOc1ccccc1OCCC#N ZINC000067640746 188305159 /nfs/dbraw/zinc/30/51/59/188305159.db2.gz PKWROZCDVHWYCH-UHFFFAOYSA-N 0 0 216.240 2.272 50 30 BEEARN C=C(C)CSc1nc(=O)ccn1C(C)C ZINC000069975731 188312263 /nfs/dbraw/zinc/31/22/63/188312263.db2.gz MYCNOVLPQFIXFE-UHFFFAOYSA-N 0 0 224.329 2.492 50 30 BEEARN N#Cc1csc(C(=O)N2C[C@H]3CCC[C@@H]3C2)c1 ZINC000089764655 188317614 /nfs/dbraw/zinc/31/76/14/188317614.db2.gz RBJIOVQKOXGBCA-GHMZBOCLSA-N 0 0 246.335 2.492 50 30 BEEARN COCC(=O)/C=C1\Sc2ccccc2N1C ZINC000012410245 188340517 /nfs/dbraw/zinc/34/05/17/188340517.db2.gz LCYKHXBIGHNLSH-GHXNOFRVSA-N 0 0 235.308 2.285 50 30 BEEARN C=C(C)CNC(=O)N[C@H](C)c1ccc(C#N)cc1 ZINC000156649238 188330255 /nfs/dbraw/zinc/33/02/55/188330255.db2.gz SJHTVUATIIXTTC-LLVKDONJSA-N 0 0 243.310 2.495 50 30 BEEARN NC(=CC(=O)C=Cc1ccco1)C(F)(F)F ZINC000101378186 188334800 /nfs/dbraw/zinc/33/48/00/188334800.db2.gz HTEGKIMDIROUEE-KXIWCOCFSA-N 0 0 231.173 2.267 50 30 BEEARN C=CCS[C@@H]1NC(C)(C)C[C@@]2(C)OCCN12 ZINC000019328310 188349742 /nfs/dbraw/zinc/34/97/42/188349742.db2.gz PBRZRVHQGPVTME-ZYHUDNBSSA-N 0 0 242.388 2.010 50 30 BEEARN C=C[C@@H](CC)OC(=O)c1cncc(F)c1 ZINC000181216681 353420096 /nfs/dbraw/zinc/42/00/96/353420096.db2.gz SIKPDHGZTIFEIX-JTQLQIEISA-N 0 0 209.220 2.342 50 30 BEEARN C=CCNC(=O)Nc1cnc(C(C)(C)C)nc1 ZINC000072085646 166382670 /nfs/dbraw/zinc/38/26/70/166382670.db2.gz QTOXBJRBLOADCY-UHFFFAOYSA-N 0 0 234.303 2.082 50 30 BEEARN C#CC[C@](C)(OC(N)=O)C(Cl)(Cl)Cl ZINC000071773087 188364643 /nfs/dbraw/zinc/36/46/43/188364643.db2.gz ASVJAAMGFOVXJV-LURJTMIESA-N 0 0 244.505 2.234 50 30 BEEARN C#CCN1CCN([C@H](C)c2ccsc2)CC1 ZINC000097378924 188365999 /nfs/dbraw/zinc/36/59/99/188365999.db2.gz ZEWZOCVJWJKTPT-GFCCVEGCSA-N 0 0 234.368 2.060 50 30 BEEARN CC(C)(O)COc1cccc(Cl)c1C#N ZINC000096483161 188366115 /nfs/dbraw/zinc/36/61/15/188366115.db2.gz AQAHBNWFJPASDZ-UHFFFAOYSA-N 0 0 225.675 2.361 50 30 BEEARN CC(=O)N[C@H](C#N)[C@@H]1CCCc2ccc(C)cc21 ZINC000045027508 188398334 /nfs/dbraw/zinc/39/83/34/188398334.db2.gz VWJPVPAIZOVZSQ-UKRRQHHQSA-N 0 0 242.322 2.443 50 30 BEEARN C#Cc1cccc(NC(=O)c2cnc(C)cn2)c1 ZINC000012854677 188407627 /nfs/dbraw/zinc/40/76/27/188407627.db2.gz MTVOGOUVAXYVIE-UHFFFAOYSA-N 0 0 237.262 2.019 50 30 BEEARN N#CC1(NC(=O)c2ccccc2)CCCC1 ZINC000012357271 181030572 /nfs/dbraw/zinc/03/05/72/181030572.db2.gz ZWPJTMIVMQPYNO-UHFFFAOYSA-N 0 0 214.268 2.253 50 30 BEEARN N#CCCSc1nnc(-c2ccco2)o1 ZINC000005814028 181038704 /nfs/dbraw/zinc/03/87/04/181038704.db2.gz RHHRKVOJBRPVSV-UHFFFAOYSA-N 0 0 221.241 2.335 50 30 BEEARN N#CCN(C(=O)c1cccc(Cl)c1)C1CC1 ZINC000057524723 181039426 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/nfs/dbraw/zinc/39/75/29/166397529.db2.gz ZIBGEZHZKJJINO-SNVBAGLBSA-N 0 0 220.341 2.398 50 30 BEEARN CC(C)(C#N)C(=O)Nc1nc2c(s1)CCC2 ZINC000044351244 166499806 /nfs/dbraw/zinc/49/98/06/166499806.db2.gz HWMIIRCABVHNAF-UHFFFAOYSA-N 0 0 235.312 2.120 50 30 BEEARN CC(C)(C#N)NC(=O)/C=C/c1ccc(F)cc1 ZINC000084139817 166500829 /nfs/dbraw/zinc/50/08/29/166500829.db2.gz HXIOJIIVEMUQQW-VMPITWQZSA-N 0 0 232.258 2.257 50 30 BEEARN CC(C)Nc1ccc(C#N)cc1[N+](=O)[O-] ZINC000004272092 167144433 /nfs/dbraw/zinc/14/44/33/167144433.db2.gz UMTOOOMUGFVLDX-UHFFFAOYSA-N 0 0 205.217 2.287 50 30 BEEARN CC(C)OC(=O)Cn1cc(C#N)c2ccccc21 ZINC000000555293 167160826 /nfs/dbraw/zinc/16/08/26/167160826.db2.gz FWPBMTUXFLQOFZ-UHFFFAOYSA-N 0 0 242.278 2.465 50 30 BEEARN C/N=C1/S/C(=C\c2cccs2)C(=O)N1C ZINC000107474048 411135540 /nfs/dbraw/zinc/13/55/40/411135540.db2.gz ZJCMYIVCUCKUKX-FEVLKHHISA-N 0 0 238.337 2.280 50 30 BEEARN Cc1nn(C)cc1C(=O)/C=C/c1cccnc1 ZINC000048625335 411205453 /nfs/dbraw/zinc/20/54/53/411205453.db2.gz 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/nfs/dbraw/zinc/09/27/77/168092777.db2.gz WDFLKMMFAMMQHM-UHFFFAOYSA-N 0 0 227.267 2.263 50 30 BEEARN CC1=CCC[C@H](C)[C@@H]1CNc1n[nH]cc1C#N ZINC000329580346 168102956 /nfs/dbraw/zinc/10/29/56/168102956.db2.gz KZHNSLYALFRUNU-CMPLNLGQSA-N 0 0 230.315 2.108 50 30 BEEARN CCC(=O)N1CCc2ccccc2[C@H]1C#N ZINC000000477291 168225968 /nfs/dbraw/zinc/22/59/68/168225968.db2.gz LGQXFHDNYCTHHE-GFCCVEGCSA-N 0 0 214.268 2.046 50 30 BEEARN CCN(C[C@@H](C)C#N)C(=O)C1CCCC1 ZINC000042296100 169878157 /nfs/dbraw/zinc/87/81/57/169878157.db2.gz JNPKVXHXSGXDEL-JTQLQIEISA-N 0 0 208.305 2.185 50 30 BEEARN N#Cc1cccc(O[C@@]23CC[N@H+](C2)CCC3)c1 ZINC000067871379 411504648 /nfs/dbraw/zinc/50/46/48/411504648.db2.gz BZGQSRKTXUFVIO-AWEZNQCLSA-N 0 0 228.295 2.175 50 30 BEEARN CCNc1cc(C(F)(F)F)cnc1C#N ZINC000095829747 170171435 /nfs/dbraw/zinc/17/14/35/170171435.db2.gz VDCAPHVFTRFGIH-UHFFFAOYSA-N 0 0 215.178 2.404 50 30 BEEARN CCOC(=O)CCCC(=O)c1cccc(C#N)c1 ZINC000002378993 170198879 /nfs/dbraw/zinc/19/88/79/170198879.db2.gz AMBOXCSSYZUWSR-UHFFFAOYSA-N 0 0 245.278 2.474 50 30 BEEARN CCOC(=O)[C@@H](C#N)c1nsc2ccccc21 ZINC000000339146 170245419 /nfs/dbraw/zinc/24/54/19/170245419.db2.gz RHPCAZXGWDGMAE-VIFPVBQESA-N 0 0 246.291 2.467 50 30 BEEARN CCOC(=O)[C@H]1C(=O)C=C(C)C[C@@H]1c1ccco1 ZINC000004784199 170279172 /nfs/dbraw/zinc/27/91/72/170279172.db2.gz IJRVWWYLIACIIA-ZWNOBZJWSA-N 0 0 248.278 2.462 50 30 BEEARN CCOC(=O)c1[nH]c2ccccc2c1CC#N ZINC000000185823 170286928 /nfs/dbraw/zinc/28/69/28/170286928.db2.gz XMUJSJXIABJFER-UHFFFAOYSA-N 0 0 228.251 2.411 50 30 BEEARN CCOC(=O)c1oc2c(c1C)/C(=N\O)CCC2 ZINC000100207884 170309423 /nfs/dbraw/zinc/30/94/23/170309423.db2.gz WSTPCWUDXYGPBZ-JYRVWZFOSA-N 0 0 237.255 2.279 50 30 BEEARN CCOP(=O)(OCC)C1(C#N)CC1 ZINC000002310309 170470149 /nfs/dbraw/zinc/47/01/49/170470149.db2.gz LHGVGWKCSFDHHM-UHFFFAOYSA-N 0 0 203.178 2.309 50 30 BEEARN CCOc1cc(C(F)(F)F)cnc1C#N ZINC000000109631 170517577 /nfs/dbraw/zinc/51/75/77/170517577.db2.gz MBNYTIGBRLHNLL-UHFFFAOYSA-N 0 0 216.162 2.371 50 30 BEEARN CCOc1cccc(C(=O)N[C@H](C#N)CC)c1 ZINC000069454438 170573594 /nfs/dbraw/zinc/57/35/94/170573594.db2.gz WMOZGBSAJOEOEZ-NSHDSACASA-N 0 0 232.283 2.117 50 30 BEEARN Cc1csc(N=NCc2cccnc2)n1 ZINC000004683911 411748226 /nfs/dbraw/zinc/74/82/26/411748226.db2.gz YPGIPIUERQQZJE-UHFFFAOYSA-N 0 0 218.285 2.293 50 30 BEEARN CC[C@@H](C)NC(=O)Nc1cc(C#N)ccc1OC ZINC000050107653 170743917 /nfs/dbraw/zinc/74/39/17/170743917.db2.gz URXYKYYMBMDNND-SECBINFHSA-N 0 0 247.298 2.487 50 30 BEEARN CC[C@H](C#N)NC(=O)c1c(C)cccc1C ZINC000096485373 171219489 /nfs/dbraw/zinc/21/94/89/171219489.db2.gz ZZZPRSHJLJPGGV-LLVKDONJSA-N 0 0 216.284 2.335 50 30 BEEARN CC[C@H](C#N)NC(=O)c1cc2ccccc2n1C ZINC000071186330 171219665 /nfs/dbraw/zinc/21/96/65/171219665.db2.gz QUCLBTQFVKCHAE-LLVKDONJSA-N 0 0 241.294 2.210 50 30 BEEARN CC[C@H](CC(=O)NCC#N)c1ccc(OC)cc1 ZINC000095433615 171420709 /nfs/dbraw/zinc/42/07/09/171420709.db2.gz ACLBAWUSPJCBAF-LLVKDONJSA-N 0 0 246.310 2.219 50 30 BEEARN CC[C@H](OC1CCCCC1)C(=O)N[C@@H](C)C#N ZINC000095414934 171589421 /nfs/dbraw/zinc/58/94/21/171589421.db2.gz DDPMKYKSDSORQT-JQWIXIFHSA-N 0 0 238.331 2.143 50 30 BEEARN CCc1ccccc1/N=C1/SCC(=O)N1C ZINC000012410217 171870228 /nfs/dbraw/zinc/87/02/28/171870228.db2.gz XTZJIJAXSOYBGD-OUKQBFOZSA-N 0 0 234.324 2.442 50 30 BEEARN CN(CCC#N)C(=O)CCCc1cccs1 ZINC000019833779 172663245 /nfs/dbraw/zinc/66/32/45/172663245.db2.gz HHRQDGGDODJTSK-UHFFFAOYSA-N 0 0 236.340 2.443 50 30 BEEARN CN[C@@H](C#N)c1cc(Br)ccc1F ZINC000034939452 173410449 /nfs/dbraw/zinc/41/04/49/173410449.db2.gz SPYNNNSYDFODHN-VIFPVBQESA-N 0 0 243.079 2.372 50 30 BEEARN CNc1nc2ncc(Cl)cc2cc1C#N ZINC000071788993 173488002 /nfs/dbraw/zinc/48/80/02/173488002.db2.gz AZMZNNLTDUUOIQ-UHFFFAOYSA-N 0 0 218.647 2.197 50 30 BEEARN COC(C)(C)/C=C(\N)C(=O)c1ccccc1 ZINC000100932954 173925171 /nfs/dbraw/zinc/92/51/71/173925171.db2.gz SXEIDOPZFKYNBU-LUAWRHEFSA-N 0 0 219.284 2.137 50 30 BEEARN COCCCOC(=O)C1(C#N)CCCCC1 ZINC000069696425 174252991 /nfs/dbraw/zinc/25/29/91/174252991.db2.gz QTOUGAYBWNLHEI-UHFFFAOYSA-N 0 0 225.288 2.040 50 30 BEEARN COCCNc1nc(C)c2c(c1C#N)CCCC2 ZINC000020589826 174341945 /nfs/dbraw/zinc/34/19/45/174341945.db2.gz OHLDLSFRXZUWEZ-UHFFFAOYSA-N 0 0 245.326 2.199 50 30 BEEARN COc1c(C)cc(C(=O)CC#N)cc1C ZINC000002579788 174920302 /nfs/dbraw/zinc/92/03/02/174920302.db2.gz QGWZAGXIPOHKNA-UHFFFAOYSA-N 0 0 203.241 2.408 50 30 BEEARN COc1cc(Cl)c(C)cc1NC(=S)NN ZINC000013544498 174989096 /nfs/dbraw/zinc/98/90/96/174989096.db2.gz YVCJRAQYWBIIEG-UHFFFAOYSA-N 0 0 245.735 2.228 50 30 BEEARN COc1cc2sc(C#N)nc2cc1F ZINC000079045190 175029163 /nfs/dbraw/zinc/02/91/63/175029163.db2.gz TVKVVMKMLJDFQZ-UHFFFAOYSA-N 0 0 208.217 2.316 50 30 BEEARN COc1ccc(-c2cc(C#N)on2)cc1 ZINC000000376550 175030627 /nfs/dbraw/zinc/03/06/27/175030627.db2.gz LVIGPEGZLUXAAJ-UHFFFAOYSA-N 0 0 200.197 2.222 50 30 BEEARN COc1ccc(-c2cc(CC#N)no2)cc1 ZINC000036657682 175031600 /nfs/dbraw/zinc/03/16/00/175031600.db2.gz ZNLJBOMFDAHPOS-UHFFFAOYSA-N 0 0 214.224 2.416 50 30 BEEARN COc1ccc(/C=C/C(=O)C(C)(C)O)cc1 ZINC000000297159 175046407 /nfs/dbraw/zinc/04/64/07/175046407.db2.gz WDUZIWGNQKQNOU-RMKNXTFCSA-N 0 0 220.268 2.048 50 30 BEEARN COc1ccc(C#C[Si](C)(C)C)nc1OC ZINC000169794087 175051004 /nfs/dbraw/zinc/05/10/04/175051004.db2.gz NWYWZFBARMYPPC-UHFFFAOYSA-N 0 0 235.359 2.328 50 30 BEEARN COc1ccc(C2=NO[C@@H](CC#N)C2)cc1 ZINC000034929237 175085456 /nfs/dbraw/zinc/08/54/56/175085456.db2.gz TUEHDDVEHOZPJV-NSHDSACASA-N 0 0 216.240 2.102 50 30 BEEARN COc1ccc(NC(=NC#N)SC)cc1 ZINC000018067302 175138895 /nfs/dbraw/zinc/13/88/95/175138895.db2.gz WQFVSTRGXWJJLY-UHFFFAOYSA-N 0 0 221.285 2.307 50 30 BEEARN COc1ccc(NC(=O)N(C)CCC#N)cc1 ZINC000005719607 175142649 /nfs/dbraw/zinc/14/26/49/175142649.db2.gz SITJZBOEEGJICI-UHFFFAOYSA-N 0 0 233.271 2.073 50 30 BEEARN COc1ccc(NC(=O)NC(C)(C)C#N)cc1 ZINC000004743731 175143994 /nfs/dbraw/zinc/14/39/94/175143994.db2.gz GDDUIKLBGWXEOU-UHFFFAOYSA-N 0 0 233.271 2.119 50 30 BEEARN COc1ccc(NC2=C(C(C)=O)C(=O)CC2)cc1 ZINC000000287582 175149895 /nfs/dbraw/zinc/14/98/95/175149895.db2.gz ZBIZZCXLMWNSGJ-UHFFFAOYSA-N 0 0 245.278 2.313 50 30 BEEARN COc1ccc(NC=C2C(=O)CCCC2=O)cc1 ZINC000000444875 175150043 /nfs/dbraw/zinc/15/00/43/175150043.db2.gz FCGQYVGDKUADNN-UHFFFAOYSA-N 0 0 245.278 2.313 50 30 BEEARN COc1ccc(OCCN(C)[C@H](C)CC#N)cc1 ZINC000049836457 175172611 /nfs/dbraw/zinc/17/26/11/175172611.db2.gz QIWNFDGFNLQQPQ-GFCCVEGCSA-N 0 0 248.326 2.308 50 30 BEEARN COc1cccc(/C=C/C(=O)/C=C/N(C)C)c1 ZINC000012336314 175239422 /nfs/dbraw/zinc/23/94/22/175239422.db2.gz NHZXROTVMVZZBR-XBLVEGMJSA-N 0 0 231.295 2.353 50 30 BEEARN COc1cccc(/C=C2\C(=O)C3CCN2CC3)c1 ZINC000032512731 175240689 /nfs/dbraw/zinc/24/06/89/175240689.db2.gz ZZNHZPHLEIMJPC-GXDHUFHOSA-N 0 0 243.306 2.331 50 30 BEEARN COc1cccc(C2(C#N)CCOCC2)c1 ZINC000040907687 175248054 /nfs/dbraw/zinc/24/80/54/175248054.db2.gz SYOBOTSCMVRZPR-UHFFFAOYSA-N 0 0 217.268 2.267 50 30 BEEARN COc1cccc([C@H](C#N)N2CCCCC2)c1O ZINC000020294024 175292021 /nfs/dbraw/zinc/29/20/21/175292021.db2.gz QXMYSEITVKCXRB-LBPRGKRZSA-N 0 0 246.310 2.451 50 30 BEEARN COc1ccccc1/C=C1\C(=O)C2CCN1CC2 ZINC000033286395 175314907 /nfs/dbraw/zinc/31/49/07/175314907.db2.gz OJNHXCUBYFNKTH-JLHYYAGUSA-N 0 0 243.306 2.331 50 30 BEEARN COc1ccccc1/C=C1/C(=O)ON=C1C ZINC000017176007 175314971 /nfs/dbraw/zinc/31/49/71/175314971.db2.gz WCVBPLSMUZZOOE-JXMROGBWSA-N 0 0 217.224 2.011 50 30 BEEARN COc1ccccc1NC1=C(C(C)=O)C(=O)CC1 ZINC000000536411 175336563 /nfs/dbraw/zinc/33/65/63/175336563.db2.gz YFYZHRLIVOKZDP-UHFFFAOYSA-N 0 0 245.278 2.313 50 30 BEEARN C[C@@H](C#N)Sc1nnc(NC2CC2)s1 ZINC000008249461 175599460 /nfs/dbraw/zinc/59/94/60/175599460.db2.gz WOIJMJKKJBIYAH-YFKPBYRVSA-N 0 0 226.330 2.117 50 30 BEEARN C[C@@H](CC#N)OC(=O)c1cccc([N+](=O)[O-])c1 ZINC000001649093 175638779 /nfs/dbraw/zinc/63/87/79/175638779.db2.gz MNJQYSGQUOONJM-QMMMGPOBSA-N 0 0 234.211 2.054 50 30 BEEARN C[C@@H](CC#N)N[C@H]1CCOc2ccccc21 ZINC000051986789 175638913 /nfs/dbraw/zinc/63/89/13/175638913.db2.gz KRJGVEXGALAECP-JQWIXIFHSA-N 0 0 216.284 2.402 50 30 BEEARN C[C@@H](CO)SCc1ccccc1C#N ZINC000096430346 175759408 /nfs/dbraw/zinc/75/94/08/175759408.db2.gz FSKKJQMVRVPDIM-VIFPVBQESA-N 0 0 207.298 2.172 50 30 BEEARN C[C@@H](Nc1ccc(C#N)nc1)[C@@H]1CCCOC1 ZINC000097236042 175929922 /nfs/dbraw/zinc/92/99/22/175929922.db2.gz FCQNMCSPQGUPHM-GHMZBOCLSA-N 0 0 231.299 2.180 50 30 BEEARN C[C@@H]1C[C@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000014908497 176432258 /nfs/dbraw/zinc/43/22/58/176432258.db2.gz QTBPTCBJFMNTKA-LDYMZIIASA-N 0 0 200.241 2.153 50 30 BEEARN C[C@H](CN=NC(N)=S)c1ccccc1 ZINC000012410115 176550722 /nfs/dbraw/zinc/55/07/22/176550722.db2.gz VYLUJWCEFTZZAU-HLPMDPMVSA-N 0 0 207.302 2.020 50 30 BEEARN C[C@H]1CCCN(C(=O)C2(C#N)CCCC2)C1 ZINC000044299827 177091047 /nfs/dbraw/zinc/09/10/47/177091047.db2.gz HNWVIKLLZFSTMV-NSHDSACASA-N 0 0 220.316 2.329 50 30 BEEARN C[C@H]1C[C@H]1C(=O)Nc1ccc(C#N)cc1 ZINC000014908498 177377235 /nfs/dbraw/zinc/37/72/35/177377235.db2.gz QTBPTCBJFMNTKA-GZMMTYOYSA-N 0 0 200.241 2.153 50 30 BEEARN CC1(C)c2ccccc2CCN1C(=O)CC#N ZINC000521393989 262723642 /nfs/dbraw/zinc/72/36/42/262723642.db2.gz SCMFHDOMXXUUAK-UHFFFAOYSA-N 0 0 228.295 2.220 50 30 BEEARN COc1cc(C#N)c(Cl)nc1Cl ZINC000642880864 487754112 /nfs/dbraw/zinc/75/41/12/487754112.db2.gz MQJIECZOBAOYJG-UHFFFAOYSA-N 0 0 203.028 2.269 50 30 BEEARN Cn1ncnc1SCc1ccc(F)cc1C#N ZINC000097375655 322987729 /nfs/dbraw/zinc/98/77/29/322987729.db2.gz QFLDZQZGWDOCNG-UHFFFAOYSA-N 0 0 248.286 2.118 50 30 BEEARN CC#CCN[C@@H](c1nnc2ccccn21)C(C)C ZINC000159608401 323040211 /nfs/dbraw/zinc/04/02/11/323040211.db2.gz LRAYMANWYNTOLJ-CYBMUJFWSA-N 0 0 242.326 2.039 50 30 BEEARN Cc1cnn([C@@H](C)CNc2ncccc2C#N)c1 ZINC000534649294 323158284 /nfs/dbraw/zinc/15/82/84/323158284.db2.gz NHSIXJXEYNNXHD-NSHDSACASA-N 0 0 241.298 2.131 50 30 BEEARN C=CC[C@H](O)[C@](O)(CC=C)c1ccccc1 ZINC000043198582 323236402 /nfs/dbraw/zinc/23/64/02/323236402.db2.gz FGWYVQQNEZMLOY-KBPBESRZSA-N 0 0 218.296 2.387 50 30 BEEARN CCC(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-] ZINC000536953154 323960515 /nfs/dbraw/zinc/96/05/15/323960515.db2.gz JEBWEZDMINZQGB-VIFPVBQESA-N 0 0 218.212 2.181 50 30 BEEARN C=CCC(O)(CC=C)[C@H](C)NC(=O)c1cc[nH]c1 ZINC000670454925 487508352 /nfs/dbraw/zinc/50/83/52/487508352.db2.gz NYWQBVFZJRTAJV-NSHDSACASA-N 0 0 248.326 2.016 50 30 BEEARN COC(=O)c1cccc2c(C#N)cccc12 ZINC000000346172 488026070 /nfs/dbraw/zinc/02/60/70/488026070.db2.gz FBGJWKLTPFWKOU-UHFFFAOYSA-N 0 0 211.220 2.498 50 30 BEEARN C=CC[C@@]1(C(=O)[O-])CCCN(c2cc[nH+]cc2)C1 ZINC000091494047 534323959 /nfs/dbraw/zinc/32/39/59/534323959.db2.gz OXYXOGHAHVFHOW-CQSZACIVSA-N 0 0 246.310 2.329 50 30 BEEARN C=CCN(CCC#N)c1nc(CC)ns1 ZINC000241588550 518774374 /nfs/dbraw/zinc/77/43/74/518774374.db2.gz PDZNMXGGBOALHX-UHFFFAOYSA-N 0 0 222.317 2.007 50 30 BEEARN CC(=O)C(Cl)=NNc1cccc([N+](=O)[O-])c1 ZINC000242463897 519360234 /nfs/dbraw/zinc/36/02/34/519360234.db2.gz DPQHYFVMLRQWBM-UHFFFAOYSA-N 0 0 241.634 2.148 50 30 BEEARN C=CCn1c(=O)sc2cc([N+](=O)[O-])ccc21 ZINC000000183250 534428758 /nfs/dbraw/zinc/42/87/58/534428758.db2.gz OBYUVTRKWXLACE-UHFFFAOYSA-N 0 0 236.252 2.157 50 30 BEEARN CC1(C)CC(=O)CC(=O)[C@@]12C=CC(=O)CC2 ZINC000252494857 520286841 /nfs/dbraw/zinc/28/68/41/520286841.db2.gz OGRLHYUDDFWJKK-ZDUSSCGKSA-N 0 0 220.268 2.333 50 30 BEEARN CCC(CC)C(=O)ONC(=N)c1ccccc1 ZINC000004614136 521504564 /nfs/dbraw/zinc/50/45/64/521504564.db2.gz VGVBUOCMOAFTMJ-UHFFFAOYSA-N 0 0 234.299 2.286 50 30 BEEARN Cc1ccc(CCC(=O)N(CC#N)C(C)C)o1 ZINC000089652880 524283493 /nfs/dbraw/zinc/28/34/93/524283493.db2.gz HUBVSQCHQRBEAG-UHFFFAOYSA-N 0 0 234.299 2.281 50 30 BEEARN N#C[C@@]1(Cl)CCN(Cc2ccccc2)C1 ZINC000252478873 526502975 /nfs/dbraw/zinc/50/29/75/526502975.db2.gz AWMXSHLAWFWXIA-LBPRGKRZSA-N 0 0 220.703 2.393 50 30 BEEARN N#Cc1ccc(I)cc1 ZINC000002022082 526642203 /nfs/dbraw/zinc/64/22/03/526642203.db2.gz XOKDXPVXJWTSRM-UHFFFAOYSA-N 0 0 229.020 2.163 50 30 BEEARN Cc1oc(-c2ccccc2)cc1/C(N)=N/O ZINC000255188662 526736042 /nfs/dbraw/zinc/73/60/42/526736042.db2.gz KRDREXOMUJNQNK-UHFFFAOYSA-N 0 0 216.240 2.350 50 30 BEEARN O=C1c2cccn2C/C1=C1/CCn2cccc21 ZINC000106564506 566346602 /nfs/dbraw/zinc/34/66/02/566346602.db2.gz QXMMFXIOBVXCKQ-ZHACJKMWSA-N 0 0 224.263 2.343 50 30 BEEARN CCOc1ccc2cc(C#N)c(=O)oc2c1 ZINC000000058011 560177078 /nfs/dbraw/zinc/17/70/78/560177078.db2.gz YAFGHMIAFYQSCF-UHFFFAOYSA-N 0 0 215.208 2.063 50 30 in-vitro BEEARN CC1=CC(=O)C(=CNc2ccccc2)C(=O)O1 ZINC000102493847 590328834 /nfs/dbraw/zinc/32/88/34/590328834.db2.gz QSIMTUMHBBKURG-DHZHZOJOSA-N 0 0 229.235 2.012 50 30 BEEARN C/C(=C/C(=O)C(F)(F)F)NCc1ccccn1 ZINC000105309793 592689878 /nfs/dbraw/zinc/68/98/78/592689878.db2.gz CABRNCJWVUBOFH-VURMDHGXSA-N 0 0 244.216 2.206 50 30 BEEARN CC[C@@H](CC#N)NC(=O)c1ccc(O)cc1C ZINC000097140558 631300423 /nfs/dbraw/zinc/30/04/23/631300423.db2.gz IERHTTUISOWFQU-JTQLQIEISA-N 0 0 232.283 2.123 50 30 BEEARN C#CCCCCC(=O)OCC#Cc1ccccn1 ZINC000888099866 635377144 /nfs/dbraw/zinc/37/71/44/635377144.db2.gz ZNBGDTUSFLVDAT-UHFFFAOYSA-N 0 0 241.290 2.170 50 30 BEEARN Cn1cc(/C=C/C(=O)c2cccs2)cn1 ZINC000044894825 640469372 /nfs/dbraw/zinc/46/93/72/640469372.db2.gz AUULWLKOCJSLIO-SNAWJCMRSA-N 0 0 218.281 2.378 50 30 BEEARN CC1(C)COCCN1[C@H](C#N)c1ccccc1 ZINC000041194173 641542838 /nfs/dbraw/zinc/54/28/38/641542838.db2.gz QLHBEHXRDMOEKB-CYBMUJFWSA-N 0 0 230.311 2.362 50 30 BEEARN Cc1cc(C)nc(N=NC(C)c2ccccn2)n1 ZINC000254443667 642723335 /nfs/dbraw/zinc/72/33/35/642723335.db2.gz BHIARNUWMUBMHJ-UHFFFAOYSA-N 0 0 241.298 2.325 50 30 BEEARN CC(C)(C)NN=Cc1cccc([N+](=O)[O-])c1 ZINC000254486384 642727107 /nfs/dbraw/zinc/72/71/07/642727107.db2.gz WNKZKWSUTDWFRZ-UHFFFAOYSA-N 0 0 221.260 2.317 50 30 BEEARN O=[N+]([O-])c1cccc(C=NN2CCCCC2)c1 ZINC000254761523 642740452 /nfs/dbraw/zinc/74/04/52/642740452.db2.gz CGHOTLVFYRENLN-UHFFFAOYSA-N 0 0 233.271 2.415 50 30 BEEARN CC(C)(C#N)OC(=O)NC1CCCCC1 ZINC000000433333 642774546 /nfs/dbraw/zinc/77/45/46/642774546.db2.gz VEXWRPILEGMZPN-UHFFFAOYSA-N 0 0 210.277 2.347 50 30 BEEARN CCCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1 ZINC000001695152 643171220 /nfs/dbraw/zinc/17/12/20/643171220.db2.gz GLOUBERQTNNKJT-WCQYABFASA-N 0 0 220.268 2.254 50 30 BEEARN CC(Nc1ccccc1C)=C1C(=O)O[C@@H](C)C1=O ZINC000012410228 644155810 /nfs/dbraw/zinc/15/58/10/644155810.db2.gz VQNNLFHHHOJLRA-JMZICWNOSA-N 0 0 245.278 2.195 50 30 BEEARN C=CCOc1nc2c(cc1C#N)CCC2 ZINC000043407741 711582172 /nfs/dbraw/zinc/58/21/72/711582172.db2.gz BTUXIYOMROYARE-UHFFFAOYSA-N 0 0 200.241 2.007 50 30 BEEARN C=C(C)C[C@@H](C)C(=O)Nc1cnc2nccn2c1 ZINC000585127855 972160692 /nfs/dbraw/zinc/16/06/92/972160692.db2.gz LFKJLMIWNQBEOY-SNVBAGLBSA-N 0 0 244.298 2.270 50 30 BEEARN C=C(C)C[C@H](C)C(=O)Nc1cnc2nccn2c1 ZINC000585127854 972161340 /nfs/dbraw/zinc/16/13/40/972161340.db2.gz LFKJLMIWNQBEOY-JTQLQIEISA-N 0 0 244.298 2.270 50 30 BEEARN C=C(C)C[C@@H](C)C(=O)NCC(C)(C)n1cccn1 ZINC000585128615 972161534 /nfs/dbraw/zinc/16/15/34/972161534.db2.gz HTVWKSRZSXMUMJ-GFCCVEGCSA-N 0 0 249.358 2.337 50 30 BEEARN C=CCNC(=O)C(C)(C)Nc1ccc(C)cc1 ZINC001506403553 988772465 /nfs/dbraw/zinc/77/24/65/988772465.db2.gz QBIOOLCXCHBHLH-UHFFFAOYSA-N 0 0 232.327 2.488 50 30 BEEARN O=C(C=CNc1cccnc1)C(F)(F)F ZINC000012524018 989151307 /nfs/dbraw/zinc/15/13/07/989151307.db2.gz LKKNTTDSIMZFIG-HYXAFXHYSA-N 0 0 216.162 2.139 50 30 BEEARN Cc1cccc(C)c1OCCN(C)CC#N ZINC000104959434 136215087 /nfs/dbraw/zinc/21/50/87/136215087.db2.gz SNYTXGFHIMZIHV-UHFFFAOYSA-N 0 0 218.300 2.138 50 30 BEEARN Cc1cc(Cl)ccc1-n1ncc(C#N)c1N ZINC000032106100 178064806 /nfs/dbraw/zinc/06/48/06/178064806.db2.gz XGCXZVXXHSYIPG-UHFFFAOYSA-N 0 0 232.674 2.288 50 30 BEEARN CN(C)/C=C(\N=C(C#N)C#N)c1ccccc1 ZINC000039931123 361747586 /nfs/dbraw/zinc/74/75/86/361747586.db2.gz GZOAJWACTLOWMK-RAXLEYEMSA-N 0 0 224.267 2.035 50 30 BEEARN CC1(C)CC(=O)c2ccc(C#N)cc2O1 ZINC000196268305 398247626 /nfs/dbraw/zinc/24/76/26/398247626.db2.gz CDRFBUBCMVKJFC-UHFFFAOYSA-N 0 0 201.225 2.302 50 30 in-vitro BEEARN Cc1ccc(NC(=O)N[C@H](C)CC#N)s1 ZINC000097163227 398249790 /nfs/dbraw/zinc/24/97/90/398249790.db2.gz ZPUVMALAAOCFGE-SSDOTTSWSA-N 0 0 223.301 2.480 50 30 BEEARN CC[C@@]1(c2ccccc2F)O[C@@H]1C(=O)OC ZINC000168209295 538945009 /nfs/dbraw/zinc/94/50/09/538945009.db2.gz HDFIRINCEXGTNX-PWSUYJOCSA-N 0 0 224.231 2.003 50 30 BEEARN Cc1nnc(SCC#N)n1-c1ccc(C)cc1 ZINC000006820211 178346071 /nfs/dbraw/zinc/34/60/71/178346071.db2.gz INKOCYVZOGPOGM-UHFFFAOYSA-N 0 0 244.323 2.500 50 30 BEEARN COC(=O)[C@@]1(C)O[C@@]1(C)c1cccc(C)c1 ZINC000203647752 538952589 /nfs/dbraw/zinc/95/25/89/538952589.db2.gz DNHFMRWYJQXSLM-QWHCGFSZSA-N 0 0 220.268 2.172 50 30 BEEARN CCC(CC)NC(=O)COc1ccccc1C#N ZINC000003445241 168377075 /nfs/dbraw/zinc/37/70/75/168377075.db2.gz CAXJILQYDOWRLD-UHFFFAOYSA-N 0 0 246.310 2.242 50 30 BEEARN C=CCn1c2ccccc2nc1[C@H](C)O ZINC000000218830 342680219 /nfs/dbraw/zinc/68/02/19/342680219.db2.gz WILMIIQJYNQBSA-VIFPVBQESA-N 0 0 202.257 2.276 50 30 BEEARN O=C1CS[C@@H](c2ccc(Cl)cc2)N1O ZINC000000533286 342689453 /nfs/dbraw/zinc/68/94/53/342689453.db2.gz LKGMTHYIEKVPFB-VIFPVBQESA-N 0 0 229.688 2.303 50 30 BEEARN COC(=O)[C@H](C)[C@H](c1ccccc1)C(C#N)C#N ZINC000002025501 342714625 /nfs/dbraw/zinc/71/46/25/342714625.db2.gz NMBCLOZIJOOOOB-ZWNOBZJWSA-N 0 0 242.278 2.243 50 30 BEEARN CC(C)(C)OC(=O)N1CCCC[C@@H]1C#N ZINC000002385976 342719797 /nfs/dbraw/zinc/71/97/97/342719797.db2.gz LKAJZBMOVZIKHA-SECBINFHSA-N 0 0 210.277 2.300 50 30 BEEARN O=[N+]([O-])c1ccccc1N=NCc1cccnc1 ZINC000004178085 342743360 /nfs/dbraw/zinc/74/33/60/342743360.db2.gz RKFPOAGAQOLQAF-NTEUORMPSA-N 0 0 242.238 2.436 50 30 BEEARN CC(C)(C)OC(=O)NC1(C=O)CCCC1 ZINC000002541437 342723506 /nfs/dbraw/zinc/72/35/06/342723506.db2.gz PJHYKFQYQMRNJR-UHFFFAOYSA-N 0 0 213.277 2.023 50 30 BEEARN Cn1c(C=O)ccc1[C@H](C#N)c1ccccc1C#N ZINC000002578158 342725447 /nfs/dbraw/zinc/72/54/47/342725447.db2.gz UXRGLPSBROLBFD-CQSZACIVSA-N 0 0 249.273 2.365 50 30 BEEARN C#CCOc1c(Cl)cc(/C=N/O)cc1OC ZINC000002989469 342729230 /nfs/dbraw/zinc/72/92/30/342729230.db2.gz OUWRHUPJNGGXOW-NTUHNPAUSA-N 0 0 239.658 2.169 50 30 BEEARN CCc1c(C)n([C@H](CC)/C(C)=N/O)c(C)[n+]1[O-] ZINC000005470397 342764568 /nfs/dbraw/zinc/76/45/68/342764568.db2.gz QJASJSIEQCIAMI-KAQJVSAMSA-N 0 0 239.319 2.102 50 30 BEEARN N#CCCN(C(=O)NC1CCCCC1)C1CC1 ZINC000042249040 342766370 /nfs/dbraw/zinc/76/63/70/342766370.db2.gz AHHGLTLSNNTSLI-UHFFFAOYSA-N 0 0 235.331 2.407 50 30 BEEARN CN1C(=O)S/C(=C\c2ccc(C#N)cc2)C1=O ZINC000005684062 342768395 /nfs/dbraw/zinc/76/83/95/342768395.db2.gz AJFMQVZLNVTZCL-POHAHGRESA-N 0 0 244.275 2.224 50 30 BEEARN C#C[C@@H](OC(=O)c1cccc(N(C)C)c1)C1CC1 ZINC000170617324 361886409 /nfs/dbraw/zinc/88/64/09/361886409.db2.gz NCHFZELESGSQAN-CQSZACIVSA-N 0 0 243.306 2.321 50 30 BEEARN CC(=O)c1c(C)[nH]c(C(=O)OCCCC#N)c1C ZINC000009883537 361966723 /nfs/dbraw/zinc/96/67/23/361966723.db2.gz MKWJKIYSIXHPDU-UHFFFAOYSA-N 0 0 248.282 2.295 50 30 BEEARN CC[C@@]1(c2ccc(F)cc2)O[C@@H]1C(=O)OC ZINC000059442549 539014049 /nfs/dbraw/zinc/01/40/49/539014049.db2.gz YLJFJWKYWZFVDN-PWSUYJOCSA-N 0 0 224.231 2.003 50 30 BEEARN Cc1sc2[nH]c(CS)nc(=O)c2c1C ZINC000012410075 342851794 /nfs/dbraw/zinc/85/17/94/342851794.db2.gz ZMMAWPLHYLKABI-UHFFFAOYSA-N 0 0 226.326 2.031 50 30 BEEARN CN=C(Nc1cc(C)no1)c1ccccc1 ZINC000012504977 342852645 /nfs/dbraw/zinc/85/26/45/342852645.db2.gz MOSWWFHZRNXUOV-UHFFFAOYSA-N 0 0 215.256 2.281 50 30 BEEARN Cc1ccc(CNC(=S)N(C)C)cc1 ZINC000013659144 342869485 /nfs/dbraw/zinc/86/94/85/342869485.db2.gz KDZGLGGNXGTKFP-UHFFFAOYSA-N 0 0 208.330 2.342 50 30 BEEARN C[C@H](CCO)Nc1ccc(C#N)c(Cl)c1 ZINC000077226164 398307137 /nfs/dbraw/zinc/30/71/37/398307137.db2.gz FGFCXWHOHGRYBH-MRVPVSSYSA-N 0 0 224.691 2.394 50 30 BEEARN CC(C)(C)OC(=O)COc1ccccc1C#N ZINC000014007288 342875629 /nfs/dbraw/zinc/87/56/29/342875629.db2.gz LJEWIHUKPMGDPW-UHFFFAOYSA-N 0 0 233.267 2.279 50 30 BEEARN O=C1CSC(=NN=Cc2ccc(F)cc2)N1 ZINC000254573831 398319559 /nfs/dbraw/zinc/31/95/59/398319559.db2.gz ZVDGUFJKSDBCDL-UHFFFAOYSA-N 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CC1(C)OCCC(=O)C1(CCC#N)CCC#N ZINC000002278812 187245292 /nfs/dbraw/zinc/24/52/92/187245292.db2.gz QYLOWEKWGQJEBW-UHFFFAOYSA-N 0 0 234.299 2.348 50 30 BEEARN CCCN(C)[C@H](C(=O)OC)c1ccc(C#N)cc1 ZINC000072292465 343192530 /nfs/dbraw/zinc/19/25/30/343192530.db2.gz NTBSSVKXFXXBEY-ZDUSSCGKSA-N 0 0 246.310 2.114 50 30 BEEARN Cc1nccc(CNc2cccc(F)c2C#N)n1 ZINC000048346662 343249894 /nfs/dbraw/zinc/24/98/94/343249894.db2.gz UIFJPOYKJHDVEB-UHFFFAOYSA-N 0 0 242.257 2.408 50 30 BEEARN N#Cc1c[n-]c2ccc(Br)cc2c1=O ZINC000019429787 187251738 /nfs/dbraw/zinc/25/17/38/187251738.db2.gz HEKLYXFAPJNHEX-UHFFFAOYSA-N 0 0 249.067 2.162 50 30 BEEARN O=C1NCCCC1=NNc1ccc(Cl)cc1 ZINC000036427460 343318793 /nfs/dbraw/zinc/31/87/93/343318793.db2.gz CLMKXPFKQHSMCA-GDNBJRDFSA-N 0 0 237.690 2.018 50 30 BEEARN C/C(=N\O)c1cc(Br)ccc1O ZINC000036456841 343319083 /nfs/dbraw/zinc/31/90/83/343319083.db2.gz GGRZFWDSJRGFPI-BJMVGYQFSA-N 0 0 230.061 2.353 50 30 BEEARN COc1cncc(C#N)c1NC(=O)OC(C)(C)C ZINC000035270439 187258297 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212.252 2.448 50 30 in-vitro BEEARN C=CCNC(=S)Nc1ccc2nccnc2c1 ZINC000005050827 355355070 /nfs/dbraw/zinc/35/50/70/355355070.db2.gz FNKQIEMBOWHONC-UHFFFAOYSA-N 0 0 244.323 2.102 50 30 BEEARN NC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004348144 181200246 /nfs/dbraw/zinc/20/02/46/181200246.db2.gz FOBJABJCODOMEO-UHFFFAOYSA-N 0 0 213.052 2.355 50 30 BEEARN C=C(C)Cn1c2ccccc2nc1CCO ZINC000008786054 355729185 /nfs/dbraw/zinc/72/91/85/355729185.db2.gz NBGVEMIERMNFII-UHFFFAOYSA-N 0 0 216.284 2.147 50 30 BEEARN C=C(C)CN(C)c1ccc(-c2nc(C)no2)cn1 ZINC000012053223 355834771 /nfs/dbraw/zinc/83/47/71/355834771.db2.gz KQKMNOCVGBTZHP-UHFFFAOYSA-N 0 0 244.298 2.452 50 30 BEEARN C=CCn1c(=O)c2sccc2[n-]c1=S ZINC000012504964 355839588 /nfs/dbraw/zinc/83/95/88/355839588.db2.gz IGFHWSNDYCOUBD-UHFFFAOYSA-N 0 0 224.310 2.307 50 30 BEEARN C=C1C(=O)O[C@@]23[C@@H]4O[C@]4(C)CC[C@H]2[C@H](C)CC[C@@H]13 ZINC000015414614 355877431 /nfs/dbraw/zinc/87/74/31/355877431.db2.gz QWQSMEDUZQDVLA-RZBYJSCQSA-N 0 0 248.322 2.452 50 30 biogenic BEEARN CC[C@@H](O)C#C[C@@](C)(O)CCC=C(C)C ZINC000002077741 355915758 /nfs/dbraw/zinc/91/57/58/355915758.db2.gz MFUMAMONCVKBLU-OLZOCXBDSA-N 0 0 210.317 2.258 50 30 BEEARN C=CCn1c(SCO)nnc1-c1ccccc1 ZINC000000376905 355894486 /nfs/dbraw/zinc/89/44/86/355894486.db2.gz OJJBACFBHRFSNB-UHFFFAOYSA-N 0 0 247.323 2.173 50 30 BEEARN C=CCc1cc2c(c(OC)c1OC)OCO2 ZINC000000057585 191943018 /nfs/dbraw/zinc/94/30/18/191943018.db2.gz LIKYNOPXHGPMIH-UHFFFAOYSA-N 0 0 222.240 2.161 50 30 endogenous,in-man BEEARN CC(=O)N[C@@H](C#N)[C@@H]1CCCc2ccc(C)cc21 ZINC000045027510 356372190 /nfs/dbraw/zinc/37/21/90/356372190.db2.gz VWJPVPAIZOVZSQ-HIFRSBDPSA-N 0 0 242.322 2.443 50 30 BEEARN C[C@@H](C#N)Sc1nncn1-c1ccccc1F ZINC000006129255 356383807 /nfs/dbraw/zinc/38/38/07/356383807.db2.gz SENCQCKFTCQMLU-QMMMGPOBSA-N 0 0 248.286 2.411 50 30 BEEARN CC1(C)CN(Cc2cc(C#N)ccc2F)CCO1 ZINC000035248239 356425338 /nfs/dbraw/zinc/42/53/38/356425338.db2.gz CSZUBUURGJUAPS-UHFFFAOYSA-N 0 0 248.301 2.308 50 30 BEEARN COc1cc(Br)c(C#N)cc1OC ZINC000006180619 356667542 /nfs/dbraw/zinc/66/75/42/356667542.db2.gz BCLBFUAPLHUFET-UHFFFAOYSA-N 0 0 242.072 2.338 50 30 BEEARN CCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)s1 ZINC000084324601 538531248 /nfs/dbraw/zinc/53/12/48/538531248.db2.gz ZXSNFFZPGJDJMU-ONGXEEELSA-N 0 0 226.297 2.234 50 30 BEEARN COC(=O)[C@]1(C)O[C@]1(C)c1ccc(C)cc1 ZINC000085658000 538544016 /nfs/dbraw/zinc/54/40/16/538544016.db2.gz OUPFXOVLUFPOGY-OLZOCXBDSA-N 0 0 220.268 2.172 50 30 BEEARN CCOC(=O)[C@]1(CC)OC1(CC)CC ZINC000086166126 538552932 /nfs/dbraw/zinc/55/29/32/538552932.db2.gz JOZVTSQBYKXGLW-NSHDSACASA-N 0 0 200.278 2.287 50 30 BEEARN CCOC(=O)[C@H]1O[C@]1(C)c1ccccc1C ZINC000084324643 538530150 /nfs/dbraw/zinc/53/01/50/538530150.db2.gz BPEPZCSHFUUUDI-DGCLKSJQSA-N 0 0 220.268 2.172 50 30 BEEARN N#Cc1cccc(C(=O)OCC[C@H]2CCCO2)c1 ZINC000075094504 356818996 /nfs/dbraw/zinc/81/89/96/356818996.db2.gz GGCRINCKOIJFJH-CYBMUJFWSA-N 0 0 245.278 2.284 50 30 BEEARN C#CCNC(=O)N1C[C@@H](C)Cc2ccccc21 ZINC000075128049 356868088 /nfs/dbraw/zinc/86/80/88/356868088.db2.gz CKEXAPBHZBJBOO-NSHDSACASA-N 0 0 228.295 2.028 50 30 BEEARN Cc1ccc(NC(=O)NC[C@@H](C)C#N)c(F)c1 ZINC000075109155 356841069 /nfs/dbraw/zinc/84/10/69/356841069.db2.gz VETDHRATOKITBR-VIFPVBQESA-N 0 0 235.262 2.415 50 30 BEEARN O=CCOc1ccccc1OCC(F)(F)F ZINC000168868304 357489070 /nfs/dbraw/zinc/48/90/70/357489070.db2.gz XLEJUPBJXSNAGP-UHFFFAOYSA-N 0 0 234.173 2.205 50 30 BEEARN Cc1nc(C#N)c(-n2cnc3ccccc32)o1 ZINC000035671879 358088499 /nfs/dbraw/zinc/08/84/99/358088499.db2.gz YGUGFWYNMDKOCA-UHFFFAOYSA-N 0 0 224.223 2.194 50 30 BEEARN C=CC(C)(C)C(=O)NC1CC(F)(F)C1 ZINC000296554272 358988937 /nfs/dbraw/zinc/98/89/37/358988937.db2.gz CAURCFCCPOZZLN-UHFFFAOYSA-N 0 0 203.232 2.113 50 30 BEEARN Cc1nn(-c2ccc(C)c(C)c2)c(N)c1C#N ZINC000604941579 359484139 /nfs/dbraw/zinc/48/41/39/359484139.db2.gz KGSKLJNADCXLBA-UHFFFAOYSA-N 0 0 226.283 2.251 50 30 BEEARN N#CCc1ccnc(C(F)(F)F)c1F ZINC000238556725 361150454 /nfs/dbraw/zinc/15/04/54/361150454.db2.gz DCCXOJQZNQAXPI-UHFFFAOYSA-N 0 0 204.126 2.306 50 30 BEEARN CN(C)C=Nc1nnc(-c2ccccc2)s1 ZINC000252591874 363954570 /nfs/dbraw/zinc/95/45/70/363954570.db2.gz BCLIWPQLLCINIF-UHFFFAOYSA-N 0 0 232.312 2.427 50 30 BEEARN CC(Nc1ccccc1)=C1C(=O)C=C(C)OC1=O ZINC000252626190 364335426 /nfs/dbraw/zinc/33/54/26/364335426.db2.gz QYALGVBQICYURL-ZDUSSCGKSA-N 0 0 243.262 2.425 50 30 BEEARN COc1ccc2c(c1)CCC[C@]21O[C@H]1C#N ZINC000309509369 541364373 /nfs/dbraw/zinc/36/43/73/541364373.db2.gz SBFICJZORPHESX-STQMWFEESA-N 0 0 215.252 2.149 50 30 BEEARN COc1ccc2c(c1)CCC[C@@]21O[C@H]1C#N ZINC000309509367 541364414 /nfs/dbraw/zinc/36/44/14/541364414.db2.gz SBFICJZORPHESX-QWHCGFSZSA-N 0 0 215.252 2.149 50 30 BEEARN Cc1c(C#N)c(N)[nH]c1Cc1ccccc1 ZINC000012372012 370855942 /nfs/dbraw/zinc/85/59/42/370855942.db2.gz BWAUXRJLNREQCA-UHFFFAOYSA-N 0 0 211.268 2.368 50 30 BEEARN COc1ccc(-c2cc(C#N)ncn2)cc1 ZINC000409436697 369976905 /nfs/dbraw/zinc/97/69/05/369976905.db2.gz WHBLGLSOFHGZBT-UHFFFAOYSA-N 0 0 211.224 2.024 50 30 BEEARN N#Cc1cc([N+](=O)[O-])ccc1NC1CC1 ZINC000008702999 370355804 /nfs/dbraw/zinc/35/58/04/370355804.db2.gz GLERGCQGOPMYNX-UHFFFAOYSA-N 0 0 203.201 2.041 50 30 BEEARN C#CC[C@@H](OC(=O)c1cc(C)nn1CC)C1CC1 ZINC000079024018 371173866 /nfs/dbraw/zinc/17/38/66/371173866.db2.gz TZHRMFQAGONKBY-CYBMUJFWSA-N 0 0 246.310 2.170 50 30 BEEARN C=CCNc1nc(C)c(C(C)=O)cc1C#N ZINC000020218924 371246144 /nfs/dbraw/zinc/24/61/44/371246144.db2.gz NQVSFGBLPRFADC-UHFFFAOYSA-N 0 0 215.256 2.062 50 30 BEEARN Cc1c(C#N)c(N)sc1C(=O)OC(C)C ZINC000002576181 371596332 /nfs/dbraw/zinc/59/63/32/371596332.db2.gz GEANAYPMVNELBY-UHFFFAOYSA-N 0 0 224.285 2.076 50 30 BEEARN Cc1occc1-c1nnc(SCC#N)o1 ZINC000003343923 371964060 /nfs/dbraw/zinc/96/40/60/371964060.db2.gz UYOSOTFIUMBGCL-UHFFFAOYSA-N 0 0 221.241 2.254 50 30 BEEARN N#CCSc1ncnc2ccccc21 ZINC000003490768 372005609 /nfs/dbraw/zinc/00/56/09/372005609.db2.gz YGTKOIRBAFXPTK-UHFFFAOYSA-N 0 0 201.254 2.245 50 30 BEEARN Cc1c(C)n(Cc2ccco2)c(N)c1C#N ZINC000004205572 372165930 /nfs/dbraw/zinc/16/59/30/372165930.db2.gz SVPIRBHUVULZRF-UHFFFAOYSA-N 0 0 215.256 2.200 50 30 BEEARN CCc1nc(COc2ccc(C#N)cc2F)no1 ZINC000134293004 372192300 /nfs/dbraw/zinc/19/23/00/372192300.db2.gz ZPKISMGILWCCAA-UHFFFAOYSA-N 0 0 247.229 2.222 50 30 BEEARN Cc1csc(CCNc2ncccc2C#N)n1 ZINC000040071566 373102497 /nfs/dbraw/zinc/10/24/97/373102497.db2.gz OKOZVZDZDCFADG-UHFFFAOYSA-N 0 0 244.323 2.373 50 30 BEEARN O=C(NCC#Cc1ccccc1)NC1CCCC1 ZINC000032809078 182120957 /nfs/dbraw/zinc/12/09/57/182120957.db2.gz AIGNNKWWCSONQD-UHFFFAOYSA-N 0 0 242.322 2.280 50 30 BEEARN O=C(NO)c1cc(Cl)cc(Cl)c1 ZINC000006270351 182280617 /nfs/dbraw/zinc/28/06/17/182280617.db2.gz CTURQMWEQBFFNM-UHFFFAOYSA-N 0 0 206.028 2.112 50 30 BEEARN CCCCn1nnc2cc(C#N)ccc21 ZINC000095217987 169040640 /nfs/dbraw/zinc/04/06/40/169040640.db2.gz NBRSBMDPPDQTNK-UHFFFAOYSA-N 0 0 200.245 2.103 50 30 BEEARN O[C@@H](C#Cc1ccccn1)c1cccs1 ZINC000000200846 183172293 /nfs/dbraw/zinc/17/22/93/183172293.db2.gz GHWRCWIUDGUIKF-NSHDSACASA-N 0 0 215.277 2.228 50 30 BEEARN [O-]c1ccc(O)cc1[S+]1CCCCC1 ZINC000004084825 183276279 /nfs/dbraw/zinc/27/62/79/183276279.db2.gz GAPVNDNRCHSRSI-UHFFFAOYSA-O 0 0 211.306 2.259 50 30 BEEARN CCCN(CCC)C1=CC(=O)C(C)=CC1=O ZINC000003187764 169147168 /nfs/dbraw/zinc/14/71/68/169147168.db2.gz LRAFSZJCUXKMCW-UHFFFAOYSA-N 0 0 221.300 2.090 50 30 BEEARN Oc1ccccc1CN=Nc1nccs1 ZINC000004038835 183300646 /nfs/dbraw/zinc/30/06/46/183300646.db2.gz AQJOOQHNAFGZEL-KPKJPENVSA-N 0 0 219.269 2.295 50 30 BEEARN CCCOC(=O)c1ccc(NC(=O)CC#N)cc1 ZINC000005469161 169300906 /nfs/dbraw/zinc/30/09/06/169300906.db2.gz NETZXKZMNPHYCH-UHFFFAOYSA-N 0 0 246.266 2.106 50 30 BEEARN CCCNc1nc(C)c(C(C)=O)cc1C#N ZINC000020218933 169296198 /nfs/dbraw/zinc/29/61/98/169296198.db2.gz QXQMJUPZPGDDMP-UHFFFAOYSA-N 0 0 217.272 2.286 50 30 BEEARN CCCSCC(=O)O[C@@H]1CC[C@@H](C#N)C1 ZINC000089960405 169339751 /nfs/dbraw/zinc/33/97/51/169339751.db2.gz KZHJXELGCYVBBN-NXEZZACHSA-N 0 0 227.329 2.365 50 30 BEEARN CC(C)(C)OC(=O)N1CC[C@H](CS)C1 ZINC000060080437 166653016 /nfs/dbraw/zinc/65/30/16/166653016.db2.gz DIWNPKSWGAEEQS-QMMMGPOBSA-N 0 0 217.334 2.173 50 30 BEEARN CC(C)(C)OC(=O)N[C@@H](C=O)c1ccccc1 ZINC000002572352 166665134 /nfs/dbraw/zinc/66/51/34/166665134.db2.gz PEVGKAAGTGDOGA-NSHDSACASA-N 0 0 235.283 2.451 50 30 BEEARN O/N=C/c1ccc(Br)nc1Cl ZINC000035270515 383847790 /nfs/dbraw/zinc/84/77/90/383847790.db2.gz SQQIXMTXOUWODS-YCRREMRBSA-N 0 0 235.468 2.306 50 30 BEEARN CC(=O)c1sc(NC(C)C)c(C#N)c1N ZINC000035323897 383851542 /nfs/dbraw/zinc/85/15/42/383851542.db2.gz XAJDWPWCDMQHSZ-UHFFFAOYSA-N 0 0 223.301 2.225 50 30 BEEARN Cc1ccc(S(=O)(=O)OCC(C)C)cc1 ZINC000001752819 383933013 /nfs/dbraw/zinc/93/30/13/383933013.db2.gz QIMRPGAQCKHRKB-UHFFFAOYSA-N 0 0 228.313 2.356 50 30 BEEARN C=CCOc1ccccc1OC[C@@H]1CO1 ZINC000002564772 383996044 /nfs/dbraw/zinc/99/60/44/383996044.db2.gz FZONULHLKBOHHY-JTQLQIEISA-N 0 0 206.241 2.029 50 30 BEEARN C[C@]1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1 ZINC000003913037 384033912 /nfs/dbraw/zinc/03/39/12/384033912.db2.gz KBAIZDIRTZZBAQ-SNVBAGLBSA-N 0 0 245.200 2.433 50 30 BEEARN CO/N=C/c1cc([N+](=O)[O-])ccc1Cl ZINC000004050799 384039479 /nfs/dbraw/zinc/03/94/79/384039479.db2.gz LJGMLARXYUJGNH-BJMVGYQFSA-N 0 0 214.608 2.229 50 30 BEEARN CCCN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004976058 384091546 /nfs/dbraw/zinc/09/15/46/384091546.db2.gz NFQHZOZOFGDSIN-BJMVGYQFSA-N 0 0 238.203 2.311 50 30 BEEARN C[C@@](O)(CNc1ccc(C#N)cn1)C1CCCC1 ZINC000071904257 384141791 /nfs/dbraw/zinc/14/17/91/384141791.db2.gz TWHJXNKUMSZSML-CQSZACIVSA-N 0 0 245.326 2.306 50 30 BEEARN C=CCOc1c(C)c(O)cc(C)c1C(=O)OC ZINC000003004195 384265251 /nfs/dbraw/zinc/26/52/51/384265251.db2.gz IFKJTBJOBVVIER-UHFFFAOYSA-N 0 0 236.267 2.360 50 30 biogenic BEEARN Cc1ccc(C(=O)OCC#N)cc1-n1cccc1 ZINC000011491622 384285654 /nfs/dbraw/zinc/28/56/54/384285654.db2.gz IMJSRRRCMWOXTJ-UHFFFAOYSA-N 0 0 240.262 2.466 50 30 BEEARN C#Cc1cccnc1N1C[C@H](C)O[C@@H](C2CC2)C1 ZINC000408523486 384290309 /nfs/dbraw/zinc/29/03/09/384290309.db2.gz KKXMDFOITRDDSX-SMDDNHRTSA-N 0 0 242.322 2.067 50 30 BEEARN C#Cc1cccnc1N1C[C@@H](C2CC2)O[C@@H](C)C1 ZINC000408523484 384290941 /nfs/dbraw/zinc/29/09/41/384290941.db2.gz KKXMDFOITRDDSX-FZMZJTMJSA-N 0 0 242.322 2.067 50 30 BEEARN N#C[C@@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000011894283 384302455 /nfs/dbraw/zinc/30/24/55/384302455.db2.gz LGPAFAXFONLPFD-ZETCQYMHSA-N 0 0 238.649 2.356 50 30 BEEARN C[C@@H](C#N)N1CCC([C@@H](O)c2ccccc2)CC1 ZINC000097085848 384325389 /nfs/dbraw/zinc/32/53/89/384325389.db2.gz AANDWPDBTBKSLB-WFASDCNBSA-N 0 0 244.338 2.344 50 30 BEEARN C[NH+](C)CCCCCCCCC(=O)/C=N/[O-] ZINC000012650595 384331634 /nfs/dbraw/zinc/33/16/34/384331634.db2.gz ZGVASHKGRBMDIQ-ACCUITESSA-N 0 0 228.336 2.308 50 30 BEEARN COc1cc(/C=N/O)ccc1OC(F)F ZINC000095917767 384408401 /nfs/dbraw/zinc/40/84/01/384408401.db2.gz ZBRAYHQANBMXJA-LFYBBSHMSA-N 0 0 217.171 2.105 50 30 BEEARN COC(=O)C(C)(C)c1ccc(C#N)cc1 ZINC000098178809 384499988 /nfs/dbraw/zinc/49/99/88/384499988.db2.gz FFCALCDCZITJBM-UHFFFAOYSA-N 0 0 203.241 2.009 50 30 BEEARN O=C1c2ccccc2C(=O)C(NC2CC2)=C1Cl ZINC000100198845 384621525 /nfs/dbraw/zinc/62/15/25/384621525.db2.gz OFILXJSKEWNQAA-UHFFFAOYSA-N 0 0 247.681 2.268 50 30 BEEARN CC(C)(C)NC=C1C(=O)CC(C)(C)CC1=O ZINC000100319653 384633505 /nfs/dbraw/zinc/63/35/05/384633505.db2.gz ZUZAAQQJKNNIIC-UHFFFAOYSA-N 0 0 223.316 2.217 50 30 BEEARN C[C@H](CC#N)N(C)c1nccc(C(F)(F)F)n1 ZINC000081586214 384625117 /nfs/dbraw/zinc/62/51/17/384625117.db2.gz NNSPQLUCMNSWQN-SSDOTTSWSA-N 0 0 244.220 2.234 50 30 BEEARN Cc1nn(C)cc1[C@H](C#N)N1N=C(C)CC1(C)C ZINC000004751499 384698576 /nfs/dbraw/zinc/69/85/76/384698576.db2.gz NRQCERCKZPATAV-LBPRGKRZSA-N 0 0 245.330 2.153 50 30 BEEARN O/N=C1C(=C\c2ccccc2O)\N2CCC\1CC2 ZINC000100469520 384748564 /nfs/dbraw/zinc/74/85/64/384748564.db2.gz HVIGZAALJBBNCY-UXIXBDGISA-N 0 0 244.294 2.289 50 30 BEEARN Cn1ncnc1NC(=O)C=Cc1ccc(F)cc1 ZINC000084304024 384758697 /nfs/dbraw/zinc/75/86/97/384758697.db2.gz OKYWKPOBORNQGS-QPJJXVBHSA-N 0 0 246.245 2.256 50 30 BEEARN COC(=O)C(C)=NNc1ccc(Cl)cc1 ZINC000085389408 384768976 /nfs/dbraw/zinc/76/89/76/384768976.db2.gz LCRYMLJTJBKPSA-KPKJPENVSA-N 0 0 226.663 2.301 50 30 BEEARN C=CCNc1ccc(C(=O)NC(C)C)cc1 ZINC000089104194 384787610 /nfs/dbraw/zinc/78/76/10/384787610.db2.gz UQYFIRKHTJEBNZ-UHFFFAOYSA-N 0 0 218.300 2.423 50 30 BEEARN N#CCN1CCC[C@H]1c1ccc2c(c1)OCCO2 ZINC000026480940 384877340 /nfs/dbraw/zinc/87/73/40/384877340.db2.gz KPYQJKCDZCNJJI-LBPRGKRZSA-N 0 0 244.294 2.118 50 30 BEEARN CNC(=S)NCc1ccc2[nH]c(C)cc2c1 ZINC000013878811 384959183 /nfs/dbraw/zinc/95/91/83/384959183.db2.gz AVSYIFBHGVDRBW-UHFFFAOYSA-N 0 0 233.340 2.482 50 30 BEEARN CCc1ccc(C(=O)N(CC#N)C2CC2)cc1 ZINC000058330999 384996526 /nfs/dbraw/zinc/99/65/26/384996526.db2.gz DIZWNIIWCMMJSI-UHFFFAOYSA-N 0 0 228.295 2.377 50 30 BEEARN CCCCOC(=O)Nc1ncc([N+](=O)[O-])s1 ZINC000005951517 385052195 /nfs/dbraw/zinc/05/21/95/385052195.db2.gz WLFKRLGPQVLYMM-UHFFFAOYSA-N 0 0 245.260 2.414 50 30 BEEARN C=CCO[C@@H](C)CC(C)(C)OC(C)=O ZINC000004728628 385140362 /nfs/dbraw/zinc/14/03/62/385140362.db2.gz PJQRXKYABKWGTO-VIFPVBQESA-N 0 0 200.278 2.309 50 30 BEEARN Cc1noc(C)c1C(=O)Nc1sccc1C#N ZINC000014626509 385147258 /nfs/dbraw/zinc/14/72/58/385147258.db2.gz LLVDCNFPOUQSPU-UHFFFAOYSA-N 0 0 247.279 2.477 50 30 BEEARN CO[C@@H](C)CCOC(=O)c1ccc(C#N)cc1 ZINC000096442897 385169378 /nfs/dbraw/zinc/16/93/78/385169378.db2.gz BKWKQJGEWWBFEB-JTQLQIEISA-N 0 0 233.267 2.140 50 30 BEEARN C[C@H](C#N)CNc1ncc([N+](=O)[O-])cc1Cl ZINC000096449420 385170815 /nfs/dbraw/zinc/17/08/15/385170815.db2.gz JMETWVKYDUJXEG-ZCFIWIBFSA-N 0 0 240.650 2.215 50 30 BEEARN C=C(C)COc1ncc(C)cc1[N+](=O)[O-] ZINC000096451059 385175711 /nfs/dbraw/zinc/17/57/11/385175711.db2.gz PSEMWOQNVWNRHP-UHFFFAOYSA-N 0 0 208.217 2.253 50 30 BEEARN CSC1=N/C(=C\c2cccn2C)C(=O)S1 ZINC000015016287 385581693 /nfs/dbraw/zinc/58/16/93/385581693.db2.gz 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50 30 BEEARN Cc1cc(C)c(NC(=O)CC#N)c(C)c1 ZINC000000143751 187244272 /nfs/dbraw/zinc/24/42/72/187244272.db2.gz WFTLXUGEGQVHGM-UHFFFAOYSA-N 0 0 202.257 2.464 50 30 BEEARN N#CCCN(CCC#N)C(=O)C1CCCCC1 ZINC000004696316 187246974 /nfs/dbraw/zinc/24/69/74/187246974.db2.gz SJHYFSYABDFNFN-UHFFFAOYSA-N 0 0 233.315 2.223 50 30 BEEARN N#CCO/N=C(\c1ccccc1)c1ccncc1 ZINC000004948994 187247795 /nfs/dbraw/zinc/24/77/95/187247795.db2.gz LDVAQBDXXLZTQM-SAPNQHFASA-N 0 0 237.262 2.374 50 30 BEEARN CC[C@@H](CC#N)NC(=O)c1ccoc1Cl ZINC000192392065 136275724 /nfs/dbraw/zinc/27/57/24/136275724.db2.gz YBLDOJJGCGVGDO-ZETCQYMHSA-N 0 0 226.663 2.355 50 30 BEEARN C[C@@H]1C[C@@H]1C(=O)Nc1ccccc1C#N ZINC000006699278 187248315 /nfs/dbraw/zinc/24/83/15/187248315.db2.gz OXEUXVRZKNCSAM-SCZZXKLOSA-N 0 0 200.241 2.153 50 30 BEEARN COc1cccc(C#CCOC(=O)[C@@H]2C[C@H]2C)c1 ZINC000072295172 343214371 /nfs/dbraw/zinc/21/43/71/343214371.db2.gz FLYJRNQUUMQLKO-BXUZGUMPSA-N 0 0 244.290 2.246 50 30 BEEARN C[C@H]1C[C@@H]1C(=O)Nc1ccccc1C#N ZINC000006699279 187248885 /nfs/dbraw/zinc/24/88/85/187248885.db2.gz OXEUXVRZKNCSAM-WPRPVWTQSA-N 0 0 200.241 2.153 50 30 BEEARN N#Cc1cccc(Cc2cnc(N)s2)c1 ZINC000012480522 187250619 /nfs/dbraw/zinc/25/06/19/187250619.db2.gz SKNZXODPOJPEHV-UHFFFAOYSA-N 0 0 215.281 2.188 50 30 BEEARN CC(C)[C@](C)(C#N)NC(=O)c1ccccc1F ZINC000032735993 343241368 /nfs/dbraw/zinc/24/13/68/343241368.db2.gz GFOFIXOWLXSUPW-ZDUSSCGKSA-N 0 0 234.274 2.494 50 30 BEEARN CC(C)[C@@](C)(C#N)NC(=O)c1ccccc1F ZINC000032735994 343241528 /nfs/dbraw/zinc/24/15/28/343241528.db2.gz GFOFIXOWLXSUPW-CYBMUJFWSA-N 0 0 234.274 2.494 50 30 BEEARN Cc1c(C#N)c(N)[nH]c1Cc1ccc(O)cc1 ZINC000012372011 187250347 /nfs/dbraw/zinc/25/03/47/187250347.db2.gz JYYPESRCNSYWKX-UHFFFAOYSA-N 0 0 227.267 2.073 50 30 BEEARN CCN1C(=O)CS/C1=N\CCc1ccccc1 ZINC000004991383 343273581 /nfs/dbraw/zinc/27/35/81/343273581.db2.gz FFGNQEPREVCPGE-YPKPFQOOSA-N 0 0 248.351 2.180 50 30 BEEARN CC(C)[C@H](CC=O)NC(=O)OC(C)(C)C ZINC000034619937 343276331 /nfs/dbraw/zinc/27/63/31/343276331.db2.gz OBWNQXOVRLYCEL-VIFPVBQESA-N 0 0 215.293 2.125 50 30 BEEARN C=C(Cl)CN[C@](C)(CCC)C(=O)OC ZINC000071910887 187260337 /nfs/dbraw/zinc/26/03/37/187260337.db2.gz WUTZPIJUYWMCQH-SNVBAGLBSA-N 0 0 219.712 2.060 50 30 BEEARN COC(=O)[C@H](C#N)c1ccc(Cl)cc1 ZINC000039366579 343389494 /nfs/dbraw/zinc/38/94/94/343389494.db2.gz PUUGLTAWMUIHBS-SECBINFHSA-N 0 0 209.632 2.120 50 30 BEEARN Cc1ncoc1C(=O)NC[C@H]1CCCSC1 ZINC000329337135 136365251 /nfs/dbraw/zinc/36/52/51/136365251.db2.gz PPFGYJRSPWPFKM-SECBINFHSA-N 0 0 240.328 2.431 50 30 BEEARN CC(C)COc1ccc(C#N)cc1C#N ZINC000038271604 187262454 /nfs/dbraw/zinc/26/24/54/187262454.db2.gz CTQZRQNRVCZKOE-UHFFFAOYSA-N 0 0 200.241 2.465 50 30 BEEARN C#CCN[C@@H](C)c1nc(C2CCCC2)no1 ZINC000097374561 166191096 /nfs/dbraw/zinc/19/10/96/166191096.db2.gz LCDCZOOUKUUSSB-VIFPVBQESA-N 0 0 219.288 2.011 50 30 BEEARN CCOc1ccc(/C=C/C(=O)[C@]2(C)CO2)cc1 ZINC000000517774 346958989 /nfs/dbraw/zinc/95/89/89/346958989.db2.gz NHRUZPOCBSDVRH-MRZGDXHCSA-N 0 0 232.279 2.457 50 30 biogenic BEEARN CCO/C=C/C(=O)c1ccc(C#N)cc1 ZINC000082545882 537806884 /nfs/dbraw/zinc/80/68/84/537806884.db2.gz ICKIIUKTKIVQTG-BQYQJAHWSA-N 0 0 201.225 2.291 50 30 BEEARN CNc1cc(C#N)nc(-c2ccccc2)n1 ZINC000063110838 187273764 /nfs/dbraw/zinc/27/37/64/187273764.db2.gz DXCQCHPKYNCNDM-UHFFFAOYSA-N 0 0 210.240 2.057 50 30 BEEARN COc1cc(C#N)ccc1OC(=O)c1ccoc1 ZINC000024472994 346976754 /nfs/dbraw/zinc/97/67/54/346976754.db2.gz VMPHYBVKGZOLKG-UHFFFAOYSA-N 0 0 243.218 2.379 50 30 BEEARN C=C1C(=O)O[C@@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@H](O)[C@H]12 ZINC000000526854 346977097 /nfs/dbraw/zinc/97/70/97/346977097.db2.gz YCGJWERFZRIVQQ-ZSTIDAEKSA-N 0 0 248.322 2.211 50 30 biogenic BEEARN N#CCN1CCSC[C@H]1c1ccccc1 ZINC000075139867 187277690 /nfs/dbraw/zinc/27/76/90/187277690.db2.gz JARNPXOENJYKCD-LBPRGKRZSA-N 0 0 218.325 2.300 50 30 BEEARN C=C(C)CN(CC)C(=O)c1cc(C(C)=O)cn1C ZINC000042034520 187355194 /nfs/dbraw/zinc/35/51/94/187355194.db2.gz MVPSTWMEOJXXPU-UHFFFAOYSA-N 0 0 248.326 2.266 50 30 BEEARN C=C(C)CN(C)C(=O)c1ccc(O)cc1F ZINC000155718416 344117237 /nfs/dbraw/zinc/11/72/37/344117237.db2.gz JJCHIVMJFRENNZ-UHFFFAOYSA-N 0 0 223.247 2.179 50 30 BEEARN C=C(C)[C@@H]1CC[C@H](C)O[C@H]1CN1CCOCC1 ZINC000033319395 344208995 /nfs/dbraw/zinc/20/89/95/344208995.db2.gz MICUGXWKYVNMTG-IHRRRGAJSA-N 0 0 239.359 2.078 50 30 BEEARN CC(C)/N=C1/SC[C@](C)(/C=N/O)S1 ZINC000100086687 187290393 /nfs/dbraw/zinc/29/03/93/187290393.db2.gz APMJQTKCTQKPFR-NXUWGPHLSA-N 0 0 218.347 2.450 50 30 BEEARN C#CC[C@@H](OC(=O)c1cocn1)C(C)(C)C ZINC000097165992 166204846 /nfs/dbraw/zinc/20/48/46/166204846.db2.gz VGCVNQFQHVNCDG-SNVBAGLBSA-N 0 0 221.256 2.269 50 30 BEEARN Cc1cnccc1-c1cnn([C@@H](C)C#N)c1 ZINC000600779709 344371711 /nfs/dbraw/zinc/37/17/11/344371711.db2.gz YQLRAGOMQFOAJI-JTQLQIEISA-N 0 0 212.256 2.338 50 30 BEEARN C#CC[C@H](C)OC(=O)c1ccncc1Cl ZINC000083789536 166206754 /nfs/dbraw/zinc/20/67/54/166206754.db2.gz JYXNLFKIWRYZRY-QMMMGPOBSA-N 0 0 223.659 2.304 50 30 BEEARN Cc1cc(C)n2c(nc3ccccc3c2=O)c1C#N ZINC000003192428 344655996 /nfs/dbraw/zinc/65/59/96/344655996.db2.gz IITOOKPVTJYHBT-UHFFFAOYSA-N 0 0 249.273 2.336 50 30 BEEARN CSc1nc2c(cc1C#N)C(=O)CCC2 ZINC000004860222 344742937 /nfs/dbraw/zinc/74/29/37/344742937.db2.gz XINVZSLYRJDJCC-UHFFFAOYSA-N 0 0 218.281 2.194 50 30 BEEARN C[C@H](C#N)Sc1nnc(-c2ccco2)n1C ZINC000004924244 344836751 /nfs/dbraw/zinc/83/67/51/344836751.db2.gz DROGMQCBAHXQQX-SSDOTTSWSA-N 0 0 234.284 2.079 50 30 BEEARN CCO/C=C/C(=O)c1cccc(C#N)c1 ZINC000069637379 537872107 /nfs/dbraw/zinc/87/21/07/537872107.db2.gz LMUJZCVLQPTLCD-VOTSOKGWSA-N 0 0 201.225 2.291 50 30 BEEARN CCOC(=O)[C@](C)(C#N)c1ncccc1Cl ZINC000126529432 345123645 /nfs/dbraw/zinc/12/36/45/345123645.db2.gz OKZSKNNTHDOGPE-LLVKDONJSA-N 0 0 238.674 2.079 50 30 BEEARN CCOc1ccc([C@]2(C)O[C@H]2C#N)cc1 ZINC000306156878 537908608 /nfs/dbraw/zinc/90/86/08/537908608.db2.gz MDVWLUVCDLSYGW-RYUDHWBXSA-N 0 0 203.241 2.223 50 30 BEEARN C=CCN(CC=C)C(=O)N[C@H]1CC=CCC1 ZINC000077641001 345874550 /nfs/dbraw/zinc/87/45/50/345874550.db2.gz KXVKKZGEGUORPA-LBPRGKRZSA-N 0 0 220.316 2.479 50 30 BEEARN CCOC[C@@H](C)OC(=O)c1ccc(C#N)cc1 ZINC000190731006 345986126 /nfs/dbraw/zinc/98/61/26/345986126.db2.gz VHYPNSQXLXRICT-SNVBAGLBSA-N 0 0 233.267 2.140 50 30 BEEARN N#Cc1ncn(C[C@H]2CCc3ccccc32)c1C#N ZINC000328594031 187362771 /nfs/dbraw/zinc/36/27/71/187362771.db2.gz JSWSQIHORRQLDB-GFCCVEGCSA-N 0 0 248.289 2.356 50 30 BEEARN C=C(C)[C@@H]1CC[C@@H](C)O[C@@H]1CN1CCOCC1 ZINC000013756653 187363576 /nfs/dbraw/zinc/36/35/76/187363576.db2.gz MICUGXWKYVNMTG-HZSPNIEDSA-N 0 0 239.359 2.078 50 30 BEEARN C=C(Cl)CSc1ncnc2[nH]cnc21 ZINC000008581249 187363591 /nfs/dbraw/zinc/36/35/91/187363591.db2.gz DHCQTENXTQSPQS-UHFFFAOYSA-N 0 0 226.692 2.198 50 30 in-vitro BEEARN C=CCn1nnc(NCc2ccc(Cl)cc2)n1 ZINC000015083795 187363695 /nfs/dbraw/zinc/36/36/95/187363695.db2.gz UGRNBKVUENPPNI-UHFFFAOYSA-N 0 0 249.705 2.125 50 30 BEEARN C=CCOc1ccccc1C[N@H+]1CCC[C@H]1CO ZINC000006667478 187363778 /nfs/dbraw/zinc/36/37/78/187363778.db2.gz WVTSGTRVBKRDJR-AWEZNQCLSA-N 0 0 247.338 2.208 50 30 BEEARN C=CCn1c2ccccc2nc1[C@H](C)NC=O ZINC000004810233 187364036 /nfs/dbraw/zinc/36/40/36/187364036.db2.gz NMBWMFZKPXGLLA-JTQLQIEISA-N 0 0 229.283 2.029 50 30 BEEARN C=C(Cn1ncsc1=N)c1ccccc1 ZINC000005274213 346174082 /nfs/dbraw/zinc/17/40/82/346174082.db2.gz RUSVMBQFOVKRDU-UHFFFAOYSA-N 0 0 217.297 2.137 50 30 BEEARN Cc1cccc(C(=N)NOC(=O)c2ccco2)c1 ZINC000003905222 179001835 /nfs/dbraw/zinc/00/18/35/179001835.db2.gz QKEPUYQNERUQSB-UHFFFAOYSA-N 0 0 244.250 2.065 50 30 BEEARN C/C(=N/NC(N)=S)C1=CC(C)(C)CCC1 ZINC000020714275 187319177 /nfs/dbraw/zinc/31/91/77/187319177.db2.gz CDMHOLLNJGOOFD-JYRVWZFOSA-N 0 0 225.361 2.332 50 30 BEEARN C=C[C@@H](C)OC(=O)c1ccc(NC(C)=O)cc1 ZINC000187550988 346585932 /nfs/dbraw/zinc/58/59/32/346585932.db2.gz HJFNQYIRGDZNHY-SECBINFHSA-N 0 0 233.267 2.376 50 30 BEEARN Cc1cccc(NC(=O)OC[C@H]2CO2)c1C ZINC000001435444 179137884 /nfs/dbraw/zinc/13/78/84/179137884.db2.gz VGBTVIYVKBBGMB-SNVBAGLBSA-N 0 0 221.256 2.251 50 30 BEEARN CC#CCOC(=O)c1ccc(-n2ccnc2)cc1 ZINC000181203448 346752420 /nfs/dbraw/zinc/75/24/20/346752420.db2.gz GXUXQOXMKMLTKR-UHFFFAOYSA-N 0 0 240.262 2.052 50 30 BEEARN ON=Cc1ccc(Oc2ncccn2)cc1 ZINC000382356196 347290539 /nfs/dbraw/zinc/29/05/39/347290539.db2.gz IIQZDXJQUHLZSL-UHFFFAOYSA-N 0 0 215.212 2.077 50 30 BEEARN Cc1nc(C(C)C)oc1Cn1ccnc1C#N ZINC000333331827 537989387 /nfs/dbraw/zinc/98/93/87/537989387.db2.gz YVRZHSHFIBBIGC-UHFFFAOYSA-N 0 0 230.271 2.223 50 30 BEEARN Cc1ccccc1-c1nc(C#N)c(C#N)[nH]1 ZINC000072284499 179236391 /nfs/dbraw/zinc/23/63/91/179236391.db2.gz NQLCQVAWPMBQAB-UHFFFAOYSA-N 0 0 208.224 2.128 50 30 BEEARN Cc1nnc(C)n1/N=C/c1ccccc1C ZINC000000232102 179244736 /nfs/dbraw/zinc/24/47/36/179244736.db2.gz DHTVRMVYFNVTTQ-MDWZMJQESA-N 0 0 214.272 2.086 50 30 BEEARN Cc1ccccc1C1(C=O)CCOCC1 ZINC000012359750 179255912 /nfs/dbraw/zinc/25/59/12/179255912.db2.gz WGMPSEDATHMTNT-UHFFFAOYSA-N 0 0 204.269 2.242 50 30 BEEARN N#CCCN(CCC#N)Cc1ccc(O)cc1 ZINC000195575932 347648433 /nfs/dbraw/zinc/64/84/33/347648433.db2.gz KPCXUNXORGJKQZ-UHFFFAOYSA-N 0 0 229.283 2.022 50 30 BEEARN Cc1ccccc1[C@@H](C#N)N1CCO[C@@H](C)C1 ZINC000170594284 179316124 /nfs/dbraw/zinc/31/61/24/179316124.db2.gz PGCUBZZIYFGVCR-GXTWGEPZSA-N 0 0 230.311 2.280 50 30 BEEARN Cc1ccccc1[C@H]1CCN(CC#N)C1 ZINC000069562160 179347564 /nfs/dbraw/zinc/34/75/64/179347564.db2.gz NPXDMILCOBLPHH-LBPRGKRZSA-N 0 0 200.285 2.308 50 30 BEEARN Cc1cccnc1NC1=NC[C@@H](C)S1 ZINC000000528860 179360037 /nfs/dbraw/zinc/36/00/37/179360037.db2.gz RNZQWONLQDAXRL-MRVPVSSYSA-N 0 0 207.302 2.102 50 30 BEEARN Cc1ccnc(N=NCc2ccccc2)n1 ZINC000004996210 179430086 /nfs/dbraw/zinc/43/00/86/179430086.db2.gz NBMJAPKGSOJEEE-NTEUORMPSA-N 0 0 212.256 2.231 50 30 BEEARN Cc1ccsc1C=NN1C(=S)N=NC1C ZINC000005730829 179535085 /nfs/dbraw/zinc/53/50/85/179535085.db2.gz HYZDCSGUOUHRJK-BJMVGYQFSA-N 0 0 238.341 2.127 50 30 BEEARN CCOc1cccc(C(=O)N(C)[C@@H](C)CC#N)c1 ZINC000069849245 191002900 /nfs/dbraw/zinc/00/29/00/191002900.db2.gz SRLSSDQONMOGKW-NSHDSACASA-N 0 0 246.310 2.459 50 30 BEEARN N#Cc1cnc(/C=C/c2ccccc2)nc1N ZINC000065501771 191001674 /nfs/dbraw/zinc/00/16/74/191001674.db2.gz NUGBDSFWBOXEIV-VOTSOKGWSA-N 0 0 222.251 2.101 50 30 BEEARN CCC[C@@]1(C(=O)OCC)O[C@]1(C)CC ZINC000211894466 538054014 /nfs/dbraw/zinc/05/40/14/538054014.db2.gz DYSDCMWQCSLAPC-MNOVXSKESA-N 0 0 200.278 2.287 50 30 BEEARN O=C1C=C[C@]2(CCO2)[C@H]2[C@H]3C=C[C@@H]([C@@H]12)C31CC1 ZINC000071786834 350135227 /nfs/dbraw/zinc/13/52/27/350135227.db2.gz NMHWFTDRCAMBNG-BOWTYGHESA-N 0 0 228.291 2.113 50 30 BEEARN Cc1nc(C#N)c(NCc2c(C)noc2C)o1 ZINC000041157166 350491144 /nfs/dbraw/zinc/49/11/44/350491144.db2.gz MIAXXVUWRBQPEA-UHFFFAOYSA-N 0 0 232.243 2.072 50 30 BEEARN Cc1nn2c(ncc(C#N)c2N)c1-c1ccccc1 ZINC000000035214 180393903 /nfs/dbraw/zinc/39/39/03/180393903.db2.gz XAFYBKNNHLDYKS-UHFFFAOYSA-N 0 0 249.277 2.159 50 30 BEEARN Cc1nn(CC2CCCCC2)c(N)c1C#N ZINC000032172602 180385852 /nfs/dbraw/zinc/38/58/52/180385852.db2.gz BRUWVWPBGMRKHR-UHFFFAOYSA-N 0 0 218.304 2.226 50 30 BEEARN C#CCN(CC#C)Cc1ccc(SC)cc1 ZINC000170645503 323369200 /nfs/dbraw/zinc/36/92/00/323369200.db2.gz UYNGNFYFLKLDPN-UHFFFAOYSA-N 0 0 229.348 2.477 50 30 BEEARN CC#CCSc1nc(C)c(C)n1CCOC ZINC000123935590 350676298 /nfs/dbraw/zinc/67/62/98/350676298.db2.gz FZKSEYUXUQXDBC-UHFFFAOYSA-N 0 0 238.356 2.262 50 30 BEEARN C[C@@H](O)C[C@@H](C)Nc1ccc(C#N)cc1 ZINC000125510818 350735732 /nfs/dbraw/zinc/73/57/32/350735732.db2.gz KUVXFAIVOVKWCI-NXEZZACHSA-N 0 0 204.273 2.130 50 30 BEEARN CCn1ccc(C(=O)Nc2ccccc2C#N)n1 ZINC000013702702 191126558 /nfs/dbraw/zinc/12/65/58/191126558.db2.gz QNQGWXQOANIYLY-UHFFFAOYSA-N 0 0 240.266 2.027 50 30 BEEARN C=CCc1ccc(OC(C)=O)c(OC)c1 ZINC000000393900 187712232 /nfs/dbraw/zinc/71/22/32/187712232.db2.gz SCCDQYPEOIRVGX-UHFFFAOYSA-N 0 0 206.241 2.349 50 30 endogenous,in-man BEEARN CC(C)[C@H](O)C1(CNc2cccnc2C#N)CC1 ZINC000291035662 187696118 /nfs/dbraw/zinc/69/61/18/187696118.db2.gz ZHZCANFJUBLOLM-ZDUSSCGKSA-N 0 0 245.326 2.162 50 30 BEEARN Cn1cnc(N=C2Nc3cccc4cccc2c34)n1 ZINC000017208997 180761349 /nfs/dbraw/zinc/76/13/49/180761349.db2.gz QEEZYHXHYXVTHA-UHFFFAOYSA-N 0 0 249.277 2.472 50 30 BEEARN N#C[C@H](C(=O)C1CC1)c1cccc(F)c1 ZINC000036931242 323937182 /nfs/dbraw/zinc/93/71/82/323937182.db2.gz ANJMRPWJUUUWMP-NSHDSACASA-N 0 0 203.216 2.412 50 30 BEEARN C=CCNC(=O)CCCOc1ccccc1C ZINC000058290888 166362745 /nfs/dbraw/zinc/36/27/45/166362745.db2.gz PBTFIUKKHYVMJJ-UHFFFAOYSA-N 0 0 233.311 2.456 50 30 BEEARN C#CCN1CCc2cc(OC)c(OC)cc2[C@H]1C ZINC000019312876 188002750 /nfs/dbraw/zinc/00/27/50/188002750.db2.gz IIRXVYCZSANUBQ-LLVKDONJSA-N 0 0 245.322 2.256 50 30 BEEARN C=CCc1c(O)ccc2ncn(CC=C)c(=O)c21 ZINC000020761622 188008815 /nfs/dbraw/zinc/00/88/15/188008815.db2.gz LTSARUGTUUJTAW-UHFFFAOYSA-N 0 0 242.278 2.017 50 30 biogenic BEEARN C#CCOc1c(Cl)cc(CO)cc1Cl ZINC000002837968 188009467 /nfs/dbraw/zinc/00/94/67/188009467.db2.gz MLYAROBXDPNAMH-UHFFFAOYSA-N 0 0 231.078 2.498 50 30 BEEARN N#Cc1ccc(N)c(-c2nccs2)c1 ZINC000146880716 538109030 /nfs/dbraw/zinc/10/90/30/538109030.db2.gz DFKLZGIKDCAEST-UHFFFAOYSA-N 0 0 201.254 2.264 50 30 BEEARN C=C(Cl)CN1CCN(c2nccs2)CC1 ZINC000054635129 188048731 /nfs/dbraw/zinc/04/87/31/188048731.db2.gz MDCUPVVXLWJOQQ-UHFFFAOYSA-N 0 0 243.763 2.018 50 30 BEEARN CC#CCOc1cccc(NC(=O)C2CC2)c1 ZINC000097144591 188051269 /nfs/dbraw/zinc/05/12/69/188051269.db2.gz GPHAHHOZDBFUOM-UHFFFAOYSA-N 0 0 229.279 2.437 50 30 BEEARN C=CCOC(=O)c1[nH]c(C)c(C(C)=O)c1C ZINC000008342835 188051761 /nfs/dbraw/zinc/05/17/61/188051761.db2.gz JXMXCATYFIFOTR-UHFFFAOYSA-N 0 0 221.256 2.177 50 30 BEEARN C=CCNC(=O)CSCc1ccccc1 ZINC000041365712 166371493 /nfs/dbraw/zinc/37/14/93/166371493.db2.gz WHUBIROOEMJBLM-UHFFFAOYSA-N 0 0 221.325 2.222 50 30 BEEARN C=C[C@@H]1OC[C@@]2(CO)[C@@H](C)C=C(C)[C@@H]1[C@@H]2C ZINC000004026516 188269412 /nfs/dbraw/zinc/26/94/12/188269412.db2.gz IWUQDBGHUILOGW-YHQUGGNUSA-N 0 0 222.328 2.398 50 30 biogenic BEEARN C/C(=C\C(=O)NCC#N)c1ccccc1C ZINC000096297513 188271021 /nfs/dbraw/zinc/27/10/21/188271021.db2.gz ONHYTTNYSSCQDZ-PKNBQFBNSA-N 0 0 214.268 2.038 50 30 BEEARN C=CCNC(=S)Nc1cccc([N+](=O)[O-])c1 ZINC000005137909 188276781 /nfs/dbraw/zinc/27/67/81/188276781.db2.gz FVADBRSNOKZHHA-UHFFFAOYSA-N 0 0 237.284 2.479 50 30 BEEARN C=C[C@H](C)OC(=O)c1cc(C(C)C)nn1C ZINC000187519631 188278498 /nfs/dbraw/zinc/27/84/98/188278498.db2.gz QKGCNZWPVIIRID-VIFPVBQESA-N 0 0 222.288 2.275 50 30 BEEARN C=C(C)CN(CC)C(=O)c1ccncc1 ZINC000040465520 188292241 /nfs/dbraw/zinc/29/22/41/188292241.db2.gz AOUZJMAZVQWXDT-UHFFFAOYSA-N 0 0 204.273 2.120 50 30 BEEARN C=CCNC(=O)N[C@@H](C)c1ccccc1 ZINC000032862622 166378513 /nfs/dbraw/zinc/37/85/13/166378513.db2.gz CUXHNUCGWAOKLC-JTQLQIEISA-N 0 0 204.273 2.233 50 30 BEEARN C=CCNC(=O)Nc1ccc(C)cc1F ZINC000040526217 166379846 /nfs/dbraw/zinc/37/98/46/166379846.db2.gz XDUQEHACHGHCFR-UHFFFAOYSA-N 0 0 208.236 2.442 50 30 BEEARN CCNc1ccn(-c2ccc(C#N)cc2F)n1 ZINC000253426437 188369947 /nfs/dbraw/zinc/36/99/47/188369947.db2.gz PIGIEABQWKSBSF-UHFFFAOYSA-N 0 0 230.246 2.315 50 30 BEEARN C=C(C)CN(CC)Cc1ccoc1C(=O)OC ZINC000040475812 188397471 /nfs/dbraw/zinc/39/74/71/188397471.db2.gz NIINDQKNYAIOBT-UHFFFAOYSA-N 0 0 237.299 2.464 50 30 BEEARN C=C(C)CN(CC)C(=O)c1nc(C)oc1C ZINC000065293357 188406082 /nfs/dbraw/zinc/40/60/82/188406082.db2.gz IYSHXADNRDXJET-UHFFFAOYSA-N 0 0 222.288 2.330 50 30 BEEARN N#CC1(S(=O)(=O)c2ccc(Cl)cc2)CC1 ZINC000002549788 181030381 /nfs/dbraw/zinc/03/03/81/181030381.db2.gz HGFJOAXHBJOWGY-UHFFFAOYSA-N 0 0 241.699 2.170 50 30 BEEARN N#CC1(c2ccc(Br)cn2)CC1 ZINC000040456560 181030885 /nfs/dbraw/zinc/03/08/85/181030885.db2.gz GGRMZTUSQIMIPA-UHFFFAOYSA-N 0 0 223.073 2.399 50 30 BEEARN N#CC1(c2ccc(F)cn2)CCC(=O)CC1 ZINC000081991147 181032078 /nfs/dbraw/zinc/03/20/78/181032078.db2.gz HDKXMFFUWRVKOK-UHFFFAOYSA-N 0 0 218.231 2.125 50 30 BEEARN Cc1cc(C)n(N=Cc2ccccc2O)c(=O)c1 ZINC000252460167 363268614 /nfs/dbraw/zinc/26/86/14/363268614.db2.gz CGHXCBAQQRNWJI-UHFFFAOYSA-N 0 0 242.278 2.053 50 30 BEEARN N#CC1CCN(C(=O)NC2CCCCC2)CC1 ZINC000041118306 181032515 /nfs/dbraw/zinc/03/25/15/181032515.db2.gz KGEZGKKUMQDCIP-UHFFFAOYSA-N 0 0 235.331 2.264 50 30 BEEARN N#CCC(=O)Nc1ccc(Br)cc1 ZINC000000064804 181033774 /nfs/dbraw/zinc/03/37/74/181033774.db2.gz JRUFTJOJESSNQC-UHFFFAOYSA-N 0 0 239.072 2.301 50 30 BEEARN N#CCC(=O)Nc1ccccc1Br ZINC000006336798 181034337 /nfs/dbraw/zinc/03/43/37/181034337.db2.gz IBHCCLKPASINHW-UHFFFAOYSA-N 0 0 239.072 2.301 50 30 BEEARN N#CCCSc1nnc(-c2cccnc2)o1 ZINC000002911453 181038706 /nfs/dbraw/zinc/03/87/06/181038706.db2.gz ZYYPVSCWFOGLMR-UHFFFAOYSA-N 0 0 232.268 2.137 50 30 BEEARN N#CCN1CC[C@H](OCCCc2ccccc2)C1 ZINC000079502703 181042096 /nfs/dbraw/zinc/04/20/96/181042096.db2.gz DYHMTAHHALTINR-HNNXBMFYSA-N 0 0 244.338 2.234 50 30 BEEARN N#CCOc1ccc(NC(=O)c2ccco2)cc1 ZINC000023150489 181044171 /nfs/dbraw/zinc/04/41/71/181044171.db2.gz JNJDQIQJAWUSCC-UHFFFAOYSA-N 0 0 242.234 2.434 50 30 BEEARN N#C[C@H](N)c1cccc(C(F)(F)F)c1 ZINC000022220197 181064806 /nfs/dbraw/zinc/06/48/06/181064806.db2.gz FHVQEYWIQPXYAB-QMMMGPOBSA-N 0 0 200.163 2.229 50 30 BEEARN N#C[C@H](c1ccc(Cl)cc1)N1CCOCC1 ZINC000019795666 181066667 /nfs/dbraw/zinc/06/66/67/181066667.db2.gz YBUDMLBUDBGODD-GFCCVEGCSA-N 0 0 236.702 2.237 50 30 BEEARN N#Cc1c(F)cccc1I ZINC000000140295 181075374 /nfs/dbraw/zinc/07/53/74/181075374.db2.gz FAACTMVXBNSPJA-UHFFFAOYSA-N 0 0 247.010 2.302 50 30 BEEARN N#Cc1c(F)cccc1OCC[C@@H]1CCOC1=O ZINC000095974601 181077580 /nfs/dbraw/zinc/07/75/80/181077580.db2.gz BGUSBCSBGXGOAQ-SECBINFHSA-N 0 0 249.241 2.029 50 30 BEEARN N#Cc1c(NC(=O)C2CC2)sc2c1CCC2 ZINC000000355788 181078499 /nfs/dbraw/zinc/07/84/99/181078499.db2.gz AOQUBVWQHBJHQC-UHFFFAOYSA-N 0 0 232.308 2.457 50 30 BEEARN N#Cc1c(N)n(Cc2ccco2)c2c1CCCC2 ZINC000032627161 181079082 /nfs/dbraw/zinc/07/90/82/181079082.db2.gz XCSWPPILQZRBNF-UHFFFAOYSA-N 0 0 241.294 2.462 50 30 BEEARN N#Cc1cc(Cl)ccc1O[C@H]1CCOC1 ZINC000072266682 181087247 /nfs/dbraw/zinc/08/72/47/181087247.db2.gz YBBMOMLSAPSIDM-JTQLQIEISA-N 0 0 223.659 2.379 50 30 BEEARN N#Cc1cc2nnn(-c3ccccc3)c2cc1C#N ZINC000000450403 181093966 /nfs/dbraw/zinc/09/39/66/181093966.db2.gz CWPIZVAGFPVMFA-UHFFFAOYSA-N 0 0 245.245 2.164 50 30 BEEARN N#Cc1ccc(-c2ccc(C=O)cc2)nc1 ZINC000008730200 181094748 /nfs/dbraw/zinc/09/47/48/181094748.db2.gz QHBXHUMKKRNYKM-UHFFFAOYSA-N 0 0 208.220 2.433 50 30 BEEARN N#Cc1cc([N+](=O)[O-])ccc1OC(F)(F)F ZINC000085224757 181093231 /nfs/dbraw/zinc/09/32/31/181093231.db2.gz SPDYKDBZFOVNMP-UHFFFAOYSA-N 0 0 232.117 2.365 50 30 BEEARN N#Cc1ccc(Br)cc1C#N ZINC000002559365 181096875 /nfs/dbraw/zinc/09/68/75/181096875.db2.gz ARAONWRSVQOHIT-UHFFFAOYSA-N 0 0 207.030 2.192 50 30 BEEARN N#Cc1ccc(C(=O)Nc2cccnc2)c(F)c1 ZINC000004852110 181101612 /nfs/dbraw/zinc/10/16/12/181101612.db2.gz OTOCXHRRMHFJQL-UHFFFAOYSA-N 0 0 241.225 2.345 50 30 BEEARN C#CC[C@@H](C)NC(=O)N[C@H](CC)CC=C ZINC000252482462 363371280 /nfs/dbraw/zinc/37/12/80/363371280.db2.gz DGHBNRPTYSYZMU-GHMZBOCLSA-N 0 0 208.305 2.052 50 30 BEEARN N#Cc1ccc(NCCOc2ccccc2)nc1 ZINC000040480094 181121461 /nfs/dbraw/zinc/12/14/61/181121461.db2.gz MZNVUJXUAWDYPQ-UHFFFAOYSA-N 0 0 239.278 2.444 50 30 BEEARN N#Cc1ccc(F)c(CN2CCCC[C@@H]2CO)c1 ZINC000042295404 181112963 /nfs/dbraw/zinc/11/29/63/181112963.db2.gz BXEROSOMGPRQIP-CYBMUJFWSA-N 0 0 248.301 2.044 50 30 BEEARN N#Cc1ccc(NC2CC(F)(F)C2)cn1 ZINC000276942210 181119066 /nfs/dbraw/zinc/11/90/66/181119066.db2.gz AVHGWEYOJKJNIJ-UHFFFAOYSA-N 0 0 209.199 2.163 50 30 BEEARN N#Cc1ccc(OC[C@@H]2CC3(CC3)C(=O)O2)cc1 ZINC000225459182 181128488 /nfs/dbraw/zinc/12/84/88/181128488.db2.gz AUTXHOFZGMDOHJ-LBPRGKRZSA-N 0 0 243.262 2.033 50 30 BEEARN N#Cc1ccc2nc3c(nc2c1)CSC3 ZINC000084847088 181133145 /nfs/dbraw/zinc/13/31/45/181133145.db2.gz RHAQHNRQPSWJRH-UHFFFAOYSA-N 0 0 213.265 2.248 50 30 BEEARN N#Cc1ccc2[nH]c(-c3cccnc3N)nc2c1 ZINC000084847044 181133166 /nfs/dbraw/zinc/13/31/66/181133166.db2.gz UADCJGMSJJWHTJ-UHFFFAOYSA-N 0 0 235.250 2.079 50 30 BEEARN N#Cc1ccc([C@H]2CC(=O)Nc3n[nH]cc32)cc1 ZINC000020728828 181130688 /nfs/dbraw/zinc/13/06/88/181130688.db2.gz JKZGSLASGOGOKP-SNVBAGLBSA-N 0 0 238.250 2.405 50 30 BEEARN N#Cc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000002548252 181131730 /nfs/dbraw/zinc/13/17/30/181131730.db2.gz AVSDRULQBQMLES-UHFFFAOYSA-N 0 0 216.118 2.485 50 30 BEEARN N#Cc1cccc(F)c1I ZINC000026893825 181139505 /nfs/dbraw/zinc/13/95/05/181139505.db2.gz LOHHYNZRGUOISS-UHFFFAOYSA-N 0 0 247.010 2.302 50 30 BEEARN N#Cc1cccc(C(=O)N2CCCCC2)c1 ZINC000006401117 181136066 /nfs/dbraw/zinc/13/60/66/181136066.db2.gz VLJJHOCXGISZMY-UHFFFAOYSA-N 0 0 214.268 2.184 50 30 BEEARN N#Cc1cccc(NC(=O)C(F)(F)F)c1 ZINC000000458097 181140164 /nfs/dbraw/zinc/14/01/64/181140164.db2.gz XZFNWXWUNXBELP-UHFFFAOYSA-N 0 0 214.146 2.059 50 30 BEEARN N#Cc1ccccc1NC(=O)c1ccco1 ZINC000000143466 181147768 /nfs/dbraw/zinc/14/77/68/181147768.db2.gz QCNXVZBZYFOHMV-UHFFFAOYSA-N 0 0 212.208 2.404 50 30 BEEARN C[Si](C)(C)C#Cc1cnc2c(c1)OCCO2 ZINC000169794004 491066328 /nfs/dbraw/zinc/06/63/28/491066328.db2.gz BTHBOCUKDGDVNA-UHFFFAOYSA-N 0 0 233.343 2.082 50 30 BEEARN N#Cc1ccnc(N2Cc3ccccc3C2)c1 ZINC000050912526 181155031 /nfs/dbraw/zinc/15/50/31/181155031.db2.gz TYAIKWQKAIZKNM-UHFFFAOYSA-N 0 0 221.263 2.473 50 30 BEEARN N#Cc1ccnc(NCC2CC(F)(F)C2)c1 ZINC000291793362 181156531 /nfs/dbraw/zinc/15/65/31/181156531.db2.gz JCCALRKBYRJGHB-UHFFFAOYSA-N 0 0 223.226 2.410 50 30 BEEARN N#Cc1ccncc1NCC1CC(F)(F)C1 ZINC000291646676 181158909 /nfs/dbraw/zinc/15/89/09/181158909.db2.gz BQRSESJIQFNIEG-UHFFFAOYSA-N 0 0 223.226 2.410 50 30 BEEARN N#Cc1ccsc1-n1cccc1C=O ZINC000038235358 181160538 /nfs/dbraw/zinc/16/05/38/181160538.db2.gz ZWMJYUWUEQVXIH-UHFFFAOYSA-N 0 0 202.238 2.223 50 30 BEEARN N#Cc1cnc(NC(=O)[C@@H]2CC=CCC2)s1 ZINC000056908305 181162538 /nfs/dbraw/zinc/16/25/38/181162538.db2.gz YNZDDUKMJRYPIW-MRVPVSSYSA-N 0 0 233.296 2.310 50 30 BEEARN N#Cc1n[nH]nc1-c1ccc(Br)cc1 ZINC000006448351 181166501 /nfs/dbraw/zinc/16/65/01/181166501.db2.gz SKCRCHJZYFYITH-UHFFFAOYSA-N 0 0 249.071 2.106 50 30 in-vivo BEEARN N#Cc1nc(-c2ccco2)oc1N1CCCC1 ZINC000000543235 181167174 /nfs/dbraw/zinc/16/71/74/181167174.db2.gz MMAJLYJNCSDEIK-UHFFFAOYSA-N 0 0 229.239 2.406 50 30 BEEARN N#Cc1ncccc1NC1CC(F)(F)C1 ZINC000290981067 181171543 /nfs/dbraw/zinc/17/15/43/181171543.db2.gz RLAIUSHURZRVLA-UHFFFAOYSA-N 0 0 209.199 2.163 50 30 BEEARN N#Cc1nccnc1SC1CCCC1 ZINC000061559367 181174855 /nfs/dbraw/zinc/17/48/55/181174855.db2.gz WDOPZTNKBJEQHF-UHFFFAOYSA-N 0 0 205.286 2.383 50 30 BEEARN N#Cc1nccnc1Oc1ccc(F)cc1 ZINC000054379795 181175018 /nfs/dbraw/zinc/17/50/18/181175018.db2.gz GBKMNTOGRXTFJP-UHFFFAOYSA-N 0 0 215.187 2.280 50 30 BEEARN N/C(=N/O)[C@@H]1CCCc2c3ccccc3[nH]c21 ZINC000012360258 181180092 /nfs/dbraw/zinc/18/00/92/181180092.db2.gz QNJBUGJLMUDEEU-SNVBAGLBSA-N 0 0 229.283 2.334 50 30 BEEARN N/C(Cc1ccc(Cl)cc1Cl)=N\O ZINC000006862894 181184009 /nfs/dbraw/zinc/18/40/09/181184009.db2.gz HKGYYUJZSPAEDP-UHFFFAOYSA-N 0 0 219.071 2.282 50 30 BEEARN C=CCn1nnnc1NCc1ccccc1Cl ZINC000006856480 355366792 /nfs/dbraw/zinc/36/67/92/355366792.db2.gz VPZUMRCPEIIZNH-UHFFFAOYSA-N 0 0 249.705 2.125 50 30 BEEARN C=CCCC(=O)NC[C@@H]1COc2ccccc21 ZINC000345490404 355368465 /nfs/dbraw/zinc/36/84/65/355368465.db2.gz UNFMCBXXAYYLCF-LLVKDONJSA-N 0 0 231.295 2.245 50 30 BEEARN NC(=S)NN=Cc1ccc(Cl)cc1 ZINC000011536040 181206793 /nfs/dbraw/zinc/20/67/93/181206793.db2.gz FABQYDLGFZXBIK-VZUCSPMQSA-N 0 0 213.693 2.128 50 30 BEEARN C[C@@H](O)C#Cc1ncc(C(F)(F)F)cc1Cl ZINC000012336368 355837739 /nfs/dbraw/zinc/83/77/39/355837739.db2.gz KJCIABAWPAIOIT-ZCFIWIBFSA-N 0 0 249.619 2.486 50 30 BEEARN C=CCn1c(=S)[nH]nc1[C@@H](O)c1ccccc1 ZINC000000056376 355890975 /nfs/dbraw/zinc/89/09/75/355890975.db2.gz LHCIBNVRPCQANT-JTQLQIEISA-N 0 0 247.323 2.208 50 30 BEEARN C=CCN1C(=S)N=NC1Cc1ccccc1 ZINC000000507151 355897404 /nfs/dbraw/zinc/89/74/04/355897404.db2.gz IFFJEOWRCIYOCQ-UHFFFAOYSA-N 0 0 231.324 2.344 50 30 BEEARN CC(=O)O[C@@H]1C(=O)C=C[C@]2(C)CC=CC[C@@H]12 ZINC000019899107 356368873 /nfs/dbraw/zinc/36/88/73/356368873.db2.gz SWNQSOUAXKWLJP-DRZSPHRISA-N 0 0 220.268 2.030 50 30 BEEARN C=C1CCCN(c2ncnc(C)c2C)C1 ZINC000618254025 356468234 /nfs/dbraw/zinc/46/82/34/356468234.db2.gz AEWSKOFPFFEOFF-UHFFFAOYSA-N 0 0 203.289 2.250 50 30 BEEARN C/C(C=NN1CCOCC1)=C/c1ccccc1 ZINC000252512378 363495651 /nfs/dbraw/zinc/49/56/51/363495651.db2.gz PXPHZYVXMASUID-GRZIUDGUSA-N 0 0 230.311 2.408 50 30 BEEARN COC(=O)[C@@H]1O[C@]12C[C@H](C)CC[C@@H]2C(C)C ZINC000084324343 538531035 /nfs/dbraw/zinc/53/10/35/538531035.db2.gz RYYBZZQMUCEJDU-DCQANWLSSA-N 0 0 226.316 2.389 50 30 BEEARN CCOC(=O)[C@H]1O[C@]1(C)c1ccc(F)cc1 ZINC000084324498 538531265 /nfs/dbraw/zinc/53/12/65/538531265.db2.gz ANXSZPSRSYZERM-ZYHUDNBSSA-N 0 0 224.231 2.003 50 30 BEEARN CCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(F)cc1 ZINC000084324506 538531304 /nfs/dbraw/zinc/53/13/04/538531304.db2.gz ANXSZPSRSYZERM-JQWIXIFHSA-N 0 0 224.231 2.003 50 30 BEEARN COC(=O)[C@@]1(C)O[C@]1(C)c1ccc(C)cc1 ZINC000085657996 538543630 /nfs/dbraw/zinc/54/36/30/538543630.db2.gz OUPFXOVLUFPOGY-CHWSQXEVSA-N 0 0 220.268 2.172 50 30 BEEARN COC(=O)[C@]1(C)O[C@]1(C)c1ccccc1F ZINC000085657966 538545255 /nfs/dbraw/zinc/54/52/55/538545255.db2.gz QQDBBXUFSQHKAC-NEPJUHHUSA-N 0 0 224.231 2.003 50 30 BEEARN CCOC(=O)[C@@H]1O[C@@]1(C)C1CCCCC1 ZINC000084324488 538530129 /nfs/dbraw/zinc/53/01/29/538530129.db2.gz AZCAISVTMQYRRD-JQWIXIFHSA-N 0 0 212.289 2.287 50 30 BEEARN CCOC(=O)[C@H]1O[C@@]1(C)c1cccc(C)c1 ZINC000091366886 538592970 /nfs/dbraw/zinc/59/29/70/538592970.db2.gz RHONFGJSZIIVIF-YPMHNXCESA-N 0 0 220.268 2.172 50 30 BEEARN CCOC(=O)[C@H]1O[C@]1(C)c1cccc(C)c1 ZINC000091366875 538593995 /nfs/dbraw/zinc/59/39/95/538593995.db2.gz RHONFGJSZIIVIF-DGCLKSJQSA-N 0 0 220.268 2.172 50 30 BEEARN C=CCN1C(=O)c2ccccc2N[C@@H]1C ZINC000075259888 356922239 /nfs/dbraw/zinc/92/22/39/356922239.db2.gz WQJKUYPYVXQKLL-VIFPVBQESA-N 0 0 202.257 2.086 50 30 BEEARN CC(=O)C(CCC#N)(CCC#N)CCC#N ZINC000001729315 357336685 /nfs/dbraw/zinc/33/66/85/357336685.db2.gz JEQZAEPYFGSAIF-UHFFFAOYSA-N 0 0 217.272 2.473 50 30 BEEARN Cc1n[nH]cc1N=Cc1ccccc1O ZINC000006493700 359691668 /nfs/dbraw/zinc/69/16/68/359691668.db2.gz UMBYJVWFPGQMNY-WUXMJOGZSA-N 0 0 201.229 2.174 50 30 BEEARN Cc1ccc2c(c1)/C(=N\C(C)C)C(=O)N2 ZINC000006556927 360087602 /nfs/dbraw/zinc/08/76/02/360087602.db2.gz CZLRPEGVVAYCNH-UHFFFAOYSA-N 0 0 202.257 2.145 50 30 BEEARN CC(=O)[C@@H](C#N)c1nnc(-c2ccccc2)s1 ZINC000006787808 360790578 /nfs/dbraw/zinc/79/05/78/360790578.db2.gz DSGCOUBBKLWQBK-SNVBAGLBSA-N 0 0 243.291 2.401 50 30 BEEARN COc1nc(C(F)(F)F)ccc1CC#N ZINC000238357385 360933619 /nfs/dbraw/zinc/93/36/19/360933619.db2.gz GCLWTJUOOVNJGT-UHFFFAOYSA-N 0 0 216.162 2.175 50 30 BEEARN NC1=CC(=O)C[C@@H](c2ccc(F)cc2)C1 ZINC000022126768 181338492 /nfs/dbraw/zinc/33/84/92/181338492.db2.gz IOCWCEJXBHOQSW-VIFPVBQESA-N 0 0 205.232 2.115 50 30 BEEARN CC[C@@]1(c2ccc(OC)cc2)O[C@H]1C#N ZINC000306354218 541312885 /nfs/dbraw/zinc/31/28/85/541312885.db2.gz QEEMBHWKEYOKJK-RYUDHWBXSA-N 0 0 203.241 2.223 50 30 BEEARN Cc1nc(N)nc(C)c1N=Cc1ccco1 ZINC000252596497 363983039 /nfs/dbraw/zinc/98/30/39/363983039.db2.gz CJCSJFCBCNPNRD-UHFFFAOYSA-N 0 0 216.244 2.019 50 30 BEEARN O=[N+]([O-])c1ccc(N=NCc2cccs2)nc1 ZINC000252616400 364076655 /nfs/dbraw/zinc/07/66/55/364076655.db2.gz KADCRKYYXFROPI-UHFFFAOYSA-N 0 0 248.267 2.497 50 30 BEEARN O=C(CCc1ccncc1)N[C@@H]1CCCNC1=O ZINC000329079579 541342024 /nfs/dbraw/zinc/34/20/24/541342024.db2.gz CCDDEDPVLYCOIG-LLVKDONJSA-N 0 0 247.298 2.090 50 30 BEEARN N#Cc1nn([C@H]2CCCC[C@@H]2O)c2ccccc12 ZINC000225464081 370756540 /nfs/dbraw/zinc/75/65/40/370756540.db2.gz FWDHIEBPHBBROU-KBPBESRZSA-N 0 0 241.294 2.384 50 30 BEEARN O=C(C=C1NCCS1)c1ccccc1 ZINC000169419176 368420976 /nfs/dbraw/zinc/42/09/76/368420976.db2.gz SMFQQMZYPVDJPZ-DHZHZOJOSA-N 0 0 205.282 2.047 50 30 BEEARN COC(CNc1cccc(Cl)c1C#N)OC ZINC000000141450 369362357 /nfs/dbraw/zinc/36/23/57/369362357.db2.gz OWMKKMQYEYGNBW-UHFFFAOYSA-N 0 0 240.690 2.242 50 30 BEEARN N#Cc1ccc(Oc2ccc3c(c2)OCO3)nc1 ZINC000019843594 371192339 /nfs/dbraw/zinc/19/23/39/371192339.db2.gz GAAZDQSHGIVRMX-UHFFFAOYSA-N 0 0 240.218 2.474 50 30 BEEARN Cc1ccoc1C(=O)OCC1(C#N)CCOCC1 ZINC000097235812 371551786 /nfs/dbraw/zinc/55/17/86/371551786.db2.gz PWZFAPZGYSMPCW-UHFFFAOYSA-N 0 0 249.266 2.065 50 30 BEEARN O=[N+]([O-])c1ccc(F)c(NC2=NCCC2)c1 ZINC000003263756 371934259 /nfs/dbraw/zinc/93/42/59/371934259.db2.gz MTUHUFHQXUPTQA-UHFFFAOYSA-N 0 0 223.207 2.147 50 30 BEEARN Cc1nc(COc2ccc(C#N)cc2Cl)no1 ZINC000030517682 371930783 /nfs/dbraw/zinc/93/07/83/371930783.db2.gz VWJVVHLDZGEICT-UHFFFAOYSA-N 0 0 249.657 2.482 50 30 BEEARN C=C(C)C(=O)OCc1ccc(C#N)cc1 ZINC000003331689 371959958 /nfs/dbraw/zinc/95/99/58/371959958.db2.gz JBAKIGABSFXXLS-UHFFFAOYSA-N 0 0 201.225 2.178 50 30 BEEARN C=C1C(=O)O[C@H]2CC3=CCC[C@H](C)[C@@]3(C)[C@@H](O)[C@@H]12 ZINC000004082280 372131842 /nfs/dbraw/zinc/13/18/42/372131842.db2.gz 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C#CCn1c2cc(C)c(C)cc2sc1=N ZINC000100968540 205516726 /nfs/dbraw/zinc/51/67/26/205516726.db2.gz KXOSLOITKXBPCA-UHFFFAOYSA-N 0 0 216.309 2.432 50 30 BEEARN CCc1ccsc1C(=O)N[C@@H](C#N)CC ZINC000069587989 373490430 /nfs/dbraw/zinc/49/04/30/373490430.db2.gz GOOCHIXKDNWGPW-SECBINFHSA-N 0 0 222.313 2.342 50 30 BEEARN C=C(Cl)COc1ncc(C)cc1[N+](=O)[O-] ZINC000096455743 205746081 /nfs/dbraw/zinc/74/60/81/205746081.db2.gz BALGGPVRMVVXBC-UHFFFAOYSA-N 0 0 228.635 2.430 50 30 BEEARN Cc1cc(C)n2nc(SCCCC#N)nc2n1 ZINC000009515940 374145193 /nfs/dbraw/zinc/14/51/93/374145193.db2.gz CNWJJHOVTKRDDA-UHFFFAOYSA-N 0 0 247.327 2.137 50 30 BEEARN O=C(NO)C(c1ccccc1)c1ccccc1 ZINC000004522248 182279129 /nfs/dbraw/zinc/27/91/29/182279129.db2.gz OFSBBVCLWMCGNY-UHFFFAOYSA-N 0 0 227.263 2.324 50 30 in-vivo BEEARN O=C1/C(=C\c2ccc(F)cc2)N2CCC1CC2 ZINC000012368680 182712289 /nfs/dbraw/zinc/71/22/89/182712289.db2.gz ZENGXRZFUKYWDS-UKTHLTGXSA-N 0 0 231.270 2.461 50 30 biogenic BEEARN O=C1CSC(=Nc2cccc(O)c2)N1 ZINC000012407581 183024557 /nfs/dbraw/zinc/02/45/57/183024557.db2.gz ZSOFCUKMJWLILQ-UHFFFAOYSA-N 0 0 208.242 2.083 50 30 BEEARN OCCC(F)(C(F)(F)F)C(F)(F)F ZINC000016125648 183042811 /nfs/dbraw/zinc/04/28/11/183042811.db2.gz KKVIDVONCZYZLR-UHFFFAOYSA-N 0 0 214.080 2.202 50 30 BEEARN OCC#CCSc1nc2ccccc2s1 ZINC000002481488 183032085 /nfs/dbraw/zinc/03/20/85/183032085.db2.gz PTKQXUOEYIWAAT-UHFFFAOYSA-N 0 0 235.333 2.384 50 30 BEEARN O[C@@H](C#C[C@H](O)c1ccccc1)c1ccccc1 ZINC000001571031 183172724 /nfs/dbraw/zinc/17/27/24/183172724.db2.gz JYKDEDMACOKPEM-HOTGVXAUSA-N 0 0 238.286 2.457 50 30 BEEARN c1cnc2cccc(OC[C@H]3CO3)c2c1 ZINC000034408641 183358983 /nfs/dbraw/zinc/35/89/83/183358983.db2.gz MMRYHBTWIHLITG-SECBINFHSA-N 0 0 201.225 2.012 50 30 in-vitro BEEARN CCCSCC(=O)O[C@@H]1CC[C@H](C#N)C1 ZINC000089960403 169339595 /nfs/dbraw/zinc/33/95/95/169339595.db2.gz KZHJXELGCYVBBN-VHSXEESVSA-N 0 0 227.329 2.365 50 30 BEEARN c1ccc2c(c1)CCC[C@H]2OC[C@H]1CO1 ZINC000003389638 183443359 /nfs/dbraw/zinc/44/33/59/183443359.db2.gz CXCMOHXVOQEOBF-DGCLKSJQSA-N 0 0 204.269 2.479 50 30 BEEARN CCC[C@@H](C)NC(=O)c1ccc(C#N)c(C)n1 ZINC000032815905 169368626 /nfs/dbraw/zinc/36/86/26/169368626.db2.gz YUWWBPXIYYURSK-SECBINFHSA-N 0 0 231.299 2.180 50 30 BEEARN CCC[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OC ZINC000100741339 169415863 /nfs/dbraw/zinc/41/58/63/169415863.db2.gz GJKGEHSROKDRLN-MWLCHTKSSA-N 0 0 210.273 2.111 50 30 biogenic BEEARN O=C1c2cccc3c(Cl)ccc(c32)C(=O)N1O ZINC000000073321 383820743 /nfs/dbraw/zinc/82/07/43/383820743.db2.gz NWYOXTXLCOKUMR-UHFFFAOYSA-N 0 0 247.637 2.478 50 30 BEEARN O/N=C/c1ccc(Br)s1 ZINC000000169982 383838261 /nfs/dbraw/zinc/83/82/61/383838261.db2.gz URLSTLFAZRSULI-XVNBXDOJSA-N 0 0 206.064 2.319 50 30 BEEARN CN(Cc1ccco1)c1ccc(C#N)cn1 ZINC000035126465 383831670 /nfs/dbraw/zinc/83/16/70/383831670.db2.gz FVQPKDXQJXWWKO-UHFFFAOYSA-N 0 0 213.240 2.183 50 30 BEEARN C[C@@H]1C[C@H](NC(=O)CC#N)CC(C)(C)C1 ZINC000000143838 383833666 /nfs/dbraw/zinc/83/36/66/383833666.db2.gz DOQDNMZNLGZKFI-ZJUUUORDSA-N 0 0 208.305 2.231 50 30 BEEARN N#CCOc1cc(F)ccc1Br ZINC000067802432 383949879 /nfs/dbraw/zinc/94/98/79/383949879.db2.gz SMNFZJOYQJVJNA-UHFFFAOYSA-N 0 0 230.036 2.491 50 30 BEEARN O=C(/C=C/N1CCCCC1)C(F)(F)F ZINC000002566966 383976092 /nfs/dbraw/zinc/97/60/92/383976092.db2.gz YRUDOVWQRCMGOY-QPJJXVBHSA-N 0 0 207.195 2.117 50 30 BEEARN O=C(CC12CC3CC(CC(C3)C1)C2)NO ZINC000003866444 384031314 /nfs/dbraw/zinc/03/13/14/384031314.db2.gz JKZCKUGJZBWOQO-UHFFFAOYSA-N 0 0 209.289 2.098 50 30 in-vitro BEEARN CC(C)(C#N)c1ccccc1Cn1ccnn1 ZINC000128077131 384146095 /nfs/dbraw/zinc/14/60/95/384146095.db2.gz SDSXAKKEDBDPGN-UHFFFAOYSA-N 0 0 226.283 2.128 50 30 BEEARN CSC(=S)N/N=C/c1ccccc1 ZINC000006425109 384153697 /nfs/dbraw/zinc/15/36/97/384153697.db2.gz MMUTYUKAZPZJBM-JXMROGBWSA-N 0 0 210.327 2.258 50 30 BEEARN O/N=C(/Nc1ccccc1F)c1cccnc1 ZINC000006528559 384155212 /nfs/dbraw/zinc/15/52/12/384155212.db2.gz LCNARPRWTLJCEV-UHFFFAOYSA-N 0 0 231.230 2.469 50 30 BEEARN Cn1ncnc1SCCCC(C)(C)C#N ZINC000097375575 384180818 /nfs/dbraw/zinc/18/08/18/384180818.db2.gz IRRNDNIFJHWCFT-UHFFFAOYSA-N 0 0 224.333 2.237 50 30 BEEARN CCC(Cl)=NOC(=O)Nc1cc(C)on1 ZINC000008445349 384201354 /nfs/dbraw/zinc/20/13/54/384201354.db2.gz BZUQYCMIDPTDIY-WDZFZDKYSA-N 0 0 231.639 2.494 50 30 BEEARN CC#CC(=O)N[C@H]1C[C@@]1(C)c1ccc(F)c(F)c1 ZINC000408515918 384270550 /nfs/dbraw/zinc/27/05/50/384270550.db2.gz PZHKYLUVGJRFMZ-JSGCOSHPSA-N 0 0 249.260 2.134 50 30 BEEARN C=CCCCCCN1CC[S@@](=O)[C@H](C)C1 ZINC000408514818 384270591 /nfs/dbraw/zinc/27/05/91/384270591.db2.gz OHRAWWOIQIHVBS-IUODEOHRSA-N 0 0 229.389 2.186 50 30 BEEARN CCc1ccc(N2C[C@@H](C#N)CC2=O)cc1 ZINC000011894188 384302476 /nfs/dbraw/zinc/30/24/76/384302476.db2.gz QPEHUROJXIDDLM-LLVKDONJSA-N 0 0 214.268 2.125 50 30 BEEARN c1ccc(NN=C2CCCc3nonc32)cc1 ZINC000013511299 384362405 /nfs/dbraw/zinc/36/24/05/384362405.db2.gz RPCILGVHYZKMTL-GXDHUFHOSA-N 0 0 228.255 2.222 50 30 BEEARN 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384609387 /nfs/dbraw/zinc/60/93/87/384609387.db2.gz MPNRJEPBAYEQBY-SDNWHVSQSA-N 0 0 245.303 2.494 50 30 BEEARN CSc1nsc(/C=C/N(C)C)c1C#N ZINC000050399800 384625283 /nfs/dbraw/zinc/62/52/83/384625283.db2.gz VAQNVGNVNAYIBX-SNAWJCMRSA-N 0 0 225.342 2.269 50 30 BEEARN C=C(C)[C@@H]1CC[C@@H](C)O[C@H]1CN1CCOCC1 ZINC000033927953 384701350 /nfs/dbraw/zinc/70/13/50/384701350.db2.gz MICUGXWKYVNMTG-RDBSUJKOSA-N 0 0 239.359 2.078 50 30 BEEARN FC(F)(F)c1ccccc1OC[C@H]1CO1 ZINC000022171522 384740180 /nfs/dbraw/zinc/74/01/80/384740180.db2.gz RKCRMVILALALDZ-SSDOTTSWSA-N 0 0 218.174 2.483 50 30 BEEARN CCCC(C#N)(CCC)NC(=O)[C@@H]1CCCO1 ZINC000084740350 384763975 /nfs/dbraw/zinc/76/39/75/384763975.db2.gz OMIQPYBJUWFQFC-NSHDSACASA-N 0 0 238.331 2.144 50 30 BEEARN COC[C@@H](C)Nc1ccc(CC#N)cc1 ZINC000053173788 384770556 /nfs/dbraw/zinc/77/05/56/384770556.db2.gz PTZDTLYSIYZSMW-SNVBAGLBSA-N 0 0 204.273 2.199 50 30 BEEARN Cn1ncnc1NC(=O)CSc1ccccc1 ZINC000095417346 384823126 /nfs/dbraw/zinc/82/31/26/384823126.db2.gz 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CC[C@](C)(C#N)NC(=O)CCCc1ccccn1 ZINC000071903881 342773488 /nfs/dbraw/zinc/77/34/88/342773488.db2.gz BDECGQSVYCLGGR-CQSZACIVSA-N 0 0 245.326 2.213 50 30 BEEARN N#CCCN1CC(Oc2ccccc2Cl)C1 ZINC000097376098 342792052 /nfs/dbraw/zinc/79/20/52/342792052.db2.gz DSNAFMZHLZMZCG-UHFFFAOYSA-N 0 0 236.702 2.317 50 30 BEEARN CC(C)C(=O)[C@@H](C#N)c1nc2ccccc2[nH]1 ZINC000008746671 342804305 /nfs/dbraw/zinc/80/43/05/342804305.db2.gz RCMSBVGERUSHFV-SECBINFHSA-N 0 0 227.267 2.395 50 30 BEEARN CC[C@@]1(c2ccc(C)cc2)O[C@H]1C(=O)OC ZINC000059442535 539013972 /nfs/dbraw/zinc/01/39/72/539013972.db2.gz SAOBWPJSOLJQCY-AAEUAGOBSA-N 0 0 220.268 2.172 50 30 BEEARN CCc1ccc([C@]2(C)O[C@H]2C(=O)OC)cc1 ZINC000059442522 539013978 /nfs/dbraw/zinc/01/39/78/539013978.db2.gz WFHMMHPLSNLQBX-AAEUAGOBSA-N 0 0 220.268 2.036 50 30 BEEARN CC[C@]1(c2ccc(F)cc2)O[C@H]1C(=O)OC ZINC000059442548 539013998 /nfs/dbraw/zinc/01/39/98/539013998.db2.gz YLJFJWKYWZFVDN-CMPLNLGQSA-N 0 0 224.231 2.003 50 30 BEEARN COc1cc(/C=N/O)cc(Cl)c1OC ZINC000013111952 342863716 /nfs/dbraw/zinc/86/37/16/342863716.db2.gz BCUGMLNKGHDQES-VZUCSPMQSA-N 0 0 215.636 2.165 50 30 BEEARN CNNC(=S)Nc1cccc(SC)c1 ZINC000013659048 342869490 /nfs/dbraw/zinc/86/94/90/342869490.db2.gz MREIXTSZJNGSMD-UHFFFAOYSA-N 0 0 227.358 2.241 50 30 BEEARN CCCc1[nH]ccc1C(=O)N[C@@H](CC)CC#N ZINC000421859498 398309898 /nfs/dbraw/zinc/30/98/98/398309898.db2.gz FQCFPQHPSFZIQH-JTQLQIEISA-N 0 0 233.315 2.389 50 30 BEEARN Cc1cc(C)n(Cc2ccccc2C#N)n1 ZINC000016650091 342913714 /nfs/dbraw/zinc/91/37/14/342913714.db2.gz YZWYKQXTNJOCMO-UHFFFAOYSA-N 0 0 211.268 2.420 50 30 BEEARN Cc1cc(C(F)(F)Cl)c(C#N)c(=O)[nH]1 ZINC000004002736 398327692 /nfs/dbraw/zinc/32/76/92/398327692.db2.gz QZXBDQQTWVASPS-UHFFFAOYSA-N 0 0 218.590 2.255 50 30 BEEARN CCN(CC#N)C(=O)[C@H]1C[C@H]1c1ccc(F)cc1 ZINC000068241115 398329402 /nfs/dbraw/zinc/32/94/02/398329402.db2.gz BLFIEHHVECUJTB-STQMWFEESA-N 0 0 246.285 2.301 50 30 BEEARN CCN(CC#N)C(=O)[C@@H]1C[C@@H]1c1ccc(F)cc1 ZINC000068241112 398329455 /nfs/dbraw/zinc/32/94/55/398329455.db2.gz BLFIEHHVECUJTB-CHWSQXEVSA-N 0 0 246.285 2.301 50 30 BEEARN C#CC[C@@H](C(=O)C(C)(C)C)C(=O)C(C)(C)OC ZINC000020528614 187205589 /nfs/dbraw/zinc/20/55/89/187205589.db2.gz CZZFLZWZKPYEEZ-JTQLQIEISA-N 0 0 238.327 2.235 50 30 BEEARN CN(CCC#N)Cc1ccc(Cl)nc1 ZINC000019833412 342958985 /nfs/dbraw/zinc/95/89/85/342958985.db2.gz AZVZPDQSRKTZMW-UHFFFAOYSA-N 0 0 209.680 2.080 50 30 BEEARN CC(C)(C#N)NC(=O)OCc1ccccc1 ZINC000021297164 343008749 /nfs/dbraw/zinc/00/87/49/343008749.db2.gz DJQKBMUYZUEUBU-UHFFFAOYSA-N 0 0 218.256 2.215 50 30 in-vitro BEEARN Cc1nc(N=NCc2ccccc2O)sc1C ZINC000005697330 346917034 /nfs/dbraw/zinc/91/70/34/346917034.db2.gz LPXLFBOVAAFNNT-UHFFFAOYSA-N 0 0 247.323 2.333 50 30 BEEARN C=CCSCCNc1nc(C)cc(C)n1 ZINC000218875080 187227562 /nfs/dbraw/zinc/22/75/62/187227562.db2.gz KHJTZYZXWRPIPQ-UHFFFAOYSA-N 0 0 223.345 2.425 50 30 BEEARN C#CCNC(=O)Nc1ccc(C)c(Cl)c1 ZINC000018177958 166181703 /nfs/dbraw/zinc/18/17/03/166181703.db2.gz PTIXQMBEXDQULN-UHFFFAOYSA-N 0 0 222.675 2.403 50 30 BEEARN Cc1csc(N=NCc2ccccc2)n1 ZINC000031649526 343222335 /nfs/dbraw/zinc/22/23/35/343222335.db2.gz ISWPMJHILWYVLQ-GHXNOFRVSA-N 0 0 217.297 2.319 50 30 BEEARN C/C(=N/NC(N)=S)c1ccc2ccccc2c1 ZINC000005503009 187245324 /nfs/dbraw/zinc/24/53/24/187245324.db2.gz PMXAAMWMXCVPGX-DHDCSXOGSA-N 0 0 243.335 2.397 50 30 BEEARN C=C(Cl)CN[C@@](C)(CCC)C(=O)OC ZINC000071910886 187259959 /nfs/dbraw/zinc/25/99/59/187259959.db2.gz WUTZPIJUYWMCQH-JTQLQIEISA-N 0 0 219.712 2.060 50 30 BEEARN CC(C)(Cl)[C@@H](CC#N)CC1OCCO1 ZINC000000507787 346936339 /nfs/dbraw/zinc/93/63/39/346936339.db2.gz IJPDQUYLSRNNEB-QMMMGPOBSA-N 0 0 217.696 2.297 50 30 BEEARN C=C(C)Cn1cnc2cccc(F)c2c1=O ZINC000335842774 136354712 /nfs/dbraw/zinc/35/47/12/136354712.db2.gz RGFFHNVTAHHERE-UHFFFAOYSA-N 0 0 218.231 2.112 50 30 BEEARN Cc1ccnc(C(=O)c2cccc(C#N)c2)c1 ZINC000045028609 343521589 /nfs/dbraw/zinc/52/15/89/343521589.db2.gz GVJSPIOUNLISNO-UHFFFAOYSA-N 0 0 222.247 2.493 50 30 BEEARN CSc1ccc(C)c(C(=O)N(C)CC#N)c1 ZINC000069739432 187275289 /nfs/dbraw/zinc/27/52/89/187275289.db2.gz SOYVUONMLSZWSQ-UHFFFAOYSA-N 0 0 234.324 2.313 50 30 BEEARN C#CCN1CCO[C@H](c2ccccc2Cl)C1 ZINC000069520345 187276389 /nfs/dbraw/zinc/27/63/89/187276389.db2.gz GGVRKRGTGRGNHT-ZDUSSCGKSA-N 0 0 235.714 2.347 50 30 BEEARN C=CCc1ccc(N2CCCC2)nc1OC ZINC000039961347 187353778 /nfs/dbraw/zinc/35/37/78/187353778.db2.gz ADTKQGRMXYLSLK-UHFFFAOYSA-N 0 0 218.300 2.419 50 30 BEEARN C#CCNC(=O)CCCC1CCCCC1 ZINC000040162173 187354229 /nfs/dbraw/zinc/35/42/29/187354229.db2.gz PAMDFRHUFKRHCP-UHFFFAOYSA-N 0 0 207.317 2.486 50 30 BEEARN N#Cc1ccc(OC(F)F)c(F)c1F ZINC000095215479 187286412 /nfs/dbraw/zinc/28/64/12/187286412.db2.gz XYWRRKRCOHLPPX-UHFFFAOYSA-N 0 0 205.110 2.438 50 30 BEEARN CCOc1ccccc1/C=N\n1c(C)nnc1C ZINC000000046678 344081123 /nfs/dbraw/zinc/08/11/23/344081123.db2.gz UGDTUUVWQREVAC-ZROIWOOFSA-N 0 0 244.298 2.176 50 30 BEEARN CC[C@@H](O)c1nccn1Cc1ccc(C#N)s1 ZINC000585136958 344148513 /nfs/dbraw/zinc/14/85/13/344148513.db2.gz AHMNBKPIGFOAAE-LLVKDONJSA-N 0 0 247.323 2.308 50 30 BEEARN C=CCNc1ccccc1C(=O)NCC ZINC000133042895 344311825 /nfs/dbraw/zinc/31/18/25/344311825.db2.gz RCJOSDUJLPCGTF-UHFFFAOYSA-N 0 0 204.273 2.034 50 30 BEEARN CCn1nc(C)cc1-c1cnn([C@H](C)C#N)c1 ZINC000600794073 344375054 /nfs/dbraw/zinc/37/50/54/344375054.db2.gz SRFIPAGSIJBTNY-SNVBAGLBSA-N 0 0 229.287 2.160 50 30 BEEARN CCCCCCc1ccc(C#N)c(=O)[nH]1 ZINC000044126040 344397536 /nfs/dbraw/zinc/39/75/36/344397536.db2.gz NDPVAKPNGOPVEB-UHFFFAOYSA-N 0 0 204.273 2.369 50 30 BEEARN CC(C)/C=C1\CCCC\C1=N\NC(N)=S ZINC000004828235 344444794 /nfs/dbraw/zinc/44/47/94/344444794.db2.gz HCHGXAJSIXYCKG-KCOVVYJESA-N 0 0 225.361 2.332 50 30 BEEARN COc1ccc(C(C)(C)C(=O)N[C@@H](C)C#N)cc1 ZINC000152324486 344519766 /nfs/dbraw/zinc/51/97/66/344519766.db2.gz APOHBPRNORDQFW-JTQLQIEISA-N 0 0 246.310 2.001 50 30 BEEARN CSc1nncn1/N=C/c1ccccc1F ZINC000000255374 344661150 /nfs/dbraw/zinc/66/11/50/344661150.db2.gz OIVWVEHRZIAINN-AWNIVKPZSA-N 0 0 236.275 2.021 50 30 BEEARN C=C1C(=O)O[C@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@H](O)[C@@H]12 ZINC000004082277 187299829 /nfs/dbraw/zinc/29/98/29/187299829.db2.gz YCGJWERFZRIVQQ-JDRMZHCHSA-N 0 0 248.322 2.211 50 30 biogenic BEEARN CC(=O)C=C(C)NNc1[nH+]cnc2ccccc21 ZINC000004536924 187299765 /nfs/dbraw/zinc/29/97/65/187299765.db2.gz NFJFLYLWJCKRLH-VQHVLOKHSA-N 0 0 242.282 2.039 50 30 BEEARN N#CC(C#N)=NNc1cccc(Br)c1 ZINC000004194526 187299889 /nfs/dbraw/zinc/29/98/89/187299889.db2.gz UHSPMWWBUAYGQI-UHFFFAOYSA-N 0 0 249.071 2.264 50 30 BEEARN N#CCc1ccc(C(F)(F)F)nc1F ZINC000238590830 345088878 /nfs/dbraw/zinc/08/88/78/345088878.db2.gz ONYUTCLTMXDYFF-UHFFFAOYSA-N 0 0 204.126 2.306 50 30 BEEARN Clc1nccnc1N=NCc1ccco1 ZINC000252620106 345553053 /nfs/dbraw/zinc/55/30/53/345553053.db2.gz LXMIKUJWWQXTNH-UHFFFAOYSA-N 0 0 222.635 2.169 50 30 BEEARN C=CCN1C(=S)N=NC1C1CCCC1 ZINC000002526633 345582465 /nfs/dbraw/zinc/58/24/65/345582465.db2.gz CTVLUILOPVRQHJ-UHFFFAOYSA-N 0 0 209.318 2.410 50 30 BEEARN CCOc1ccc([C@]2(C)O[C@@H]2C#N)cc1 ZINC000306156872 537908457 /nfs/dbraw/zinc/90/84/57/537908457.db2.gz MDVWLUVCDLSYGW-NEPJUHHUSA-N 0 0 203.241 2.223 50 30 BEEARN CCC[C@H](C)OC(=O)c1c[nH]c(C#N)c1 ZINC000191657436 346055110 /nfs/dbraw/zinc/05/51/10/346055110.db2.gz SVRDARMLDAZZMR-QMMMGPOBSA-N 0 0 206.245 2.232 50 30 BEEARN C=CCn1c2ccccc2c2nnc(=S)[nH]c21 ZINC000013115085 187363643 /nfs/dbraw/zinc/36/36/43/187363643.db2.gz DOVCOZLCUCPOIE-UHFFFAOYSA-N 0 0 242.307 2.454 50 30 BEEARN C=CCOc1cccc(C(=O)NC(C)C)c1 ZINC000004843108 187363672 /nfs/dbraw/zinc/36/36/72/187363672.db2.gz RKHZKXOMKDRRRE-UHFFFAOYSA-N 0 0 219.284 2.390 50 30 BEEARN C=CCn1c(=S)[nH]nc1-c1ccc(N)cc1 ZINC000004161709 187363861 /nfs/dbraw/zinc/36/38/61/187363861.db2.gz JQCBOQCPGJTUBH-UHFFFAOYSA-N 0 0 232.312 2.376 50 30 BEEARN C=C(C)C(=O)OCC[C@H](C)OC(=O)C(=C)C ZINC000002003766 187364161 /nfs/dbraw/zinc/36/41/61/187364161.db2.gz VDYWHVQKENANGY-JTQLQIEISA-N 0 0 226.272 2.004 50 30 BEEARN C=CCSc1n[nH]c(-c2cccnc2)n1 ZINC000004391906 187314605 /nfs/dbraw/zinc/31/46/05/187314605.db2.gz SHGCEIQZBIDXEV-UHFFFAOYSA-N 0 0 218.285 2.145 50 30 BEEARN C=CC[C@H](C(C)=O)C(=O)Nc1ccccc1 ZINC000005379066 346201229 /nfs/dbraw/zinc/20/12/29/346201229.db2.gz UHMUCSVRXRBESM-GFCCVEGCSA-N 0 0 217.268 2.406 50 30 BEEARN CN(CCC#N)C(=O)c1cc2cc(F)ccc2[nH]1 ZINC000005348794 346195895 /nfs/dbraw/zinc/19/58/95/346195895.db2.gz BEEOSGIDTBAMEL-UHFFFAOYSA-N 0 0 245.257 2.293 50 30 BEEARN Cc1cccc(C2(C(=O)NCC#N)CCCC2)c1 ZINC000069586983 179050957 /nfs/dbraw/zinc/05/09/57/179050957.db2.gz OINLXYZBQTWDDW-UHFFFAOYSA-N 0 0 242.322 2.447 50 30 BEEARN COc1cc(C#N)ccc1OCc1cc(C)no1 ZINC000020253688 347096696 /nfs/dbraw/zinc/09/66/96/347096696.db2.gz JGAGLINAWVDKJX-UHFFFAOYSA-N 0 0 244.250 2.442 50 30 BEEARN C=CCNC(=O)c1ccc(OCC=C)cc1 ZINC000004868531 346610521 /nfs/dbraw/zinc/61/05/21/346610521.db2.gz HNDRBVFWBDLJKE-UHFFFAOYSA-N 0 0 217.268 2.167 50 30 BEEARN Cc1cccc(O[C@@H](C)C(=O)Nc2nc[nH]n2)c1 ZINC000004834293 179173873 /nfs/dbraw/zinc/17/38/73/179173873.db2.gz CJNPKJOVINRYLX-VIFPVBQESA-N 0 0 246.270 2.169 50 30 BEEARN O=C1NC2=C(C(=O)CCC2)[C@@H](c2ccccc2)N1 ZINC000005737989 347217104 /nfs/dbraw/zinc/21/71/04/347217104.db2.gz CWJIPAGNXXXBNP-CYBMUJFWSA-N 0 0 242.278 2.048 50 30 BEEARN Cc1cccc([C@H]2CC(N)=CC(=O)C2)c1 ZINC000022126759 179189904 /nfs/dbraw/zinc/18/99/04/179189904.db2.gz IXDWSPSKPFZFJL-NSHDSACASA-N 0 0 201.269 2.284 50 30 BEEARN N#Cc1ncn(Cc2cccc3ccccc32)n1 ZINC000014143246 362835567 /nfs/dbraw/zinc/83/55/67/362835567.db2.gz OGPFTZKVIOQPSD-UHFFFAOYSA-N 0 0 234.262 2.351 50 30 BEEARN Cn1cc(/C=C2\Cc3ccccc3C2=O)cn1 ZINC000014176019 362838387 /nfs/dbraw/zinc/83/83/87/362838387.db2.gz IANJSIZLJSATMW-WUXMJOGZSA-N 0 0 224.263 2.243 50 30 BEEARN Cc1ccccc1C=Nn1cn[nH]c1=S ZINC000005730778 179244829 /nfs/dbraw/zinc/24/48/29/179244829.db2.gz KNDOMGRGAVGGPS-WUXMJOGZSA-N 0 0 218.285 2.131 50 30 BEEARN C=CCN(CC1CC1)C(=O)[C@H]([NH3+])c1ccccc1 ZINC000195554752 347639986 /nfs/dbraw/zinc/63/99/86/347639986.db2.gz YHMRXEDEXLIMQO-CQSZACIVSA-N 0 0 244.338 2.111 50 30 BEEARN C=CCCOC(=O)[C@@H](C)NC(=O)OC(C)(C)C ZINC000084098961 166266624 /nfs/dbraw/zinc/26/66/24/166266624.db2.gz LDJHGGGKVXPBGT-SECBINFHSA-N 0 0 243.303 2.019 50 30 BEEARN Cc1ccccc1SCC(=O)Nc1nc[nH]n1 ZINC000023143448 179315349 /nfs/dbraw/zinc/31/53/49/179315349.db2.gz OUFSRNWPZNRBAK-UHFFFAOYSA-N 0 0 248.311 2.493 50 30 BEEARN Cc1ccccc1O[C@@H](C)C(=O)Nc1nc[nH]n1 ZINC000004832719 179312309 /nfs/dbraw/zinc/31/23/09/179312309.db2.gz LEBAOHSNWWLOKV-VIFPVBQESA-N 0 0 246.270 2.169 50 30 BEEARN COc1ncc(C#N)c(C)c1Br ZINC000616575819 349094788 /nfs/dbraw/zinc/09/47/88/349094788.db2.gz IGXQLAVKJVHVMS-UHFFFAOYSA-N 0 0 227.061 2.033 50 30 BEEARN CCCNc1ccc(C#N)cc1[N+](=O)[O-] ZINC000035121313 190986295 /nfs/dbraw/zinc/98/62/95/190986295.db2.gz YPYRGACIMFEUCM-UHFFFAOYSA-N 0 0 205.217 2.288 50 30 BEEARN Cc1nn(-c2ccccc2)c2ncc(C#N)c(N)c12 ZINC000019897360 180329982 /nfs/dbraw/zinc/32/99/82/180329982.db2.gz KRQZKQIUHRKBGE-UHFFFAOYSA-N 0 0 249.277 2.183 50 30 BEEARN C=CCN(CC(OC)OC)c1ccccc1 ZINC000096012825 166325752 /nfs/dbraw/zinc/32/57/52/166325752.db2.gz DLOYONSPIWDIBD-UHFFFAOYSA-N 0 0 221.300 2.298 50 30 BEEARN Cc1nn(C)cc1/C=C/C(=O)c1ccc(O)cc1 ZINC000004349828 180365905 /nfs/dbraw/zinc/36/59/05/180365905.db2.gz ABAWOOLKLLGUCV-VMPITWQZSA-N 0 0 242.278 2.330 50 30 BEEARN Cc1nn(C)cc1/C=C1\Nc2ccccc2C1=O ZINC000101610360 180365920 /nfs/dbraw/zinc/36/59/20/180365920.db2.gz LQUKCLUSJCWNPJ-QPEQYQDCSA-N 0 0 239.278 2.378 50 30 BEEARN Cc1nn(C)cc1[C@H](C)Nc1ncccc1C#N ZINC000075138149 180382951 /nfs/dbraw/zinc/38/29/51/180382951.db2.gz WEBSATYHIRZGFH-VIFPVBQESA-N 0 0 241.298 2.168 50 30 BEEARN Cc1nn(CCC#N)c(C)c1Br ZINC000002081556 180386207 /nfs/dbraw/zinc/38/62/07/180386207.db2.gz VNMFMVUASGXFFE-UHFFFAOYSA-N 0 0 228.093 2.176 50 30 BEEARN Cc1nn(CCC#N)c2c1[C@@H]1[C@H](C2)C1(C)C ZINC000002475989 180386280 /nfs/dbraw/zinc/38/62/80/180386280.db2.gz ZLFSRLUJTCAXNT-CABZTGNLSA-N 0 0 215.300 2.401 50 30 BEEARN Cc1nnc(C)n1/N=C/C=C/c1ccco1 ZINC000033344410 180398800 /nfs/dbraw/zinc/39/88/00/180398800.db2.gz KGTBJYDTRLYHMO-PPRDQHCASA-N 0 0 216.244 2.035 50 30 BEEARN Cc1nnc(COc2cccc(Cl)c2C#N)o1 ZINC000079084371 180416303 /nfs/dbraw/zinc/41/63/03/180416303.db2.gz BBGSEOBVWQSWDR-UHFFFAOYSA-N 0 0 249.657 2.482 50 30 BEEARN C=CCOc1ccc(COC(C)=O)cc1OC ZINC000002137432 191114104 /nfs/dbraw/zinc/11/41/04/191114104.db2.gz PMCRUVXPKPYGIA-UHFFFAOYSA-N 0 0 236.267 2.323 50 30 biogenic BEEARN C=C(Br)CN(C)C[C@H]1CCCCO1 ZINC000052442860 191115251 /nfs/dbraw/zinc/11/52/51/191115251.db2.gz IYMWWXMVKYFNGM-SNVBAGLBSA-N 0 0 248.164 2.396 50 30 BEEARN Cc1c(C#N)c2cc([N+](=O)[O-])ccc2n1C ZINC000000977806 350962172 /nfs/dbraw/zinc/96/21/72/350962172.db2.gz XRIAQMKRNUPCCF-UHFFFAOYSA-N 0 0 215.212 2.267 50 30 BEEARN CCCCCCCCN1C(=O)[C@@H]2C[C@@H]2C1=O ZINC000100935795 168652599 /nfs/dbraw/zinc/65/25/99/168652599.db2.gz OARPPWYKZSLDTJ-PHIMTYICSA-N 0 0 223.316 2.352 50 30 BEEARN C=CCOc1ccccc1/C=C\[N+](=O)[O-] ZINC000005847583 351262790 /nfs/dbraw/zinc/26/27/90/351262790.db2.gz WTKZARGFWZNWIB-FPLPWBNLSA-N 0 0 205.213 2.499 50 30 BEEARN C=C(C)COc1cccc(C(=O)NC)c1 ZINC000008570622 187711619 /nfs/dbraw/zinc/71/16/19/187711619.db2.gz KZKGLZVOSCUYBM-UHFFFAOYSA-N 0 0 205.257 2.001 50 30 BEEARN C=CCN1C(=O)[C@H](C)CN1c1ccccc1 ZINC000098213553 166351053 /nfs/dbraw/zinc/35/10/53/166351053.db2.gz AACBSODMRGHSTH-LLVKDONJSA-N 0 0 216.284 2.072 50 30 BEEARN C=C[C@H](C)OC(=O)c1cnn(C(C)(C)C)c1 ZINC000187617478 352556428 /nfs/dbraw/zinc/55/64/28/352556428.db2.gz WRMCDTOJEBEMQX-VIFPVBQESA-N 0 0 222.288 2.369 50 30 BEEARN CCN(CC#N)CCCc1ccccc1 ZINC000045061145 352560157 /nfs/dbraw/zinc/56/01/57/352560157.db2.gz SEPWCNJSUTYXSH-UHFFFAOYSA-N 0 0 202.301 2.465 50 30 BEEARN CC(C)CNC(=O)CCc1ccc(C#N)cc1 ZINC000010754842 187931644 /nfs/dbraw/zinc/93/16/44/187931644.db2.gz YDUDZHJFSXORPD-UHFFFAOYSA-N 0 0 230.311 2.263 50 30 BEEARN CC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000000040048 187923596 /nfs/dbraw/zinc/92/35/96/187923596.db2.gz SVVQBULYYMXCDX-UHFFFAOYSA-N 0 0 206.270 2.067 50 30 BEEARN N#Cc1ccc(-n2nnc3ccccc32)cc1C#N ZINC000000063579 187923883 /nfs/dbraw/zinc/92/38/83/187923883.db2.gz HABCUEXJOHGRQG-UHFFFAOYSA-N 0 0 245.245 2.164 50 30 BEEARN CC(C)C[C@H](C#N)NC(=O)Cc1ccc(F)cc1 ZINC000057536882 187955981 /nfs/dbraw/zinc/95/59/81/187955981.db2.gz IKIIARBFNAFSGC-CYBMUJFWSA-N 0 0 248.301 2.423 50 30 BEEARN C=CC[C@H](CC)NC(=O)N[C@H]1CCSC1 ZINC000253427179 188048808 /nfs/dbraw/zinc/04/88/08/188048808.db2.gz WWJXEMDDZSVSFJ-UWVGGRQHSA-N 0 0 228.361 2.146 50 30 BEEARN C=C[C@@H](C)NC(=O)NC1Cc2ccccc2C1 ZINC000097140325 188050630 /nfs/dbraw/zinc/05/06/30/188050630.db2.gz WGYSZZIVWWEFTF-SNVBAGLBSA-N 0 0 230.311 2.028 50 30 BEEARN CC#CCn1c2ccccc2nc1[C@H](C)O ZINC000097144489 188051092 /nfs/dbraw/zinc/05/10/92/188051092.db2.gz REBNWLNXYNJWDC-JTQLQIEISA-N 0 0 214.268 2.113 50 30 BEEARN C=CC[C@H](C)NC(=O)N[C@H](C)C1CCOCC1 ZINC000097016000 188051259 /nfs/dbraw/zinc/05/12/59/188051259.db2.gz ZSMBTAVDVHNWFM-WDEREUQCSA-N 0 0 240.347 2.065 50 30 BEEARN C=CCn1c(CN(C)C(C)=O)nc2ccccc21 ZINC000009250274 188052047 /nfs/dbraw/zinc/05/20/47/188052047.db2.gz HTCUAVVEQGXBLB-UHFFFAOYSA-N 0 0 243.310 2.201 50 30 BEEARN C=C(C)[C@@H]1CC[C@]2(C)OC(=O)N(N(C)C)[C@]12C ZINC000004482347 188052123 /nfs/dbraw/zinc/05/21/23/188052123.db2.gz LGEHZYPILQDWCU-WCFLWFBJSA-N 0 0 238.331 2.419 50 30 BEEARN C=C1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@H]2[C@H](C)CC[C@@H]13 ZINC000003982481 188052227 /nfs/dbraw/zinc/05/22/27/188052227.db2.gz QWQSMEDUZQDVLA-KPHNHPKPSA-N 0 0 248.322 2.452 50 30 biogenic,in-vitro BEEARN FC(F)(F)C(F)(F)C(F)(F)[C@H]1CO1 ZINC000005480497 180878366 /nfs/dbraw/zinc/87/83/66/180878366.db2.gz LTJNLPWVUOGYDI-UWTATZPHSA-N 0 0 212.064 2.218 50 30 BEEARN CCc1c(C(=O)N[C@@H](C)C#N)cnn1C(C)(C)C ZINC000331181970 353227323 /nfs/dbraw/zinc/22/73/23/353227323.db2.gz HMZNBOSDOWEPHQ-VIFPVBQESA-N 0 0 248.330 2.417 50 30 BEEARN C=C(C)COc1cc(C=O)ccc1OC ZINC000019512050 188231961 /nfs/dbraw/zinc/23/19/61/188231961.db2.gz XNURPTVOCKGBOJ-UHFFFAOYSA-N 0 0 206.241 2.463 50 30 BEEARN N#Cc1ccc(CNc2ccc(CCO)cc2)o1 ZINC000095964698 188271578 /nfs/dbraw/zinc/27/15/78/188271578.db2.gz LCMBKOXLMPABHU-UHFFFAOYSA-N 0 0 242.278 2.298 50 30 BEEARN N#CCc1ccc(OC(=O)c2cccnc2)cc1 ZINC000000077871 188272692 /nfs/dbraw/zinc/27/26/92/188272692.db2.gz OKNFFXGRBNTDRI-UHFFFAOYSA-N 0 0 238.246 2.367 50 30 BEEARN C#CCN1N=C(C(C)(C)C)CSC1=O ZINC000000341039 188273705 /nfs/dbraw/zinc/27/37/05/188273705.db2.gz GSGRAFKHWUGDFP-UHFFFAOYSA-N 0 0 210.302 2.191 50 30 BEEARN CC(C)(C)c1ccc(C(=O)NCC#N)cc1 ZINC000002745037 188275506 /nfs/dbraw/zinc/27/55/06/188275506.db2.gz RTQMUOJAWPOAHM-UHFFFAOYSA-N 0 0 216.284 2.237 50 30 BEEARN CC(C)(C)c1csc(NC(=O)CC#N)n1 ZINC000003887098 188276062 /nfs/dbraw/zinc/27/60/62/188276062.db2.gz KELKOCKBZGULER-UHFFFAOYSA-N 0 0 223.301 2.293 50 30 BEEARN CC(C)N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000003956991 188276087 /nfs/dbraw/zinc/27/60/87/188276087.db2.gz YGIXYAIGWMAGIB-UHFFFAOYSA-N 0 0 238.203 2.311 50 30 BEEARN N#CCCn1nc(C(F)(F)F)c2c1CCC2 ZINC000012394584 188279113 /nfs/dbraw/zinc/27/91/13/188279113.db2.gz UGXRIIOQCFCRBR-UHFFFAOYSA-N 0 0 229.205 2.304 50 30 BEEARN N#CCCCSc1nnc(-c2ccc[nH]2)o1 ZINC000018365582 188280961 /nfs/dbraw/zinc/28/09/61/188280961.db2.gz DAOAWNYBENTHOU-UHFFFAOYSA-N 0 0 234.284 2.461 50 30 BEEARN C=CCCC(=O)N1CCC2(CC1)OCCS2 ZINC000070637183 188286873 /nfs/dbraw/zinc/28/68/73/188286873.db2.gz QYFVQNBFVPFANO-UHFFFAOYSA-N 0 0 241.356 2.035 50 30 BEEARN C=CCCC(=O)N(CCOC)Cc1ccoc1 ZINC000090746918 188304963 /nfs/dbraw/zinc/30/49/63/188304963.db2.gz SGYLJMULJCXNGZ-UHFFFAOYSA-N 0 0 237.299 2.221 50 30 BEEARN N#Cc1ccc(OC(F)(F)F)c([N+](=O)[O-])c1 ZINC000085471908 188317293 /nfs/dbraw/zinc/31/72/93/188317293.db2.gz WFAHTXKLIWKTAQ-UHFFFAOYSA-N 0 0 232.117 2.365 50 30 BEEARN CN(C)c1cccc(Br)c1C#N ZINC000095495714 188319846 /nfs/dbraw/zinc/31/98/46/188319846.db2.gz YSQKHXKDOBKTSC-UHFFFAOYSA-N 0 0 225.089 2.387 50 30 BEEARN CCOc1ccccc1NC(=O)C1(C#N)CC1 ZINC000044225581 188326142 /nfs/dbraw/zinc/32/61/42/188326142.db2.gz SJTNVGPASKSFFJ-UHFFFAOYSA-N 0 0 230.267 2.328 50 30 BEEARN C=C(C)COc1cccc(C(=O)NCC)c1 ZINC000006746644 188332614 /nfs/dbraw/zinc/33/26/14/188332614.db2.gz YCJZULMSKXNUCC-UHFFFAOYSA-N 0 0 219.284 2.391 50 30 BEEARN O=[N+]([O-])c1ccc(C=NNCC(F)(F)F)cc1 ZINC000004578762 353381861 /nfs/dbraw/zinc/38/18/61/353381861.db2.gz NBJJRDUJDFCIRS-UHFFFAOYSA-N 0 0 247.176 2.081 50 30 BEEARN C#Cc1cccc(NC(=O)N2CCCC2)c1 ZINC000040498766 188396950 /nfs/dbraw/zinc/39/69/50/188396950.db2.gz FUJPEXAZEQJJEM-UHFFFAOYSA-N 0 0 214.268 2.296 50 30 BEEARN C=C(CC(C(=O)OC)C(=O)OC)c1ccccc1 ZINC000071766135 188401870 /nfs/dbraw/zinc/40/18/70/188401870.db2.gz DCNZLKOZLRSBHL-UHFFFAOYSA-N 0 0 248.278 2.052 50 30 BEEARN C=C(C)CN1C(=S)N=NC1c1ccncc1 ZINC000005685833 188407249 /nfs/dbraw/zinc/40/72/49/188407249.db2.gz GYHJQLOQTQUOHY-UHFFFAOYSA-N 0 0 232.312 2.205 50 30 BEEARN C[C@@H]1SC(=O)C[C@@H]1[C@@]1(C)C=CC(=O)S1 ZINC000252426676 363239217 /nfs/dbraw/zinc/23/92/17/363239217.db2.gz KJHMPSABSLBBRF-MHYGZLNHSA-N 0 0 228.338 2.243 50 30 BEEARN N#CCC(=O)Nc1nc(-c2ccncc2)cs1 ZINC000006056527 181034157 /nfs/dbraw/zinc/03/41/57/181034157.db2.gz QAUZAUFCZQAPNA-UHFFFAOYSA-N 0 0 244.279 2.057 50 30 BEEARN N#CCC(=O)Nc1cc([N+](=O)[O-])ccc1Cl ZINC000006321332 181034372 /nfs/dbraw/zinc/03/43/72/181034372.db2.gz FWTFYRRCXSMWIS-UHFFFAOYSA-N 0 0 239.618 2.100 50 30 BEEARN N#CCCN1CC[C@H](c2ccccc2)C1 ZINC000050266849 181038170 /nfs/dbraw/zinc/03/81/70/181038170.db2.gz SRVYSDUENQJXPJ-ZDUSSCGKSA-N 0 0 200.285 2.390 50 30 BEEARN N#CCN(C(=O)c1cc2ccccc2[nH]1)C1CC1 ZINC000058293359 181039547 /nfs/dbraw/zinc/03/95/47/181039547.db2.gz LPICIBIYXGFGJN-UHFFFAOYSA-N 0 0 239.278 2.296 50 30 BEEARN N#CCOc1ccc2c3c(c(=O)oc2c1)CCC3 ZINC000001778820 181043921 /nfs/dbraw/zinc/04/39/21/181043921.db2.gz CTCDJYZLTPXDCR-UHFFFAOYSA-N 0 0 241.246 2.184 50 30 BEEARN N#CC[C@H]1CC(c2ccc(F)cc2)=NO1 ZINC000034929263 181045666 /nfs/dbraw/zinc/04/56/66/181045666.db2.gz DAVCBDWHWSMUQY-JTQLQIEISA-N 0 0 204.204 2.232 50 30 BEEARN N#CCn1cc(C(F)(F)F)cc(Cl)c1=O ZINC000033513362 181052047 /nfs/dbraw/zinc/05/20/47/181052047.db2.gz YWEPFZZCKFRDFU-UHFFFAOYSA-N 0 0 236.580 2.044 50 30 BEEARN N#C[C@@H](NCc1ccccc1)C1CCOCC1 ZINC000052178775 181057286 /nfs/dbraw/zinc/05/72/86/181057286.db2.gz RFRMCLSXWSTZKD-CQSZACIVSA-N 0 0 230.311 2.095 50 30 BEEARN N#C[C@@H](C(=O)C1CC1)c1ccc(F)cc1 ZINC000036930913 181053975 /nfs/dbraw/zinc/05/39/75/181053975.db2.gz QXJZSMAUMVAXOE-LLVKDONJSA-N 0 0 203.216 2.412 50 30 BEEARN N#C[C@@H](c1ccc(O)cc1)N1CCCCC1 ZINC000049759709 181057870 /nfs/dbraw/zinc/05/78/70/181057870.db2.gz HNFAREZIVBKEJQ-ZDUSSCGKSA-N 0 0 216.284 2.443 50 30 biogenic,in-vitro BEEARN N#C[C@H](c1c[nH]c2ccccc21)N1CCOCC1 ZINC000019797952 181066996 /nfs/dbraw/zinc/06/69/96/181066996.db2.gz NTHGJKXLKFTSCN-CQSZACIVSA-N 0 0 241.294 2.065 50 30 BEEARN N#C[C@@](F)(Br)C(F)(F)F ZINC000004329270 181061684 /nfs/dbraw/zinc/06/16/84/181061684.db2.gz UYKONJMGEVDWRP-REOHCLBHSA-N 0 0 205.936 2.133 50 30 BEEARN N#Cc1c(Br)cccc1C=O ZINC000059736417 181072586 /nfs/dbraw/zinc/07/25/86/181072586.db2.gz ARJDOXNDDNCROH-UHFFFAOYSA-N 0 0 210.030 2.133 50 30 BEEARN N#Cc1c(C/C=N/O)onc1-c1ccccc1 ZINC000004038663 181073063 /nfs/dbraw/zinc/07/30/63/181073063.db2.gz SQVBDJBZCFCNMS-VGOFMYFVSA-N 0 0 227.223 2.216 50 30 BEEARN N#Cc1c(F)ccc(C2OCCO2)c1Cl ZINC000098095405 181074865 /nfs/dbraw/zinc/07/48/65/181074865.db2.gz QSLZDARSXGFKIV-UHFFFAOYSA-N 0 0 227.622 2.396 50 30 BEEARN N#C[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000002559750 181069307 /nfs/dbraw/zinc/06/93/07/181069307.db2.gz AUVGQGIWVNDVSL-GFCCVEGCSA-N 0 0 230.267 2.311 50 30 BEEARN N#Cc1cc(Br)cc(Cl)n1 ZINC000156746813 181081521 /nfs/dbraw/zinc/08/15/21/181081521.db2.gz ZFLIBHNMSZUJON-UHFFFAOYSA-N 0 0 217.453 2.369 50 30 BEEARN N#Cc1cc2n[nH]cc2c(Br)c1 ZINC000014984984 181081955 /nfs/dbraw/zinc/08/19/55/181081955.db2.gz MECMIAFNEMHEPY-UHFFFAOYSA-N 0 0 222.045 2.197 50 30 BEEARN N#Cc1cc2[nH]cnc2c(Br)c1 ZINC000095215349 181082127 /nfs/dbraw/zinc/08/21/27/181082127.db2.gz MNRCWAVJRZLRRE-UHFFFAOYSA-N 0 0 222.045 2.197 50 30 BEEARN N#Cc1c(NC(N)=S)sc2c1CCCC2 ZINC000000194836 181078424 /nfs/dbraw/zinc/07/84/24/181078424.db2.gz RXFJFOVXELTSCW-UHFFFAOYSA-N 0 0 237.353 2.154 50 30 BEEARN N#Cc1c[nH]c(C(=O)N2CCC[C@H]3CCC[C@H]32)c1 ZINC000095406976 181079555 /nfs/dbraw/zinc/07/95/55/181079555.db2.gz DFVHXOZITHNVOM-DGCLKSJQSA-N 0 0 243.310 2.291 50 30 BEEARN C=CCNC(=O)[C@H](C)Oc1cccc(C)c1 ZINC000033671904 166389173 /nfs/dbraw/zinc/38/91/73/166389173.db2.gz VWDFIAICUYLJFN-NSHDSACASA-N 0 0 219.284 2.065 50 30 BEEARN N#Cc1cc(F)c(N)c(Br)c1F ZINC000034330885 181086876 /nfs/dbraw/zinc/08/68/76/181086876.db2.gz CGPLHHFKFCRIEY-UHFFFAOYSA-N 0 0 233.015 2.181 50 30 BEEARN N#Cc1cc(Cl)ccc1O[C@@H]1CCOC1 ZINC000072266681 181087170 /nfs/dbraw/zinc/08/71/70/181087170.db2.gz YBBMOMLSAPSIDM-SNVBAGLBSA-N 0 0 223.659 2.379 50 30 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30 BEEARN CCOP(=O)(OCC)[C@@H](C=O)CC ZINC000002440827 170469705 /nfs/dbraw/zinc/46/97/05/170469705.db2.gz ONMKQITYYSLIOI-MRVPVSSYSA-N 0 0 208.194 2.230 50 30 BEEARN CC[C@@H](O)C#C[C@@]1(C)CCCC(C)(C)O1 ZINC000000286602 170917881 /nfs/dbraw/zinc/91/78/81/170917881.db2.gz UFKBZKNMUMXNIU-DGCLKSJQSA-N 0 0 210.317 2.499 50 30 biogenic BEEARN CC[C@@](C)(C#N)OC(=O)c1occc1C ZINC000095997386 171163894 /nfs/dbraw/zinc/16/38/94/171163894.db2.gz LXHMKGLBOBYGKB-NSHDSACASA-N 0 0 207.229 2.437 50 30 BEEARN CC[C@@](C)(c1ccc(C#N)cc1)[N+](=O)[O-] ZINC000002141674 171193135 /nfs/dbraw/zinc/19/31/35/171193135.db2.gz VLLWAXJWBUWVEG-NSHDSACASA-N 0 0 204.229 2.460 50 30 BEEARN CC[C@H](C)NC(=O)Nc1cc(C#N)ccc1OC ZINC000050107654 171330541 /nfs/dbraw/zinc/33/05/41/171330541.db2.gz URXYKYYMBMDNND-VIFPVBQESA-N 0 0 247.298 2.487 50 30 BEEARN CC[C@H](C)NC(=O)c1cccc(C#N)c1 ZINC000019485710 171337828 /nfs/dbraw/zinc/33/78/28/171337828.db2.gz GCELULGEEVODGM-VIFPVBQESA-N 0 0 202.257 2.087 50 30 BEEARN CC[C@H](C)[C@H](C)Nc1nccnc1C#N ZINC000054377875 171392302 /nfs/dbraw/zinc/39/23/02/171392302.db2.gz PVFCYOXBPBSSBR-IUCAKERBSA-N 0 0 204.277 2.195 50 30 BEEARN CC[C@](C)(O)CNc1c(C#N)cccc1C#N ZINC000170086260 171705282 /nfs/dbraw/zinc/70/52/82/171705282.db2.gz DNNJEZOHDYRSJA-ZDUSSCGKSA-N 0 0 229.283 2.003 50 30 BEEARN CCc1ccsc1C(=O)N[C@H](C#N)CC ZINC000069587982 171906844 /nfs/dbraw/zinc/90/68/44/171906844.db2.gz GOOCHIXKDNWGPW-VIFPVBQESA-N 0 0 222.313 2.342 50 30 BEEARN CCn1c(C)nnc1Sc1ccc(C#N)cn1 ZINC000069519844 172142737 /nfs/dbraw/zinc/14/27/37/172142737.db2.gz WFBAGDZZNGJQSV-UHFFFAOYSA-N 0 0 245.311 2.024 50 30 BEEARN CN(C)/C=C/C(=O)c1cc(F)cc(F)c1 ZINC000087282838 172349436 /nfs/dbraw/zinc/34/94/36/172349436.db2.gz GCZWINPSKRVANB-ONEGZZNKSA-N 0 0 211.211 2.223 50 30 BEEARN CN(C)/C=C/C(=O)c1c[nH]c2ccccc12 ZINC000001400605 172350113 /nfs/dbraw/zinc/35/01/13/172350113.db2.gz ZKAFMCYNLUNRHE-BQYQJAHWSA-N 0 0 214.268 2.426 50 30 BEEARN CN(C)/C=C1\COc2ccc(Cl)cc2C1=O ZINC000033364923 172351121 /nfs/dbraw/zinc/35/11/21/172351121.db2.gz JCCGUZOJHMHZKT-SOFGYWHQSA-N 0 0 237.686 2.361 50 30 BEEARN CN(C)/C=[NH+]/c1cc(Cl)ccc1C(=O)[O-] ZINC000004050097 172352343 /nfs/dbraw/zinc/35/23/43/172352343.db2.gz RUZFLYPLALWQFC-WUXMJOGZSA-N 0 0 226.663 2.260 50 30 BEEARN CN(CCC#N)C(=O)c1ccc(Cl)cc1F ZINC000019833783 172665302 /nfs/dbraw/zinc/66/53/02/172665302.db2.gz PAYCYGIUEGTHGF-UHFFFAOYSA-N 0 0 240.665 2.465 50 30 BEEARN CNC(=O)c1ccc(NC2(C#N)CCC2)cc1F ZINC000095093221 173311032 /nfs/dbraw/zinc/31/10/32/173311032.db2.gz AAIGLIMPDRXLFW-UHFFFAOYSA-N 0 0 247.273 2.043 50 30 BEEARN CO/N=C(\c1ccccc1)c1cccnc1 ZINC000009906069 173492133 /nfs/dbraw/zinc/49/21/33/173492133.db2.gz DCSQUVKOOWDPIA-FYWRMAATSA-N 0 0 212.252 2.480 50 30 BEEARN COC(=O)c1cc2oc(C)c(C)c2n1C[C@H]1CO1 ZINC000002531949 173864282 /nfs/dbraw/zinc/86/42/82/173864282.db2.gz KUDPRKCTWSDMPJ-VIFPVBQESA-N 0 0 249.266 2.037 50 30 BEEARN COC(C)(C)CNc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000097142239 173944037 /nfs/dbraw/zinc/94/40/37/173944037.db2.gz BQWGWALVUYDRQF-UHFFFAOYSA-N 0 0 249.270 2.303 50 30 BEEARN COCC(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025837693 174057579 /nfs/dbraw/zinc/05/75/79/174057579.db2.gz HSOOXOXKPVOVOZ-UHFFFAOYSA-N 0 0 232.283 2.073 50 30 BEEARN COCCCOc1cc(C)ccc1C#N ZINC000051598462 174257407 /nfs/dbraw/zinc/25/74/07/174257407.db2.gz DLMATKYJBLIQFC-UHFFFAOYSA-N 0 0 205.257 2.282 50 30 BEEARN CO[C@@H](C)CCOC(=O)c1cccc(CC#N)c1 ZINC000096442889 174692078 /nfs/dbraw/zinc/69/20/78/174692078.db2.gz UIWNQASKIGJZSE-NSHDSACASA-N 0 0 247.294 2.334 50 30 BEEARN COc1cc(/C=C/C(C)=O)cc(OC)c1OC ZINC000000159662 174940499 /nfs/dbraw/zinc/94/04/99/174940499.db2.gz DPZIOGVAJXVGGL-AATRIKPKSA-N 0 0 236.267 2.315 50 30 BEEARN COc1ccc(-c2nc(C#N)c(N(C)C)o2)cc1 ZINC000000179122 175038846 /nfs/dbraw/zinc/03/88/46/175038846.db2.gz PRNFFRNJMODRIN-UHFFFAOYSA-N 0 0 243.266 2.288 50 30 BEEARN COc1ccc(/C=C/C(=O)[C@]2(C)CO2)cc1OC ZINC000000518616 175047248 /nfs/dbraw/zinc/04/72/48/175047248.db2.gz BVWFKZUUAAEAPP-DYLGSBMWSA-N 0 0 248.278 2.075 50 30 biogenic BEEARN COc1ccc(C#Cn2nnc3ccccc32)cc1 ZINC000001865019 175051208 /nfs/dbraw/zinc/05/12/08/175051208.db2.gz QFCMXLTZVNVKMV-UHFFFAOYSA-N 0 0 249.273 2.297 50 30 BEEARN COc1ccc(Br)cc1/C=N\O ZINC000016917170 175051521 /nfs/dbraw/zinc/05/15/21/175051521.db2.gz FOPPMJDZHLMQIP-YHYXMXQVSA-N 0 0 230.061 2.266 50 30 BEEARN COc1ccc(C#N)cc1OC(F)(F)F ZINC000091252276 175051835 /nfs/dbraw/zinc/05/18/35/175051835.db2.gz DDKKATZYULLWQH-UHFFFAOYSA-N 0 0 217.146 2.465 50 30 BEEARN COc1ccc(C#N)cc1COCc1ncc[nH]1 ZINC000095990975 175051969 /nfs/dbraw/zinc/05/19/69/175051969.db2.gz AQEZYZITXHHGNT-UHFFFAOYSA-N 0 0 243.266 2.007 50 30 BEEARN COc1ccc(CNC(C)=C2CCOC2=O)cc1 ZINC000004369435 175083234 /nfs/dbraw/zinc/08/32/34/175083234.db2.gz ISACPQUZOLETKU-QQFZQELXSA-N 0 0 247.294 2.219 50 30 BEEARN COc1ccc(OC(F)(F)F)cc1C#N ZINC000002527886 175162759 /nfs/dbraw/zinc/16/27/59/175162759.db2.gz FJFWRXJVLWLALW-UHFFFAOYSA-N 0 0 217.146 2.465 50 30 BEEARN COc1ccc(Oc2ncc(C#N)cn2)cc1 ZINC000001396402 175173676 /nfs/dbraw/zinc/17/36/76/175173676.db2.gz YYQMIODVDMZMHK-UHFFFAOYSA-N 0 0 227.223 2.149 50 30 BEEARN COc1ccc([C@@](C)(C#N)CC#N)cc1 ZINC000000053418 175186535 /nfs/dbraw/zinc/18/65/35/175186535.db2.gz YOUOUPQNVZWNGF-GFCCVEGCSA-N 0 0 200.241 2.390 50 30 BEEARN COc1ccc([C@](C)(C#N)CC#N)cc1 ZINC000000053419 175199382 /nfs/dbraw/zinc/19/93/82/175199382.db2.gz YOUOUPQNVZWNGF-LBPRGKRZSA-N 0 0 200.241 2.390 50 30 BEEARN COc1cccc(O[C@H](C)C(=O)/C=C/N(C)C)c1 ZINC000003134310 175284924 /nfs/dbraw/zinc/28/49/24/175284924.db2.gz DULANNSDWJJJLF-ANYFNZRUSA-N 0 0 249.310 2.107 50 30 BEEARN COc1ccccc1-c1nc(C#N)c(N(C)C)o1 ZINC000000540522 175310948 /nfs/dbraw/zinc/31/09/48/175310948.db2.gz VADOUOWZUKJCQU-UHFFFAOYSA-N 0 0 243.266 2.288 50 30 BEEARN COc1ccccc1C[C@H](C)N(C)CC#N ZINC000088194831 175332500 /nfs/dbraw/zinc/33/25/00/175332500.db2.gz OUBWHQJZEITPEL-NSHDSACASA-N 0 0 218.300 2.082 50 30 BEEARN COc1ccccc1NC(=NC#N)SC ZINC000004695502 175335699 /nfs/dbraw/zinc/33/56/99/175335699.db2.gz GRGOLBIAMCXKSC-UHFFFAOYSA-N 0 0 221.285 2.307 50 30 BEEARN CSC(=S)NN=C1CCCCCN1 ZINC000002597899 175441231 /nfs/dbraw/zinc/44/12/31/175441231.db2.gz RXQXXGTXRWRWGF-UHFFFAOYSA-N 0 0 217.363 2.112 50 30 BEEARN CS[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000031673616 175556492 /nfs/dbraw/zinc/55/64/92/175556492.db2.gz OUWOSLKTFXEVPQ-MRVPVSSYSA-N 0 0 220.297 2.248 50 30 BEEARN CSc1nc(C)cc(ON=C(C)C)n1 ZINC000000080349 175588099 /nfs/dbraw/zinc/58/80/99/175588099.db2.gz HWKKORQYWQVALC-UHFFFAOYSA-N 0 0 211.290 2.282 50 30 BEEARN C[C@@H](CO)SCc1ccc(C#N)cc1 ZINC000079087535 175759803 /nfs/dbraw/zinc/75/98/03/175759803.db2.gz NOIVTUXULJNWSQ-VIFPVBQESA-N 0 0 207.298 2.172 50 30 BEEARN C[C@@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@@H]1C#N ZINC000000497103 176047880 /nfs/dbraw/zinc/04/78/80/176047880.db2.gz QFQJDPSEYXZOSD-JGVFFNPUSA-N 0 0 248.351 2.336 50 30 BEEARN C[C@H](CC#N)NC(=O)CO[C@H]1CCC[C@@H](C)C1 ZINC000222062348 176145994 /nfs/dbraw/zinc/14/59/94/176145994.db2.gz ANSMUZHJRHEFDS-UTUOFQBUSA-N 0 0 238.331 2.000 50 30 BEEARN C[C@@H]1CN(Cc2ccc(C#N)cc2F)[C@H](C)CO1 ZINC000035216167 176302586 /nfs/dbraw/zinc/30/25/86/176302586.db2.gz YBLQRKRUMLXLKN-GHMZBOCLSA-N 0 0 248.301 2.307 50 30 BEEARN C[C@H](C#N)N1CCC([C@H](O)c2ccccc2)CC1 ZINC000097085847 176554688 /nfs/dbraw/zinc/55/46/88/176554688.db2.gz AANDWPDBTBKSLB-IUODEOHRSA-N 0 0 244.338 2.344 50 30 BEEARN C[C@H](O)C#Cc1ncc(C(F)(F)F)cc1Cl ZINC000012336369 176941425 /nfs/dbraw/zinc/94/14/25/176941425.db2.gz KJCIABAWPAIOIT-LURJTMIESA-N 0 0 249.619 2.486 50 30 BEEARN C[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000004348153 176947086 /nfs/dbraw/zinc/94/70/86/176947086.db2.gz RBPHBIMHZSTIDT-REOHCLBHSA-N 0 0 214.080 2.200 50 30 BEEARN C[C@H](Oc1ccccc1F)C(=O)/C=C/N(C)C ZINC000001401830 177024338 /nfs/dbraw/zinc/02/43/38/177024338.db2.gz HYCKICMHCPYMRZ-DDXVTDLHSA-N 0 0 237.274 2.237 50 30 BEEARN Cc1[nH]c2ccc(C(=O)OCC#N)cc2c1C ZINC000007736099 177511120 /nfs/dbraw/zinc/51/11/20/177511120.db2.gz DXYLFDGNGXOLOP-UHFFFAOYSA-N 0 0 228.251 2.465 50 30 BEEARN Cc1c(C#N)c(N)sc1C(=O)OC(C)(C)C ZINC000039315663 177573808 /nfs/dbraw/zinc/57/38/08/177573808.db2.gz MEZVASFJFSHRPI-UHFFFAOYSA-N 0 0 238.312 2.466 50 30 BEEARN C[Si](C)(C)c1cc2ncc(C#N)cc2o1 ZINC000169794241 487759324 /nfs/dbraw/zinc/75/93/24/487759324.db2.gz HZYGQYDQNDEJAV-UHFFFAOYSA-N 0 0 216.316 2.245 50 30 BEEARN C=CCN(Cc1nnnn1CCC)C1CCCC1 ZINC000048308615 487897669 /nfs/dbraw/zinc/89/76/69/487897669.db2.gz HQGPRYBOHAIPQZ-UHFFFAOYSA-N 0 0 249.362 2.014 50 30 BEEARN C=CCN(CC=C)C(=O)Nc1ccc(F)cn1 ZINC000097099946 322984868 /nfs/dbraw/zinc/98/48/68/322984868.db2.gz AMEHQQMNORGANN-UHFFFAOYSA-N 0 0 235.262 2.427 50 30 BEEARN CC#CCN[C@H](c1nnc2ccccn21)C(C)C ZINC000159608527 323040279 /nfs/dbraw/zinc/04/02/79/323040279.db2.gz LRAYMANWYNTOLJ-ZDUSSCGKSA-N 0 0 242.326 2.039 50 30 BEEARN CN(C(=O)C[C@H]1CCCO1)c1cccc(C#N)c1 ZINC000049121744 323157908 /nfs/dbraw/zinc/15/79/08/323157908.db2.gz QWAJHRHEUXZMAU-CYBMUJFWSA-N 0 0 244.294 2.090 50 30 BEEARN CN(C(=O)C[C@@H]1CCCO1)c1cccc(C#N)c1 ZINC000049121740 323157945 /nfs/dbraw/zinc/15/79/45/323157945.db2.gz QWAJHRHEUXZMAU-ZDUSSCGKSA-N 0 0 244.294 2.090 50 30 BEEARN C=CC[C@H](O)[C@@](O)(CC=C)c1ccccc1 ZINC000043198580 323236471 /nfs/dbraw/zinc/23/64/71/323236471.db2.gz FGWYVQQNEZMLOY-UONOGXRCSA-N 0 0 218.296 2.387 50 30 BEEARN C=C[C@@]12C=C(OC)[C@@H](CC1)C[C@@H]2C(=O)OC ZINC000043198907 323236798 /nfs/dbraw/zinc/23/67/98/323236798.db2.gz CEJOQHARDQWJMJ-CWSCBRNRSA-N 0 0 222.284 2.292 50 30 BEEARN CC1=C[C@@H]2C=C[C@@H]3[C@H]2[C@H]1C(C#N)(C#N)C3(C#N)C#N ZINC000253590295 323239519 /nfs/dbraw/zinc/23/95/19/323239519.db2.gz UQDCLDXBLHRLJM-RNJOBUHISA-N 0 0 246.273 2.062 50 30 BEEARN CC[C@@H](C#N)OC(=O)Cc1ccc(F)cc1 ZINC000084713237 488083280 /nfs/dbraw/zinc/08/32/80/488083280.db2.gz XXAQRXBEPSQZFT-NSHDSACASA-N 0 0 221.231 2.214 50 30 BEEARN NC(=O)c1ccc(C#Cc2ccccc2)cc1 ZINC000059679948 487605613 /nfs/dbraw/zinc/60/56/13/487605613.db2.gz BUYMZAQOVUSJPV-UHFFFAOYSA-N 0 0 221.259 2.185 50 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CCO/C=C(\C)C(=O)C(F)(F)Br ZINC000536959755 387131057 /nfs/dbraw/zinc/13/10/57/387131057.db2.gz SSSPIOXDRNAHTR-SNAWJCMRSA-N 0 0 243.047 2.484 50 30 BEEARN C=CCn1cc(Br)cc(C)c1=O ZINC000071517214 387107907 /nfs/dbraw/zinc/10/79/07/387107907.db2.gz LGNOFPGFDKXIKT-UHFFFAOYSA-N 0 0 228.089 2.105 50 30 BEEARN OC(C#Cc1ccccc1)C#Cc1ccccc1 ZINC000001233102 387240900 /nfs/dbraw/zinc/24/09/00/387240900.db2.gz ZEECGOMCOVMMME-UHFFFAOYSA-N 0 0 232.282 2.451 50 30 BEEARN CCOC(=O)CCCCCC/C=N/O ZINC000043762798 387274175 /nfs/dbraw/zinc/27/41/75/387274175.db2.gz XHXWZCVGNWURLH-PKNBQFBNSA-N 0 0 201.266 2.350 50 30 BEEARN C=CCn1nc(C)c2cc([N+](=O)[O-])ccc21 ZINC000089568183 387354135 /nfs/dbraw/zinc/35/41/35/387354135.db2.gz SRVOBLPDGJTMES-UHFFFAOYSA-N 0 0 217.228 2.439 50 30 BEEARN N#CC1CN(c2ncccc2C(F)(F)F)C1 ZINC000575607898 387396508 /nfs/dbraw/zinc/39/65/08/387396508.db2.gz QYYXDEUJQJPYMB-UHFFFAOYSA-N 0 0 227.189 2.060 50 30 BEEARN C=C(C)C[C@@H]1CCC(C(=O)OCC)=C1O ZINC000043199010 387510741 /nfs/dbraw/zinc/51/07/41/387510741.db2.gz BIKLCFWNNNNIID-VHSXEESVSA-N 0 0 210.273 2.111 50 30 BEEARN C[C@@H](C#N)CNC(=O)Nc1ccc(F)cc1F ZINC000054157591 387602506 /nfs/dbraw/zinc/60/25/06/387602506.db2.gz AGXIKPSIXJJIGF-ZETCQYMHSA-N 0 0 239.225 2.246 50 30 BEEARN O/N=C1C(=C\c2ccco2)\N2CCC\1CC2 ZINC000013756493 388174682 /nfs/dbraw/zinc/17/46/82/388174682.db2.gz GDVIGVSHAWGESR-PMESKEJUSA-N 0 0 218.256 2.176 50 30 BEEARN COC(=O)c1ccc(C=NNC(C)(C)C)cc1 ZINC000254616055 388345541 /nfs/dbraw/zinc/34/55/41/388345541.db2.gz XMIWTCCLSYXZRP-UHFFFAOYSA-N 0 0 234.299 2.195 50 30 BEEARN CC(=O)c1c(N)c(C#N)cn1-c1ccc(C)cc1 ZINC000002890506 388352452 /nfs/dbraw/zinc/35/24/52/388352452.db2.gz GDXZFQFJGDCJJK-UHFFFAOYSA-N 0 0 239.278 2.442 50 30 BEEARN C=CCSc1nc2ccsc2c(=O)n1C ZINC000003041309 388361140 /nfs/dbraw/zinc/36/11/40/388361140.db2.gz NBFOZYPAUNYOHS-UHFFFAOYSA-N 0 0 238.337 2.273 50 30 BEEARN Cc1nc(CCNc2cnccc2C#N)cs1 ZINC000089712396 388362731 /nfs/dbraw/zinc/36/27/31/388362731.db2.gz WNYKDLGIRCXLQO-UHFFFAOYSA-N 0 0 244.323 2.373 50 30 BEEARN COC(=O)c1ccc(OCC#N)c(Cl)c1 ZINC000057651160 388364326 /nfs/dbraw/zinc/36/43/26/388364326.db2.gz MSJPFNWPDAMVOC-UHFFFAOYSA-N 0 0 225.631 2.029 50 30 BEEARN Cc1ccn(Cc2ccc(C#N)cc2)c(=O)c1 ZINC000057869925 388370226 /nfs/dbraw/zinc/37/02/26/388370226.db2.gz RWISNHLFAMPOSR-UHFFFAOYSA-N 0 0 224.263 2.077 50 30 BEEARN C[C@H](CO)SCCOc1cccc(C#N)c1 ZINC000076065314 388372471 /nfs/dbraw/zinc/37/24/71/388372471.db2.gz ISUYDWPEDKEHTG-SNVBAGLBSA-N 0 0 237.324 2.051 50 30 BEEARN COCCn1c2ccccc2nc1SCC#N ZINC000058100635 388375679 /nfs/dbraw/zinc/37/56/79/388375679.db2.gz JLTKKDJQPDWPMM-UHFFFAOYSA-N 0 0 247.323 2.298 50 30 BEEARN C#CCCCNC(=O)N[C@@H](CC)CC=C ZINC000252501938 388378211 /nfs/dbraw/zinc/37/82/11/388378211.db2.gz UMCXYKWIAGGCDB-NSHDSACASA-N 0 0 208.305 2.054 50 30 BEEARN C#CCCCNC(=O)N[C@H](CC)CC=C ZINC000252501937 388378287 /nfs/dbraw/zinc/37/82/87/388378287.db2.gz UMCXYKWIAGGCDB-LLVKDONJSA-N 0 0 208.305 2.054 50 30 BEEARN C[C@H](C#N)CN(C)C(=S)NC1CCCCC1 ZINC000066007713 388466648 /nfs/dbraw/zinc/46/66/48/388466648.db2.gz KOOPTPSHNGYADP-SNVBAGLBSA-N 0 0 239.388 2.285 50 30 BEEARN CCC[C@H](C#N)NC(=O)COC1CCCCC1 ZINC000069451323 388416930 /nfs/dbraw/zinc/41/69/30/388416930.db2.gz QTJBMFYHIFWHQR-LLVKDONJSA-N 0 0 238.331 2.144 50 30 BEEARN CN=C(N[C@H](C)c1ccccn1)c1ccco1 ZINC000069777913 388426627 /nfs/dbraw/zinc/42/66/27/388426627.db2.gz KZIHOVXRNDEAGR-SNVBAGLBSA-N 0 0 229.283 2.402 50 30 BEEARN CC(C)(C)C(=O)Nc1ncc(F)cc1C#N ZINC000077011193 388671191 /nfs/dbraw/zinc/67/11/91/388671191.db2.gz RRBQWBBAPREJME-UHFFFAOYSA-N 0 0 221.235 2.077 50 30 BEEARN CCc1ccc(C(=O)Nc2ccc(C#N)cn2)o1 ZINC000078449271 388681227 /nfs/dbraw/zinc/68/12/27/388681227.db2.gz WTSWRJPOBYIREL-UHFFFAOYSA-N 0 0 241.250 2.361 50 30 BEEARN Oc1ccccc1C=NNC1=NCCCCC1 ZINC000254403749 388744111 /nfs/dbraw/zinc/74/41/11/388744111.db2.gz ONWLHEBUBNCKHN-UHFFFAOYSA-N 0 0 231.299 2.288 50 30 BEEARN CNC(=S)NN=C(C)CCc1cccc(C)c1 ZINC000254495691 388795948 /nfs/dbraw/zinc/79/59/48/388795948.db2.gz NCZUXFCIQFMURG-UHFFFAOYSA-N 0 0 249.383 2.397 50 30 BEEARN COCC#CCOc1ccc(C)cc1OC ZINC000095449573 388772689 /nfs/dbraw/zinc/77/26/89/388772689.db2.gz BPCSFEMELUEIAM-UHFFFAOYSA-N 0 0 220.268 2.032 50 30 BEEARN Cn1cnc2cc(C#N)cc(Br)c21 ZINC000095496061 388777757 /nfs/dbraw/zinc/77/77/57/388777757.db2.gz PSBXYCFAHFQBOB-UHFFFAOYSA-N 0 0 236.072 2.207 50 30 BEEARN O=C(/C=C\c1cccnc1)c1nccs1 ZINC000096456690 388819169 /nfs/dbraw/zinc/81/91/69/388819169.db2.gz HFPKKNWHDDFBCZ-ARJAWSKDSA-N 0 0 216.265 2.434 50 30 BEEARN N#Cc1cccnc1N1CCOC2(CCCC2)C1 ZINC000096476895 388819933 /nfs/dbraw/zinc/81/99/33/388819933.db2.gz UMIQQGAZYNFFQA-UHFFFAOYSA-N 0 0 243.310 2.103 50 30 BEEARN C#CCN(CC1CC1)C(=O)NC1CCCCC1 ZINC000097021037 388829727 /nfs/dbraw/zinc/82/97/27/388829727.db2.gz IETLAWMSIYHNND-UHFFFAOYSA-N 0 0 234.343 2.374 50 30 BEEARN N#Cc1ccc(Oc2ccc(N)cn2)cc1 ZINC000022215695 224480708 /nfs/dbraw/zinc/48/07/08/224480708.db2.gz LSLVSYKUKNPQNE-UHFFFAOYSA-N 0 0 211.224 2.328 50 30 BEEARN Cc1nnc(N2CCC[C@@H](C)C2)c(C#N)c1C ZINC000012911835 132321647 /nfs/dbraw/zinc/32/16/47/132321647.db2.gz FTIXITGFPDUJCC-SECBINFHSA-N 0 0 230.315 2.201 50 30 BEEARN C[C@@H]1CCCN(c2ncccc2C#N)C1 ZINC000019427826 132324852 /nfs/dbraw/zinc/32/48/52/132324852.db2.gz AGHYQCZLRZJKLW-SNVBAGLBSA-N 0 0 201.273 2.190 50 30 BEEARN C[C@@H]1CCCCN1c1ncccc1C#N ZINC000019472392 132325242 /nfs/dbraw/zinc/32/52/42/132325242.db2.gz OTUOHQXBGFLVGY-SNVBAGLBSA-N 0 0 201.273 2.332 50 30 BEEARN N#CCCN1CCN(c2ccc(Cl)cc2)CC1 ZINC000036723733 132342519 /nfs/dbraw/zinc/34/25/19/132342519.db2.gz PFMBBJQOEKPPFX-UHFFFAOYSA-N 0 0 249.745 2.376 50 30 BEEARN CN1CCN(CCCC#N)c2ccc(F)cc21 ZINC000072838537 132397109 /nfs/dbraw/zinc/39/71/09/132397109.db2.gz OAUBRAQQGRNDIC-UHFFFAOYSA-N 0 0 233.290 2.386 50 30 BEEARN O=C1c2ccc(O)cc2OC1=C1CCOCC1 ZINC000334160980 134159792 /nfs/dbraw/zinc/15/97/92/134159792.db2.gz QAYXRCVLWHXECE-UHFFFAOYSA-N 0 0 232.235 2.032 50 30 biogenic BEEARN C[C@@H]1CCN(C)c2ccccc2N1CC#N ZINC000174795176 134896250 /nfs/dbraw/zinc/89/62/50/134896250.db2.gz DOZJHPQKYKTCKA-LLVKDONJSA-N 0 0 215.300 2.245 50 30 BEEARN CN[C@@H](C#N)c1cccc(Br)c1 ZINC000020176115 397929452 /nfs/dbraw/zinc/92/94/52/397929452.db2.gz SYBQCHLETGVGHF-VIFPVBQESA-N 0 0 225.089 2.233 50 30 BEEARN C[C@](N)(C#N)c1ccc(Br)cc1 ZINC000022168407 397931232 /nfs/dbraw/zinc/93/12/32/397931232.db2.gz ZCGGTBCPPHZRTQ-VIFPVBQESA-N 0 0 225.089 2.147 50 30 BEEARN N#Cc1ccc(Oc2cccc(N)c2)nc1 ZINC000036667196 397962036 /nfs/dbraw/zinc/96/20/36/397962036.db2.gz LRRQLOGRXRSCCT-UHFFFAOYSA-N 0 0 211.224 2.328 50 30 BEEARN CC(C)NC(=O)Nc1ccc(C#N)cc1 ZINC000020209464 167077569 /nfs/dbraw/zinc/07/75/69/167077569.db2.gz IQEDZFAPVKNXPF-UHFFFAOYSA-N 0 0 203.245 2.088 50 30 BEEARN C#CC1(NP(=O)(OC)OC)CCCCC1 ZINC000001875415 166114037 /nfs/dbraw/zinc/11/40/37/166114037.db2.gz IPOKUNSVDOPTAP-UHFFFAOYSA-N 0 0 231.232 2.313 50 30 BEEARN C#CC1(NC(=O)NC(C)(C)C)CCCCC1 ZINC000001735491 166113576 /nfs/dbraw/zinc/11/35/76/166113576.db2.gz NXHKGERGGYFYEW-UHFFFAOYSA-N 0 0 222.332 2.420 50 30 BEEARN CC(C)Oc1ccc(CN=NC(N)=S)cc1 ZINC000013482368 167291202 /nfs/dbraw/zinc/29/12/02/167291202.db2.gz VSHYCEDNTUAAAQ-NTUHNPAUSA-N 0 0 237.328 2.052 50 30 BEEARN C#CCNC(=O)N1C[C@@H](C)[C@H]1c1ccccc1 ZINC000072302931 166177227 /nfs/dbraw/zinc/17/72/27/166177227.db2.gz WWYMWDLBILCGQJ-YPMHNXCESA-N 0 0 228.295 2.022 50 30 BEEARN C#CCNC(=O)[C@H](C)Sc1ccc(F)cc1 ZINC000021823908 166184554 /nfs/dbraw/zinc/18/45/54/166184554.db2.gz SAIYEKDWFYKRAW-VIFPVBQESA-N 0 0 237.299 2.056 50 30 BEEARN C#CC[C@@H](OC(=O)c1cn(C)nc1C)C(C)(C)C ZINC000097165995 166205416 /nfs/dbraw/zinc/20/54/16/166205416.db2.gz ILTIXDOCOWIFJJ-GFCCVEGCSA-N 0 0 248.326 2.323 50 30 BEEARN C#C[C@@H](O)COc1cccc(C(F)(F)F)c1 ZINC000002583438 166214146 /nfs/dbraw/zinc/21/41/46/166214146.db2.gz OPWHACCQYXGLRX-SECBINFHSA-N 0 0 230.185 2.078 50 30 BEEARN C(=NNc1nc2ccccc2[nH]1)c1ccncc1 ZINC000003902922 166229720 /nfs/dbraw/zinc/22/97/20/166229720.db2.gz SNMXNQRKRHANMS-OQLLNIDSSA-N 0 0 237.266 2.404 50 30 BEEARN c1c[nH]c(CN=Nc2nncc3ccccc32)c1 ZINC000030955043 166230023 /nfs/dbraw/zinc/23/00/23/166230023.db2.gz YCIYNMDSGMWSRR-CXUHLZMHSA-N 0 0 237.266 2.404 50 30 BEEARN C=CCCOc1ncc(C)cc1[N+](=O)[O-] ZINC000096455744 166289710 /nfs/dbraw/zinc/28/97/10/166289710.db2.gz JYGZYBVQSYBFKD-UHFFFAOYSA-N 0 0 208.217 2.253 50 30 BEEARN C=CCN(C(=O)c1ccnn1C(F)F)C(C)C ZINC000071754437 166312369 /nfs/dbraw/zinc/31/23/69/166312369.db2.gz ULVCQLKEJLDVJB-UHFFFAOYSA-N 0 0 243.257 2.315 50 30 BEEARN C=CCN(C)C(=O)NCC1(C2CC2)CC1 ZINC000155578996 166315216 /nfs/dbraw/zinc/31/52/16/166315216.db2.gz AFVHNVKPNCQFNF-UHFFFAOYSA-N 0 0 208.305 2.004 50 30 BEEARN C=CC[N@@H+](C)Cc1ccc(C(=O)[O-])cc1 ZINC000032010439 166320955 /nfs/dbraw/zinc/32/09/55/166320955.db2.gz FJCSWXKWVFSYON-UHFFFAOYSA-N 0 0 205.257 2.003 50 30 BEEARN C=CCN(CC=C)C(=O)COc1ccc(F)cc1 ZINC000049535354 166327591 /nfs/dbraw/zinc/32/75/91/166327591.db2.gz LKQROMJKIPJPRP-UHFFFAOYSA-N 0 0 249.285 2.405 50 30 BEEARN C=CCN(CC=C)C(=O)c1cccc2cn[nH]c21 ZINC000029519427 166331757 /nfs/dbraw/zinc/33/17/57/166331757.db2.gz RALKSKIAHSJBNN-UHFFFAOYSA-N 0 0 241.294 2.377 50 30 BEEARN C=CCNC(=S)N=NCc1cccc(C)c1 ZINC000005453744 166349412 /nfs/dbraw/zinc/34/94/12/166349412.db2.gz FPLZOIYQHXBGBY-ZROIWOOFSA-N 0 0 233.340 2.390 50 30 BEEARN C=CCN1C(=O)[C@@H](C)CN1c1ccccc1 ZINC000098213554 166350582 /nfs/dbraw/zinc/35/05/82/166350582.db2.gz AACBSODMRGHSTH-NSHDSACASA-N 0 0 216.284 2.072 50 30 BEEARN C=CCNC(=O)/C=C/c1ccc(OC)cc1 ZINC000002959735 166360281 /nfs/dbraw/zinc/36/02/81/166360281.db2.gz CQNGKEOVMQPGFC-RMKNXTFCSA-N 0 0 217.268 2.011 50 30 BEEARN C=CCNC(=O)CCCc1ccccc1 ZINC000002874301 166362931 /nfs/dbraw/zinc/36/29/31/166362931.db2.gz WCPPZNVNOVGIRF-UHFFFAOYSA-N 0 0 203.285 2.312 50 30 BEEARN C=CCNC(=O)CSc1nc2ccccc2o1 ZINC000003575592 166372585 /nfs/dbraw/zinc/37/25/85/166372585.db2.gz YGWBOFKDRPQIOX-UHFFFAOYSA-N 0 0 248.307 2.222 50 30 BEEARN C=CCNC(=O)Cc1c[nH]c2ccccc12 ZINC000023175192 166373935 /nfs/dbraw/zinc/37/39/35/166373935.db2.gz DOQPOVMCDMDYNZ-UHFFFAOYSA-N 0 0 214.268 2.013 50 30 BEEARN C=CCNC(=O)NCc1ccccc1Cl ZINC000032862627 166378839 /nfs/dbraw/zinc/37/88/39/166378839.db2.gz UCCXHLUAEZRNJA-UHFFFAOYSA-N 0 0 224.691 2.325 50 30 BEEARN C=CCNC(=O)N[C@H](C)c1ccccc1 ZINC000032862621 166380813 /nfs/dbraw/zinc/38/08/13/166380813.db2.gz CUXHNUCGWAOKLC-SNVBAGLBSA-N 0 0 204.273 2.233 50 30 BEEARN C=CCNC(=O)[C@@H](C)c1ccc([N+](=O)[O-])cc1 ZINC000002839375 166385597 /nfs/dbraw/zinc/38/55/97/166385597.db2.gz DNCBASYFDHWCPO-VIFPVBQESA-N 0 0 234.255 2.001 50 30 BEEARN C=CCNC(=O)[C@@H](CC)Oc1ccc(C)cc1 ZINC000008499963 166385615 /nfs/dbraw/zinc/38/56/15/166385615.db2.gz OAYGCTHJKITCQS-CYBMUJFWSA-N 0 0 233.311 2.455 50 30 BEEARN C=CCNC(=O)[C@H](C)Nc1ccc(C)cc1OC ZINC000049336721 166388885 /nfs/dbraw/zinc/38/88/85/166388885.db2.gz NGLYVEPDOLLHGQ-NSHDSACASA-N 0 0 248.326 2.106 50 30 BEEARN C=CCNC(=O)c1c(C)noc1C(C)C ZINC000039984833 166391423 /nfs/dbraw/zinc/39/14/23/166391423.db2.gz LTVSRYQBSOSIMP-UHFFFAOYSA-N 0 0 208.261 2.022 50 30 BEEARN C=CCNC(=S)Nc1ccc(C(C)=O)cc1 ZINC000002809084 166396690 /nfs/dbraw/zinc/39/66/90/166396690.db2.gz OGHNQNICLCLWJU-UHFFFAOYSA-N 0 0 234.324 2.362 50 30 BEEARN C=CCO[C@H](C)C(=O)N1CCC[C@H]1c1ccc[nH]1 ZINC000069128613 166421867 /nfs/dbraw/zinc/42/18/67/166421867.db2.gz FFPFMWNUJVVDNU-YPMHNXCESA-N 0 0 248.326 2.269 50 30 BEEARN CC(C)NC(=O)c1ccc(C2(C#N)CC2)cc1 ZINC000096494793 167087584 /nfs/dbraw/zinc/08/75/84/167087584.db2.gz WHQJHOQNYYQALE-UHFFFAOYSA-N 0 0 228.295 2.380 50 30 BEEARN CCC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC ZINC000004024575 411188785 /nfs/dbraw/zinc/18/87/85/411188785.db2.gz GJKGEHSROKDRLN-KOLCDFICSA-N 0 0 210.273 2.111 50 30 biogenic BEEARN Cn1cc(C(=O)/C=C/c2ccsc2)cn1 ZINC000049151409 411226742 /nfs/dbraw/zinc/22/67/42/411226742.db2.gz KLOQLCDYWVRVIG-NSCUHMNNSA-N 0 0 218.281 2.378 50 30 BEEARN Cn1cc(C(=O)/C=C/c2ccccc2F)cn1 ZINC000049151492 411227440 /nfs/dbraw/zinc/22/74/40/411227440.db2.gz VXQULGYBRXXHNW-VOTSOKGWSA-N 0 0 230.242 2.455 50 30 BEEARN Cn1cc(C(=O)/C=C/c2ccccc2)cn1 ZINC000049151442 411227651 /nfs/dbraw/zinc/22/76/51/411227651.db2.gz XQCFPUOUXMRSKX-BQYQJAHWSA-N 0 0 212.252 2.316 50 30 BEEARN CC(NCCc1ccccc1)=C1C(=O)CCC1=O ZINC000100614727 167817534 /nfs/dbraw/zinc/81/75/34/167817534.db2.gz DFOZIWIMQIAZHA-UHFFFAOYSA-N 0 0 243.306 2.025 50 30 BEEARN CC1(C)CC(=O)C2=C(C1)N1CCCC[C@@H]1CC2=O ZINC000000104380 167882905 /nfs/dbraw/zinc/88/29/05/167882905.db2.gz AVOPWZKKFHBTFN-SNVBAGLBSA-N 0 0 247.338 2.457 50 30 BEEARN CC1(C)[C@H](Nc2ccc(F)cc2C#N)C[C@@H]1O ZINC000129378353 168003239 /nfs/dbraw/zinc/00/32/39/168003239.db2.gz NASVWUUARZVBRW-NEPJUHHUSA-N 0 0 234.274 2.269 50 30 BEEARN CC1(C)[C@H](O)C[C@H]1Nc1ccc(C#N)cc1 ZINC000129197954 168008937 /nfs/dbraw/zinc/00/89/37/168008937.db2.gz FQGCRXUBJZWNPF-VXGBXAGGSA-N 0 0 216.284 2.130 50 30 BEEARN CC1(C)[C@H](Nc2ccc(C#N)nc2)[C@@H]2CCO[C@@H]21 ZINC000195535338 168014527 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BEEARN Cc1nn(-c2ccc(F)cc2C)c(N)c1C#N ZINC000127781934 344649274 /nfs/dbraw/zinc/64/92/74/344649274.db2.gz AWBDVCRMXWLLCK-UHFFFAOYSA-N 0 0 230.246 2.082 50 30 BEEARN Cc1cc(C)nc(N=NCc2ccc(O)cc2)n1 ZINC000004880246 344759045 /nfs/dbraw/zinc/75/90/45/344759045.db2.gz WESYXJZEIFZIAM-RIYZIHGNSA-N 0 0 242.282 2.245 50 30 BEEARN C=C(C)CNC(=O)Nc1cnn(C(C)C)c1 ZINC000157525106 187298064 /nfs/dbraw/zinc/29/80/64/187298064.db2.gz GVEMYVDSMMZWDL-UHFFFAOYSA-N 0 0 222.292 2.162 50 30 BEEARN C[C@H](C#N)Sc1ncn(-c2ccccc2)n1 ZINC000011941173 345079871 /nfs/dbraw/zinc/07/98/71/345079871.db2.gz WJKRCPLHVLXMCJ-SECBINFHSA-N 0 0 230.296 2.271 50 30 BEEARN CC1(C)C[C@H]1C(=O)NCc1ccc(C#N)cc1 ZINC000156014522 187300357 /nfs/dbraw/zinc/30/03/57/187300357.db2.gz WSAVYNXOYJHZMS-LBPRGKRZSA-N 0 0 228.295 2.221 50 30 BEEARN Cc1ccc([C@@H](C)NC(=O)CC#N)cc1C ZINC000000355393 178834120 /nfs/dbraw/zinc/83/41/20/178834120.db2.gz LXNVONRWILNRJK-LLVKDONJSA-N 0 0 216.284 2.394 50 30 BEEARN COC(=O)c1cc(F)cc(Cl)c1C#N ZINC000307609675 345842664 /nfs/dbraw/zinc/84/26/64/345842664.db2.gz FRVGUKGYJCLOCM-UHFFFAOYSA-N 0 0 213.595 2.137 50 30 BEEARN N#Cc1ccc(-n2ccnc2)cc1Cl ZINC000061851257 345962110 /nfs/dbraw/zinc/96/21/10/345962110.db2.gz RXCPWFQEGHGXEB-UHFFFAOYSA-N 0 0 203.632 2.397 50 30 BEEARN C#CCCCCOC(=O)c1cncc(F)c1 ZINC000190218209 345974093 /nfs/dbraw/zinc/97/40/93/345974093.db2.gz FVPQDDUNIOBCNN-UHFFFAOYSA-N 0 0 221.231 2.181 50 30 BEEARN N#CCOc1ccc(Cl)cc1[N+](=O)[O-] ZINC000019505097 187313313 /nfs/dbraw/zinc/31/33/13/187313313.db2.gz YHBMCYBYGKSJPH-UHFFFAOYSA-N 0 0 212.592 2.151 50 30 BEEARN CC#CCCOC(=O)c1ccc2c(c1)CCO2 ZINC000096006845 187362451 /nfs/dbraw/zinc/36/24/51/187362451.db2.gz FEWBLCUPPFNVFC-UHFFFAOYSA-N 0 0 230.263 2.192 50 30 BEEARN C#CCOc1c(CC=C)cc(C=O)cc1OC ZINC000005661104 187363627 /nfs/dbraw/zinc/36/36/27/187363627.db2.gz CXEUEEOWEPCZRS-UHFFFAOYSA-N 0 0 230.263 2.248 50 30 BEEARN C#CCOc1c(Cl)cc(CO)cc1OCC ZINC000002093745 187364854 /nfs/dbraw/zinc/36/48/54/187364854.db2.gz PAWIBNIKVZJCGM-UHFFFAOYSA-N 0 0 240.686 2.243 50 30 BEEARN C=CCNc1nc(C)c(C(=O)OCC)s1 ZINC000002236542 187364965 /nfs/dbraw/zinc/36/49/65/187364965.db2.gz LOGDHFSRTYALOP-UHFFFAOYSA-N 0 0 226.301 2.226 50 30 BEEARN Cc1cccc(C(=O)N[C@@H](C#N)C2CC2)c1C ZINC000070987893 179019977 /nfs/dbraw/zinc/01/99/77/179019977.db2.gz YNYSAAUVLRMFTP-ZDUSSCGKSA-N 0 0 228.295 2.335 50 30 BEEARN CN(C)c1ccc(Nc2ccc(C#N)cn2)cn1 ZINC000023619039 187320413 /nfs/dbraw/zinc/32/04/13/187320413.db2.gz YIYIODGIWMYUPU-UHFFFAOYSA-N 0 0 239.282 2.158 50 30 BEEARN O=C1/C(=C\c2ccsc2)N2CCC1CC2 ZINC000000069270 346403710 /nfs/dbraw/zinc/40/37/10/346403710.db2.gz YXFBTPRFLODMDF-YRNVUSSQSA-N 0 0 219.309 2.384 50 30 BEEARN C=C(Cl)COC(=O)c1n[nH]c2ccccc21 ZINC000016210033 347165820 /nfs/dbraw/zinc/16/58/20/347165820.db2.gz GVVZVPGLEVAQQO-UHFFFAOYSA-N 0 0 236.658 2.472 50 30 BEEARN Cc1cccc([C@@H](C#N)N2CCO[C@@H](C)C2)c1 ZINC000170594286 179177181 /nfs/dbraw/zinc/17/71/81/179177181.db2.gz UHSDVDYJNPRZDK-GXTWGEPZSA-N 0 0 230.311 2.280 50 30 BEEARN Cc1cccc([C@H](C#N)N2CCO[C@H](C)C2)c1 ZINC000041097107 179191934 /nfs/dbraw/zinc/19/19/34/179191934.db2.gz UHSDVDYJNPRZDK-OCCSQVGLSA-N 0 0 230.311 2.280 50 30 BEEARN N#CC1(CNc2ncccc2F)CCC1 ZINC000335624124 347262300 /nfs/dbraw/zinc/26/23/00/347262300.db2.gz PGRVVVCLPBUCSK-UHFFFAOYSA-N 0 0 205.236 2.326 50 30 BEEARN Cn1cc(/C=C/C(=O)c2ccc(C#N)cc2)cn1 ZINC000014175687 362838400 /nfs/dbraw/zinc/83/84/00/362838400.db2.gz BXPXDBBUEHJPIT-QPJJXVBHSA-N 0 0 237.262 2.188 50 30 BEEARN Cc1n[nH]c(=S)n1N=Cc1ccccc1C ZINC000005730776 179244796 /nfs/dbraw/zinc/24/47/96/179244796.db2.gz UIEPOLIQWRSWPX-KPKJPENVSA-N 0 0 232.312 2.440 50 30 BEEARN Cc1cccc(Cl)c1-n1ncc(C#N)c1N ZINC000149777619 347512864 /nfs/dbraw/zinc/51/28/64/347512864.db2.gz ZVKQKMQZYPAWNM-UHFFFAOYSA-N 0 0 232.674 2.288 50 30 BEEARN C=CCCNc1ccc(C(=O)OC)cc1 ZINC000077241364 166266538 /nfs/dbraw/zinc/26/65/38/166266538.db2.gz JPZHIVWMZSGGFC-UHFFFAOYSA-N 0 0 205.257 2.461 50 30 BEEARN Cc1ccccc1[C@@H](C#N)N1CCO[C@H](C)C1 ZINC000041097096 179315969 /nfs/dbraw/zinc/31/59/69/179315969.db2.gz PGCUBZZIYFGVCR-TZMCWYRMSA-N 0 0 230.311 2.280 50 30 BEEARN Cc1cccn(Cc2ccc(C#N)cc2F)c1=O ZINC000062986031 179352924 /nfs/dbraw/zinc/35/29/24/179352924.db2.gz NFNSBHUBEWHKIW-UHFFFAOYSA-N 0 0 242.253 2.216 50 30 BEEARN Cc1cccn(Cc2ccc(C#N)cc2)c1=O ZINC000057869923 179353026 /nfs/dbraw/zinc/35/30/26/179353026.db2.gz KSWVHXXQXKDIHM-UHFFFAOYSA-N 0 0 224.263 2.077 50 30 BEEARN Cc1n[nH]cc1Nc1ccc(Cl)c(C#N)n1 ZINC000096453632 179860905 /nfs/dbraw/zinc/86/09/05/179860905.db2.gz RWTXWBKOAVRSLD-UHFFFAOYSA-N 0 0 233.662 2.382 50 30 BEEARN Cc1nc(C(=O)NC2CCCCC2)ccc1C#N ZINC000031872151 179881256 /nfs/dbraw/zinc/88/12/56/179881256.db2.gz QAKRBADBJLTGBD-UHFFFAOYSA-N 0 0 243.310 2.324 50 30 BEEARN CCCC[C@@H](CC)CC(=O)[C@@H](C#N)C(=O)NC ZINC000076016966 362951110 /nfs/dbraw/zinc/95/11/10/362951110.db2.gz ZIHGGMPIJINUGM-GHMZBOCLSA-N 0 0 238.331 2.048 50 30 BEEARN C/C(=N\O)Nc1ccc(N/C(C)=N/O)cc1 ZINC000098071507 191061515 /nfs/dbraw/zinc/06/15/15/191061515.db2.gz RTVOJBSDVFSXEC-UHFFFAOYSA-N 0 0 222.248 2.126 50 30 BEEARN Cc1ncc([N+](=O)[O-])n1Cc1ccccc1C#N ZINC000004912790 180175364 /nfs/dbraw/zinc/17/53/64/180175364.db2.gz CVWJECHVFHAVGW-UHFFFAOYSA-N 0 0 242.238 2.020 50 30 BEEARN Cc1nccc(-c2ccccc2)c1/C(N)=N\O ZINC000072447015 180179227 /nfs/dbraw/zinc/17/92/27/180179227.db2.gz KWDVQOKMEKRQHS-UHFFFAOYSA-N 0 0 227.267 2.152 50 30 BEEARN Cc1nn(C/C=C/c2ccccc2)c(N)c1C#N ZINC000084013785 180384698 /nfs/dbraw/zinc/38/46/98/180384698.db2.gz XODQKUNWIUSMMV-VMPITWQZSA-N 0 0 238.294 2.359 50 30 BEEARN C=CCN(CC=C)C(=O)c1cccc(C#N)c1 ZINC000019517674 166332093 /nfs/dbraw/zinc/33/20/93/166332093.db2.gz BHRBIDJLCIYSTH-UHFFFAOYSA-N 0 0 226.279 2.372 50 30 BEEARN Cc1ccc(N(CC#N)c2nc[nH]n2)c(C)c1 ZINC000000987891 350970530 /nfs/dbraw/zinc/97/05/30/350970530.db2.gz XBRBBFBTFVFUAA-UHFFFAOYSA-N 0 0 227.271 2.083 50 30 BEEARN CCCCCCCC[S@](=O)CCO ZINC000014880337 168655127 /nfs/dbraw/zinc/65/51/27/168655127.db2.gz IRJUEMKMQDEOTQ-CYBMUJFWSA-N 0 0 206.351 2.088 50 30 in-vivo BEEARN CCCc1[nH]ccc1C(=O)N[C@H](CC)CC#N ZINC000421859508 323633895 /nfs/dbraw/zinc/63/38/95/323633895.db2.gz FQCFPQHPSFZIQH-SNVBAGLBSA-N 0 0 233.315 2.389 50 30 BEEARN C=CCN(CC=O)C(=O)OCc1ccccc1 ZINC000066054509 166339123 /nfs/dbraw/zinc/33/91/23/166339123.db2.gz XUEMBLJTQGDMMM-UHFFFAOYSA-N 0 0 233.267 2.010 50 30 BEEARN CCOc1ccccc1[C@@]1(C)O[C@H]1C#N ZINC000307339313 352059520 /nfs/dbraw/zinc/05/95/20/352059520.db2.gz WLPSXLJRKAAMMV-NWDGAFQWSA-N 0 0 203.241 2.223 50 30 BEEARN CCCCOC[C@H]1O[C@@H]1COCCCC ZINC000001632774 187584124 /nfs/dbraw/zinc/58/41/24/187584124.db2.gz GJMABWSVXMWFDE-VXGBXAGGSA-N 0 0 216.321 2.387 50 30 BEEARN Cn1c(SCC#N)nnc1-c1ccccc1 ZINC000003352804 352152165 /nfs/dbraw/zinc/15/21/65/352152165.db2.gz KFCFYBFYNVIQLH-UHFFFAOYSA-N 0 0 230.296 2.098 50 30 BEEARN CC1(C)CC(=O)/C(=C\c2ccco2)CO1 ZINC000005825830 187644776 /nfs/dbraw/zinc/64/47/76/187644776.db2.gz KWAKYMRJOMVREK-TWGQIWQCSA-N 0 0 206.241 2.431 50 30 BEEARN Cc1ccsc1C(=O)N(C)CCC#N ZINC000019833789 187658788 /nfs/dbraw/zinc/65/87/88/187658788.db2.gz HPPJFBQHPKQFQF-UHFFFAOYSA-N 0 0 208.286 2.042 50 30 BEEARN N#CCN1CCC[C@@H]1c1ccc2c(c1)OCCO2 ZINC000026480934 187666135 /nfs/dbraw/zinc/66/61/35/187666135.db2.gz KPYQJKCDZCNJJI-GFCCVEGCSA-N 0 0 244.294 2.118 50 30 BEEARN COc1cc(CN=Nc2nccs2)ccc1O ZINC000004038830 352615519 /nfs/dbraw/zinc/61/55/19/352615519.db2.gz DPGFFIZIAYAZFE-NTUHNPAUSA-N 0 0 249.295 2.303 50 30 BEEARN C#CCO[C@H]1CCCN(C(=O)OC(C)(C)C)C1 ZINC000043830486 352641782 /nfs/dbraw/zinc/64/17/82/352641782.db2.gz IPRABSBORMZJRX-NSHDSACASA-N 0 0 239.315 2.036 50 30 BEEARN Cc1cc(C#N)cc(Br)c1N ZINC000015443879 352971347 /nfs/dbraw/zinc/97/13/47/352971347.db2.gz XSTLURJCYVPCNE-UHFFFAOYSA-N 0 0 211.062 2.211 50 30 BEEARN COc1cccc(C#N)c1Br ZINC000084477634 187971097 /nfs/dbraw/zinc/97/10/97/187971097.db2.gz FQKUIMZTAJYITH-UHFFFAOYSA-N 0 0 212.046 2.329 50 30 BEEARN C/C=C/C=C\C(=O)NCC#Cc1ccccc1 ZINC000096812593 188016890 /nfs/dbraw/zinc/01/68/90/188016890.db2.gz XNAUKXMBRMXUBO-JUIVEEMKSA-N 0 0 225.291 2.287 50 30 BEEARN CCO/C=C\C(=O)C(Cl)(Cl)Cl ZINC000071622110 188047943 /nfs/dbraw/zinc/04/79/43/188047943.db2.gz VKNLVLNOHCTKII-ARJAWSKDSA-N 0 0 217.479 2.476 50 30 BEEARN C#CCNC(=O)C1(c2ccc(Cl)cc2)CC1 ZINC000012884234 188051807 /nfs/dbraw/zinc/05/18/07/188051807.db2.gz LJDKDDLKPLKTDA-UHFFFAOYSA-N 0 0 233.698 2.121 50 30 BEEARN C=CCc1cc(C(=O)NCC)ccc1OC ZINC000014401980 188052019 /nfs/dbraw/zinc/05/20/19/188052019.db2.gz QNPFAQBZAMRUCV-UHFFFAOYSA-N 0 0 219.284 2.173 50 30 BEEARN C=CCn1c2ccccc2nc1CCCO ZINC000012379161 188052165 /nfs/dbraw/zinc/05/21/65/188052165.db2.gz RKHDEHPPKVOXRV-UHFFFAOYSA-N 0 0 216.284 2.147 50 30 BEEARN Cn1ncnc1SCc1cc(F)ccc1C#N ZINC000097375654 180858631 /nfs/dbraw/zinc/85/86/31/180858631.db2.gz POGQTOBDTOSDLR-UHFFFAOYSA-N 0 0 248.286 2.118 50 30 BEEARN CCCn1nccc1NC(=O)c1n[nH]c(C)c1C ZINC000330824312 353183551 /nfs/dbraw/zinc/18/35/51/353183551.db2.gz VFJJYNSWZMJSHK-UHFFFAOYSA-N 0 0 247.302 2.269 50 30 BEEARN CC#CCOc1cc(F)ccc1[N+](=O)[O-] ZINC000083549983 188270722 /nfs/dbraw/zinc/27/07/22/188270722.db2.gz KFHVQFRFXKYRFY-UHFFFAOYSA-N 0 0 209.176 2.136 50 30 BEEARN N#C[C@@H](c1ccccn1)c1ccc(Cl)nn1 ZINC000000169587 188272423 /nfs/dbraw/zinc/27/24/23/188272423.db2.gz QRUUQMRAWJZDCW-QMMMGPOBSA-N 0 0 230.658 2.180 50 30 BEEARN CC(=O)CC[C@H](CC#N)C(C)(C)OC(C)=O ZINC000003070040 188275977 /nfs/dbraw/zinc/27/59/77/188275977.db2.gz GYMQJDBBAFVHRZ-LLVKDONJSA-N 0 0 225.288 2.227 50 30 BEEARN N#CCc1nnc(-c2cccc(Cl)c2)[nH]1 ZINC000004344018 188277009 /nfs/dbraw/zinc/27/70/09/188277009.db2.gz VQCSCJSXSIZMTK-UHFFFAOYSA-N 0 0 218.647 2.191 50 30 BEEARN C/N=C1/S/C(=C\c2ccc(C)o2)C(=O)N1C ZINC000012341829 188279773 /nfs/dbraw/zinc/27/97/73/188279773.db2.gz UXEJJOOTABOTEV-QBJFVVIPSA-N 0 0 236.296 2.120 50 30 BEEARN CC(C)[C@@](C)(C#N)NC(=O)Cc1cccc(F)c1 ZINC000032735990 188284075 /nfs/dbraw/zinc/28/40/75/188284075.db2.gz UYVLWCAODYYUDR-CQSZACIVSA-N 0 0 248.301 2.423 50 30 BEEARN N#Cc1ccc(Oc2ccc(N)cc2)nc1 ZINC000036984661 188286522 /nfs/dbraw/zinc/28/65/22/188286522.db2.gz WUAFDQWRXXMCBX-UHFFFAOYSA-N 0 0 211.224 2.328 50 30 BEEARN N#Cc1cccc([C@@H](O)C(F)(F)F)c1 ZINC000043367865 188295122 /nfs/dbraw/zinc/29/51/22/188295122.db2.gz LBZZRKWNYXSDDK-MRVPVSSYSA-N 0 0 201.147 2.154 50 30 BEEARN C#CC[C@@H](C)OC(=O)c1cc(C(C)C)nn1C ZINC000083786019 188297068 /nfs/dbraw/zinc/29/70/68/188297068.db2.gz YDNQOSSJIOZFDZ-SNVBAGLBSA-N 0 0 234.299 2.112 50 30 BEEARN C=C(C)COc1ccccc1-c1nc[nH]n1 ZINC000092898711 188305762 /nfs/dbraw/zinc/30/57/62/188305762.db2.gz QXFOCISCGDQQGJ-UHFFFAOYSA-N 0 0 215.256 2.427 50 30 BEEARN C=C(Br)Cn1cnc(C)c1C ZINC000072282489 188306874 /nfs/dbraw/zinc/30/68/74/188306874.db2.gz KXAYROKBPPESBM-UHFFFAOYSA-N 0 0 215.094 2.409 50 30 BEEARN C=C(Cl)CN1C(=O)N[C@](CC)(C(C)C)C1=O ZINC000078989734 188260129 /nfs/dbraw/zinc/26/01/29/188260129.db2.gz LPBOFJJFJWGNJA-LLVKDONJSA-N 0 0 244.722 2.096 50 30 BEEARN CC(=O)NC(C)(C)[C@H]1CC=C(C)/C(=N\O)C1 ZINC000096902133 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170293833 /nfs/dbraw/zinc/29/38/33/170293833.db2.gz BORDUBSKEZATIX-UHFFFAOYSA-N 0 0 228.251 2.342 50 30 BEEARN CCOC(=O)c1csc2c1CCC/C2=N/O ZINC000100722247 170305456 /nfs/dbraw/zinc/30/54/56/170305456.db2.gz TXDGACAPUHNWDY-XFXZXTDPSA-N 0 0 239.296 2.439 50 30 BEEARN CCSC(=N)NN=Cc1ccccc1 ZINC000005654944 170624788 /nfs/dbraw/zinc/62/47/88/170624788.db2.gz LNMWDEFEGIDRLN-XYOKQWHBSA-N 0 0 207.302 2.088 50 30 BEEARN CC[C@@H]1CCCCN1C(=O)CSCC#N ZINC000058393653 170961057 /nfs/dbraw/zinc/96/10/57/170961057.db2.gz OAMONVOBQLFHBS-SNVBAGLBSA-N 0 0 226.345 2.034 50 30 BEEARN CC[C@@](C)(C#N)NC(=O)c1ccc(F)cc1 ZINC000040358110 171163680 /nfs/dbraw/zinc/16/36/80/171163680.db2.gz RREOYSHUZQUNJW-LBPRGKRZSA-N 0 0 220.247 2.248 50 30 BEEARN CN(C(=S)NC1CC1)c1cccc(C#N)c1 ZINC000063437723 172348724 /nfs/dbraw/zinc/34/87/24/172348724.db2.gz HUABUOOVAIXKAX-UHFFFAOYSA-N 0 0 231.324 2.031 50 30 BEEARN CN1CCC/C1=C\C(=O)c1ccccc1 ZINC000017064249 173002557 /nfs/dbraw/zinc/00/25/57/173002557.db2.gz SEGQNZAJNLFTOR-ZRDIBKRKSA-N 0 0 201.269 2.479 50 30 BEEARN CN1CCN([C@H](C#N)c2ccc(Cl)cc2)CC1 ZINC000019901912 173095693 /nfs/dbraw/zinc/09/56/93/173095693.db2.gz DWQGUJWNMXTEOA-CYBMUJFWSA-N 0 0 249.745 2.152 50 30 BEEARN CNC(=S)N/N=C/c1c(C)cccc1Cl ZINC000013658564 173316211 /nfs/dbraw/zinc/31/62/11/173316211.db2.gz GJTFYLBCRQKBPN-AWNIVKPZSA-N 0 0 241.747 2.076 50 30 BEEARN CNc1nc(SCC#N)nc2ccccc21 ZINC000012862080 173487227 /nfs/dbraw/zinc/48/72/27/173487227.db2.gz QSNDVNOCSBXVFF-UHFFFAOYSA-N 0 0 230.296 2.287 50 30 BEEARN COC(=O)[C@@](C)(C#N)Cc1ccccc1F ZINC000094993270 173754860 /nfs/dbraw/zinc/75/48/60/173754860.db2.gz PXISKWGPFWEEHH-GFCCVEGCSA-N 0 0 221.231 2.071 50 30 BEEARN COC1=C2CCCC(=O)[C@]2(C)CCC1=O ZINC000004825944 174013547 /nfs/dbraw/zinc/01/35/47/174013547.db2.gz MUIPIPQBYMOXLT-GFCCVEGCSA-N 0 0 208.257 2.009 50 30 BEEARN COCC(=O)[C@@H](C#N)c1ccc(Cl)cc1 ZINC000009592621 174062346 /nfs/dbraw/zinc/06/23/46/174062346.db2.gz YNXFZCBNXJAIQQ-JTQLQIEISA-N 0 0 223.659 2.163 50 30 BEEARN COCCN(CCCC#N)Cc1ccco1 ZINC000051739052 174291450 /nfs/dbraw/zinc/29/14/50/174291450.db2.gz HISYBLXMBAZIDW-UHFFFAOYSA-N 0 0 222.288 2.032 50 30 BEEARN COC[C@@H](C)Nc1c(F)cc(C#N)cc1F ZINC000075094666 174461524 /nfs/dbraw/zinc/46/15/24/174461524.db2.gz DOSHHCYOWKNROX-SSDOTTSWSA-N 0 0 226.226 2.283 50 30 BEEARN COc1cc(C#N)ccc1OC[C@@H]1CCCO1 ZINC000019507979 174943999 /nfs/dbraw/zinc/94/39/99/174943999.db2.gz HFFFAWDOTQUHJB-NSHDSACASA-N 0 0 233.267 2.125 50 30 BEEARN COc1cc(C(=O)N[C@@H](C)CC#N)ccc1C ZINC000050336109 174947594 /nfs/dbraw/zinc/94/75/94/174947594.db2.gz NLBMWKHINMDNHD-JTQLQIEISA-N 0 0 232.283 2.036 50 30 BEEARN COc1cc(OC)c(C)c(CC#N)c1C ZINC000044126479 175007002 /nfs/dbraw/zinc/00/70/02/175007002.db2.gz FKUJBSMOICKOFG-UHFFFAOYSA-N 0 0 205.257 2.387 50 30 BEEARN COc1cc2c(cc1Cl)CC/C2=N/O ZINC000102315808 175021439 /nfs/dbraw/zinc/02/14/39/175021439.db2.gz IJNQFDMOQHSTTL-XFXZXTDPSA-N 0 0 211.648 2.473 50 30 BEEARN COc1ccc(-c2nc(CC#N)co2)cc1 ZINC000012505761 175038345 /nfs/dbraw/zinc/03/83/45/175038345.db2.gz CNVPQEBXMWYNIP-UHFFFAOYSA-N 0 0 214.224 2.416 50 30 BEEARN COc1ccc(/C=C/C(=O)[C@]2(C)CO2)cc1 ZINC000000163743 175047231 /nfs/dbraw/zinc/04/72/31/175047231.db2.gz JZHPLWCDDUICIM-LJLILKBBSA-N 0 0 218.252 2.066 50 30 biogenic BEEARN COc1ccc(/C=C2/C(=O)ON=C2C)cc1 ZINC000017176008 175048310 /nfs/dbraw/zinc/04/83/10/175048310.db2.gz BDRUBILCCDSZIW-YRNVUSSQSA-N 0 0 217.224 2.011 50 30 BEEARN COc1ccc(Br)cc1/C=N/O ZINC000100291757 175051300 /nfs/dbraw/zinc/05/13/00/175051300.db2.gz FOPPMJDZHLMQIP-BJMVGYQFSA-N 0 0 230.061 2.266 50 30 BEEARN COc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1 ZINC000012868788 175052881 /nfs/dbraw/zinc/05/28/81/175052881.db2.gz IXMDQXTZJMCXGI-FPYGCLRLSA-N 0 0 242.278 2.325 50 30 BEEARN COc1ccc(CCNC(C)=CC(C)=O)cc1 ZINC000006652163 175090711 /nfs/dbraw/zinc/09/07/11/175090711.db2.gz AKKNYOIIGABYCD-ZHACJKMWSA-N 0 0 233.311 2.320 50 30 BEEARN COc1ccc(OC)c(-c2cc(C#N)on2)c1 ZINC000000376558 175162469 /nfs/dbraw/zinc/16/24/69/175162469.db2.gz JVXWGQWDUYBTQL-UHFFFAOYSA-N 0 0 230.223 2.230 50 30 BEEARN COc1cccc(C(=O)O[C@H](C)C(C)(C)C#N)n1 ZINC000096483893 175247070 /nfs/dbraw/zinc/24/70/70/175247070.db2.gz RDURGDIUFVRFKA-SECBINFHSA-N 0 0 248.282 2.185 50 30 BEEARN COc1cccc(F)c1[C@@H](C)NCC#N ZINC000096492063 175274658 /nfs/dbraw/zinc/27/46/58/175274658.db2.gz ZSAWUHSURXATGI-MRVPVSSYSA-N 0 0 208.236 2.008 50 30 BEEARN CSc1ncc(Br)cc1C#N ZINC000211561039 175590095 /nfs/dbraw/zinc/59/00/95/175590095.db2.gz PGZOFJIANYJEDJ-UHFFFAOYSA-N 0 0 229.102 2.438 50 30 BEEARN C[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000001666901 175944883 /nfs/dbraw/zinc/94/48/83/175944883.db2.gz RBPHBIMHZSTIDT-UWTATZPHSA-N 0 0 214.080 2.200 50 30 BEEARN C[C@@H]1CN(Cc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000019482251 176303082 /nfs/dbraw/zinc/30/30/82/176303082.db2.gz WOBNYJJHTJFBJI-VXGBXAGGSA-N 0 0 230.311 2.167 50 30 BEEARN C[C@@H]1CN([C@@H](C#N)c2ccccc2F)CCO1 ZINC000041097111 176314244 /nfs/dbraw/zinc/31/42/44/176314244.db2.gz LYJRBWDFMGIOQE-MFKMUULPSA-N 0 0 234.274 2.111 50 30 BEEARN C[C@@H]1C[C@@H]1C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000045250363 176384740 /nfs/dbraw/zinc/38/47/40/176384740.db2.gz XXEIUNYPXFXIJL-MFKMUULPSA-N 0 0 228.295 2.173 50 30 BEEARN C[C@H](C#N)CNC(=O)c1ccc2c(c1)CCCC2 ZINC000071893497 176553651 /nfs/dbraw/zinc/55/36/51/176553651.db2.gz RXIWQULCVXZTII-LLVKDONJSA-N 0 0 242.322 2.455 50 30 BEEARN C[C@H](NC[C@@H](C#N)CCC#N)c1ccccn1 ZINC000023675595 176856308 /nfs/dbraw/zinc/85/63/08/176856308.db2.gz QJQHNLFTAFKISJ-NWDGAFQWSA-N 0 0 228.299 2.176 50 30 BEEARN C[C@H]1CCCC[C@H]1Nc1nccc(C#N)n1 ZINC000231896053 177089807 /nfs/dbraw/zinc/08/98/07/177089807.db2.gz GHAUMRQROIMNFE-GXSJLCMTSA-N 0 0 216.288 2.339 50 30 BEEARN C[C@H]1CCCN(C(=O)c2ccc(C#N)cc2)C1 ZINC000012979117 177094758 /nfs/dbraw/zinc/09/47/58/177094758.db2.gz TUTRFKPUHOWANU-NSHDSACASA-N 0 0 228.295 2.430 50 30 BEEARN C[C@H]1CCC[C@@H](Cn2cnc(C#N)c2C#N)C1 ZINC000097379968 177120003 /nfs/dbraw/zinc/12/00/03/177120003.db2.gz ZNUIJDIRYVISGU-WDEREUQCSA-N 0 0 228.299 2.453 50 30 BEEARN C[C@@H]1CN(Cc2ccc(C#N)cc2F)[C@@H](C)CO1 ZINC000027647176 177302453 /nfs/dbraw/zinc/30/24/53/177302453.db2.gz YBLQRKRUMLXLKN-WDEREUQCSA-N 0 0 248.301 2.307 50 30 BEEARN C[C@H]1C[C@@H](C(F)(F)F)n2ncc(C#N)c2N1 ZINC000002537051 177309816 /nfs/dbraw/zinc/30/98/16/177309816.db2.gz STXCXNZYLFKKMF-FSPLSTOPSA-N 0 0 230.193 2.062 50 30 BEEARN COC(=O)c1ccc(ON=C(C)C)cc1 ZINC000034925449 487673336 /nfs/dbraw/zinc/67/33/36/487673336.db2.gz ZIZVNGGDXVPMIG-UHFFFAOYSA-N 0 0 207.229 2.248 50 30 BEEARN C=CC[C@@H](O)[C@@](O)(CC=C)c1ccccc1 ZINC000043198581 323236303 /nfs/dbraw/zinc/23/63/03/323236303.db2.gz FGWYVQQNEZMLOY-ZIAGYGMSSA-N 0 0 218.296 2.387 50 30 BEEARN N#Cc1cnn(Cc2ccc(Cl)cc2)c1N ZINC000000328043 488024777 /nfs/dbraw/zinc/02/47/77/488024777.db2.gz VPYBXOQUUAZRKG-UHFFFAOYSA-N 0 0 232.674 2.039 50 30 BEEARN C=C(Cl)CN1CCC(O[C@@H]2CCOC2)CC1 ZINC000084544137 488058215 /nfs/dbraw/zinc/05/82/15/488058215.db2.gz DEOMORHIRQQSGO-GFCCVEGCSA-N 0 0 245.750 2.009 50 30 BEEARN C[C@H](CC(=O)O[C@@H](C)C#N)c1ccncc1 ZINC000084636852 488074155 /nfs/dbraw/zinc/07/41/55/488074155.db2.gz NEQQXOGJQWPILH-ZJUUUORDSA-N 0 0 218.256 2.030 50 30 BEEARN C=CCSCC(=O)N[C@H](C)c1nccs1 ZINC000084667937 488079247 /nfs/dbraw/zinc/07/92/47/488079247.db2.gz OJWDIZYODSWPLL-MRVPVSSYSA-N 0 0 242.369 2.240 50 30 BEEARN Cc1cc(C#N)c(N(C)CCC(C)(C)O)nc1C ZINC000670437782 487487951 /nfs/dbraw/zinc/48/79/51/487487951.db2.gz PDUGJROBMLVOGS-UHFFFAOYSA-N 0 0 247.342 2.167 50 30 BEEARN C#CCNC(=O)/C=C(/C)CCc1ccccc1 ZINC000083812835 487937311 /nfs/dbraw/zinc/93/73/11/487937311.db2.gz OMMNDMQNXNJATJ-SEYXRHQNSA-N 0 0 227.307 2.315 50 30 BEEARN COCOc1ccc(Br)c(C#N)c1 ZINC000307291467 582655225 /nfs/dbraw/zinc/65/52/25/582655225.db2.gz NNYJJGMMVUYLDK-UHFFFAOYSA-N 0 0 242.072 2.303 50 30 BEEARN CCN(CC)C(=NNc1ccccc1)C(C)=O ZINC000102456936 517635131 /nfs/dbraw/zinc/63/51/31/517635131.db2.gz GAVLXFPBZZURGG-SQFISAMPSA-N 0 0 233.315 2.343 50 30 BEEARN C#CCN(CC)CC(=O)NCc1cccs1 ZINC000032751357 518257547 /nfs/dbraw/zinc/25/75/47/518257547.db2.gz NEOJQNSQVFDNCB-UHFFFAOYSA-N 0 0 236.340 2.160 50 30 BEEARN C=CC(=O)NCC1CCC(C(N)=O)CC1 ZINC000328599468 518654597 /nfs/dbraw/zinc/65/45/97/518654597.db2.gz SGGVQCPWVBNXTL-UHFFFAOYSA-N 0 0 210.277 2.471 50 30 BEEARN C=C1CCN(c2ncc(Cl)cn2)CC1 ZINC000253427975 518663392 /nfs/dbraw/zinc/66/33/92/518663392.db2.gz BWTZBZNQVNSBNA-UHFFFAOYSA-N 0 0 209.680 2.286 50 30 BEEARN CC(C)(C)OC(=O)CC12CC(C=O)(C1)C2 ZINC000238117349 518777567 /nfs/dbraw/zinc/77/75/67/518777567.db2.gz MJVYLOPWBFOBQI-UHFFFAOYSA-N 0 0 210.273 2.087 50 30 BEEARN C=CCNc1nc(Cl)ncc1Br ZINC000117912951 518964375 /nfs/dbraw/zinc/96/43/75/518964375.db2.gz QOZHHZIFJBEYDM-UHFFFAOYSA-N 0 0 248.511 2.490 50 30 BEEARN C=CC[C@@H](CC)NC(=O)N[C@@H]1CCSC1 ZINC000253427176 519094037 /nfs/dbraw/zinc/09/40/37/519094037.db2.gz WWJXEMDDZSVSFJ-NXEZZACHSA-N 0 0 228.361 2.146 50 30 BEEARN C=CC[C@@H](CC)NC(=O)N[C@H](C)CSC ZINC000253427221 519095316 /nfs/dbraw/zinc/09/53/16/519095316.db2.gz NEWUGBPKFSHGEK-NXEZZACHSA-N 0 0 230.377 2.392 50 30 BEEARN CC(C)OC1=C(c2ccccc2)C(=O)[C@]1(C)O ZINC000252510866 519752928 /nfs/dbraw/zinc/75/29/28/519752928.db2.gz ZQECSUHHNNTYPF-AWEZNQCLSA-N 0 0 232.279 2.156 50 30 BEEARN COc1cc(C=NO)ccc1OC(F)F ZINC000252470073 522311635 /nfs/dbraw/zinc/31/16/35/522311635.db2.gz ZBRAYHQANBMXJA-UHFFFAOYSA-N 0 0 217.171 2.105 50 30 BEEARN C=C[C@H]1CCCCN1C(=O)[C@H]1CC1(F)F ZINC000336258706 534691306 /nfs/dbraw/zinc/69/13/06/534691306.db2.gz QERAOWDSTVCIRE-DTWKUNHWSA-N 0 0 215.243 2.209 50 30 BEEARN COC(=O)[C@@]1(C)C[C@H](NC(=O)OC(C)(C)C)C1 ZINC000328577988 523838729 /nfs/dbraw/zinc/83/87/29/523838729.db2.gz BBOWAFRNFZDNDA-ITWVYHRLSA-N 0 0 243.303 2.057 50 30 BEEARN CN1c2ccccc2N(C)C1=C1C=CC=CC1=O ZINC000334157188 524036113 /nfs/dbraw/zinc/03/61/13/524036113.db2.gz WMJIOHLLKMHFGC-UHFFFAOYSA-N 0 0 238.290 2.479 50 30 BEEARN C[C@H]1CN([C@H](C#N)c2ccc(F)cc2)CCO1 ZINC000238937037 524664639 /nfs/dbraw/zinc/66/46/39/524664639.db2.gz SWVKWQQXMYMFBB-GXFFZTMASA-N 0 0 234.274 2.111 50 30 BEEARN C[C@]12CCO[C@]1(C)O[C@@H]([C@H]1CCC=CC1=O)C2 ZINC000252515121 525345887 /nfs/dbraw/zinc/34/58/87/525345887.db2.gz HFPGIGVWICQTQI-IGHBBLSQSA-N 0 0 236.311 2.453 50 30 BEEARN N#CCCN(CCC#N)C[C@H]1CC=CCC1 ZINC000152825093 526454825 /nfs/dbraw/zinc/45/48/25/526454825.db2.gz RQNRROKCTFGWNO-ZDUSSCGKSA-N 0 0 217.316 2.472 50 30 BEEARN N/N=C(\c1ccccc1)[C@@H](O)c1ccccc1 ZINC000025500102 526816247 /nfs/dbraw/zinc/81/62/47/526816247.db2.gz OOBLTHBDEQYJJR-BXWAGETQSA-N 0 0 226.279 2.083 50 30 BEEARN O=C(CC1CCCCCC1)NCC#CCO ZINC000328589968 527518071 /nfs/dbraw/zinc/51/80/71/527518071.db2.gz PBNIPPLRTMRLIJ-UHFFFAOYSA-N 0 0 223.316 2.299 50 30 BEEARN Cc1nn(-c2ccccc2)c(C)c1C=NO ZINC000242648592 527539685 /nfs/dbraw/zinc/53/96/85/527539685.db2.gz RCSJQQFWHWWMMN-UHFFFAOYSA-N 0 0 215.256 2.297 50 30 BEEARN CC(C)(COCc1ccccc1)NC(=O)CC#N ZINC000253397338 535180131 /nfs/dbraw/zinc/18/01/31/535180131.db2.gz OLYIHBPBNKWKIE-UHFFFAOYSA-N 0 0 246.310 2.012 50 30 BEEARN O=[N+]([O-])c1ccc(N=NC[C@@H]2CCOC2)cc1 ZINC000254350618 635722282 /nfs/dbraw/zinc/72/22/82/635722282.db2.gz OISYWDYMPKCYKT-VIFPVBQESA-N 0 0 235.243 2.029 50 30 BEEARN C[C@H](CCn1cccn1)Nc1cc(C#N)ccn1 ZINC000032578298 641389336 /nfs/dbraw/zinc/38/93/36/641389336.db2.gz QTFPFXHPOKLPQY-LLVKDONJSA-N 0 0 241.298 2.040 50 30 BEEARN Cn1nccc1/C=C/C(=O)c1ccccc1 ZINC000031823848 641688394 /nfs/dbraw/zinc/68/83/94/641688394.db2.gz SQLIMSPIUMFNKO-BQYQJAHWSA-N 0 0 212.252 2.316 50 30 BEEARN Cc1ccc(C(=O)/C=C\c2ccnn2C)o1 ZINC000048533721 641690877 /nfs/dbraw/zinc/69/08/77/641690877.db2.gz DASHMXHHTCIEDJ-PLNGDYQASA-N 0 0 216.240 2.218 50 30 BEEARN Clc1ccc(N=NC2C[C@H]3C=CC[C@@H]23)nn1 ZINC000254867914 642746239 /nfs/dbraw/zinc/74/62/39/642746239.db2.gz HFJKBFWOQXIDER-HTQZYQBOSA-N 0 0 234.690 2.494 50 30 BEEARN O=C(/C=C/c1cocn1)c1ccc2c(c1)OCO2 ZINC000097105224 644872372 /nfs/dbraw/zinc/87/23/72/644872372.db2.gz UJIYBZQHPPMDHT-NSCUHMNNSA-N 0 0 243.218 2.299 50 30 BEEARN COc1ccc(COCC2(C=O)CC2)cc1 ZINC000201180129 1167348299 /nfs/dbraw/zinc/34/82/99/1167348299.db2.gz SRRVZEBYVKAWLT-UHFFFAOYSA-N 0 0 220.268 2.191 50 30 BEEARN CC[C@H](CC#N)NC(=O)[C@]1(C)C[C@]1(F)Cl ZINC000585088768 972125396 /nfs/dbraw/zinc/12/53/96/972125396.db2.gz WYZIHOHGRXMMPT-FKTZTGRPSA-N 0 0 232.686 2.109 50 30 BEEARN CC[C@H](CC#N)NC(=O)[C@@]1(C)C[C@]1(F)Cl ZINC000585088771 972125593 /nfs/dbraw/zinc/12/55/93/972125593.db2.gz WYZIHOHGRXMMPT-SZEHBUNVSA-N 0 0 232.686 2.109 50 30 BEEARN C#Cc1ccc(C(=O)N2CCCSCC2)cc1 ZINC000585122315 972152176 /nfs/dbraw/zinc/15/21/76/972152176.db2.gz WPPYPDBEMRZGKR-UHFFFAOYSA-N 0 0 245.347 2.247 50 30 BEEARN C=C(C)C[C@H](C)C(=O)NCC(C)(C)n1cccn1 ZINC000585128616 972161859 /nfs/dbraw/zinc/16/18/59/972161859.db2.gz HTVWKSRZSXMUMJ-LBPRGKRZSA-N 0 0 249.358 2.337 50 30 BEEARN Cc1nc(N)nc(C)c1/N=C/c1ccco1 ZINC000075279706 398219670 /nfs/dbraw/zinc/21/96/70/398219670.db2.gz CJCSJFCBCNPNRD-AWNIVKPZSA-N 0 0 216.244 2.019 50 30 BEEARN C[C@H](C#N)NC(=O)[C@@H](c1ccccc1)C1CC1 ZINC000128773212 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C=C[C@@](C)(CC=O)NC(=O)OC(C)(C)C ZINC000072481778 187442257 /nfs/dbraw/zinc/44/22/57/187442257.db2.gz FBXKMLKJQUSVMI-NSHDSACASA-N 0 0 213.277 2.045 50 30 BEEARN CCOc1ccc(C2=CC(=O)C=CC2=O)cc1 ZINC000000276765 350327024 /nfs/dbraw/zinc/32/70/24/350327024.db2.gz UWAFVPYNCBNXAU-UHFFFAOYSA-N 0 0 228.247 2.177 50 30 investigational BEEARN Cc1nn(-c2ccc(Cl)cc2)c(N)c1C#N ZINC000014985519 180329641 /nfs/dbraw/zinc/32/96/41/180329641.db2.gz CSGUNONDPWAJAJ-UHFFFAOYSA-N 0 0 232.674 2.288 50 30 BEEARN COc1nc(C)c(Br)cc1C#N ZINC000082293685 187446393 /nfs/dbraw/zinc/44/63/93/187446393.db2.gz IWJZPWKNDAUYIO-UHFFFAOYSA-N 0 0 227.061 2.033 50 30 BEEARN C=C(C)C(=O)OCC(F)(F)C(F)(F)F ZINC000002579124 191110888 /nfs/dbraw/zinc/11/08/88/191110888.db2.gz CLISWDZSTWQFNX-UHFFFAOYSA-N 0 0 218.121 2.303 50 30 BEEARN COc1[nH]c(/N=C/c2ccco2)c(C#N)c1C#N ZINC000000552055 191109059 /nfs/dbraw/zinc/10/90/59/191109059.db2.gz KQZHVRIEHQHBCL-VIZOYTHASA-N 0 0 240.222 2.110 50 30 BEEARN NC(=CC(=O)c1ccccc1)C(F)(F)F ZINC000004702939 191120231 /nfs/dbraw/zinc/12/02/31/191120231.db2.gz TUUKLDIAZOOYSM-TWGQIWQCSA-N 0 0 215.174 2.274 50 30 BEEARN CC#CCCC(=O)Nc1ccc(OC)cc1 ZINC000005725945 191122755 /nfs/dbraw/zinc/12/27/55/191122755.db2.gz XMUMRWDNKBXCEK-UHFFFAOYSA-N 0 0 217.268 2.437 50 30 BEEARN CC(C)=N/N=C/c1cccc([N+](=O)[O-])c1 ZINC000000270606 187471468 /nfs/dbraw/zinc/47/14/68/187471468.db2.gz VPBXJVBZUSVEFZ-YRNVUSSQSA-N 0 0 205.217 2.410 50 30 BEEARN Cn1cc(/C=C\C(=O)c2cccc(C#N)c2)cn1 ZINC000096298751 180629630 /nfs/dbraw/zinc/62/96/30/180629630.db2.gz AAWLACVTUQBAHW-WAYWQWQTSA-N 0 0 237.262 2.188 50 30 BEEARN CCOc1ccccc1[C@]1(C)O[C@@H]1C#N ZINC000307339311 352059552 /nfs/dbraw/zinc/05/95/52/352059552.db2.gz WLPSXLJRKAAMMV-NEPJUHHUSA-N 0 0 203.241 2.223 50 30 BEEARN C=CCN(CCC)C(=O)c1c(O)cccc1O ZINC000067803439 166342139 /nfs/dbraw/zinc/34/21/39/166342139.db2.gz VCVDGHRUDSVHKF-UHFFFAOYSA-N 0 0 235.283 2.136 50 30 BEEARN C=C(C)Cn1nc(-c2ccc(F)cc2)oc1=O ZINC000032829860 187720021 /nfs/dbraw/zinc/72/00/21/187720021.db2.gz IHLXRTMGEYSJCV-UHFFFAOYSA-N 0 0 234.230 2.219 50 30 BEEARN C=CCN1C(=O)C(=O)c2cc(Cl)ccc21 ZINC000004554733 166351392 /nfs/dbraw/zinc/35/13/92/166351392.db2.gz BYKVMDOTOZHYAM-UHFFFAOYSA-N 0 0 221.643 2.055 50 30 BEEARN Cn1cnc2cc(C#C[Si](C)(C)C)cnc21 ZINC000169794250 180775506 /nfs/dbraw/zinc/77/55/06/180775506.db2.gz XWXFNPDZHIPSIR-UHFFFAOYSA-N 0 0 229.359 2.197 50 30 BEEARN C=C(C)C(=O)OCC(Cl)(Cl)Cl ZINC000005158182 187872679 /nfs/dbraw/zinc/87/26/79/187872679.db2.gz IUGNCEABJSRDPG-UHFFFAOYSA-N 0 0 217.479 2.476 50 30 BEEARN C=CC[C@@H](CO)Nc1ccc(C(F)(F)F)cn1 ZINC000273353860 188090378 /nfs/dbraw/zinc/09/03/78/188090378.db2.gz VNHDPPRTHXILDM-VIFPVBQESA-N 0 0 246.232 2.449 50 30 BEEARN COc1cc(Br)ccc1C#N ZINC000011919389 188105406 /nfs/dbraw/zinc/10/54/06/188105406.db2.gz QRUOZMVYROKPOO-UHFFFAOYSA-N 0 0 212.046 2.329 50 30 BEEARN CC(=O)C(=Cc1ccc([N+](=O)[O-])cc1)C(C)=O ZINC000000014897 188098571 /nfs/dbraw/zinc/09/85/71/188098571.db2.gz YZFGYWARVCXNKL-UHFFFAOYSA-N 0 0 233.223 2.156 50 30 BEEARN N#Cc1ccc(/C=N/c2ccccc2C(N)=O)cc1 ZINC000000298229 188099753 /nfs/dbraw/zinc/09/97/53/188099753.db2.gz ICCPAZVWKAERST-VCHYOVAHSA-N 0 0 249.273 2.408 50 30 BEEARN CC(C)(C=O)C1=CC(=O)c2ccccc2C1=O ZINC000000217011 188100059 /nfs/dbraw/zinc/10/00/59/188100059.db2.gz RBXCNNSCGNJMLF-UHFFFAOYSA-N 0 0 228.247 2.217 50 30 biogenic BEEARN C=CCNC(=O)CSc1ccccc1C ZINC000040459600 166371522 /nfs/dbraw/zinc/37/15/22/166371522.db2.gz CKRXOEAGZVGVEW-UHFFFAOYSA-N 0 0 221.325 2.389 50 30 BEEARN C=C(Br)C(OCC)OCC ZINC000021990718 188109469 /nfs/dbraw/zinc/10/94/69/188109469.db2.gz VQLKZHRHQPEXFT-UHFFFAOYSA-N 0 0 209.083 2.294 50 30 BEEARN N#CCCn1cc(C#N)c(-c2ccccc2)n1 ZINC000003188067 188157238 /nfs/dbraw/zinc/15/72/38/188157238.db2.gz FCAXKIQXDUUWOE-UHFFFAOYSA-N 0 0 222.251 2.335 50 30 BEEARN COc1nc(C(F)(F)F)cc(C)c1C#N ZINC000001028709 188157241 /nfs/dbraw/zinc/15/72/41/188157241.db2.gz SVUKEDKLWGFFSD-UHFFFAOYSA-N 0 0 216.162 2.289 50 30 BEEARN CC(C)C(=O)/C=C(\N)C(Cl)(Cl)Cl ZINC000009434875 188161546 /nfs/dbraw/zinc/16/15/46/188161546.db2.gz KJJLUWQJVVLUHU-UTCJRWHESA-N 0 0 230.522 2.424 50 30 BEEARN C=C(C)COc1ccc(C(=O)NCCOC)cc1 ZINC000012379174 188164063 /nfs/dbraw/zinc/16/40/63/188164063.db2.gz FYFCQALJLUDRDZ-UHFFFAOYSA-N 0 0 249.310 2.018 50 30 BEEARN N#CCN1CCCC[C@H]1c1cccnc1 ZINC000019228900 188172420 /nfs/dbraw/zinc/17/24/20/188172420.db2.gz PUVGBKOHDJUFRZ-LBPRGKRZSA-N 0 0 201.273 2.132 50 30 biogenic BEEARN C=CCNC(=O)N(C)Cc1cnc(CC)s1 ZINC000067454941 166373745 /nfs/dbraw/zinc/37/37/45/166373745.db2.gz QHDPYUFMFYHAEP-UHFFFAOYSA-N 0 0 239.344 2.033 50 30 BEEARN N#Cc1ccc(O)cc1OC(F)(F)F ZINC000096028841 188147722 /nfs/dbraw/zinc/14/77/22/188147722.db2.gz LTYQPBYLDOCYGV-UHFFFAOYSA-N 0 0 203.119 2.162 50 30 BEEARN COCC#CCN1CCCC[C@H]1c1cccnc1 ZINC000061992905 188183384 /nfs/dbraw/zinc/18/33/84/188183384.db2.gz JDJGEVXRUBNJGO-HNNXBMFYSA-N 0 0 244.338 2.258 50 30 biogenic BEEARN N#CCCC[S@@](=O)c1ccc(Cl)cn1 ZINC000123428831 188188656 /nfs/dbraw/zinc/18/86/56/188188656.db2.gz HMVNHMRBIMGLPK-AWEZNQCLSA-N 0 0 228.704 2.146 50 30 BEEARN C=CCCC(=O)Nc1c(O)cccc1F ZINC000096436565 188189050 /nfs/dbraw/zinc/18/90/50/188189050.db2.gz OESQKJLRWZWMCB-UHFFFAOYSA-N 0 0 209.220 2.436 50 30 BEEARN C=C(C)CN(CC)C(=O)CC[C@@H]1CCCO1 ZINC000040508736 188216119 /nfs/dbraw/zinc/21/61/19/188216119.db2.gz CIOGRAMQRUWUIK-LBPRGKRZSA-N 0 0 225.332 2.370 50 30 BEEARN CC#CCNC(=O)Nc1ccn(CCC(C)C)n1 ZINC000190106133 188222048 /nfs/dbraw/zinc/22/20/48/188222048.db2.gz FCIQTLFUHWIYCZ-UHFFFAOYSA-N 0 0 248.330 2.074 50 30 BEEARN C=C(C)Cn1c(-c2cccs2)noc1=O ZINC000098018374 188224416 /nfs/dbraw/zinc/22/44/16/188224416.db2.gz IBXHPBBXCAROPO-UHFFFAOYSA-N 0 0 222.269 2.141 50 30 BEEARN C=CCn1nnnc1NCc1cccc(Cl)c1 ZINC000006856456 188224940 /nfs/dbraw/zinc/22/49/40/188224940.db2.gz FJDUTWYLICGVRI-UHFFFAOYSA-N 0 0 249.705 2.125 50 30 BEEARN C=CCNC(=O)NCCc1cc(C)c(O)c(C)c1 ZINC000188414863 166378268 /nfs/dbraw/zinc/37/82/68/166378268.db2.gz QQTBAWOVOCOJCK-UHFFFAOYSA-N 0 0 248.326 2.037 50 30 BEEARN C=CCNC(=O)[C@@H](C)Oc1ccccc1CC ZINC000044902741 166384656 /nfs/dbraw/zinc/38/46/56/166384656.db2.gz BEDRJGONLFQVEO-LLVKDONJSA-N 0 0 233.311 2.319 50 30 BEEARN N#Cc1c(F)cccc1Oc1ncccn1 ZINC000095974622 353602343 /nfs/dbraw/zinc/60/23/43/353602343.db2.gz XUOUFKNKODNRFU-UHFFFAOYSA-N 0 0 215.187 2.280 50 30 BEEARN Cc1ccc(/C=N/n2c(C)nnc2C)s1 ZINC000004143912 188450833 /nfs/dbraw/zinc/45/08/33/188450833.db2.gz AYGWBFXVAHGHPQ-IZZDOVSWSA-N 0 0 220.301 2.147 50 30 BEEARN C=CC1CCN(C(=O)Cc2ccccc2O)CC1 ZINC000089893932 188451644 /nfs/dbraw/zinc/45/16/44/188451644.db2.gz QAKGJABBNPUKLE-UHFFFAOYSA-N 0 0 245.322 2.359 50 30 BEEARN Cc1nc(C)c(C#N)c(SC[C@@H]2CCCO2)n1 ZINC000032905742 188466284 /nfs/dbraw/zinc/46/62/84/188466284.db2.gz CXZSGJAAOABQAI-JTQLQIEISA-N 0 0 249.339 2.236 50 30 BEEARN C=C(C)CNC(=O)NCc1sc(C)nc1C ZINC000156858675 188512151 /nfs/dbraw/zinc/51/21/51/188512151.db2.gz GNBOFMGBMAADAS-UHFFFAOYSA-N 0 0 239.344 2.135 50 30 BEEARN N#CC1(C(=O)N2CCCCCCC2)CCC1 ZINC000083794937 181027783 /nfs/dbraw/zinc/02/77/83/181027783.db2.gz NUOVGWOAAQXRDO-UHFFFAOYSA-N 0 0 220.316 2.473 50 30 BEEARN N#CC1(C(=O)NCc2cccs2)CCCC1 ZINC000020962275 181028637 /nfs/dbraw/zinc/02/86/37/181028637.db2.gz VILVIMLXPBDQLQ-UHFFFAOYSA-N 0 0 234.324 2.448 50 30 BEEARN N#CCC(=O)Nc1ccc(F)c(Cl)c1 ZINC000000167773 181034121 /nfs/dbraw/zinc/03/41/21/181034121.db2.gz KRDXNYGEOLWCLC-UHFFFAOYSA-N 0 0 212.611 2.331 50 30 in-vitro BEEARN N#CCN1CCC(Cc2ccccc2)CC1 ZINC000019852172 181041198 /nfs/dbraw/zinc/04/11/98/181041198.db2.gz SHAVSWMWBQLOQB-UHFFFAOYSA-N 0 0 214.312 2.465 50 30 BEEARN N#CCOc1ccc(OC(F)(F)F)cc1 ZINC000012336412 181043861 /nfs/dbraw/zinc/04/38/61/181043861.db2.gz XTQXYXSBPWLFPL-UHFFFAOYSA-N 0 0 217.146 2.488 50 30 BEEARN N#C[C@@H](NC(=O)c1ccc[nH]1)C1CCCCC1 ZINC000075093780 181056290 /nfs/dbraw/zinc/05/62/90/181056290.db2.gz KFXHKHILOURTNC-GFCCVEGCSA-N 0 0 231.299 2.217 50 30 BEEARN CC#CCNc1cccc(NC(=O)OC)c1 ZINC000097034869 188545203 /nfs/dbraw/zinc/54/52/03/188545203.db2.gz HTMQNMINZQKERD-UHFFFAOYSA-N 0 0 218.256 2.300 50 30 BEEARN N#Cc1c(=O)[nH]ccc1-c1ccc(F)cc1 ZINC000000153432 181071378 /nfs/dbraw/zinc/07/13/78/181071378.db2.gz ZWEHVHCBFMWFNN-UHFFFAOYSA-N 0 0 214.199 2.053 50 30 BEEARN N#C[C@@]12CCC[C@@H]1C[C@H]1CCCC[C@]1(C#N)N2N ZINC000102667494 181071390 /nfs/dbraw/zinc/07/13/90/181071390.db2.gz LPUCJFQBIRHODF-SYQHCUMBSA-N 0 0 244.342 2.081 50 30 BEEARN C=CCn1cnnc1SC[C@H]1CCCCO1 ZINC000040462692 188574812 /nfs/dbraw/zinc/57/48/12/188574812.db2.gz ZQPDBLBGTKFEAD-SNVBAGLBSA-N 0 0 239.344 2.125 50 30 BEEARN N#Cc1c(-c2ccccc2)ccnc1CO ZINC000072447023 181072037 /nfs/dbraw/zinc/07/20/37/181072037.db2.gz ZJTYQLNSEKRWBS-UHFFFAOYSA-N 0 0 210.236 2.113 50 30 BEEARN N#Cc1c(=O)[nH]c(=S)[nH]c1-c1cccs1 ZINC000010035244 181072649 /nfs/dbraw/zinc/07/26/49/181072649.db2.gz GLDIUGAQMAVELC-UHFFFAOYSA-N 0 0 235.293 2.445 50 30 BEEARN N#Cc1c(Br)cccc1[N+](=O)[O-] ZINC000088190191 181073066 /nfs/dbraw/zinc/07/30/66/181073066.db2.gz QAWCUFOFDZAVNA-UHFFFAOYSA-N 0 0 227.017 2.229 50 30 BEEARN N#Cc1c(N)scc1-c1ccncc1 ZINC000031919285 181073067 /nfs/dbraw/zinc/07/30/67/181073067.db2.gz OVFYHWXACXGLHI-UHFFFAOYSA-N 0 0 201.254 2.264 50 30 BEEARN N#Cc1c(Cl)cncc1Br ZINC000095628624 181073856 /nfs/dbraw/zinc/07/38/56/181073856.db2.gz BHCKYDNBZYMFEL-UHFFFAOYSA-N 0 0 217.453 2.369 50 30 BEEARN N#C[C@H]1CC(=O)N(c2cccc(Cl)c2)C1 ZINC000011894238 181068239 /nfs/dbraw/zinc/06/82/39/181068239.db2.gz WISVZUWUDGREDZ-MRVPVSSYSA-N 0 0 220.659 2.216 50 30 BEEARN N#Cc1cc2nc(N)oc2c(Br)c1 ZINC000228902693 181081583 /nfs/dbraw/zinc/08/15/83/181081583.db2.gz MBCPFEVABKVQFY-UHFFFAOYSA-N 0 0 238.044 2.044 50 30 BEEARN C=CCNC(=O)[C@H](C)Nc1cccc(CC)c1 ZINC000020315688 166388817 /nfs/dbraw/zinc/38/88/17/166388817.db2.gz LZLKWONHGPWXRN-NSHDSACASA-N 0 0 232.327 2.352 50 30 BEEARN N#Cc1c(N)[nH]c2cc(Br)ccc12 ZINC000095095239 181077009 /nfs/dbraw/zinc/07/70/09/181077009.db2.gz KXYYZVGEIAIMHQ-UHFFFAOYSA-N 0 0 236.072 2.384 50 30 BEEARN N#Cc1c[nH]c(C(=O)C(Cl)(Cl)Cl)c1 ZINC000039275158 181079096 /nfs/dbraw/zinc/07/90/96/181079096.db2.gz GZOKBSGKQFQHRS-UHFFFAOYSA-N 0 0 237.473 2.439 50 30 BEEARN N#Cc1c[nH]c(C(=O)N2C[C@H]3CCCC[C@@H]3C2)c1 ZINC000089762059 181079259 /nfs/dbraw/zinc/07/92/59/181079259.db2.gz NDKVIKJCDLOQEI-VXGBXAGGSA-N 0 0 243.310 2.149 50 30 BEEARN Cc1ccccc1C=NN1C(=S)N=NC1C ZINC000252477701 363343633 /nfs/dbraw/zinc/34/36/33/363343633.db2.gz UIEPOLIQWRSWPX-UHFFFAOYSA-N 0 0 232.312 2.066 50 30 BEEARN C=CCOC(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000002164784 188585606 /nfs/dbraw/zinc/58/56/06/188585606.db2.gz PPBQZLUOSZEAOD-UHFFFAOYSA-N 0 0 222.200 2.329 50 30 BEEARN N#Cc1cc(Cl)c2c(c1)OCCCO2 ZINC000004206731 181085599 /nfs/dbraw/zinc/08/55/99/181085599.db2.gz JRRIILKHMRCTNI-UHFFFAOYSA-N 0 0 209.632 2.373 50 30 BEEARN N#Cc1cc(OC(F)(F)F)ccc1O ZINC000002541352 181091942 /nfs/dbraw/zinc/09/19/42/181091942.db2.gz GOAVRYAOBXORSY-UHFFFAOYSA-N 0 0 203.119 2.162 50 30 BEEARN N#Cc1ccc(C#N)c(OC(F)(F)F)c1 ZINC000000167285 181097263 /nfs/dbraw/zinc/09/72/63/181097263.db2.gz SIJNPBWOOSQUOS-UHFFFAOYSA-N 0 0 212.130 2.329 50 30 BEEARN N#Cc1ccc(C(=O)O[C@@H]2CCCCC2=O)cc1 ZINC000003297459 181101539 /nfs/dbraw/zinc/10/15/39/181101539.db2.gz NFLYAQOTVDFJKE-CYBMUJFWSA-N 0 0 243.262 2.227 50 30 BEEARN N#Cc1ccc(CCC2OCCCO2)cc1 ZINC000043214485 181102283 /nfs/dbraw/zinc/10/22/83/181102283.db2.gz VBCDTHUYRQUWCW-UHFFFAOYSA-N 0 0 217.268 2.254 50 30 BEEARN N#Cc1ccc(F)c(CN2CCCC[C@H]2CO)c1 ZINC000042295409 181112736 /nfs/dbraw/zinc/11/27/36/181112736.db2.gz BXEROSOMGPRQIP-ZDUSSCGKSA-N 0 0 248.301 2.044 50 30 BEEARN N#Cc1ccc(N2CCCC2)c([N+](=O)[O-])c1 ZINC000004701805 181115232 /nfs/dbraw/zinc/11/52/32/181115232.db2.gz KSBKQXQQUQWJQD-UHFFFAOYSA-N 0 0 217.228 2.067 50 30 BEEARN N#Cc1ccc(NC(=O)c2ccncc2)cc1 ZINC000014025163 181119142 /nfs/dbraw/zinc/11/91/42/181119142.db2.gz SZKDPJCRPBWUSB-UHFFFAOYSA-N 0 0 223.235 2.206 50 30 BEEARN N#Cc1ccc(N[C@@H]2CCC[C@H]3OCC[C@H]32)nc1 ZINC000230128910 181125188 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Oc1cc(O)cc(NN=Cc2ccccc2O)c1 ZINC000004616689 183261727 /nfs/dbraw/zinc/26/17/27/183261727.db2.gz BLGYGBITDOYWAI-RIYZIHGNSA-N 0 0 244.250 2.249 50 30 BEEARN CCCNC(=O)Cn1cc(C#N)c2ccccc21 ZINC000051319138 169233954 /nfs/dbraw/zinc/23/39/54/169233954.db2.gz BYQNMJDRYOTFHV-UHFFFAOYSA-N 0 0 241.294 2.039 50 30 BEEARN CCCNC(=O)c1ccccc1SCC#N ZINC000022834672 169252493 /nfs/dbraw/zinc/25/24/93/169252493.db2.gz HEFIDNIPXSUIGL-UHFFFAOYSA-N 0 0 234.324 2.442 50 30 BEEARN N#CCc1ccc(OC(=O)c2ccncc2)cc1 ZINC000000077866 383823700 /nfs/dbraw/zinc/82/37/00/383823700.db2.gz JGLJNUVOTSCXBD-UHFFFAOYSA-N 0 0 238.246 2.367 50 30 BEEARN Cn1cc(C(=O)/C=C\c2cc(C#N)cs2)cn1 ZINC000098056267 383849120 /nfs/dbraw/zinc/84/91/20/383849120.db2.gz JZMFYWSBRAFAHL-IHWYPQMZSA-N 0 0 243.291 2.249 50 30 BEEARN CNC(=S)NCc1ccc(Cl)cc1 ZINC000000305944 383853613 /nfs/dbraw/zinc/85/36/13/383853613.db2.gz NXQQJBKSBQZOSR-UHFFFAOYSA-N 0 0 214.721 2.345 50 30 BEEARN CC(=O)Cc1nc2cc(Cl)ccc2oc1=O ZINC000100820668 383881456 /nfs/dbraw/zinc/88/14/56/383881456.db2.gz URQABVRPRLRTNM-RUDMXATFSA-N 0 0 237.642 2.144 50 30 BEEARN CC(C)N=Nc1ncnc2ccccc21 ZINC000000079678 383929900 /nfs/dbraw/zinc/92/99/00/383929900.db2.gz FFVRHIVOVOZWJO-UHFFFAOYSA-N 0 0 200.245 2.438 50 30 BEEARN C/C(=N\N=C1\NC(=O)[C@H](C)S1)c1ccccc1 ZINC000001032213 383886867 /nfs/dbraw/zinc/88/68/67/383886867.db2.gz ICTXUBSUUAHQNV-PFMRQGHBSA-N 0 0 247.323 2.018 50 30 BEEARN C=C1CCN(C(=O)[C@H](C)C(C)(F)F)CC1 ZINC000334443989 383895269 /nfs/dbraw/zinc/89/52/69/383895269.db2.gz DKPPRTALAARBBT-VIFPVBQESA-N 0 0 217.259 2.456 50 30 BEEARN COc1ncc(Cl)c(C#N)c1Cl ZINC000043827494 383986402 /nfs/dbraw/zinc/98/64/02/383986402.db2.gz DNMJPGZYWAKIGK-UHFFFAOYSA-N 0 0 203.028 2.269 50 30 BEEARN N#CCCOc1ccc(OCCC#N)cc1 ZINC000001793689 383936235 /nfs/dbraw/zinc/93/62/35/383936235.db2.gz OPQLPLKJQFYQHD-UHFFFAOYSA-N 0 0 216.240 2.272 50 30 BEEARN IC#Cc1ccccc1 ZINC000001755987 383936280 /nfs/dbraw/zinc/93/62/80/383936280.db2.gz VOHWEKIUKSUIDT-UHFFFAOYSA-N 0 0 228.032 2.431 50 30 BEEARN CCCCCCC[C@@H](O)CC(=O)OC ZINC000002504623 383966784 /nfs/dbraw/zinc/96/67/84/383966784.db2.gz UBVACUZVNTVHTE-SNVBAGLBSA-N 0 0 202.294 2.271 50 30 in-vitro BEEARN CC(=O)CC[C@@H](CC#N)C(C)(C)OC(C)=O ZINC000002516879 383969246 /nfs/dbraw/zinc/96/92/46/383969246.db2.gz GYMQJDBBAFVHRZ-NSHDSACASA-N 0 0 225.288 2.227 50 30 BEEARN Cc1cc(C(F)(F)F)nn1CCC#N ZINC000002554036 383974279 /nfs/dbraw/zinc/97/42/79/383974279.db2.gz ZVOIMOLHZIHAIE-UHFFFAOYSA-N 0 0 203.167 2.124 50 30 BEEARN CC[C@@H](CC#N)NCc1ccc(C#N)cc1 ZINC000037749085 384005930 /nfs/dbraw/zinc/00/59/30/384005930.db2.gz BKSVUFBMUHCWIT-ZDUSSCGKSA-N 0 0 213.284 2.340 50 30 BEEARN O=C(/C=C/N1CCCC1)c1ccccc1 ZINC000004265242 384052064 /nfs/dbraw/zinc/05/20/64/384052064.db2.gz WYSYREZQTVOTLS-DHZHZOJOSA-N 0 0 201.269 2.479 50 30 BEEARN C=CCSc1nc2ccccc2n1CCO ZINC000003902584 384033895 /nfs/dbraw/zinc/03/38/95/384033895.db2.gz MYBIFJLSLSFPCV-UHFFFAOYSA-N 0 0 234.324 2.307 50 30 BEEARN O=CC1(c2ccccc2)CCC2(CC1)OCCO2 ZINC000039188461 384108184 /nfs/dbraw/zinc/10/81/84/384108184.db2.gz NWJJFBSWKAAPNW-UHFFFAOYSA-N 0 0 246.306 2.440 50 30 BEEARN FC(F)(F)C(F)(F)C(F)(F)[C@@H]1CO1 ZINC000005480513 384118602 /nfs/dbraw/zinc/11/86/02/384118602.db2.gz LTJNLPWVUOGYDI-REOHCLBHSA-N 0 0 212.064 2.218 50 30 BEEARN CC1=CC(=O)C2=C(C)CC[C@@H]3[C@H](C)C(=O)O[C@@H]3[C@H]12 ZINC000005534593 384117575 /nfs/dbraw/zinc/11/75/75/384117575.db2.gz BJPSSVHNEGMBDQ-PJQZNRQZSA-N 0 0 246.306 2.420 50 30 biogenic BEEARN FC(F)(F)c1cccc(OC[C@H]2CO2)c1 ZINC000005640778 384123367 /nfs/dbraw/zinc/12/33/67/384123367.db2.gz NBXFAQFMTDGEQN-VIFPVBQESA-N 0 0 218.174 2.483 50 30 BEEARN C[C@@]1(C#N)CCC(=O)N1Cc1ccccc1 ZINC000071773657 384178662 /nfs/dbraw/zinc/17/86/62/384178662.db2.gz BFAAFNNJCNAZHM-ZDUSSCGKSA-N 0 0 214.268 2.091 50 30 BEEARN C=C(Br)CN(CCCCO)C1CC1 ZINC000071921841 384199914 /nfs/dbraw/zinc/19/99/14/384199914.db2.gz CZYLJETTYMITJR-UHFFFAOYSA-N 0 0 248.164 2.132 50 30 BEEARN COc1cc(/C=N/O)ccc1OCC(F)F ZINC000072209498 384200033 /nfs/dbraw/zinc/20/00/33/384200033.db2.gz LAIMKALSOILNKY-WLRTZDKTSA-N 0 0 231.198 2.147 50 30 BEEARN O/N=C1/c2ccccc2CC[C@H]1Cn1ccnc1 ZINC000012410502 384319920 /nfs/dbraw/zinc/31/99/20/384319920.db2.gz IEGDOABZYCYUKF-ZLUHGAPXSA-N 0 0 241.294 2.324 50 30 BEEARN CC(C)=NOc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1 ZINC000012846515 384337691 /nfs/dbraw/zinc/33/76/91/384337691.db2.gz QJBRARJWCSNUJQ-UHFFFAOYSA-N 0 0 239.187 2.278 50 30 BEEARN Cc1ccc(S(=O)(=O)/N=C/c2ccco2)cc1 ZINC000013111226 384348038 /nfs/dbraw/zinc/34/80/38/384348038.db2.gz RMCOBAQWBKLPTB-UKTHLTGXSA-N 0 0 249.291 2.396 50 30 BEEARN CCc1ccc(OCC(=O)Nc2nc[nH]n2)cc1 ZINC000013543676 384365980 /nfs/dbraw/zinc/36/59/80/384365980.db2.gz CBURGJOQDWHGSX-UHFFFAOYSA-N 0 0 246.270 2.034 50 30 BEEARN COC[C@@H]([NH2+]Cc1ccc(F)c(C#N)c1)C1CC1 ZINC000097110068 384373113 /nfs/dbraw/zinc/37/31/13/384373113.db2.gz VRJHRZCLWCKFQC-CQSZACIVSA-N 0 0 248.301 2.212 50 30 BEEARN CCN(C[C@@H](C)C#N)C(=O)c1ccc(F)cc1 ZINC000038105457 384403105 /nfs/dbraw/zinc/40/31/05/384403105.db2.gz WSMYQBRIKDKYKU-JTQLQIEISA-N 0 0 234.274 2.447 50 30 BEEARN CC(C)(C)c1cc(-c2c[nH]cn2)c(C#N)c(N)n1 ZINC000071714859 384407708 /nfs/dbraw/zinc/40/77/08/384407708.db2.gz SPJUYKBVVRAOKK-UHFFFAOYSA-N 0 0 241.298 2.223 50 30 BEEARN FC(F)(F)[C@@]1(Br)OC1(F)F ZINC000016082668 384449813 /nfs/dbraw/zinc/44/98/13/384449813.db2.gz HWOIHZPYLYTJGZ-PVQJCKRUSA-N 0 0 226.926 2.263 50 30 BEEARN CC(NC1CC1)=C1C(=O)c2ccccc2C1=O ZINC000100398467 384433861 /nfs/dbraw/zinc/43/38/61/384433861.db2.gz JMRDDVZMFXXRGV-UHFFFAOYSA-N 0 0 227.263 2.092 50 30 BEEARN CC1=CCC[C@H](C)[C@@H]1CN1CCOC[C@H]1C#N ZINC000249097752 384473769 /nfs/dbraw/zinc/47/37/69/384473769.db2.gz OTLGOIKCYUUODY-BFHYXJOUSA-N 0 0 234.343 2.203 50 30 BEEARN C/C=C/C=C\C(=O)NCc1ccc(C#N)cc1 ZINC000098005599 384496586 /nfs/dbraw/zinc/49/65/86/384496586.db2.gz UIMPKTOXSUNQGP-IAROGAJJSA-N 0 0 226.279 2.307 50 30 BEEARN COc1ccc([C@H](C#N)N2CCCC2)cc1 ZINC000019619951 384529207 /nfs/dbraw/zinc/52/92/07/384529207.db2.gz CSZHKEHWBYJMGQ-ZDUSSCGKSA-N 0 0 216.284 2.356 50 30 BEEARN C#C[C@H](OC(=O)c1sc(C)nc1C)C1CC1 ZINC000097032396 384530680 /nfs/dbraw/zinc/53/06/80/384530680.db2.gz PCLAEYIGTLBNBW-JTQLQIEISA-N 0 0 235.308 2.329 50 30 BEEARN C#CCn1c2cc(C)cc(C)c2sc1=N ZINC000100969225 384564925 /nfs/dbraw/zinc/56/49/25/384564925.db2.gz SZLHGJVOPOIEIB-UHFFFAOYSA-N 0 0 216.309 2.432 50 30 BEEARN CC(C)(C)OC(=O)N[C@H]1CC[C@@H](C=O)CC1 ZINC000100005533 384606720 /nfs/dbraw/zinc/60/67/20/384606720.db2.gz GPDBIGSFXXKWQR-MGCOHNPYSA-N 0 0 227.304 2.269 50 30 BEEARN C=CCOc1ccc(/C=N/O)cc1OC ZINC000016196218 384614508 /nfs/dbraw/zinc/61/45/08/384614508.db2.gz GMHRAURMIAZAOE-XYOKQWHBSA-N 0 0 207.229 2.068 50 30 BEEARN CC1(C)CC(=O)C(=CNc2ccncc2)C(=O)C1 ZINC000100446496 384641716 /nfs/dbraw/zinc/64/17/16/384641716.db2.gz ZBQISKYQFYVPCA-UHFFFAOYSA-N 0 0 244.294 2.336 50 30 BEEARN CC[C@H](NC(=O)CC#N)c1ccccc1 ZINC000051628679 384675380 /nfs/dbraw/zinc/67/53/80/384675380.db2.gz 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CCON=C1c2cccc(C)c2NC1=O ZINC000017696023 384949196 /nfs/dbraw/zinc/94/91/96/384949196.db2.gz UNDKNEMRERYGGS-UHFFFAOYSA-N 0 0 204.229 2.337 50 30 BEEARN CC(C)(C)OC(=O)N1CCC[C@H](C=O)CC1 ZINC000057354230 384943795 /nfs/dbraw/zinc/94/37/95/384943795.db2.gz PJGLIJYHRJWIKF-JTQLQIEISA-N 0 0 227.304 2.223 50 30 BEEARN CCN(CC#N)C(=O)/C=C/c1cccc(OC)c1 ZINC000058046145 384978077 /nfs/dbraw/zinc/97/80/77/384978077.db2.gz ANTTWFAOKJXUPJ-BQYQJAHWSA-N 0 0 244.294 2.080 50 30 BEEARN Cc1cc(C)cc(C(=O)N(CC#N)C2CC2)c1 ZINC000058282616 384991880 /nfs/dbraw/zinc/99/18/80/384991880.db2.gz BWFDIVUNKQBWRK-UHFFFAOYSA-N 0 0 228.295 2.432 50 30 BEEARN CC(C)(C)C[C@H](CO)Nc1ccc(C#N)nc1 ZINC000161457209 385075973 /nfs/dbraw/zinc/07/59/73/385075973.db2.gz GTLABENRXHUHCC-GFCCVEGCSA-N 0 0 233.315 2.162 50 30 BEEARN N#CCC(=O)c1ccc(N2CCCC2)cc1 ZINC000032911368 385189379 /nfs/dbraw/zinc/18/93/79/385189379.db2.gz MQEWNXVQQGJDKO-UHFFFAOYSA-N 0 0 214.268 2.383 50 30 BEEARN CCO/C=C/C(=O)C(Cl)(Cl)Cl ZINC000032301914 385145987 /nfs/dbraw/zinc/14/59/87/385145987.db2.gz VKNLVLNOHCTKII-ONEGZZNKSA-N 0 0 217.479 2.476 50 30 BEEARN C#C[C@@H](C)OC(=O)[C@H]1CSc2ccccc21 ZINC000096442461 385167407 /nfs/dbraw/zinc/16/74/07/385167407.db2.gz BXEFAJVZQIHMHQ-KOLCDFICSA-N 0 0 232.304 2.441 50 30 BEEARN C=C(Cl)C[N@H+]1CC[C@H](Cc2cnn(C)c2)C1 ZINC000096447070 385173455 /nfs/dbraw/zinc/17/34/55/385173455.db2.gz AFVUPVUAGYJLBA-LLVKDONJSA-N 0 0 239.750 2.037 50 30 BEEARN CS/C(=N\c1ccccc1)N1CCOCC1 ZINC000032628419 385175584 /nfs/dbraw/zinc/17/55/84/385175584.db2.gz NONWBUYFHIKLKD-SEYXRHQNSA-N 0 0 236.340 2.369 50 30 BEEARN CC(NCc1ccccc1)=C1C(=O)CCCC1=O ZINC000100639844 385221774 /nfs/dbraw/zinc/22/17/74/385221774.db2.gz UTTZOOBXQZOYOZ-UHFFFAOYSA-N 0 0 243.306 2.372 50 30 BEEARN C=CCOc1c(Cl)cc(C(N)=O)cc1OC ZINC000016527235 385253532 /nfs/dbraw/zinc/25/35/32/385253532.db2.gz FEPQKWBHMCDDSR-UHFFFAOYSA-N 0 0 241.674 2.012 50 30 BEEARN CCNC(=S)N1CCc2ccccc2C1 ZINC000013556267 385355980 /nfs/dbraw/zinc/35/59/80/385355980.db2.gz 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Cc1noc(NC(=O)c2ccc(C)cc2)c1C#N ZINC000001389808 386137922 /nfs/dbraw/zinc/13/79/22/386137922.db2.gz ICPBIMZROWKTTQ-UHFFFAOYSA-N 0 0 241.250 2.415 50 30 BEEARN N#CCSc1nnc(-c2ccccc2)o1 ZINC000003531836 386483460 /nfs/dbraw/zinc/48/34/60/386483460.db2.gz YTKQDBXNANPMCU-UHFFFAOYSA-N 0 0 217.253 2.352 50 30 BEEARN Cc1ccc(C)c([C@@H](C)NC(=O)CC#N)c1 ZINC000013522941 386576316 /nfs/dbraw/zinc/57/63/16/386576316.db2.gz AKANYZXWSQQZEB-LLVKDONJSA-N 0 0 216.284 2.394 50 30 BEEARN C#CCNC(=O)c1ccc2ccccc2c1 ZINC000010021312 533177274 /nfs/dbraw/zinc/17/72/74/533177274.db2.gz WXOZOQGHVAHSCJ-UHFFFAOYSA-N 0 0 209.248 2.203 50 30 BEEARN COc1ccc(C=NNC(C)(C)C)cc1O ZINC000263632000 386618444 /nfs/dbraw/zinc/61/84/44/386618444.db2.gz GTSVWFVOQWOROC-UHFFFAOYSA-N 0 0 222.288 2.123 50 30 BEEARN C=C1CC(C)(C(=O)NCc2nccs2)C1 ZINC000585122343 386676372 /nfs/dbraw/zinc/67/63/72/386676372.db2.gz XJABDEJXWVJYEB-UHFFFAOYSA-N 0 0 222.313 2.116 50 30 BEEARN C=CCc1c(C)nc(SCCC)[nH]c1=O ZINC000018202952 386762869 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388801569 /nfs/dbraw/zinc/80/15/69/388801569.db2.gz LXHMKGLBOBYGKB-LLVKDONJSA-N 0 0 207.229 2.437 50 30 BEEARN CCC[C@](C)(C#N)NC(=O)c1cccc(C#N)c1 ZINC000096009669 388803817 /nfs/dbraw/zinc/80/38/17/388803817.db2.gz YDKUSEXCIVJOLA-CQSZACIVSA-N 0 0 241.294 2.370 50 30 BEEARN Cn1cc(C(=O)/C=C\c2ccc(O)cc2)cn1 ZINC000096298766 388814317 /nfs/dbraw/zinc/81/43/17/388814317.db2.gz ORFJWIPOCBIURL-DAXSKMNVSA-N 0 0 228.251 2.022 50 30 BEEARN COc1cc(C#N)ccc1-n1cnc(C)c1 ZINC000096179496 388811188 /nfs/dbraw/zinc/81/11/88/388811188.db2.gz PHDBCCIZTKTFGY-UHFFFAOYSA-N 0 0 213.240 2.061 50 30 BEEARN CC[C@H](OC1CCCCC1)C(=O)N[C@H](C)C#N ZINC000095414936 388766670 /nfs/dbraw/zinc/76/66/70/388766670.db2.gz DDPMKYKSDSORQT-PWSUYJOCSA-N 0 0 238.331 2.143 50 30 BEEARN Cc1nc(Cl)cc(NC[C@@H](C)C#N)n1 ZINC000080757374 388779800 /nfs/dbraw/zinc/77/98/00/388779800.db2.gz WIGFVAFFBMNSDA-LURJTMIESA-N 0 0 210.668 2.010 50 30 BEEARN CNc1oc(-c2cccc(OC)c2)nc1C#N ZINC000096346075 388816683 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30 BEEARN N#Cc1ccccc1COC(=O)C1=CCCCO1 ZINC000084505927 490385220 /nfs/dbraw/zinc/38/52/20/490385220.db2.gz LEZOHCFSVNVUJR-UHFFFAOYSA-N 0 0 243.262 2.296 50 30 BEEARN C=CC(=O)NCCc1sc(N(C)C)nc1C ZINC000328597432 518654684 /nfs/dbraw/zinc/65/46/84/518654684.db2.gz HEHYSAKCKCAKMU-UHFFFAOYSA-N 0 0 239.344 2.203 50 30 BEEARN C=CC[C@@H](CC)NC(=O)NCC(C)(C)OC ZINC000252481432 519095288 /nfs/dbraw/zinc/09/52/88/519095288.db2.gz CLXKKQDAYGXNCK-SNVBAGLBSA-N 0 0 228.336 2.065 50 30 BEEARN C=CC[C@@H](CC)NC(=O)NCc1nccs1 ZINC000252491001 519095308 /nfs/dbraw/zinc/09/53/08/519095308.db2.gz LHYMZUWWYPIVFM-SECBINFHSA-N 0 0 239.344 2.297 50 30 BEEARN C=CC[C@@H](CO)Nc1cc(C)ccc1[N+](=O)[O-] ZINC000182666094 519106787 /nfs/dbraw/zinc/10/67/87/519106787.db2.gz BEHNQSRMZQMKTG-JTQLQIEISA-N 0 0 236.271 2.252 50 30 BEEARN C=CC[C@H](CC)NC(=O)N[C@@H]1CCSC1 ZINC000253427180 519111072 /nfs/dbraw/zinc/11/10/72/519111072.db2.gz WWJXEMDDZSVSFJ-VHSXEESVSA-N 0 0 228.361 2.146 50 30 BEEARN 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181107073 /nfs/dbraw/zinc/10/70/73/181107073.db2.gz NSFDMUPIHVCAMR-UHFFFAOYSA-N 0 0 242.200 2.127 50 30 BEEARN N#Cc1ccc(I)c(F)c1 ZINC000012957470 181114049 /nfs/dbraw/zinc/11/40/49/181114049.db2.gz NPKQMCCUPXZXFI-UHFFFAOYSA-N 0 0 247.010 2.302 50 30 BEEARN N#Cc1ccc(N2CCC[C@@H]2CO)cc1Cl ZINC000061847374 181115434 /nfs/dbraw/zinc/11/54/34/181115434.db2.gz HZQUWYOVQSRLFL-LLVKDONJSA-N 0 0 236.702 2.173 50 30 BEEARN N#Cc1ccc(NC(=O)CC[C@H]2CCCO2)cc1 ZINC000031873623 181118106 /nfs/dbraw/zinc/11/81/06/181118106.db2.gz ICSBMFOGTABBOM-CYBMUJFWSA-N 0 0 244.294 2.456 50 30 BEEARN N#Cc1ccc(NC(=O)NCC2CC2)cc1 ZINC000032779453 181118236 /nfs/dbraw/zinc/11/82/36/181118236.db2.gz HOEZQBAEUIQIKR-UHFFFAOYSA-N 0 0 215.256 2.090 50 30 BEEARN N#Cc1ccc(NC(=O)c2cccnc2)cc1 ZINC000014015472 181119135 /nfs/dbraw/zinc/11/91/35/181119135.db2.gz DOUSPYHNWACVRZ-UHFFFAOYSA-N 0 0 223.235 2.206 50 30 BEEARN N#Cc1ccc(NC(=O)c2ccsc2)nc1 ZINC000051953045 181119357 /nfs/dbraw/zinc/11/93/57/181119357.db2.gz QGOJICAZHZYVLF-UHFFFAOYSA-N 0 0 229.264 2.267 50 30 BEEARN N#Cc1ccc2[nH]c(-c3cccnc3)nc2c1 ZINC000084847197 181133357 /nfs/dbraw/zinc/13/33/57/181133357.db2.gz QKPXUMIVPSLKGY-UHFFFAOYSA-N 0 0 220.235 2.497 50 30 BEEARN N#Cc1cccc(-c2cccc(C=O)n2)c1 ZINC000001443087 181133834 /nfs/dbraw/zinc/13/38/34/181133834.db2.gz SBBBRGAVNLQEHG-UHFFFAOYSA-N 0 0 208.220 2.433 50 30 BEEARN N#Cc1cccc(-c2cccc3ccnn32)n1 ZINC000072158494 181133867 /nfs/dbraw/zinc/13/38/67/181133867.db2.gz AQWFHMQBMJNUEZ-UHFFFAOYSA-N 0 0 220.235 2.268 50 30 BEEARN N#Cc1cccc(C=C2SC(=S)NC2=O)c1 ZINC000014175607 181134745 /nfs/dbraw/zinc/13/47/45/181134745.db2.gz MSOXVQXPNXVRTC-UITAMQMPSA-N 0 0 246.316 2.047 50 30 BEEARN N#Cc1cccc(F)c1Br ZINC000003880148 181138990 /nfs/dbraw/zinc/13/89/90/181138990.db2.gz DBECKESJFGWYFN-UHFFFAOYSA-N 0 0 200.010 2.460 50 30 BEEARN N#Cc1cccc(I)c1F ZINC000095080195 181139362 /nfs/dbraw/zinc/13/93/62/181139362.db2.gz AFNXALOPDDVLMA-UHFFFAOYSA-N 0 0 247.010 2.302 50 30 BEEARN N#Cc1cccc(I)c1 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Cc1n[nH]cc1N=Cc1cccc([N+](=O)[O-])c1 ZINC000018189841 384977445 /nfs/dbraw/zinc/97/74/45/384977445.db2.gz NDBZXJSGOVGNNH-WUXMJOGZSA-N 0 0 230.227 2.377 50 30 BEEARN Cn1ncc2c1CC/C(=C\c1cccnc1)C2=O ZINC000058202665 384987959 /nfs/dbraw/zinc/98/79/59/384987959.db2.gz LYPPWUGZUIJBLJ-YRNVUSSQSA-N 0 0 239.278 2.028 50 30 BEEARN CC(C)/C=C1\CCCC\C1=N/NC(N)=S ZINC000005380218 385052998 /nfs/dbraw/zinc/05/29/98/385052998.db2.gz HCHGXAJSIXYCKG-IJQSQKGZSA-N 0 0 225.361 2.332 50 30 BEEARN CC[C@H](Cc1ccccc1)N(C)CC#N ZINC000096424579 385163370 /nfs/dbraw/zinc/16/33/70/385163370.db2.gz VBHVIUWJXSNLDX-CYBMUJFWSA-N 0 0 202.301 2.463 50 30 BEEARN C#C[C@@H](C)OC(=O)c1cccc(-n2cccn2)c1 ZINC000096442451 385168087 /nfs/dbraw/zinc/16/80/87/385168087.db2.gz IZHKEXSVJIOTKR-LLVKDONJSA-N 0 0 240.262 2.051 50 30 BEEARN C[C@H](C#N)Sc1nnc(-c2ccc[nH]2)o1 ZINC000018366097 385209204 /nfs/dbraw/zinc/20/92/04/385209204.db2.gz SDPZDHXYKUMJRT-ZCFIWIBFSA-N 0 0 220.257 2.069 50 30 BEEARN Cc1ccc([C@@H](C)NCC#N)cc1[N+](=O)[O-] 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/nfs/dbraw/zinc/15/42/80/386154280.db2.gz TVKHQKFOAMVIQV-UHFFFAOYSA-N 0 0 241.088 2.341 50 30 BEEARN C#CCSc1nnc(-c2ccc(O)cc2)o1 ZINC000013123305 386445869 /nfs/dbraw/zinc/44/58/69/386445869.db2.gz IKMRSFJGBAQXLP-UHFFFAOYSA-N 0 0 232.264 2.168 50 30 BEEARN C=CCNc1nnc(S[C@H](C)C#N)s1 ZINC000005784210 386550481 /nfs/dbraw/zinc/55/04/81/386550481.db2.gz YBQYNDTXPKWMEQ-ZCFIWIBFSA-N 0 0 226.330 2.140 50 30 BEEARN CC[C@@H](CC#N)NC(=O)c1coc(SC)c1 ZINC000585089314 386657150 /nfs/dbraw/zinc/65/71/50/386657150.db2.gz DLPXYMIRAYJLNE-VIFPVBQESA-N 0 0 238.312 2.424 50 30 BEEARN C=C(C)Cn1c2ccccc2nc1[C@H](C)NC=O ZINC000004809927 386785080 /nfs/dbraw/zinc/78/50/80/386785080.db2.gz BFQWOZJPMNPZFY-NSHDSACASA-N 0 0 243.310 2.419 50 30 BEEARN C=C(Br)CN1CCCSCC1 ZINC000089981597 387187957 /nfs/dbraw/zinc/18/79/57/387187957.db2.gz ZLTAPXJVKJYHGV-UHFFFAOYSA-N 0 0 236.178 2.334 50 30 BEEARN CC[C@H]1CN(C[C@@H](C#N)CCC#N)CCS1 ZINC000229837042 387199530 /nfs/dbraw/zinc/19/95/30/387199530.db2.gz ACMPWWIZUVBOCS-NEPJUHHUSA-N 0 0 237.372 2.257 50 30 BEEARN FC(F)(F)c1ccc(OC[C@H]2CO2)cc1 ZINC000026514546 387258955 /nfs/dbraw/zinc/25/89/55/387258955.db2.gz GYOFXQNABVOHIB-VIFPVBQESA-N 0 0 218.174 2.483 50 30 BEEARN C=CCCC(=O)NCc1nc2cc(F)ccc2[nH]1 ZINC000078963763 387326579 /nfs/dbraw/zinc/32/65/79/387326579.db2.gz GDCUXAQCQKQOHZ-UHFFFAOYSA-N 0 0 247.273 2.284 50 30 BEEARN O=CC[C@@H]1[C@@H]2C[C@@H]3[C@H]4[C@@H]5[C@H]([C@@H]42)[C@H]1C[C@@H]5[C@H]3CC=O ZINC000257358067 387337204 /nfs/dbraw/zinc/33/72/04/387337204.db2.gz RLDFTJFVTSJFSL-KNDOPXDZSA-N 0 0 244.334 2.175 50 30 BEEARN CCN(CC#N)C(=O)/C=C\c1cccc(OC)c1 ZINC000103638415 387452854 /nfs/dbraw/zinc/45/28/54/387452854.db2.gz ANTTWFAOKJXUPJ-FPLPWBNLSA-N 0 0 244.294 2.080 50 30 BEEARN C=CCCC(=O)N[C@@H](C)Cc1ccoc1 ZINC000084827619 387455191 /nfs/dbraw/zinc/45/51/91/387455191.db2.gz GMHBFDYOQFSZRV-JTQLQIEISA-N 0 0 207.273 2.293 50 30 BEEARN CCC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OC ZINC000100741337 387473040 /nfs/dbraw/zinc/47/30/40/387473040.db2.gz GJKGEHSROKDRLN-ONGXEEELSA-N 0 0 210.273 2.111 50 30 biogenic BEEARN CC(C)=NN=C1CCCc2[nH]c(=O)c(C#N)cc21 ZINC000253532060 387489398 /nfs/dbraw/zinc/48/93/98/387489398.db2.gz UWXKNCVDPXOXEH-UHFFFAOYSA-N 0 0 242.282 2.180 50 30 BEEARN C=C(C)CCOC(=O)c1c(C)nn(C)c1C ZINC000078949222 387739915 /nfs/dbraw/zinc/73/99/15/387739915.db2.gz ULTPLWUERKTCHM-UHFFFAOYSA-N 0 0 222.288 2.160 50 30 BEEARN Cc1nc(C(=O)N2CCC[C@H](C)C2)ccc1C#N ZINC000040505889 387869029 /nfs/dbraw/zinc/86/90/29/387869029.db2.gz IJERIXNBXGZUAG-JTQLQIEISA-N 0 0 243.310 2.134 50 30 BEEARN O=C(CCC1CCCCC1)Nc1nn[nH]n1 ZINC000006855137 388032527 /nfs/dbraw/zinc/03/25/27/388032527.db2.gz HNZYETOJLPAXAL-UHFFFAOYSA-N 0 0 223.280 2.148 50 30 BEEARN C=CCOc1ccccc1/C=C/[N+](=O)[O-] ZINC000002821585 388351226 /nfs/dbraw/zinc/35/12/26/388351226.db2.gz WTKZARGFWZNWIB-BQYQJAHWSA-N 0 0 205.213 2.499 50 30 BEEARN CCON=C(C)c1ccc2c(c1)CCC(=O)N2 ZINC000254745998 388356097 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2.315 50 30 BEEARN CC(C)c1ccc(C#N)c(-c2ccnn2C)n1 ZINC000426573305 206053120 /nfs/dbraw/zinc/05/31/20/206053120.db2.gz RTEOJQOHVPAQRU-UHFFFAOYSA-N 0 0 226.283 2.477 50 30 BEEARN O=[N+]([O-])c1ccccc1Cn1cccc1/C=N/O ZINC000100468445 182949027 /nfs/dbraw/zinc/94/90/27/182949027.db2.gz TWXDIFYLFUYLHL-MDWZMJQESA-N 0 0 245.238 2.253 50 30 BEEARN CCCNC(=O)CCc1ccc(C#N)cc1 ZINC000010747872 169218181 /nfs/dbraw/zinc/21/81/81/169218181.db2.gz NVIQTVLJQWINRU-UHFFFAOYSA-N 0 0 216.284 2.017 50 30 BEEARN c1ccc(-c2nnc(NC3=NCCC3)o2)cc1 ZINC000012531006 183383676 /nfs/dbraw/zinc/38/36/76/183383676.db2.gz WUYSOFHLTPJEGK-UHFFFAOYSA-N 0 0 228.255 2.150 50 30 BEEARN CCCSC(=N)NN=Cc1ccccc1O ZINC000008671155 169334946 /nfs/dbraw/zinc/33/49/46/169334946.db2.gz QJGMILPVXAJMAR-MDWZMJQESA-N 0 0 237.328 2.184 50 30 BEEARN CCC[C@@H](CC=O)NC(=O)OC(C)(C)C ZINC000059406113 169381866 /nfs/dbraw/zinc/38/18/66/169381866.db2.gz WTIHBBWWMJDNJD-VIFPVBQESA-N 0 0 215.293 2.269 50 30 BEEARN Cc1cc(C)c(/C=N/O)c(C)c1/C=N/O ZINC000000288825 383849538 /nfs/dbraw/zinc/84/95/38/383849538.db2.gz FYLWOGBAOLEELA-BYDSPXIWSA-N 0 0 206.245 2.228 50 30 BEEARN CC1(C)Cc2c(C#N)c(N)sc2CO1 ZINC000000173705 383864731 /nfs/dbraw/zinc/86/47/31/383864731.db2.gz VOXMJYYKAHZMMJ-UHFFFAOYSA-N 0 0 208.286 2.053 50 30 BEEARN CC1(C)C(C(=O)N[C@H]2CCC[C@H]2C#N)C1(C)C ZINC000091491847 383918250 /nfs/dbraw/zinc/91/82/50/383918250.db2.gz ZDDHPEKWWBKGFP-UWVGGRQHSA-N 0 0 234.343 2.477 50 30 BEEARN CSC(=Nc1ccccc1)[NH+]=CN(C)C ZINC000001395922 383895928 /nfs/dbraw/zinc/89/59/28/383895928.db2.gz LSIPRERFGOLUIE-UHFFFAOYSA-O 0 0 222.337 2.118 50 30 BEEARN O=C[C@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000002577450 383978464 /nfs/dbraw/zinc/97/84/64/383978464.db2.gz QKGTVOXHDCVOAW-ZDUSSCGKSA-N 0 0 247.294 2.234 50 30 BEEARN CO/N=C/c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000003087448 383995129 /nfs/dbraw/zinc/99/51/29/383995129.db2.gz NCONDIYNMPEBSZ-BJMVGYQFSA-N 0 0 214.608 2.229 50 30 BEEARN N#CCCn1nc(-c2ccccc2)cc1N ZINC000002141456 383952136 /nfs/dbraw/zinc/95/21/36/383952136.db2.gz LHHJBRDUHYAGAW-UHFFFAOYSA-N 0 0 212.256 2.046 50 30 BEEARN N#CCc1ccc(NC(=O)C(F)(F)F)cc1 ZINC000002550029 383973618 /nfs/dbraw/zinc/97/36/18/383973618.db2.gz KQWYIWWEYIFKNN-UHFFFAOYSA-N 0 0 228.173 2.253 50 30 BEEARN c1ccc2c(c1)CCC[C@H]2OC[C@@H]1CO1 ZINC000003389643 384008236 /nfs/dbraw/zinc/00/82/36/384008236.db2.gz CXCMOHXVOQEOBF-WCQYABFASA-N 0 0 204.269 2.479 50 30 BEEARN C[C@@]1(C(=O)Nc2cccc(C(F)(F)F)c2)CO1 ZINC000003913038 384033562 /nfs/dbraw/zinc/03/35/62/384033562.db2.gz KBAIZDIRTZZBAQ-JTQLQIEISA-N 0 0 245.200 2.433 50 30 BEEARN CC(C)(C)OC(=O)N1CCCC[C@H]1CC=O ZINC000038953259 384096161 /nfs/dbraw/zinc/09/61/61/384096161.db2.gz VPUHJQDNBOTMSI-JTQLQIEISA-N 0 0 227.304 2.365 50 30 BEEARN CO/N=C\c1cc([N+](=O)[O-])ccc1N1CCCC1 ZINC000005658030 384124814 /nfs/dbraw/zinc/12/48/14/384124814.db2.gz WJLRCPSXMPPQIV-LCYFTJDESA-N 0 0 249.270 2.175 50 30 BEEARN Cc1cc(C)c(NC(=O)CC#N)cc1C ZINC000000143697 384265447 /nfs/dbraw/zinc/26/54/47/384265447.db2.gz ODDQVQHAOCKNJE-UHFFFAOYSA-N 0 0 202.257 2.464 50 30 BEEARN CC#CC(=O)N[C@@H]1C[C@@]1(C)c1ccc(F)c(F)c1 ZINC000408515919 384269449 /nfs/dbraw/zinc/26/94/49/384269449.db2.gz PZHKYLUVGJRFMZ-OCCSQVGLSA-N 0 0 249.260 2.134 50 30 BEEARN C=CCS(=O)(=O)c1nc2ccccc2s1 ZINC000000081587 384272500 /nfs/dbraw/zinc/27/25/00/384272500.db2.gz LLETVIRFTRIQGN-UHFFFAOYSA-N 0 0 239.321 2.256 50 30 BEEARN C#Cc1cccnc1N1C[C@@H](C)O[C@H](C2CC2)C1 ZINC000408523485 384288982 /nfs/dbraw/zinc/28/89/82/384288982.db2.gz KKXMDFOITRDDSX-RISCZKNCSA-N 0 0 242.322 2.067 50 30 BEEARN CCN(C[C@H](C)C#N)C(=O)c1ccc(F)cc1 ZINC000038105458 384403630 /nfs/dbraw/zinc/40/36/30/384403630.db2.gz WSMYQBRIKDKYKU-SNVBAGLBSA-N 0 0 234.274 2.447 50 30 BEEARN CC(C)[C@H](C#N)NC(=O)c1sccc1F ZINC000309015158 384390103 /nfs/dbraw/zinc/39/01/03/384390103.db2.gz ZCFIZEMBBMONBM-QMMMGPOBSA-N 0 0 226.276 2.165 50 30 BEEARN FC(F)(F)[C@]1(Br)OC1(F)F ZINC000016082669 384451312 /nfs/dbraw/zinc/45/13/12/384451312.db2.gz HWOIHZPYLYTJGZ-SFOWXEAESA-N 0 0 226.926 2.263 50 30 BEEARN CSC(=N)C(C#N)=NNc1ccccc1 ZINC000016248598 384456447 /nfs/dbraw/zinc/45/64/47/384456447.db2.gz WCSNVAVWSORFFO-QYSDINMBSA-N 0 0 218.285 2.318 50 30 BEEARN CCCCCCCC[S@@](=O)CCCO ZINC000098008410 384502873 /nfs/dbraw/zinc/50/28/73/384502873.db2.gz MBWCEVJTUZHUBM-AWEZNQCLSA-N 0 0 220.378 2.478 50 30 BEEARN CC1(C)CC(=O)/C(=C/c2ccco2)CO1 ZINC000000209701 384524390 /nfs/dbraw/zinc/52/43/90/384524390.db2.gz KWAKYMRJOMVREK-RMKNXTFCSA-N 0 0 206.241 2.431 50 30 biogenic BEEARN O=CC(=CO)c1cccc(C(F)(F)F)c1 ZINC000100000542 384606944 /nfs/dbraw/zinc/60/69/44/384606944.db2.gz JBEJBNSLKDHEKG-UHFFFAOYSA-N 0 0 216.158 2.187 50 30 BEEARN CC(C)(C)OC(=O)N[C@H]1CC[C@H](C=O)CC1 ZINC000100007257 384608495 /nfs/dbraw/zinc/60/84/95/384608495.db2.gz GPDBIGSFXXKWQR-AOOOYVTPSA-N 0 0 227.304 2.269 50 30 BEEARN O=C(CN1CCCCCC1)Nc1nncs1 ZINC000020534741 384622170 /nfs/dbraw/zinc/62/21/70/384622170.db2.gz FRYDBYVMCYLSNM-UHFFFAOYSA-N 0 0 240.332 2.002 50 30 BEEARN CN(Cc1ccccc1Cl)C(=O)CC#N ZINC000042437609 384639954 /nfs/dbraw/zinc/63/99/54/384639954.db2.gz UNHLSZMIWFWZQF-UHFFFAOYSA-N 0 0 222.675 2.212 50 30 BEEARN CN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1 ZINC000100463612 384641710 /nfs/dbraw/zinc/64/17/10/384641710.db2.gz FDEWLYYIZFPGCV-UHFFFAOYSA-N 0 0 237.258 2.335 50 30 BEEARN O=C(C(=CO)c1ncc[nH]1)c1ccccc1 ZINC000100564187 384647518 /nfs/dbraw/zinc/64/75/18/384647518.db2.gz MCRUOLGRSWKOAC-NTMALXAHSA-N 0 0 214.224 2.192 50 30 BEEARN CC(C)CS[C@H](C(N)=O)c1ccc(C#N)cc1 ZINC000079358846 384717964 /nfs/dbraw/zinc/71/79/64/384717964.db2.gz LCCROZPVBKHSLZ-LBPRGKRZSA-N 0 0 248.351 2.474 50 30 BEEARN COC(=O)/C(=C\c1ccc(Cl)cc1)C(C)=O ZINC000003077002 384719594 /nfs/dbraw/zinc/71/95/94/384719594.db2.gz XPJNCSKAEZENJX-XFFZJAGNSA-N 0 0 238.670 2.485 50 30 BEEARN CC(C)(C#N)CCCSc1c[nH]nn1 ZINC000084325895 384761091 /nfs/dbraw/zinc/76/10/91/384761091.db2.gz ITVYGUGIQDTXLO-UHFFFAOYSA-N 0 0 210.306 2.227 50 30 BEEARN C[C@H](NC[C@H](C#N)CCC#N)c1ccccn1 ZINC000023675589 384803693 /nfs/dbraw/zinc/80/36/93/384803693.db2.gz QJQHNLFTAFKISJ-RYUDHWBXSA-N 0 0 228.299 2.176 50 30 BEEARN N#Cc1ccc(/C=C\C(=O)N2CCCC2)cc1 ZINC000098053556 384974806 /nfs/dbraw/zinc/97/48/06/384974806.db2.gz UBMRRTCJEKHUPK-FPLPWBNLSA-N 0 0 226.279 2.194 50 30 BEEARN CCCCCC/C(C)=N/NC(N)=S ZINC000018191549 384982581 /nfs/dbraw/zinc/98/25/81/384982581.db2.gz XSFJEVPBJGCGHZ-DHZHZOJOSA-N 0 0 201.339 2.166 50 30 BEEARN CSc1ccc(Cl)c(C(=O)NCC#N)c1 ZINC000058197929 384989671 /nfs/dbraw/zinc/98/96/71/384989671.db2.gz QCTOBGNUZXOUMG-UHFFFAOYSA-N 0 0 240.715 2.315 50 30 BEEARN O=C(/C=C\NCc1ccccc1)C(F)(F)F ZINC000105867200 385056229 /nfs/dbraw/zinc/05/62/29/385056229.db2.gz ZVATZGWONTYIIZ-SREVYHEPSA-N 0 0 229.201 2.421 50 30 BEEARN COC(=O)c1cc(Br)ccc1C#N ZINC000085223500 385057575 /nfs/dbraw/zinc/05/75/75/385057575.db2.gz JYCDKDCBYOOZLW-UHFFFAOYSA-N 0 0 240.056 2.107 50 30 BEEARN COc1cc(Br)cc(F)c1C#N ZINC000085224554 385059407 /nfs/dbraw/zinc/05/94/07/385059407.db2.gz RCVMSHGRUGIUOD-UHFFFAOYSA-N 0 0 230.036 2.468 50 30 BEEARN CC(C)(C)OC(=O)N1CC[C@@H](CS)C1 ZINC000060080440 385064451 /nfs/dbraw/zinc/06/44/51/385064451.db2.gz DIWNPKSWGAEEQS-MRVPVSSYSA-N 0 0 217.334 2.173 50 30 BEEARN CC(=O)c1cc(C)c(C)cc1OCC#N ZINC000006456235 385115871 /nfs/dbraw/zinc/11/58/71/385115871.db2.gz WDSVXCZNJUVAFF-UHFFFAOYSA-N 0 0 203.241 2.408 50 30 BEEARN CN(C)c1cc(Br)ccc1C#N ZINC000085477083 385196404 /nfs/dbraw/zinc/19/64/04/385196404.db2.gz PCXINOFREHRZRL-UHFFFAOYSA-N 0 0 225.089 2.387 50 30 BEEARN CN(CCCC#N)OCc1ccccc1 ZINC000096483840 385222460 /nfs/dbraw/zinc/22/24/60/385222460.db2.gz RAEZZUAHWQATCF-UHFFFAOYSA-N 0 0 204.273 2.354 50 30 BEEARN Cc1ccc([C@H](C)NCC#N)cc1[N+](=O)[O-] ZINC000096492386 385230042 /nfs/dbraw/zinc/23/00/42/385230042.db2.gz CXWVBJBODJHDGR-VIFPVBQESA-N 0 0 219.244 2.077 50 30 BEEARN C[C@H](NCC#N)C(C)(C)c1ccccc1 ZINC000096491385 385230287 /nfs/dbraw/zinc/23/02/87/385230287.db2.gz OETHATOFJATOCY-NSHDSACASA-N 0 0 202.301 2.466 50 30 BEEARN N#Cc1cnc(Oc2ccc(Cl)cc2)nc1N ZINC000001046883 385729083 /nfs/dbraw/zinc/72/90/83/385729083.db2.gz XYKFJYRVADPUDA-UHFFFAOYSA-N 0 0 246.657 2.376 50 30 BEEARN Cc1noc(C)c1CN(C)CCCC#N ZINC000051705770 385886029 /nfs/dbraw/zinc/88/60/29/385886029.db2.gz KWIVHCRGTRVYDC-UHFFFAOYSA-N 0 0 207.277 2.027 50 30 BEEARN Cc1ccc([C@H](C)NC(=O)CSCC#N)o1 ZINC000040519990 386216498 /nfs/dbraw/zinc/21/64/98/386216498.db2.gz FJDTXJACAQFGAB-VIFPVBQESA-N 0 0 238.312 2.022 50 30 BEEARN CC(C)=NOc1cc(ON=C(C)C)nc(C)n1 ZINC000001283064 386238700 /nfs/dbraw/zinc/23/87/00/386238700.db2.gz CIVQLNYDKQYAKQ-UHFFFAOYSA-N 0 0 236.275 2.334 50 30 BEEARN CC(C)(C#N)C(=O)Nc1ccc([N+](=O)[O-])cc1 ZINC000044351206 386575826 /nfs/dbraw/zinc/57/58/26/386575826.db2.gz LYTJPCZBESMGNO-UHFFFAOYSA-N 0 0 233.227 2.083 50 30 BEEARN C=CCOC(=O)c1ccccc1C(=O)OCC=C ZINC000001688261 386643954 /nfs/dbraw/zinc/64/39/54/386643954.db2.gz QUDWYFHPNIMBFC-UHFFFAOYSA-N 0 0 246.262 2.372 50 30 BEEARN CC[C@@H](CC#N)NC(=O)c1[nH]cnc1C(C)(C)C ZINC000585089521 386657773 /nfs/dbraw/zinc/65/77/73/386657773.db2.gz UIIBVCAEZBQDKD-VIFPVBQESA-N 0 0 248.330 2.129 50 30 BEEARN C=CCNc1nc(NC)nc(Cl)c1SC ZINC000004013211 386780725 /nfs/dbraw/zinc/78/07/25/386780725.db2.gz DUCDEGHOPRUXLL-UHFFFAOYSA-N 0 0 244.751 2.492 50 30 BEEARN C=CCOc1ccc(C(=O)N[C@@H](C)COC)cc1 ZINC000008496296 386946927 /nfs/dbraw/zinc/94/69/27/386946927.db2.gz IFDRNTCIEROKMK-NSHDSACASA-N 0 0 249.310 2.016 50 30 BEEARN Cc1nc(C(C)(C)NCC#N)sc1C ZINC000072865679 387125307 /nfs/dbraw/zinc/12/53/07/387125307.db2.gz VTFYXLGWYHVPHY-UHFFFAOYSA-N 0 0 209.318 2.108 50 30 BEEARN C=C1CCN(c2ncc(C)cc2[N+](=O)[O-])CC1 ZINC000266249771 387427057 /nfs/dbraw/zinc/42/70/57/387427057.db2.gz ZYJKFTHDQJYYSN-UHFFFAOYSA-N 0 0 233.271 2.455 50 30 BEEARN C=CCNc1oc(-c2cccnc2)nc1C#N ZINC000035672272 387439499 /nfs/dbraw/zinc/43/94/99/387439499.db2.gz GXPNSVWAFORIAU-UHFFFAOYSA-N 0 0 226.239 2.206 50 30 BEEARN CNc1oc(-c2ccccc2[N+](=O)[O-])nc1C#N 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BEEARN CC(=O)c1cnn(-c2ccc(C#N)cc2)c1C ZINC000000142046 187407092 /nfs/dbraw/zinc/40/70/92/187407092.db2.gz BHTAKJHFFQTXPZ-UHFFFAOYSA-N 0 0 225.251 2.255 50 30 BEEARN N#CCSc1nnc2c3ccccc3[nH]c2n1 ZINC000002549839 187410243 /nfs/dbraw/zinc/41/02/43/187410243.db2.gz KYTYZFXPOYQWQP-UHFFFAOYSA-N 0 0 241.279 2.122 50 30 BEEARN CC(N=Nc1ccccn1)c1ccccn1 ZINC000012410299 187414757 /nfs/dbraw/zinc/41/47/57/187414757.db2.gz JBCMRVYKGCNKAD-XNTDXEJSSA-N 0 0 212.256 2.313 50 30 BEEARN Cc1c(C#N)cnc(N(C)C)c1Br ZINC000616575974 349094782 /nfs/dbraw/zinc/09/47/82/349094782.db2.gz JHPMUYIIMXTNSE-UHFFFAOYSA-N 0 0 240.104 2.090 50 30 BEEARN Cc1csc(N=NCc2ccc(O)cc2O)n1 ZINC000004475427 179782784 /nfs/dbraw/zinc/78/27/84/179782784.db2.gz WRFXANZKKWVPFK-LFYBBSHMSA-N 0 0 249.295 2.309 50 30 BEEARN N#Cc1ncn(C/C=C\c2ccccc2)c1C#N ZINC000221738574 349285695 /nfs/dbraw/zinc/28/56/95/349285695.db2.gz UPTQPSKYLJVIPY-DAXSKMNVSA-N 0 0 234.262 2.340 50 30 BEEARN Cc1nc(Cl)c(C#N)c(C)c1[N+](=O)[O-] ZINC000000089330 179985965 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BEEARN CCOc1ccccc1[C@]1(C)O[C@H]1C#N ZINC000307339316 352059154 /nfs/dbraw/zinc/05/91/54/352059154.db2.gz WLPSXLJRKAAMMV-RYUDHWBXSA-N 0 0 203.241 2.223 50 30 BEEARN C=CCN1C(=O)OC2(CCCCC2)[C@]1(C)O ZINC000000052473 166351399 /nfs/dbraw/zinc/35/13/99/166351399.db2.gz VUAQCTSYBWSECD-NSHDSACASA-N 0 0 225.288 2.036 50 30 BEEARN C#CCSc1n[nH]c(-c2cccs2)n1 ZINC000002555934 187811009 /nfs/dbraw/zinc/81/10/09/187811009.db2.gz OXGZPMMGRDKIJY-UHFFFAOYSA-N 0 0 221.310 2.259 50 30 BEEARN CC(=O)/C=C/c1ccc(/C=C/C(C)=O)[nH]1 ZINC000002519628 187813821 /nfs/dbraw/zinc/81/38/21/187813821.db2.gz BBFMFYVOJZTDRA-GGWOSOGESA-N 0 0 203.241 2.219 50 30 BEEARN C=C(C)[C@@H]1CC[C@@]2(C)OC(=O)N(N(C)C)[C@]12C ZINC000004482344 187874191 /nfs/dbraw/zinc/87/41/91/187874191.db2.gz LGEHZYPILQDWCU-CYZMBNFOSA-N 0 0 238.331 2.419 50 30 BEEARN C=CCNC(=O)CCc1ccc(CC)cc1 ZINC000010366557 166365952 /nfs/dbraw/zinc/36/59/52/166365952.db2.gz AWKPDWUCKLBBGF-UHFFFAOYSA-N 0 0 217.312 2.484 50 30 BEEARN C[Si](C)(C)C#Cc1ccc(CO)cc1 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219.309 2.358 50 30 BEEARN Cc1ccc(C(=O)/C=C\c2cnn(C)c2)o1 ZINC000096298715 178369932 /nfs/dbraw/zinc/36/99/32/178369932.db2.gz NRELAQZMNMQCFJ-PLNGDYQASA-N 0 0 216.240 2.218 50 30 BEEARN C=CCNC(=O)N1Cc2cccc(F)c2C1 ZINC000335574164 136235370 /nfs/dbraw/zinc/23/53/70/136235370.db2.gz CDEHLEZLBQMLNG-UHFFFAOYSA-N 0 0 220.247 2.037 50 30 BEEARN Clc1ccc(/C=N/n2cnnc2)c(Cl)c1 ZINC000000061069 342672379 /nfs/dbraw/zinc/67/23/79/342672379.db2.gz SKYRYHLHZWZTFM-LNKIKWGQSA-N 0 0 241.081 2.467 50 30 BEEARN Clc1cccc(Cl)c1NC1=[NH+]CCN1 ZINC000000896484 342694411 /nfs/dbraw/zinc/69/44/11/342694411.db2.gz GJSURZIOUXUGAL-UHFFFAOYSA-N 0 0 230.098 2.174 50 30 aggregator,fda BEEARN CN(CCC#N)c1snc(Cl)c1C#N ZINC000004109938 342742577 /nfs/dbraw/zinc/74/25/77/342742577.db2.gz CZASOKUWUIOKLL-UHFFFAOYSA-N 0 0 226.692 2.018 50 30 BEEARN N#Cc1ncn(Cc2sccc2Cl)c1C#N ZINC000253393575 398279016 /nfs/dbraw/zinc/27/90/16/398279016.db2.gz PZFCGQPSHYAEHY-UHFFFAOYSA-N 0 0 248.698 2.390 50 30 BEEARN Cc1ccc(O)c(C(=O)C=C(N)C(F)(F)F)c1 ZINC000004566737 342749183 /nfs/dbraw/zinc/74/91/83/342749183.db2.gz CNUYGYLYNDDWCW-YHYXMXQVSA-N 0 0 245.200 2.288 50 30 BEEARN CCO[P@@](=O)(CC#N)c1ccccc1 ZINC000003099445 342730348 /nfs/dbraw/zinc/73/03/48/342730348.db2.gz FIUDVFGKPIDBAP-AWEZNQCLSA-N 0 0 209.185 2.150 50 30 BEEARN N#CCn1ncnc1-c1ccccc1Cl ZINC000071893997 342737831 /nfs/dbraw/zinc/73/78/31/342737831.db2.gz JXPNFNCPQPSSCL-UHFFFAOYSA-N 0 0 218.647 2.122 50 30 BEEARN COc1cc2c(cc1OC)OCC(C(C)=O)=C2 ZINC000039120881 538969044 /nfs/dbraw/zinc/96/90/44/538969044.db2.gz GPCOYZZHJGGGBZ-UHFFFAOYSA-N 0 0 234.251 2.069 50 30 BEEARN CC=CN=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-] ZINC000004976066 342755353 /nfs/dbraw/zinc/75/53/53/342755353.db2.gz JJPZHGIYUVFTGG-BJMVGYQFSA-N 0 0 236.187 2.087 50 30 BEEARN C#CCNC(=O)c1cc(Cl)cc(Cl)c1 ZINC000005409669 342763374 /nfs/dbraw/zinc/76/33/74/342763374.db2.gz XMAFOODNZPJGGR-UHFFFAOYSA-N 0 0 228.078 2.356 50 30 BEEARN O=C1CC(=O)CC(c2ccccc2O)C1 ZINC000008701315 342802748 /nfs/dbraw/zinc/80/27/48/342802748.db2.gz VWPFVUWYRJREIQ-MRVPVSSYSA-N 0 0 204.225 2.281 50 30 BEEARN CC(C)(C)C(=O)NCC#Cc1ccccc1 ZINC000042062107 361932322 /nfs/dbraw/zinc/93/23/22/361932322.db2.gz JEVMEAHMPWOXMI-UHFFFAOYSA-N 0 0 215.296 2.200 50 30 BEEARN COc1cc(C#N)c(-n2cccc2)cc1OC ZINC000004343090 342853101 /nfs/dbraw/zinc/85/31/01/342853101.db2.gz STLJEGKOMXIIMG-UHFFFAOYSA-N 0 0 228.251 2.366 50 30 BEEARN Cc1c(Cl)cccc1NC(=S)NN ZINC000013865600 342873134 /nfs/dbraw/zinc/87/31/34/342873134.db2.gz RJUKILVNVJJBJU-UHFFFAOYSA-N 0 0 215.709 2.220 50 30 BEEARN CC(C)CCSc1nccnc1C#N ZINC000096429805 398317927 /nfs/dbraw/zinc/31/79/27/398317927.db2.gz OIRMEHCFKPGCBL-UHFFFAOYSA-N 0 0 207.302 2.486 50 30 BEEARN O=C(Nc1nc[nH]n1)C1(c2ccccc2)CC1 ZINC000057989109 398320896 /nfs/dbraw/zinc/32/08/96/398320896.db2.gz VJADKASLVFLKNG-UHFFFAOYSA-N 0 0 228.255 2.125 50 30 BEEARN Cc1occc1C(=O)ONC(=N)c1ccccc1 ZINC000018172965 342933154 /nfs/dbraw/zinc/93/31/54/342933154.db2.gz 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CN(C)/C=C/C(=O)c1ccc(C(F)(F)F)cn1 ZINC000263639923 344508224 /nfs/dbraw/zinc/50/82/24/344508224.db2.gz OOHQOIZQGFKMRB-AATRIKPKSA-N 0 0 244.216 2.358 50 30 BEEARN CC(=O)/C(=C/N(C)C)c1cc(F)cc(F)c1 ZINC000072233375 344519327 /nfs/dbraw/zinc/51/93/27/344519327.db2.gz STPXIDMEDDXPCJ-GHXNOFRVSA-N 0 0 225.238 2.456 50 30 BEEARN O=C1C=CC(=O)C(c2ccc(Cl)cc2)=C1 ZINC000000351548 344720077 /nfs/dbraw/zinc/72/00/77/344720077.db2.gz ZYZNNQZZYJAPLH-UHFFFAOYSA-N 0 0 218.639 2.431 50 30 BEEARN CC[C@@H](O)C#C[C@]1(C)CCCC(C)(C)O1 ZINC000003881854 345455205 /nfs/dbraw/zinc/45/52/05/345455205.db2.gz UFKBZKNMUMXNIU-YPMHNXCESA-N 0 0 210.317 2.499 50 30 biogenic BEEARN CCC(Cl)=NOC(=O)Nc1cc(C)on1 ZINC000252595347 345542929 /nfs/dbraw/zinc/54/29/29/345542929.db2.gz BZUQYCMIDPTDIY-UHFFFAOYSA-N 0 0 231.639 2.494 50 30 BEEARN N#Cc1c(N)cc2c3c(cccc13)COC2 ZINC000148760734 346046309 /nfs/dbraw/zinc/04/63/09/346046309.db2.gz NSCVLYDMLQXWNH-UHFFFAOYSA-N 0 0 210.236 2.324 50 30 BEEARN CCCC(=O)NC(=S)Nc1ccccc1C#N 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CCCC1(CCC)O[C@]1(C)C(=O)OC ZINC000085658011 538544200 /nfs/dbraw/zinc/54/42/00/538544200.db2.gz INIPDWTUYOMLRP-SNVBAGLBSA-N 0 0 200.278 2.287 50 30 BEEARN COC(=O)[C@]1(C)O[C@@]1(C)c1cccc(F)c1 ZINC000085657838 538545343 /nfs/dbraw/zinc/54/53/43/538545343.db2.gz DXLGMAWJMMNPNL-RYUDHWBXSA-N 0 0 224.231 2.003 50 30 BEEARN Cc1ccc(NC(=O)NC[C@H](C)C#N)c(F)c1 ZINC000075109157 356841022 /nfs/dbraw/zinc/84/10/22/356841022.db2.gz VETDHRATOKITBR-SECBINFHSA-N 0 0 235.262 2.415 50 30 BEEARN CC1=C2CCC[C@@H]3COC(=O)[C@]23CCC1=O ZINC000075270582 356932462 /nfs/dbraw/zinc/93/24/62/356932462.db2.gz LAYZUBRXCUVPSM-RNCFNFMXSA-N 0 0 220.268 2.009 50 30 BEEARN CCOC[C@H](C)OC(=O)c1sccc1C#N ZINC000190758236 356951723 /nfs/dbraw/zinc/95/17/23/356951723.db2.gz ISAOCOXCMNZHHT-QMMMGPOBSA-N 0 0 239.296 2.202 50 30 BEEARN CC[C@]1(c2ccc(F)cc2)O[C@@H]1C(=O)OC ZINC000059442550 538868530 /nfs/dbraw/zinc/86/85/30/538868530.db2.gz YLJFJWKYWZFVDN-ZYHUDNBSSA-N 0 0 224.231 2.003 50 30 BEEARN CC(C)(C#N)C(=O)Nc1ncccc1Cl 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/nfs/dbraw/zinc/64/13/48/384641348.db2.gz MGKJHNHKOPLZPB-PKNBQFBNSA-N 0 0 223.232 2.016 50 30 BEEARN COc1sc(SC)cc1/C=N\O ZINC000004745317 384689793 /nfs/dbraw/zinc/68/97/93/384689793.db2.gz JLUPPNXAWYLIBY-YWEYNIOJSA-N 0 0 203.288 2.287 50 30 BEEARN CCNc1ncc(Br)cc1C#N ZINC000074370314 384690318 /nfs/dbraw/zinc/69/03/18/384690318.db2.gz LQYOFQWUPVEXOO-UHFFFAOYSA-N 0 0 226.077 2.148 50 30 BEEARN Cc1nn(C)cc1[C@@H](C#N)N1N=C(C)CC1(C)C ZINC000004751498 384698962 /nfs/dbraw/zinc/69/89/62/384698962.db2.gz NRQCERCKZPATAV-GFCCVEGCSA-N 0 0 245.330 2.153 50 30 BEEARN CN1c2ccccc2C(C)(C)C1=CN=O ZINC000016605565 384701299 /nfs/dbraw/zinc/70/12/99/384701299.db2.gz BQVKFYICIQFBGO-UHFFFAOYSA-O 0 0 203.265 2.153 50 30 BEEARN N#CCCN(CC1CC1)C[C@H]1CCCCO1 ZINC000078993155 384713427 /nfs/dbraw/zinc/71/34/27/384713427.db2.gz AVABJHOBGZAWJB-CYBMUJFWSA-N 0 0 222.332 2.181 50 30 BEEARN CCN(C[C@H](C)C#N)c1ncc(Cl)cn1 ZINC000095411576 384731365 /nfs/dbraw/zinc/73/13/65/384731365.db2.gz QJKLYMZPDFKTPT-MRVPVSSYSA-N 0 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C=CCCC(=O)NC[C@@H](OC)c1ccco1 ZINC000206856625 385179285 /nfs/dbraw/zinc/17/92/85/385179285.db2.gz VMRLZAWYJZVHPE-LLVKDONJSA-N 0 0 223.272 2.050 50 30 BEEARN CC(C)(C=O)CN1C[C@@H](c2ccccc2)CC1=O ZINC000003159804 385230299 /nfs/dbraw/zinc/23/02/99/385230299.db2.gz QMLLUZGYPFTVKJ-ZDUSSCGKSA-N 0 0 245.322 2.228 50 30 BEEARN N#CCCC[S@](=O)c1ccc(Cl)cn1 ZINC000123428598 385275594 /nfs/dbraw/zinc/27/55/94/385275594.db2.gz HMVNHMRBIMGLPK-CQSZACIVSA-N 0 0 228.704 2.146 50 30 BEEARN CCNC(=S)NN=Cc1ccc(F)cc1 ZINC000013684802 385417825 /nfs/dbraw/zinc/41/78/25/385417825.db2.gz KUDXTOFHRPICRO-NTUHNPAUSA-N 0 0 225.292 2.055 50 30 BEEARN Cc1cc(C)c2ccc(/C=N/O)nc2c1O ZINC000100081558 385562997 /nfs/dbraw/zinc/56/29/97/385562997.db2.gz AYGNPZLVDLAIJB-AWNIVKPZSA-N 0 0 216.240 2.365 50 30 biogenic BEEARN CCCCNC(=S)NN=C1C[C@H]2CC=C[C@H]12 ZINC000254600722 385693942 /nfs/dbraw/zinc/69/39/42/385693942.db2.gz INZBVFLZWMOTMK-ZJUUUORDSA-N 0 0 237.372 2.203 50 30 BEEARN C[C@@H]1C[N@H+](Cc2cccc(C#N)c2)[C@H]1C ZINC000292940290 385731121 /nfs/dbraw/zinc/73/11/21/385731121.db2.gz HSBIDQSXWNRDAQ-MNOVXSKESA-N 0 0 200.285 2.398 50 30 BEEARN Cn1cccc1/C=C1\Oc2cc(O)ccc2C1=O ZINC000216627375 385870284 /nfs/dbraw/zinc/87/02/84/385870284.db2.gz UMAHAGNYNSJQKN-QPEQYQDCSA-N 0 0 241.246 2.347 50 30 biogenic BEEARN CC(=O)Nc1cc(C#N)ccc1OC(C)C ZINC000048944841 386022536 /nfs/dbraw/zinc/02/25/36/386022536.db2.gz XAFMQKCQJLAKQG-UHFFFAOYSA-N 0 0 218.256 2.304 50 30 BEEARN CSC1=C2c3ccccc3C(=O)N2CCC1=O ZINC000001410109 386327539 /nfs/dbraw/zinc/32/75/39/386327539.db2.gz DACCWKVNVWJQCQ-UHFFFAOYSA-N 0 0 245.303 2.147 50 30 BEEARN C=CCOc1ccc(C(=O)OCC)cc1 ZINC000001868519 386653608 /nfs/dbraw/zinc/65/36/08/386653608.db2.gz HRYWHQPVJCXFQR-UHFFFAOYSA-N 0 0 206.241 2.428 50 30 BEEARN C=CCOc1ccc(/C=C/[N+](=O)[O-])cc1 ZINC000002154950 386661165 /nfs/dbraw/zinc/66/11/65/386661165.db2.gz KUXFIAUFKSDYBY-BQYQJAHWSA-N 0 0 205.213 2.499 50 30 BEEARN C=CCOC(=O)Nc1ccccc1OC ZINC000002165861 386662726 /nfs/dbraw/zinc/66/27/26/386662726.db2.gz DIJRTLCUEBOLMO-UHFFFAOYSA-N 0 0 207.229 2.430 50 30 BEEARN C=C(C)COc1ccc(N2C(=O)CCC2=O)cc1 ZINC000585123158 386677102 /nfs/dbraw/zinc/67/71/02/386677102.db2.gz YFJCRDRSJGTCHS-UHFFFAOYSA-N 0 0 245.278 2.295 50 30 BEEARN C=C(C)C[C@H](C)C(=O)NCc1cncc(OC)c1 ZINC000585128061 386681502 /nfs/dbraw/zinc/68/15/02/386681502.db2.gz QSERPDKKFZSHPN-NSHDSACASA-N 0 0 248.326 2.309 50 30 BEEARN C#C[C@]1(O)C[C@H](C)S[C@H]2CCCC[C@H]21 ZINC000004746862 386784614 /nfs/dbraw/zinc/78/46/14/386784614.db2.gz HMMPBKORGPXTEU-USZNOCQGSA-N 0 0 210.342 2.435 50 30 BEEARN C=CCOc1ccc(C(=O)NC2CC2)cc1 ZINC000008495346 386946164 /nfs/dbraw/zinc/94/61/64/386946164.db2.gz HKBRAOBJHMMXSH-UHFFFAOYSA-N 0 0 217.268 2.144 50 30 BEEARN CCOC(=O)[C@H]1O[C@]1(c1ccccc1)C1CC1 ZINC000043762841 387274038 /nfs/dbraw/zinc/27/40/38/387274038.db2.gz MDROTUXAOVDZJT-TZMCWYRMSA-N 0 0 232.279 2.254 50 30 BEEARN C#CCN(CC1CC1)C(=O)c1ccc(Cl)nc1 ZINC000089261593 387284022 /nfs/dbraw/zinc/28/40/22/387284022.db2.gz RKPGBCPVOHTFRZ-UHFFFAOYSA-N 0 0 248.713 2.220 50 30 BEEARN CC(Nc1ccccc1)=C1C(=O)COC1=O ZINC000102314574 387305517 /nfs/dbraw/zinc/30/55/17/387305517.db2.gz HTVHSYGEKVVAOF-MDWZMJQESA-N 0 0 217.224 2.148 50 30 BEEARN C=CCNCc1nc(-c2ccc(C)cc2)no1 ZINC000004487192 387450174 /nfs/dbraw/zinc/45/01/74/387450174.db2.gz IVKAKEXDHHYOMQ-UHFFFAOYSA-N 0 0 229.283 2.321 50 30 BEEARN CC(=O)O[C@@H]1CCCC2=CC(=O)CC[C@@]21C ZINC000001766521 387547333 /nfs/dbraw/zinc/54/73/33/387547333.db2.gz IZUFGEIDJGKEJU-OLZOCXBDSA-N 0 0 222.284 2.398 50 30 BEEARN C[C@@H]1[C@@H](NC(=O)CC#N)C[C@@H]1c1ccccc1 ZINC000368921072 387793246 /nfs/dbraw/zinc/79/32/46/387793246.db2.gz MXDDQSZWBBVOHP-DRZSPHRISA-N 0 0 228.295 2.208 50 30 BEEARN Cc1cc(C(=O)OCc2ccccc2C#N)on1 ZINC000007007504 387887628 /nfs/dbraw/zinc/88/76/28/387887628.db2.gz RRTICOPCBCRXEY-UHFFFAOYSA-N 0 0 242.234 2.212 50 30 BEEARN Cc1cc(C)c(C)c(OCCC(=O)NCC#N)c1 ZINC000069895330 177851684 /nfs/dbraw/zinc/85/16/84/177851684.db2.gz WYOXOVSYCQNUTE-UHFFFAOYSA-N 0 0 246.310 2.021 50 30 BEEARN N#CCN1CCO[C@H](c2ccccc2Cl)C1 ZINC000065588316 388098826 /nfs/dbraw/zinc/09/88/26/388098826.db2.gz XLTUEHAUJXHQKU-LBPRGKRZSA-N 0 0 236.702 2.237 50 30 BEEARN CSC(=NC#N)Nc1cccc(C)c1 ZINC000013142990 256517814 /nfs/dbraw/zinc/51/78/14/256517814.db2.gz XUODJDOHCUSZJY-UHFFFAOYSA-N 0 0 205.286 2.416 50 30 BEEARN C#CCOc1ccc(CNc2ccn(C)n2)cc1 ZINC000089756691 388367318 /nfs/dbraw/zinc/36/73/18/388367318.db2.gz JYOAXLNPZUECAV-UHFFFAOYSA-N 0 0 241.294 2.044 50 30 BEEARN C=C(C)CNC(=O)NCc1ccccc1OCC ZINC000162990735 388368287 /nfs/dbraw/zinc/36/82/87/388368287.db2.gz ZBZINHZIONIUGH-UHFFFAOYSA-N 0 0 248.326 2.461 50 30 BEEARN Cc1ccn(Cc2cccc(C#N)c2)c(=O)c1 ZINC000057869689 388369696 /nfs/dbraw/zinc/36/96/96/388369696.db2.gz NBFPIVZGDXYQRV-UHFFFAOYSA-N 0 0 224.263 2.077 50 30 BEEARN N#CCNC(=O)c1c[nH]cc1-c1ccc(F)cc1 ZINC000076041416 388369840 /nfs/dbraw/zinc/36/98/40/388369840.db2.gz HDGXJPDUEXJBSH-UHFFFAOYSA-N 0 0 243.241 2.074 50 30 BEEARN CC[C@H](C[C@@H](C)CO)Nc1ncccc1C#N ZINC000076084069 388373111 /nfs/dbraw/zinc/37/31/11/388373111.db2.gz FKMUWFGIDPHVLB-ZYHUDNBSSA-N 0 0 233.315 2.162 50 30 BEEARN C=C(C)COCCNC(=O)N[C@H]1CCC[C@@H]1C ZINC000089927564 388373923 /nfs/dbraw/zinc/37/39/23/388373923.db2.gz DEMWGMUTZXEBAK-RYUDHWBXSA-N 0 0 240.347 2.067 50 30 BEEARN N#CCSc1n[nH]c(-c2ccccc2F)n1 ZINC000008515841 388405532 /nfs/dbraw/zinc/40/55/32/388405532.db2.gz DCKHLIKHEMKSIN-UHFFFAOYSA-N 0 0 234.259 2.226 50 30 BEEARN Cc1n[nH]c(C)c1/N=C/c1ccccc1O ZINC000059490114 388397242 /nfs/dbraw/zinc/39/72/42/388397242.db2.gz IYJZEUZZPWYOPJ-NTUHNPAUSA-N 0 0 215.256 2.483 50 30 BEEARN C=C(C)CNc1cc(-n2nnnc2C)ccc1F ZINC000066470654 388401331 /nfs/dbraw/zinc/40/13/31/388401331.db2.gz JTZKJARQZWHHHG-UHFFFAOYSA-N 0 0 247.277 2.098 50 30 BEEARN CCCCc1[nH]c(=O)c(C#N)c2c1CCC2 ZINC000017137824 388401437 /nfs/dbraw/zinc/40/14/37/388401437.db2.gz DGOYWBYOQKJDCF-UHFFFAOYSA-N 0 0 216.284 2.078 50 30 biogenic BEEARN Cc1nc(C(=O)N2CCC(C)CC2)ccc1C#N ZINC000040073476 388412105 /nfs/dbraw/zinc/41/21/05/388412105.db2.gz VXDATCDIVHEDEL-UHFFFAOYSA-N 0 0 243.310 2.134 50 30 BEEARN C#C[C@@H](CCC)NC(=O)c1ccccc1OC ZINC000233292854 388596025 /nfs/dbraw/zinc/59/60/25/388596025.db2.gz ZIGLCDIMXNDNEL-NSHDSACASA-N 0 0 231.295 2.227 50 30 BEEARN CC(=NN1CCOCC1)c1ccc2c(c1)CCC2 ZINC000254347005 388675100 /nfs/dbraw/zinc/67/51/00/388675100.db2.gz DIJVDERQQMMJRW-UHFFFAOYSA-N 0 0 244.338 2.232 50 30 BEEARN Cc1c(-c2cnn(C)c2)cc(C#N)n1C(F)F ZINC000426618601 388711388 /nfs/dbraw/zinc/71/13/88/388711388.db2.gz YTTBAHZXEOHDFQ-UHFFFAOYSA-N 0 0 236.225 2.464 50 30 BEEARN COc1cc(F)c([C@@H](C)NCC#N)cc1OC ZINC000095985154 388800304 /nfs/dbraw/zinc/80/03/04/388800304.db2.gz VHWGMMVGQJRCSZ-MRVPVSSYSA-N 0 0 238.262 2.017 50 30 BEEARN COc1cc(Br)cc(C#N)c1 ZINC000021304570 388805343 /nfs/dbraw/zinc/80/53/43/388805343.db2.gz NNWRYZGZCCTKQW-UHFFFAOYSA-N 0 0 212.046 2.329 50 30 BEEARN C#Cc1cccc(N[C@H](C)C(=O)NCC(C)C)c1 ZINC000020369417 388764073 /nfs/dbraw/zinc/76/40/73/388764073.db2.gz ACIPRDBDUJKBAF-GFCCVEGCSA-N 0 0 244.338 2.241 50 30 BEEARN C=C(C)COC(=O)c1ccc2c(c1)COCO2 ZINC000095411667 388768129 /nfs/dbraw/zinc/76/81/29/388768129.db2.gz DGHHAASYJOJURP-UHFFFAOYSA-N 0 0 234.251 2.286 50 30 BEEARN N#CCc1ccccc1CC(=O)OC1CCC1 ZINC000095468019 388774240 /nfs/dbraw/zinc/77/42/40/388774240.db2.gz GIXLXQIXDITFMR-UHFFFAOYSA-N 0 0 229.279 2.391 50 30 BEEARN N#Cc1ncnc2ccc(Br)cc12 ZINC000095670857 388781179 /nfs/dbraw/zinc/78/11/79/388781179.db2.gz GQIADAYLCADVIT-UHFFFAOYSA-N 0 0 234.056 2.264 50 30 BEEARN Cc1ccc(CCn2cnc(C#N)c2C#N)cc1 ZINC000097050373 388831896 /nfs/dbraw/zinc/83/18/96/388831896.db2.gz QQQIGIRPBVDZLA-UHFFFAOYSA-N 0 0 236.278 2.178 50 30 BEEARN Cc1coc(Sc2ccc(C#N)cn2)n1 ZINC000225633344 388838938 /nfs/dbraw/zinc/83/89/38/388838938.db2.gz AGBNUNGKWWUKGT-UHFFFAOYSA-N 0 0 217.253 2.401 50 30 BEEARN N#Cc1c(Cl)cccc1N1CCOCC1 ZINC000000139159 132312768 /nfs/dbraw/zinc/31/27/68/132312768.db2.gz UAQGIIVRECJHSJ-UHFFFAOYSA-N 0 0 222.675 2.048 50 30 BEEARN C[C@H]1C[C@H](C)CN(c2ccc(C#N)cn2)C1 ZINC000019436438 132249753 /nfs/dbraw/zinc/24/97/53/132249753.db2.gz KVHDSAGEOQSTDD-QWRGUYRKSA-N 0 0 215.300 2.436 50 30 BEEARN CC1=C(C)CN(c2ccc(C#N)cn2)CC1 ZINC000280664649 132306988 /nfs/dbraw/zinc/30/69/88/132306988.db2.gz BJWXGMAUTHPFOE-UHFFFAOYSA-N 0 0 213.284 2.500 50 30 BEEARN C[C@@H]1CCCCN1c1ccccc1/C(N)=N/O ZINC000020075717 132329353 /nfs/dbraw/zinc/32/93/53/132329353.db2.gz ZMRUAZCHUPKHMP-SNVBAGLBSA-N 0 0 233.315 2.160 50 30 BEEARN CC[C@H]1Oc2c(Cl)cccc2N(O)C1=O ZINC000033494418 132336104 /nfs/dbraw/zinc/33/61/04/132336104.db2.gz RNCNJTOEZJHMGO-MRVPVSSYSA-N 0 0 227.647 2.233 50 30 BEEARN N#Cc1cc(C=O)ccc1N1CCCCC1 ZINC000063110842 132389465 /nfs/dbraw/zinc/38/94/65/132389465.db2.gz HJWIHIPVFJVJBS-UHFFFAOYSA-N 0 0 214.268 2.361 50 30 BEEARN N#CCc1nc(C(F)(F)F)ccc1F ZINC000238626879 135077478 /nfs/dbraw/zinc/07/74/78/135077478.db2.gz SMGNWNJJOLQRJY-UHFFFAOYSA-N 0 0 204.126 2.306 50 30 BEEARN C=C(C)CN(CC)C(=O)Cc1cccc(O)c1 ZINC000042417959 135221644 /nfs/dbraw/zinc/22/16/44/135221644.db2.gz UBMLQTLRAJXWIA-UHFFFAOYSA-N 0 0 233.311 2.359 50 30 BEEARN CN[C@H](C#N)c1cc(Br)ccc1F ZINC000034939453 398017586 /nfs/dbraw/zinc/01/75/86/398017586.db2.gz SPYNNNSYDFODHN-SECBINFHSA-N 0 0 243.079 2.372 50 30 BEEARN CO/N=C\c1cc(Br)ccc1O ZINC000025724898 397984292 /nfs/dbraw/zinc/98/42/92/397984292.db2.gz BXFUDGHSGNZJGH-YHYXMXQVSA-N 0 0 230.061 2.135 50 30 BEEARN CC(C)[C@@](C)(C#N)NC(=O)Cc1cccs1 ZINC000058169335 398070872 /nfs/dbraw/zinc/07/08/72/398070872.db2.gz JZVGXVLAKUOURA-GFCCVEGCSA-N 0 0 236.340 2.345 50 30 BEEARN C[C@@H](C#N)OC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000221957645 398121750 /nfs/dbraw/zinc/12/17/50/398121750.db2.gz SAOSSFHUPOLPHM-WDDYJBPVSA-N 0 0 244.294 2.221 50 30 BEEARN C#CC(C)(C)OC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002156401 166113050 /nfs/dbraw/zinc/11/30/50/166113050.db2.gz RUJMFXQCSVIWGW-UHFFFAOYSA-N 0 0 233.223 2.163 50 30 BEEARN C#CC(C)(C)OC(=O)c1ccc(OC)cc1 ZINC000000096414 166113409 /nfs/dbraw/zinc/11/34/09/166113409.db2.gz WRGOVRZCLGHFFF-UHFFFAOYSA-N 0 0 218.252 2.264 50 30 in-vivo BEEARN C#CCCCCC(=O)N(C)c1ncccc1F ZINC000121495434 166121559 /nfs/dbraw/zinc/12/15/59/166121559.db2.gz OLYAFGQSORTMSD-UHFFFAOYSA-N 0 0 234.274 2.377 50 30 BEEARN N#Cc1c[nH]c2cc(=O)ccc-2c1Cl ZINC000016697526 409660623 /nfs/dbraw/zinc/66/06/23/409660623.db2.gz ATENTCYDIFPJRQ-UHFFFAOYSA-N 0 0 204.616 2.465 50 30 BEEARN CN(CC#N)C(=O)[C@@H]1C[C@@H]1c1ccccc1Cl ZINC000069893934 410013065 /nfs/dbraw/zinc/01/30/65/410013065.db2.gz AYQUFJSSKXDHKU-GHMZBOCLSA-N 0 0 248.713 2.425 50 30 BEEARN C#CCNC(=O)N[C@@H](CC)c1ccc(C)cc1 ZINC000032843816 166179522 /nfs/dbraw/zinc/17/95/22/166179522.db2.gz BBGDCYJXNGUDPR-ZDUSSCGKSA-N 0 0 230.311 2.379 50 30 BEEARN C#CCNC(=O)N[C@@H](CCC)c1ccccc1 ZINC000040068761 166179716 /nfs/dbraw/zinc/17/97/16/166179716.db2.gz RBVXVFACMLVYFI-ZDUSSCGKSA-N 0 0 230.311 2.460 50 30 BEEARN C#CCNC(=O)c1ccc(-c2ccccc2F)o1 ZINC000071794893 166186529 /nfs/dbraw/zinc/18/65/29/166186529.db2.gz HIMPJDVJYDWUEN-UHFFFAOYSA-N 0 0 243.237 2.449 50 30 BEEARN C#CCNc1cccc(CN(CC)C(C)=O)c1 ZINC000085272146 166193958 /nfs/dbraw/zinc/19/39/58/166193958.db2.gz OQZIDHMPPLBQCY-UHFFFAOYSA-N 0 0 230.311 2.100 50 30 BEEARN C#CCOC(=O)Oc1nc2ccccc2s1 ZINC000005494276 166194762 /nfs/dbraw/zinc/19/47/62/166194762.db2.gz PCXRVKLEHVFKFM-UHFFFAOYSA-N 0 0 233.248 2.445 50 30 BEEARN C#CCOC(=O)CCn1ccc2ccccc21 ZINC000073508411 166194915 /nfs/dbraw/zinc/19/49/15/166194915.db2.gz SVYVELDIPUAYOQ-UHFFFAOYSA-N 0 0 227.263 2.208 50 30 BEEARN C#CC[C@H](C)OC(=O)c1sccc1OC ZINC000096459824 166206426 /nfs/dbraw/zinc/20/64/26/166206426.db2.gz TYSUCBRYINCLTB-QMMMGPOBSA-N 0 0 224.281 2.325 50 30 BEEARN C#CC[C@H](C)OC(=O)c1ccc(C(C)=O)cc1 ZINC000097084285 166206480 /nfs/dbraw/zinc/20/64/80/166206480.db2.gz GBUYKZTWPPXQGW-JTQLQIEISA-N 0 0 230.263 2.458 50 30 BEEARN C#C[C@@H](OC(=O)c1ccc2c(c1)CCO2)C1CC1 ZINC000089261392 166214117 /nfs/dbraw/zinc/21/41/17/166214117.db2.gz 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C=CCC[C@@H]1CC(=O)N1C(=O)OC(C)(C)C ZINC000072481915 166296932 /nfs/dbraw/zinc/29/69/32/166296932.db2.gz CJYHNFUBVXDEOT-SECBINFHSA-N 0 0 225.288 2.489 50 30 BEEARN C=CCN(CC=C)C(=O)c1cccnc1OCC ZINC000096319291 166332835 /nfs/dbraw/zinc/33/28/35/166332835.db2.gz ZHNYEUVDDKZYTR-UHFFFAOYSA-N 0 0 246.310 2.295 50 30 BEEARN C=CCNC(=S)NCc1ccccc1 ZINC000001793880 166349272 /nfs/dbraw/zinc/34/92/72/166349272.db2.gz IXQQHCOKZBBPQH-UHFFFAOYSA-N 0 0 206.314 2.248 50 30 BEEARN C=CCN1c2cc(N)ccc2OCC(C)(C)C1=O ZINC000034936224 166350390 /nfs/dbraw/zinc/35/03/90/166350390.db2.gz XOOKJZGSTNTZFK-UHFFFAOYSA-N 0 0 246.310 2.206 50 30 BEEARN C=CCNC(=O)/C=C\c1ccc(OCC)cc1 ZINC000005958900 166362094 /nfs/dbraw/zinc/36/20/94/166362094.db2.gz PYIDZQAPEYNDFM-YFHOEESVSA-N 0 0 231.295 2.401 50 30 BEEARN C=CCNC(=O)C(F)(F)Oc1ccc(F)cc1 ZINC000003117020 166362528 /nfs/dbraw/zinc/36/25/28/166362528.db2.gz NGOBKHDGEXFVBP-UHFFFAOYSA-N 0 0 245.200 2.100 50 30 BEEARN C=CCNC(=O)COc1ccc(Cl)c(C)c1 ZINC000001808069 166372037 /nfs/dbraw/zinc/37/20/37/166372037.db2.gz GEJJVPWKVNDMHF-UHFFFAOYSA-N 0 0 239.702 2.329 50 30 BEEARN C=CCNC(=O)CSc1ccc(C)cc1 ZINC000004983133 166372164 /nfs/dbraw/zinc/37/21/64/166372164.db2.gz XTLSVRDYYMNBOU-UHFFFAOYSA-N 0 0 221.325 2.389 50 30 BEEARN C=CCNC(=O)Nc1ccc(C)c([N+](=O)[O-])c1 ZINC000002172203 166379946 /nfs/dbraw/zinc/37/99/46/166379946.db2.gz RMUZAQMJHQTTCK-UHFFFAOYSA-N 0 0 235.243 2.211 50 30 BEEARN C=CCNC(=O)[C@H](C)Oc1ccc(Cl)cc1 ZINC000012380653 166389259 /nfs/dbraw/zinc/38/92/59/166389259.db2.gz HSLMBUYICRITCV-VIFPVBQESA-N 0 0 239.702 2.410 50 30 BEEARN C=CCNC(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000005283083 166390335 /nfs/dbraw/zinc/39/03/35/166390335.db2.gz YLBBQIPMAOIHFO-RYUDHWBXSA-N 0 0 201.269 2.092 50 30 BEEARN C=CCNC(=O)c1ccc(OCC)c(OCC)c1 ZINC000002845392 166393070 /nfs/dbraw/zinc/39/30/70/166393070.db2.gz VXUDVTKHWUTFSB-UHFFFAOYSA-N 0 0 249.310 2.400 50 30 BEEARN C=CCNC(=O)c1ccc(OCC)c(C)c1 ZINC000013582206 166393819 /nfs/dbraw/zinc/39/38/19/166393819.db2.gz 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Cc1cccc(NC(=O)[C@@H](C#N)C(=O)C2CC2)c1 ZINC000103503989 410900386 /nfs/dbraw/zinc/90/03/86/410900386.db2.gz JNGCNWDQJNEXAY-LBPRGKRZSA-N 0 0 242.278 2.052 50 30 BEEARN CC(C)[C@@H](C)NC(=O)COc1ccccc1C#N ZINC000003602013 167372323 /nfs/dbraw/zinc/37/23/23/167372323.db2.gz MNZJEKHBOVCUKD-LLVKDONJSA-N 0 0 246.310 2.098 50 30 BEEARN Cn1nccc1/C=C\C(=O)c1cccs1 ZINC000045110461 411144259 /nfs/dbraw/zinc/14/42/59/411144259.db2.gz RQBSYIFLWPYTBV-PLNGDYQASA-N 0 0 218.281 2.378 50 30 BEEARN C=C(C)COC(=O)c1c(C)nsc1NC ZINC000045660700 411147923 /nfs/dbraw/zinc/14/79/23/411147923.db2.gz VNYBQXUSFMDLIW-UHFFFAOYSA-N 0 0 226.301 2.226 50 30 BEEARN Cn1cc(/C=C/C(=O)c2cccc(C#N)c2)cn1 ZINC000048264067 411182579 /nfs/dbraw/zinc/18/25/79/411182579.db2.gz AAWLACVTUQBAHW-AATRIKPKSA-N 0 0 237.262 2.188 50 30 BEEARN C=CCn1c(N)c2ccccc2nc1=S ZINC000004051557 411189035 /nfs/dbraw/zinc/18/90/35/411189035.db2.gz WAYPABIBBRAZAD-UHFFFAOYSA-N 0 0 217.297 2.364 50 30 BEEARN Cc1nc(C(=O)NCCC(C)C)ccc1C#N ZINC000031873426 411189403 /nfs/dbraw/zinc/18/94/03/411189403.db2.gz QNXBZWARFLVVDH-UHFFFAOYSA-N 0 0 231.299 2.038 50 30 BEEARN N#Cc1ccc(C(=O)OCc2nccs2)cc1 ZINC000049015017 411222260 /nfs/dbraw/zinc/22/22/60/411222260.db2.gz GSMRNORTVIQMAC-UHFFFAOYSA-N 0 0 244.275 2.372 50 30 BEEARN CC1(C)CC(=O)C=C(N[C@@H]2CCC[C@H](O)C2)C1 ZINC000005285218 167883342 /nfs/dbraw/zinc/88/33/42/167883342.db2.gz RHFDFFOLOOSRIS-PWSUYJOCSA-N 0 0 237.343 2.153 50 30 BEEARN CC1=CC(=O)C2=C(C)CC[C@H]3[C@@H](OC(=O)[C@H]3C)[C@@H]12 ZINC000000487569 168090627 /nfs/dbraw/zinc/09/06/27/168090627.db2.gz BJPSSVHNEGMBDQ-GIFSMMMISA-N 0 0 246.306 2.420 50 30 BEEARN CC1=C[C@H](C)[C@@H](/C=N/NC(N)=S)[C@H](C)C1 ZINC000107855575 168130472 /nfs/dbraw/zinc/13/04/72/168130472.db2.gz SBOMWPMDKGHMIW-LBODXPGRSA-N 0 0 225.361 2.044 50 30 BEEARN CCC(=O)[C@H](C)Sc1cc(C#N)ccn1 ZINC000095953012 168253920 /nfs/dbraw/zinc/25/39/20/168253920.db2.gz OULDYUAWIYEJJR-QMMMGPOBSA-N 0 0 220.297 2.413 50 30 BEEARN CCC(=O)c1ccc(OC[C@H]2CO2)c(OC)c1 ZINC000000216935 168257342 /nfs/dbraw/zinc/25/73/42/168257342.db2.gz UGRZTJWVNBAQQO-SNVBAGLBSA-N 0 0 236.267 2.066 50 30 BEEARN CCC(C)(C)NC(=O)CNc1ccc(C#N)cc1 ZINC000025600404 168289523 /nfs/dbraw/zinc/28/95/23/168289523.db2.gz INAMYIPJKFRYEN-UHFFFAOYSA-N 0 0 245.326 2.275 50 30 BEEARN CCOC(=CC(=O)C(F)(F)F)OCC ZINC000071789024 170180120 /nfs/dbraw/zinc/18/01/20/170180120.db2.gz JWDYGCDCWBPJCV-UHFFFAOYSA-N 0 0 212.167 2.032 50 30 BEEARN CCOC(=O)C(Cl)N=Nc1ccccc1F ZINC000095696957 170182737 /nfs/dbraw/zinc/18/27/37/170182737.db2.gz CJTBOQSRJXKXAA-NTEUORMPSA-N 0 0 244.653 2.353 50 30 BEEARN CCOC(=O)C1=C(C)NC2=C(C(=O)CCC2)[C@H]1C ZINC000025627291 170191196 /nfs/dbraw/zinc/19/11/96/170191196.db2.gz AZDZMWJRBQABPZ-QMMMGPOBSA-N 0 0 249.310 2.070 50 30 BEEARN CCOC(=O)[C@@H](C#N)c1cc(F)cc(F)c1 ZINC000036449217 170244355 /nfs/dbraw/zinc/24/43/55/170244355.db2.gz HMCJFZKHAIRFAM-JTQLQIEISA-N 0 0 225.194 2.135 50 30 BEEARN CCOC(=O)[C@@H]1C(C)=CC(=O)C[C@H]1CC ZINC000004023378 170257243 /nfs/dbraw/zinc/25/72/43/170257243.db2.gz RWKYZCXJMNVELJ-MWLCHTKSSA-N 0 0 210.273 2.111 50 30 biogenic BEEARN CCOC(=O)[C@@H]1c2ccccc2C=C[C@@H]1C#N ZINC000000333783 170260501 /nfs/dbraw/zinc/26/05/01/170260501.db2.gz LXHFUJZYPRCIOK-YPMHNXCESA-N 0 0 227.263 2.500 50 30 BEEARN CCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)cc1 ZINC000033839276 170260659 /nfs/dbraw/zinc/26/06/59/170260659.db2.gz RJQNJKOCFCXTHZ-AAEUAGOBSA-N 0 0 220.268 2.172 50 30 endogenous,in-man BEEARN CCOC(=O)c1[nH]c2c(c1C)/C(=N\O)CCC2 ZINC000013301834 170286948 /nfs/dbraw/zinc/28/69/48/170286948.db2.gz DBAQVUNNUYCRKK-ZROIWOOFSA-N 0 0 236.271 2.014 50 30 BEEARN CCOC(=O)c1cc(C)c(C#N)c(=S)[nH]1 ZINC000000344300 170291336 /nfs/dbraw/zinc/29/13/36/170291336.db2.gz PBLPIUWVQNYMPI-UHFFFAOYSA-N 0 0 222.269 2.101 50 30 BEEARN CCOC(=O)c1cc(C)nc(Cl)c1C#N ZINC000000162938 170291570 /nfs/dbraw/zinc/29/15/70/170291570.db2.gz XUXBHWPRQGVLRY-UHFFFAOYSA-N 0 0 224.647 2.092 50 30 BEEARN CC[C@@H](C#N)NC(=O)c1ccc2cc[nH]c2c1 ZINC000069696984 170659617 /nfs/dbraw/zinc/65/96/17/170659617.db2.gz OMPLMZPLPDOAAK-NSHDSACASA-N 0 0 227.267 2.200 50 30 BEEARN CC[C@@H](C)[C@@H](C)Nc1nccnc1C#N ZINC000054377864 170775316 /nfs/dbraw/zinc/77/53/16/170775316.db2.gz PVFCYOXBPBSSBR-RKDXNWHRSA-N 0 0 204.277 2.195 50 30 BEEARN CC[C@@](C)(C#N)NC(=O)Cc1ccccc1C ZINC000040357654 171163750 /nfs/dbraw/zinc/16/37/50/171163750.db2.gz KVVSYHIGMNCKPE-AWEZNQCLSA-N 0 0 230.311 2.346 50 30 BEEARN CC[C@@](C)(NCC#N)c1nc(C)cs1 ZINC000072863503 171174770 /nfs/dbraw/zinc/17/47/70/171174770.db2.gz MFMIBRJOVYFRKB-SNVBAGLBSA-N 0 0 209.318 2.190 50 30 BEEARN CC[C@](C)(C#N)NC(=O)Cc1ccccc1C ZINC000040357656 171690404 /nfs/dbraw/zinc/69/04/04/171690404.db2.gz KVVSYHIGMNCKPE-CQSZACIVSA-N 0 0 230.311 2.346 50 30 BEEARN CN(C)/C=C1\CSc2sccc2C1=O ZINC000012368916 172350937 /nfs/dbraw/zinc/35/09/37/172350937.db2.gz GZQNVHUNQLRWGH-FNORWQNLSA-N 0 0 225.338 2.482 50 30 BEEARN CN(C)c1ccc([C@@H](C#N)c2ccccc2)nn1 ZINC000001401096 172558854 /nfs/dbraw/zinc/55/88/54/172558854.db2.gz GWTNXVVXWAWFKQ-LBPRGKRZSA-N 0 0 238.294 2.198 50 30 BEEARN CN1N=C(c2ccc(Cl)cc2)N(C)[C@@H]1S ZINC000043224405 173203798 /nfs/dbraw/zinc/20/37/98/173203798.db2.gz LDLMVNHMAUEKNR-JTQLQIEISA-N 0 0 241.747 2.092 50 30 BEEARN CON=C1c2cc(C)cc(C)c2NC1=O ZINC000014700964 173493222 /nfs/dbraw/zinc/49/32/22/173493222.db2.gz ZOOONSABWDWNMK-UHFFFAOYSA-N 0 0 204.229 2.256 50 30 BEEARN COC(=O)c1cc(C#N)ccc1Br ZINC000015022235 173849542 /nfs/dbraw/zinc/84/95/42/173849542.db2.gz SILKGSBMCDUFGF-UHFFFAOYSA-N 0 0 240.056 2.107 50 30 BEEARN CO[C@@H](C)c1noc(-c2cccc(C#N)c2)n1 ZINC000096461130 174721823 /nfs/dbraw/zinc/72/18/23/174721823.db2.gz QTTQZJREBIIQFD-QMMMGPOBSA-N 0 0 229.239 2.316 50 30 BEEARN COc1cc2c(cc1OC)[C@H](C)N(CC#N)CC2 ZINC000020111387 175025432 /nfs/dbraw/zinc/02/54/32/175025432.db2.gz ONTMVYMTDJPKMR-JTQLQIEISA-N 0 0 246.310 2.146 50 30 biogenic BEEARN COc1ccc(-c2cc(CC#N)no2)cc1OC ZINC000036657680 175031892 /nfs/dbraw/zinc/03/18/92/175031892.db2.gz WXJYRZMAXTZVJT-UHFFFAOYSA-N 0 0 244.250 2.425 50 30 BEEARN COc1ccc(-c2cncc(C#N)n2)cc1OC ZINC000000337895 175036504 /nfs/dbraw/zinc/03/65/04/175036504.db2.gz NOSFWVRBNCBKOC-UHFFFAOYSA-N 0 0 241.250 2.032 50 30 BEEARN COc1ccc(-n2cnc(Cl)c2C#N)cc1 ZINC000170624839 175045081 /nfs/dbraw/zinc/04/50/81/175045081.db2.gz DTMPEYIOOJRBHA-UHFFFAOYSA-N 0 0 233.658 2.406 50 30 BEEARN COc1ccc(/C=C/C(=O)[C@]2(C)O[C@H]2C)cc1 ZINC000000487586 175047592 /nfs/dbraw/zinc/04/75/92/175047592.db2.gz PMXWIBYDHUMXJN-OEEOCZABSA-N 0 0 232.279 2.455 50 30 biogenic BEEARN COc1ccc(Br)cc1C#N ZINC000002516786 175051116 /nfs/dbraw/zinc/05/11/16/175051116.db2.gz LOASAXVECBZCRJ-UHFFFAOYSA-N 0 0 212.046 2.329 50 30 BEEARN COc1ccc(CNC(C)=C2CCOC2=O)cc1 ZINC000004369434 175083831 /nfs/dbraw/zinc/08/38/31/175083831.db2.gz ISACPQUZOLETKU-LERPTODRSA-N 0 0 247.294 2.219 50 30 BEEARN COc1ccc(F)cc1[C@@H](C)NCC#N ZINC000096491015 175132766 /nfs/dbraw/zinc/13/27/66/175132766.db2.gz JCWCXMTWARVXNT-MRVPVSSYSA-N 0 0 208.236 2.008 50 30 BEEARN COc1ccc(Oc2nccnc2C#N)cc1 ZINC000000169688 175173806 /nfs/dbraw/zinc/17/38/06/175173806.db2.gz XLOKKTPCJPNDEN-UHFFFAOYSA-N 0 0 227.223 2.149 50 30 BEEARN COc1ccc([C@@H](C#N)C(=O)C2CC2)cc1 ZINC000036931021 175175632 /nfs/dbraw/zinc/17/56/32/175175632.db2.gz HIPZLQCHABRJDF-GFCCVEGCSA-N 0 0 215.252 2.281 50 30 BEEARN COc1ccc2c(c1OC)CCC[C@@H]1O[C@H]21 ZINC000003053558 175221924 /nfs/dbraw/zinc/22/19/24/175221924.db2.gz DOYQWYWQXJKBRW-WCQYABFASA-N 0 0 220.268 2.480 50 30 BEEARN COc1cccc([C@@H](C#N)N2CCCCC2)c1O ZINC000020294020 175286016 /nfs/dbraw/zinc/28/60/16/175286016.db2.gz QXMYSEITVKCXRB-GFCCVEGCSA-N 0 0 246.310 2.451 50 30 BEEARN COc1cccc2c1C(=O)C=C(C)C2=O ZINC000000385666 175301099 /nfs/dbraw/zinc/30/10/99/175301099.db2.gz ITNOIFSYUBMQKB-UHFFFAOYSA-N 0 0 202.209 2.021 50 30 BEEARN COc1ccccc1/C=C/C(=O)[C@@]1(C)O[C@@H]1C ZINC000005530724 175314172 /nfs/dbraw/zinc/31/41/72/175314172.db2.gz JSQBVXWGFJZDAY-ODEDPACMSA-N 0 0 232.279 2.455 50 30 biogenic BEEARN COc1ccccc1C[C@H](NCC#N)C(C)C ZINC000097110983 175333861 /nfs/dbraw/zinc/33/38/61/175333861.db2.gz ITJWFSOEBILMKJ-ZDUSSCGKSA-N 0 0 232.327 2.375 50 30 BEEARN C[C@@H](Oc1ccccc1)C(=O)/C=C\N(C)C ZINC000034805676 176005542 /nfs/dbraw/zinc/00/55/42/176005542.db2.gz LBVHCCRCTWKYHH-DWOQACPDSA-N 0 0 219.284 2.098 50 30 BEEARN C[C@@H](Nc1ccc(C#N)cn1)[C@H](C)n1cccn1 ZINC000069414964 176011539 /nfs/dbraw/zinc/01/15/39/176011539.db2.gz COPOARIVENJTDV-MNOVXSKESA-N 0 0 241.298 2.211 50 30 BEEARN C[C@@H]1CC2(CCC2)CN1C(=O)C(C)(C)C#N ZINC000225460282 176056711 /nfs/dbraw/zinc/05/67/11/176056711.db2.gz HLCXGLGGWOMFKW-SNVBAGLBSA-N 0 0 220.316 2.327 50 30 BEEARN C[C@@H]1CN(Cc2cc(C#N)ccc2F)C[C@@H](C)O1 ZINC000019509486 176301572 /nfs/dbraw/zinc/30/15/72/176301572.db2.gz OZBCDDASPPFWHK-GHMZBOCLSA-N 0 0 248.301 2.307 50 30 BEEARN C[C@@H]1C[C@@H](NC(=O)CC#N)CC(C)(C)C1 ZINC000004323529 176372405 /nfs/dbraw/zinc/37/24/05/176372405.db2.gz DOQDNMZNLGZKFI-NXEZZACHSA-N 0 0 208.305 2.231 50 30 BEEARN C[C@H](C#N)Sc1nncn1-c1ccccc1 ZINC000003452821 176555907 /nfs/dbraw/zinc/55/59/07/176555907.db2.gz XOSCRXYNIWDWJN-SECBINFHSA-N 0 0 230.296 2.271 50 30 BEEARN C[C@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@H]1C#N ZINC000000497106 177061026 /nfs/dbraw/zinc/06/10/26/177061026.db2.gz QFQJDPSEYXZOSD-SFYZADRCSA-N 0 0 248.351 2.336 50 30 BEEARN C[C@H]1C2=C(CC(C)(C)CC2=O)NC(=S)[C@@H]1C#N ZINC000000497104 177061069 /nfs/dbraw/zinc/06/10/69/177061069.db2.gz QFQJDPSEYXZOSD-HTQZYQBOSA-N 0 0 248.351 2.336 50 30 BEEARN C[C@H]1CN(C(=S)NC2CCCC2)C[C@H](C)O1 ZINC000013828392 177211009 /nfs/dbraw/zinc/21/10/09/177211009.db2.gz LMNVDVKUVUJRGO-UWVGGRQHSA-N 0 0 242.388 2.324 50 30 BEEARN C[C@H]1CN([C@@H](C#N)c2ccc(F)cc2)CCO1 ZINC000041097122 177273616 /nfs/dbraw/zinc/27/36/16/177273616.db2.gz SWVKWQQXMYMFBB-GWCFXTLKSA-N 0 0 234.274 2.111 50 30 BEEARN C[Si](C)(C)c1cc2ncc(/C=N/O)cc2o1 ZINC000169794234 177499860 /nfs/dbraw/zinc/49/98/60/177499860.db2.gz CQNPYIXCRNPAEL-NTUHNPAUSA-N 0 0 234.331 2.181 50 30 BEEARN COC(=O)c1c(Cl)ccc(C#N)c1F ZINC000307316868 487788694 /nfs/dbraw/zinc/78/86/94/487788694.db2.gz BIWJCKKZLNADGY-UHFFFAOYSA-N 0 0 213.595 2.137 50 30 BEEARN C[C@@H](Cc1ccccc1Cl)NC(=O)CC#N ZINC000097097064 487829159 /nfs/dbraw/zinc/82/91/59/487829159.db2.gz XZJKKOGEVNAGIS-VIFPVBQESA-N 0 0 236.702 2.301 50 30 BEEARN Cc1nc(NCC2(CO)CC2)c(C#N)c(C)c1C ZINC000534650047 323157287 /nfs/dbraw/zinc/15/72/87/323157287.db2.gz JPKAKSVMDATYPU-UHFFFAOYSA-N 0 0 245.326 2.063 50 30 BEEARN OCC#Cc1cc(Cl)ccc1Cl ZINC000022203447 323313010 /nfs/dbraw/zinc/31/30/10/323313010.db2.gz DMPJHNUAJOOEGA-UHFFFAOYSA-N 0 0 201.052 2.337 50 30 BEEARN C=CCN(C)C(=O)c1cc(F)ccc1F ZINC000161584625 323551546 /nfs/dbraw/zinc/55/15/46/323551546.db2.gz QLMRYZFJERCQOG-UHFFFAOYSA-N 0 0 211.211 2.223 50 30 BEEARN Cc1ccc([S@](=O)CCC(C)(C)C#N)nc1 ZINC000123425027 324414534 /nfs/dbraw/zinc/41/45/34/324414534.db2.gz YERPAJZNRMBMOJ-INIZCTEOSA-N 0 0 236.340 2.438 50 30 BEEARN CC#CCSCc1cccc(C(N)=O)c1 ZINC000166617546 326433655 /nfs/dbraw/zinc/43/36/55/326433655.db2.gz CISDBSSHDMVKTR-UHFFFAOYSA-N 0 0 219.309 2.042 50 30 BEEARN C=C(Cl)CN1CCC(O[C@H]2CCOC2)CC1 ZINC000084544138 488058296 /nfs/dbraw/zinc/05/82/96/488058296.db2.gz DEOMORHIRQQSGO-LBPRGKRZSA-N 0 0 245.750 2.009 50 30 BEEARN C[C@H](C#N)OC(=O)C[C@@H](C)c1ccncc1 ZINC000084636856 488074135 /nfs/dbraw/zinc/07/41/35/488074135.db2.gz NEQQXOGJQWPILH-NXEZZACHSA-N 0 0 218.256 2.030 50 30 BEEARN CO[C@H]1C[C@H]2CC[C@@H](C1)N2c1ncccc1C#N ZINC000670460093 487512516 /nfs/dbraw/zinc/51/25/16/487512516.db2.gz XQZQJTPQVWJTRH-ITGUQSILSA-N 0 0 243.310 2.099 50 30 BEEARN C=C(C)CNC(=O)N[C@H]1CC[C@H](SC)C1 ZINC000156860861 488177716 /nfs/dbraw/zinc/17/77/16/488177716.db2.gz UIDARUVXVUJGAI-UWVGGRQHSA-N 0 0 228.361 2.146 50 30 BEEARN N#Cc1ccnc(NCCc2nccs2)c1 ZINC000063134594 491101102 /nfs/dbraw/zinc/10/11/02/491101102.db2.gz RGNULCJNGUVENT-UHFFFAOYSA-N 0 0 230.296 2.064 50 30 BEEARN C(=Nn1nnc2ccccc21)c1ccccc1 ZINC000252617409 518381589 /nfs/dbraw/zinc/38/15/89/518381589.db2.gz KSFYLQMDWMTUSD-UHFFFAOYSA-N 0 0 222.251 2.314 50 30 BEEARN CC(C)OC1=C(c2ccccc2)C(=O)[C@@]1(C)O ZINC000252510867 519753070 /nfs/dbraw/zinc/75/30/70/519753070.db2.gz ZQECSUHHNNTYPF-CQSZACIVSA-N 0 0 232.279 2.156 50 30 BEEARN CC(C)c1cc(C(=O)OCC2(CC#N)CC2)n[nH]1 ZINC000096442768 519832825 /nfs/dbraw/zinc/83/28/25/519832825.db2.gz BTUSXMQCYNMBMF-UHFFFAOYSA-N 0 0 247.298 2.384 50 30 BEEARN CCc1coc(NC(=O)Cn2nc(C)cc2C)n1 ZINC000328589952 522093738 /nfs/dbraw/zinc/09/37/38/522093738.db2.gz XTASBPSUNOGWKM-UHFFFAOYSA-N 0 0 248.286 2.339 50 30 BEEARN COc1cc(C2(C#N)CCC2)c([N+](=O)[O-])cc1O ZINC000253496071 522302144 /nfs/dbraw/zinc/30/21/44/522302144.db2.gz BCLXURONCZIUIK-UHFFFAOYSA-N 0 0 248.238 2.254 50 30 BEEARN C[C@H]1CN([C@H](C#N)c2ccccc2F)CCO1 ZINC000238901396 524663291 /nfs/dbraw/zinc/66/32/91/524663291.db2.gz LYJRBWDFMGIOQE-GXFFZTMASA-N 0 0 234.274 2.111 50 30 BEEARN Cc1cc(Cl)cc(C(=O)N(CC#N)CC#N)c1 ZINC000151300682 524852591 /nfs/dbraw/zinc/85/25/91/524852591.db2.gz ZSVDIPLABXPJTE-UHFFFAOYSA-N 0 0 247.685 2.138 50 30 BEEARN Cc1ccc2cc(C(=O)N(C)CCC#N)[nH]c2c1 ZINC000058224322 526225505 /nfs/dbraw/zinc/22/55/05/526225505.db2.gz DMJMPARTTMRPPT-UHFFFAOYSA-N 0 0 241.294 2.462 50 30 BEEARN N#C[C@@]12CCC[C@H]1C[C@H]1CCCC[C@]1(C#N)N2N ZINC000239339045 526504951 /nfs/dbraw/zinc/50/49/51/526504951.db2.gz LPUCJFQBIRHODF-RQJABVFESA-N 0 0 244.342 2.081 50 30 BEEARN Cn1nccc1/C=C1/Cc2ccccc2C1=O ZINC000098054548 527591880 /nfs/dbraw/zinc/59/18/80/527591880.db2.gz ZQDOXPSDZDOCOM-LUAWRHEFSA-N 0 0 224.263 2.243 50 30 BEEARN ON=Cc1cccc(Br)c1 ZINC000252369922 527643859 /nfs/dbraw/zinc/64/38/59/527643859.db2.gz DBGBMIPNNIZQNN-UHFFFAOYSA-N 0 0 200.035 2.257 50 30 BEEARN CC(F)(F)c1ccc(C(=O)NCC#N)cc1 ZINC000293527439 535212022 /nfs/dbraw/zinc/21/20/22/535212022.db2.gz WQVARPULLQKRIH-UHFFFAOYSA-N 0 0 224.210 2.052 50 30 BEEARN COCc1cc(C)nc(N2CCCCC2)c1C#N ZINC000012410485 536704434 /nfs/dbraw/zinc/70/44/34/536704434.db2.gz KZOIEGZSQKTVBC-UHFFFAOYSA-N 0 0 245.326 2.398 50 30 BEEARN C#CCCCCNC(=O)Nc1ccncc1F ZINC000097135573 631298668 /nfs/dbraw/zinc/29/86/68/631298668.db2.gz JQLNXXWPCACKOZ-UHFFFAOYSA-N 0 0 235.262 2.146 50 30 BEEARN CC[C@@H](CC#N)NCc1cccnc1C ZINC000097140660 631301630 /nfs/dbraw/zinc/30/16/30/631301630.db2.gz TWMXJJRIVPAMHL-LBPRGKRZSA-N 0 0 203.289 2.172 50 30 BEEARN Cc1cc(C)nc(N=NCc2cccc(O)c2)n1 ZINC000254397124 635722442 /nfs/dbraw/zinc/72/24/42/635722442.db2.gz ROZRKKVIIRIVSA-UHFFFAOYSA-N 0 0 242.282 2.245 50 30 BEEARN Cc1ccc(C#CC#Cc2ccc(C)nc2)cn1 ZINC000003877651 633142733 /nfs/dbraw/zinc/14/27/33/633142733.db2.gz QDQYTJSEEWAVDH-UHFFFAOYSA-N 0 0 232.286 2.497 50 30 BEEARN C[C@](O)(C#CCO)c1ccc2ccccc2c1 ZINC000002496437 642399497 /nfs/dbraw/zinc/39/94/97/642399497.db2.gz YZABDDKNDUSWIQ-HNNXBMFYSA-N 0 0 226.275 2.043 50 30 BEEARN C(=NN1CCCCC1)c1ccc2c(c1)OCO2 ZINC000254832981 642743044 /nfs/dbraw/zinc/74/30/44/642743044.db2.gz ZLBMUMFDAHWGPV-UHFFFAOYSA-N 0 0 232.283 2.235 50 30 BEEARN CC(=O)OC1(C#CCl)CCCCC1 ZINC000001481003 642821828 /nfs/dbraw/zinc/82/18/28/642821828.db2.gz AGZLBKGYKSSZEZ-UHFFFAOYSA-N 0 0 200.665 2.452 50 30 BEEARN CC(C)(C)CNC=C1C(=O)CC(C)(C)CC1=O ZINC000100446486 643405227 /nfs/dbraw/zinc/40/52/27/643405227.db2.gz HBEDICWFTCAORV-UHFFFAOYSA-N 0 0 237.343 2.464 50 30 BEEARN C=C(C)CON=C(N)c1ccc(F)c(F)c1 ZINC000089508380 644555343 /nfs/dbraw/zinc/55/53/43/644555343.db2.gz XNOAKMQYLRBMFK-UHFFFAOYSA-N 0 0 226.226 2.178 50 30 BEEARN CC(=NO)c1ccc(-n2cccn2)cc1 ZINC000389292832 711498321 /nfs/dbraw/zinc/49/83/21/711498321.db2.gz ISBXZCCXVXTLMO-UHFFFAOYSA-N 0 0 201.229 2.071 50 30 BEEARN N#CCOc1ccc(C(F)(F)F)cn1 ZINC000011535916 1168959655 /nfs/dbraw/zinc/95/96/55/1168959655.db2.gz WBPSSPKKMLLIIU-UHFFFAOYSA-N 0 0 202.135 2.003 50 30 BEEARN Cc1cc(C#N)c(N[C@@H](C)C(C)(C)O)nc1C ZINC000826767278 968676681 /nfs/dbraw/zinc/67/66/81/968676681.db2.gz LLAWBNMJEMBIGG-JTQLQIEISA-N 0 0 233.315 2.141 50 30 BEEARN Cc1cc(C=C2C(=O)C=CC2=O)cc(C)c1O ZINC000035212842 177949393 /nfs/dbraw/zinc/94/93/93/177949393.db2.gz YHWRISYBKMXSGJ-UHFFFAOYSA-N 0 0 228.247 2.100 50 30 in-vitro BEEARN Cc1cc(COc2ccccc2C#N)no1 ZINC000020253739 178049215 /nfs/dbraw/zinc/04/92/15/178049215.db2.gz QAKLIFUWMUNJSQ-UHFFFAOYSA-N 0 0 214.224 2.434 50 30 BEEARN C[C@H](C#N)Sc1nc(C(C)(C)C)n[nH]1 ZINC000036398422 398193180 /nfs/dbraw/zinc/19/31/80/398193180.db2.gz MIHHXUKBAMGBPW-ZCFIWIBFSA-N 0 0 210.306 2.106 50 30 BEEARN CC(C)C(=O)[C@@H](C#N)c1ccccc1[N+](=O)[O-] ZINC000536954425 398198058 /nfs/dbraw/zinc/19/80/58/398198058.db2.gz UKTNMUVREWHSPE-JTQLQIEISA-N 0 0 232.239 2.427 50 30 BEEARN Cc1cc(NC=C2CCCCC2=O)no1 ZINC000100916648 178111360 /nfs/dbraw/zinc/11/13/60/178111360.db2.gz VEDBWNCWSRBVEM-VQHVLOKHSA-N 0 0 206.245 2.422 50 30 BEEARN Cc1cc(NC(=O)c2ccc(C#N)cc2)no1 ZINC000009741182 178149804 /nfs/dbraw/zinc/14/98/04/178149804.db2.gz PCQUKRHRZAPNLF-UHFFFAOYSA-N 0 0 227.223 2.107 50 30 BEEARN Cc1cc(Nc2nn(C)c(N)c2C#N)ccc1F ZINC000004110041 178192761 /nfs/dbraw/zinc/19/27/61/178192761.db2.gz HQUJUMKOAQQZMO-UHFFFAOYSA-N 0 0 245.261 2.065 50 30 BEEARN C#C[C@H](CCC)NC(=O)Cc1ccc(F)cc1 ZINC000233357577 259302360 /nfs/dbraw/zinc/30/23/60/259302360.db2.gz UWEUALOQEPTZJS-CYBMUJFWSA-N 0 0 233.286 2.286 50 30 BEEARN C#CCN1CCO[C@@H](c2ccccc2Cl)C1 ZINC000069520346 166172114 /nfs/dbraw/zinc/17/21/14/166172114.db2.gz GGVRKRGTGRGNHT-CYBMUJFWSA-N 0 0 235.714 2.347 50 30 BEEARN C/C(=C\C(=O)C(F)(F)F)NCc1ccccn1 ZINC000016045151 259307044 /nfs/dbraw/zinc/30/70/44/259307044.db2.gz CABRNCJWVUBOFH-SOFGYWHQSA-N 0 0 244.216 2.206 50 30 BEEARN COc1cc(CC/C(C)=N/O)ccc1O ZINC000000132946 342676481 /nfs/dbraw/zinc/67/64/81/342676481.db2.gz KQFAQLJBMSIBCJ-XYOKQWHBSA-N 0 0 209.245 2.184 50 30 BEEARN CCOc1ccc(/C=N/n2c(C)nnc2C)cc1 ZINC000000228405 342680661 /nfs/dbraw/zinc/68/06/61/342680661.db2.gz FJQDTQPQJYLNQI-NTEUORMPSA-N 0 0 244.298 2.176 50 30 BEEARN O=C1c2cccnc2C(=O)C(Cl)=C1Cl ZINC000000468456 342688224 /nfs/dbraw/zinc/68/82/24/342688224.db2.gz TUWOPVCIIBKUQS-UHFFFAOYSA-N 0 0 228.034 2.150 50 30 BEEARN COC(=O)[C@H](C#N)Cc1ccccc1Cl ZINC000000056765 342671891 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ZINC000335886662 181152767 /nfs/dbraw/zinc/15/27/67/181152767.db2.gz FDLYVQNVFMHPMT-VHSXEESVSA-N 0 0 205.236 2.256 50 30 BEEARN N#Cc1ccncc1N[C@H]1CC[C@@H](F)C1 ZINC000335887075 181160522 /nfs/dbraw/zinc/16/05/22/181160522.db2.gz XZAXRZRPXAZUBA-ZJUUUORDSA-N 0 0 205.236 2.256 50 30 BEEARN N#Cc1cnc(NCC2(C3CC3)CCC2)cn1 ZINC000128135536 181162589 /nfs/dbraw/zinc/16/25/89/181162589.db2.gz SBPZMCFCNXFAHZ-UHFFFAOYSA-N 0 0 228.299 2.340 50 30 BEEARN N#Cc1cnn2c1N[C@H](C1CC1)C[C@@H]2C(F)F ZINC000002784107 181165520 /nfs/dbraw/zinc/16/55/20/181165520.db2.gz BSMBRDPGPIBJAJ-DTWKUNHWSA-N 0 0 238.241 2.155 50 30 BEEARN N#Cc1coc2cc(Cl)ccc2c1=O ZINC000036150009 181165543 /nfs/dbraw/zinc/16/55/43/181165543.db2.gz YIVADQOZNAVNHS-UHFFFAOYSA-N 0 0 205.600 2.318 50 30 BEEARN N#Cc1nc([C@@H]2C[C@@H]2c2ccccc2)oc1NN ZINC000095532027 181169772 /nfs/dbraw/zinc/16/97/72/181169772.db2.gz MPERFEDBCKVKFR-NXEZZACHSA-N 0 0 240.266 2.103 50 30 BEEARN N#Cc1n[nH]c2cc(Br)ccc12 ZINC000014984924 181166515 /nfs/dbraw/zinc/16/65/15/181166515.db2.gz BNMHCHQOAQMIBU-UHFFFAOYSA-N 0 0 222.045 2.197 50 30 in-vitro BEEARN N#Cc1nc(Br)ccc1Cl ZINC000066323231 181167093 /nfs/dbraw/zinc/16/70/93/181167093.db2.gz RSZUOCXJOFDQCX-UHFFFAOYSA-N 0 0 217.453 2.369 50 30 BEEARN N#Cc1sc2nc3c(cc2c1N)C(=O)CCC3 ZINC000000535875 181178469 /nfs/dbraw/zinc/17/84/69/181178469.db2.gz XQZWTOJYBCLZLE-UHFFFAOYSA-N 0 0 243.291 2.269 50 30 BEEARN N/C(=N\O)c1ccc(-c2ccccc2)nc1Cl ZINC000040564738 181180771 /nfs/dbraw/zinc/18/07/71/181180771.db2.gz YOLJFPBYHNISSM-UHFFFAOYSA-N 0 0 247.685 2.497 50 30 BEEARN N/C(CSc1ccc2c(c1)CCCC2)=N\O ZINC000017185700 181183465 /nfs/dbraw/zinc/18/34/65/181183465.db2.gz KDMPGNUFUYIDEW-UHFFFAOYSA-N 0 0 236.340 2.404 50 30 BEEARN N/C(COc1c(Cl)cccc1Cl)=N/O ZINC000014807914 181183550 /nfs/dbraw/zinc/18/35/50/181183550.db2.gz OJHNTLBFFQWRKW-UHFFFAOYSA-N 0 0 235.070 2.119 50 30 BEEARN N/N=C1\CCCc2c3cc(F)ccc3[nH]c21 ZINC000000460083 181185624 /nfs/dbraw/zinc/18/56/24/181185624.db2.gz LIJLMOXSSFQPGU-LFIBNONCSA-N 0 0 217.247 2.306 50 30 BEEARN N/N=C1/c2ccccc2-c2nc3ccccc3nc21 ZINC000004567257 181185694 /nfs/dbraw/zinc/18/56/94/181185694.db2.gz DPVYRJQHDCJJGF-RGEXLXHISA-N 0 0 246.273 2.321 50 30 BEEARN CCNC(=S)N=NC(C)c1ccccc1O ZINC000006050177 355740071 /nfs/dbraw/zinc/74/00/71/355740071.db2.gz NNMBWANWUXJDMC-JYRVWZFOSA-N 0 0 237.328 2.012 50 30 BEEARN C#C[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000072208564 191840709 /nfs/dbraw/zinc/84/07/09/191840709.db2.gz OLYLUYXEZAJXAC-JTQLQIEISA-N 0 0 209.289 2.409 50 30 BEEARN C=C(C)C(=O)OCCOc1ccccc1 ZINC000002015838 355915776 /nfs/dbraw/zinc/91/57/76/355915776.db2.gz CEXQWAAGPPNOQF-UHFFFAOYSA-N 0 0 206.241 2.185 50 30 BEEARN CC(C)(O)C#C[C@@]1(C)CCCC(C)(C)O1 ZINC000000286605 355893613 /nfs/dbraw/zinc/89/36/13/355893613.db2.gz YPIOECZVNPAIKU-CYBMUJFWSA-N 0 0 210.317 2.499 50 30 biogenic BEEARN C=CCn1cnc2cc([N+](=O)[O-])ccc21 ZINC000000243077 355893881 /nfs/dbraw/zinc/89/38/81/355893881.db2.gz POKPVTRAAFOWQJ-UHFFFAOYSA-N 0 0 203.201 2.131 50 30 BEEARN Cc1nccn1Cc1cccc(F)c1C#N ZINC000336096064 134080289 /nfs/dbraw/zinc/08/02/89/134080289.db2.gz DOYCFEPBNVMCMU-UHFFFAOYSA-N 0 0 215.231 2.251 50 30 BEEARN CC(C)c1nc(C#N)c(N=NC[C@H]2CCOC2)o1 ZINC000252512450 363494365 /nfs/dbraw/zinc/49/43/65/363494365.db2.gz QRUNYKBFNFRTFO-SECBINFHSA-N 0 0 248.286 2.104 50 30 BEEARN N#Cc1nccn1Cc1ccc(F)cc1F ZINC000094939771 363534879 /nfs/dbraw/zinc/53/48/79/363534879.db2.gz XGWBZROGYTZASL-UHFFFAOYSA-N 0 0 219.194 2.081 50 30 BEEARN CCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1C ZINC000084324649 538530535 /nfs/dbraw/zinc/53/05/35/538530535.db2.gz BPEPZCSHFUUUDI-AAEUAGOBSA-N 0 0 220.268 2.172 50 30 BEEARN CCOC(=O)[C@@H]1O[C@@]1(C)c1cccc(F)c1 ZINC000084324676 538530636 /nfs/dbraw/zinc/53/06/36/538530636.db2.gz NACXBCPVLNARKS-JQWIXIFHSA-N 0 0 224.231 2.003 50 30 BEEARN CCOC(=O)[C@@H]1O[C@]1(C)c1ccc(F)cc1 ZINC000084324501 538530687 /nfs/dbraw/zinc/53/06/87/538530687.db2.gz ANXSZPSRSYZERM-CMPLNLGQSA-N 0 0 224.231 2.003 50 30 BEEARN COC(=O)[C@@H]1O[C@]12C[C@H](C)CC[C@H]2C(C)C ZINC000084324347 538530948 /nfs/dbraw/zinc/53/09/48/538530948.db2.gz RYYBZZQMUCEJDU-BLFANLJRSA-N 0 0 226.316 2.389 50 30 BEEARN CCCC1CCC2(CC1)O[C@@H]2C(=O)OC ZINC000084324079 538531207 /nfs/dbraw/zinc/53/12/07/538531207.db2.gz LGYYQBWKPRRDNV-SQLBVSGCSA-N 0 0 212.289 2.287 50 30 BEEARN COC(=O)[C@]1(C)O[C@]1(C)c1ccc(F)cc1 ZINC000085657822 538544274 /nfs/dbraw/zinc/54/42/74/538544274.db2.gz XMMKLBBMJNMFOG-NEPJUHHUSA-N 0 0 224.231 2.003 50 30 BEEARN COC(=O)[C@@]1(C)O[C@]1(C)c1ccccc1C ZINC000085657956 538545266 /nfs/dbraw/zinc/54/52/66/538545266.db2.gz URWWIZGZESGJFM-CHWSQXEVSA-N 0 0 220.268 2.172 50 30 BEEARN COC(=O)[C@@]1(C)O[C@@]1(C)c1ccc(F)cc1 ZINC000085657817 538545321 /nfs/dbraw/zinc/54/53/21/538545321.db2.gz XMMKLBBMJNMFOG-NWDGAFQWSA-N 0 0 224.231 2.003 50 30 BEEARN CCOC(=O)[C@@H]1O[C@]1(C)c1cccc(F)c1 ZINC000084324671 538530050 /nfs/dbraw/zinc/53/00/50/538530050.db2.gz NACXBCPVLNARKS-CMPLNLGQSA-N 0 0 224.231 2.003 50 30 BEEARN N#CC1CCN(C(=O)[C@@H]2C[C@H]2c2ccco2)CC1 ZINC000095957146 538609679 /nfs/dbraw/zinc/60/96/79/538609679.db2.gz KERNAWSWFRDKMD-VXGBXAGGSA-N 0 0 244.294 2.145 50 30 BEEARN CC(C)(C)NC(=O)c1cccc(C#N)c1 ZINC000019508266 356764744 /nfs/dbraw/zinc/76/47/44/356764744.db2.gz OCFUKDSLBRFLLF-UHFFFAOYSA-N 0 0 202.257 2.087 50 30 BEEARN CC(=O)c1c(C)nc(-c2ccc(C#N)cc2)n1O ZINC000016264924 356909272 /nfs/dbraw/zinc/90/92/72/356909272.db2.gz AVNQKWMHFKZIPN-UHFFFAOYSA-N 0 0 241.250 2.170 50 30 BEEARN CC1=C2CCC[C@@H]3COC(=O)[C@@]23CCC1=O ZINC000075270576 356932511 /nfs/dbraw/zinc/93/25/11/356932511.db2.gz LAYZUBRXCUVPSM-NOZJJQNGSA-N 0 0 220.268 2.009 50 30 BEEARN C=C(C)C[C@H](C)C(=O)Nc1nc(CC)no1 ZINC000295602711 357089258 /nfs/dbraw/zinc/08/92/58/357089258.db2.gz NBDANOGBCMQCAK-QMMMGPOBSA-N 0 0 223.276 2.173 50 30 BEEARN C[C@]12CCC3=CC(=O)CC[C@@H]3[C@H]1CC[C@@H]2O ZINC000000402212 357153267 /nfs/dbraw/zinc/15/32/67/357153267.db2.gz RHXBLHCLAZYVEJ-CRWXNKLISA-N 0 0 220.312 2.463 50 30 BEEARN C[C@@H](C#N)OC(=O)Cc1c[nH]c2ccccc12 ZINC000006384076 358005148 /nfs/dbraw/zinc/00/51/48/358005148.db2.gz VFRNDXMQULLQOJ-VIFPVBQESA-N 0 0 228.251 2.166 50 30 BEEARN C=CCCC(=O)Nc1ccc2[nH]c(=O)sc2c1 ZINC000170651683 363597505 /nfs/dbraw/zinc/59/75/05/363597505.db2.gz JCQVSTIZCOSEFU-UHFFFAOYSA-N 0 0 248.307 2.494 50 30 BEEARN C=CCCC(=O)NC[C@](C)(O)c1cccs1 ZINC000077181413 358094539 /nfs/dbraw/zinc/09/45/39/358094539.db2.gz UPHDOOGHGXXDFE-LBPRGKRZSA-N 0 0 239.340 2.038 50 30 BEEARN CC(C)CN(CC#N)c1cccc(O)c1 ZINC000081046736 358114445 /nfs/dbraw/zinc/11/44/45/358114445.db2.gz FNWIOFLRYYFLBW-UHFFFAOYSA-N 0 0 204.273 2.378 50 30 BEEARN CC[C@H](CC#N)NC(=O)Cc1ccccc1C ZINC000054177459 359598788 /nfs/dbraw/zinc/59/87/88/359598788.db2.gz FZOZURMDIIAHEX-CYBMUJFWSA-N 0 0 230.311 2.346 50 30 BEEARN NC(=O)c1cccc(/N=C/c2ccccc2O)c1 ZINC000000566862 181302586 /nfs/dbraw/zinc/30/25/86/181302586.db2.gz SECFMQSBTCSYGL-CXUHLZMHSA-N 0 0 240.262 2.242 50 30 BEEARN NC(=S)N/N=C/c1cccc2ccccc12 ZINC000000493568 181317827 /nfs/dbraw/zinc/31/78/27/181317827.db2.gz LPGXRPAESUOQHF-RIYZIHGNSA-N 0 0 229.308 2.007 50 30 BEEARN COc1c(CC#N)ccnc1C(F)(F)F ZINC000238377825 360981014 /nfs/dbraw/zinc/98/10/14/360981014.db2.gz CLLMPKNVDCCQKN-UHFFFAOYSA-N 0 0 216.162 2.175 50 30 BEEARN C=C(C)CN(CC)c1ccncc1[N+](=O)[O-] ZINC000089960947 200940743 /nfs/dbraw/zinc/94/07/43/200940743.db2.gz ABPCJIHVGSPBCH-UHFFFAOYSA-N 0 0 221.260 2.392 50 30 BEEARN COc1ccc(C)cc1[C@]1(C)O[C@H]1C#N ZINC000306377832 541312768 /nfs/dbraw/zinc/31/27/68/541312768.db2.gz MEMNUWAZAARTDC-RYUDHWBXSA-N 0 0 203.241 2.141 50 30 BEEARN CC(=NOC(=O)c1ccco1)c1ccncc1 ZINC000252616293 364075234 /nfs/dbraw/zinc/07/52/34/364075234.db2.gz JYTSAKHJQASZQE-UHFFFAOYSA-N 0 0 230.223 2.256 50 30 BEEARN N#Cc1ncn(C[C@@H]2CCc3ccccc32)c1C#N ZINC000328594032 219926671 /nfs/dbraw/zinc/92/66/71/219926671.db2.gz JSWSQIHORRQLDB-LBPRGKRZSA-N 0 0 248.289 2.356 50 30 BEEARN NCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000095686650 181357300 /nfs/dbraw/zinc/35/73/00/181357300.db2.gz SUNUNYBGDFIAME-UHFFFAOYSA-N 0 0 249.076 2.413 50 30 BEEARN O=C1/C(=C\c2ccc(O)cc2)N2CCC1CC2 ZINC000012657921 370929357 /nfs/dbraw/zinc/92/93/57/370929357.db2.gz CFHYOKKDUDXGQD-UKTHLTGXSA-N 0 0 229.279 2.028 50 30 biogenic BEEARN COC(C)(C)CCNC(=O)c1ccccc1C#N ZINC000584893525 369040565 /nfs/dbraw/zinc/04/05/65/369040565.db2.gz HCKYIQLUYVUUMH-UHFFFAOYSA-N 0 0 246.310 2.103 50 30 BEEARN CSc1nc(C)nc(-n2cccc2)c1C#N ZINC000000077166 369355821 /nfs/dbraw/zinc/35/58/21/369355821.db2.gz AQXBIZCBLKSNPB-UHFFFAOYSA-N 0 0 230.296 2.169 50 30 BEEARN CCC[C@@H](C#N)OC(=O)c1ccc2c(c1)OCO2 ZINC000079094533 371180458 /nfs/dbraw/zinc/18/04/58/371180458.db2.gz PIZCUNQXELSHPB-JTQLQIEISA-N 0 0 247.250 2.264 50 30 BEEARN N#Cc1cccnc1N[C@@H]1CCCc2c[nH]nc21 ZINC000095421560 371281810 /nfs/dbraw/zinc/28/18/10/371281810.db2.gz YGHVXDOKODHUCS-LLVKDONJSA-N 0 0 239.282 2.166 50 30 BEEARN N#Cc1cc(F)cc(I)c1 ZINC000002528699 371569268 /nfs/dbraw/zinc/56/92/68/371569268.db2.gz FCJNITIJYWQFCM-UHFFFAOYSA-N 0 0 247.010 2.302 50 30 BEEARN O/N=C/c1cccc(OCc2ccncc2)c1 ZINC000032627434 181825850 /nfs/dbraw/zinc/82/58/50/181825850.db2.gz QJAUVMPFIUMOLH-OQLLNIDSSA-N 0 0 228.251 2.469 50 30 BEEARN CN(CCC#N)C(=S)NC1CCCCC1 ZINC000003227930 371923777 /nfs/dbraw/zinc/92/37/77/371923777.db2.gz XXOHVAMEUVZVNG-UHFFFAOYSA-N 0 0 225.361 2.039 50 30 BEEARN N#CCOC(=O)c1ccc2ccccc2c1O ZINC000003439028 371992651 /nfs/dbraw/zinc/99/26/51/371992651.db2.gz KZHBDNRFKOGPTQ-UHFFFAOYSA-N 0 0 227.219 2.226 50 30 BEEARN ON=Cc1cccc(OCc2cccnc2)c1 ZINC000606346482 372095691 /nfs/dbraw/zinc/09/56/91/372095691.db2.gz YSEWNGORSFRMGB-UHFFFAOYSA-N 0 0 228.251 2.469 50 30 BEEARN CCn1nccc1/C=C\C(=O)c1conc1C ZINC000606445313 372104374 /nfs/dbraw/zinc/10/43/74/372104374.db2.gz GLPNZXJICNIYTR-PLNGDYQASA-N 0 0 231.255 2.096 50 30 BEEARN COc1ccccc1C[C@@H]1CCCN(CC#N)C1 ZINC000066894403 372580426 /nfs/dbraw/zinc/58/04/26/372580426.db2.gz FQIJDLRKLMDORF-ZDUSSCGKSA-N 0 0 244.338 2.473 50 30 BEEARN Cc1ccc(NC(=O)CSCC#N)cc1F ZINC000040072645 373101734 /nfs/dbraw/zinc/10/17/34/373101734.db2.gz IJQPHXNOIZJRBD-UHFFFAOYSA-N 0 0 238.287 2.329 50 30 BEEARN COc1ccc(Br)c(C#N)c1 ZINC000002386022 205457460 /nfs/dbraw/zinc/45/74/60/205457460.db2.gz ZQONVYONOASKIY-UHFFFAOYSA-N 0 0 212.046 2.329 50 30 BEEARN N#Cc1cccc(-c2n[nH]c(C3CC3)n2)c1 ZINC000041057708 374103260 /nfs/dbraw/zinc/10/32/60/374103260.db2.gz LQGAWPACMQKIOA-UHFFFAOYSA-N 0 0 210.240 2.221 50 30 BEEARN O=C1/C(=C/c2cccc(O)c2)N2CCC1CC2 ZINC000033297614 182712273 /nfs/dbraw/zinc/71/22/73/182712273.db2.gz JCXQYMSFNJMEGJ-LCYFTJDESA-N 0 0 229.279 2.028 50 30 BEEARN O=[N+]([O-])c1ccc(NN=Cc2ccccn2)cc1 ZINC000004529531 182933380 /nfs/dbraw/zinc/93/33/80/182933380.db2.gz JXFHYUCJPGWCFI-NTEUORMPSA-N 0 0 242.238 2.436 50 30 BEEARN O[C@@H](C#CC1(O)CCCCC1)c1cccs1 ZINC000000048331 183172281 /nfs/dbraw/zinc/17/22/81/183172281.db2.gz QPSXUECIUHTIRP-NSHDSACASA-N 0 0 236.336 2.480 50 30 BEEARN Oc1ccccc1/C=N/NC1=NCCCCC1 ZINC000005574516 183300542 /nfs/dbraw/zinc/30/05/42/183300542.db2.gz ONWLHEBUBNCKHN-XNTDXEJSSA-N 0 0 231.299 2.288 50 30 BEEARN CCCN(c1ccc(C#N)nc1)C1CC1 ZINC000129180780 169182853 /nfs/dbraw/zinc/18/28/53/169182853.db2.gz FBPQNRBPFMXUIN-UHFFFAOYSA-N 0 0 201.273 2.332 50 30 BEEARN CCCNC(=O)CSc1ccccc1C#N ZINC000076023185 169232613 /nfs/dbraw/zinc/23/26/13/169232613.db2.gz JYFPLQVAXBRNPX-UHFFFAOYSA-N 0 0 234.324 2.177 50 30 BEEARN CCCOc1ccc(CCC(=O)NCC#N)cc1 ZINC000096430803 169317796 /nfs/dbraw/zinc/31/77/96/169317796.db2.gz KVUMFHWVYOFLDB-UHFFFAOYSA-N 0 0 246.310 2.048 50 30 BEEARN CCCOc1ccc(CNC(=O)CC#N)cc1 ZINC000011801141 169318753 /nfs/dbraw/zinc/31/87/53/169318753.db2.gz LFYNKQPUNIPJFV-UHFFFAOYSA-N 0 0 232.283 2.005 50 30 BEEARN Cc1cc(C)c(C#N)c(Br)n1 ZINC000000065254 383821956 /nfs/dbraw/zinc/82/19/56/383821956.db2.gz BBLLODYBGYVNTH-UHFFFAOYSA-N 0 0 211.062 2.333 50 30 BEEARN C/C(=N\NC(N)=S)c1ccc(CC(C)C)cc1 ZINC000000103864 383826185 /nfs/dbraw/zinc/82/61/85/383826185.db2.gz RFYYONHGWYGIPG-XNTDXEJSSA-N 0 0 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CC(C)C[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000002516826 383970105 /nfs/dbraw/zinc/97/01/05/383970105.db2.gz RQSBRFZHUKLKNO-VIFPVBQESA-N 0 0 215.293 2.125 50 30 BEEARN C=CCOc1ccc(C=O)cc1OCC ZINC000002578517 384010143 /nfs/dbraw/zinc/01/01/43/384010143.db2.gz JHYGKIUUKNSJTF-UHFFFAOYSA-N 0 0 206.241 2.463 50 30 BEEARN CC(C)=NOC(=O)c1ccc([N+](=O)[O-])cc1 ZINC000000342457 384088754 /nfs/dbraw/zinc/08/87/54/384088754.db2.gz IDKQOTZUMMBSPN-UHFFFAOYSA-N 0 0 222.200 2.147 50 30 BEEARN CC(C)[C@H](Nc1ccc(C#N)cn1)c1ncc[nH]1 ZINC000285586123 384098660 /nfs/dbraw/zinc/09/86/60/384098660.db2.gz KUSOKAIYRDDXGT-LBPRGKRZSA-N 0 0 241.298 2.486 50 30 BEEARN O=C(C=CNc1ccccc1O)C(F)(F)F ZINC000005596852 384121572 /nfs/dbraw/zinc/12/15/72/384121572.db2.gz AGSOVNGSHJTQPN-AATRIKPKSA-N 0 0 231.173 2.449 50 30 BEEARN CSC(=N)NN=Cc1c(F)cccc1Cl ZINC000008552917 384203620 /nfs/dbraw/zinc/20/36/20/384203620.db2.gz ZHUFUOMUUBISIZ-WLRTZDKTSA-N 0 0 245.710 2.491 50 30 BEEARN N#Cc1ccc(CN2CC3(CC3)C2)cc1F ZINC000335179202 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227.380 2.392 50 30 BEEARN C#CC1(NC(=O)NCCCC)CCCCC1 ZINC000004109884 166113366 /nfs/dbraw/zinc/11/33/66/166113366.db2.gz PCVCKCGYVOPSFK-UHFFFAOYSA-N 0 0 222.332 2.422 50 30 BEEARN C#CCN(C)C(=O)c1ccc(F)c(Cl)c1F ZINC000225636342 166156896 /nfs/dbraw/zinc/15/68/96/166156896.db2.gz MDLWFOLJYWIMTE-UHFFFAOYSA-N 0 0 243.640 2.323 50 30 BEEARN C#CCN(C)C(=O)Cc1ccc(F)cc1Cl ZINC000225637851 166155836 /nfs/dbraw/zinc/15/58/36/166155836.db2.gz HIOPOXVUPLYIDT-UHFFFAOYSA-N 0 0 239.677 2.113 50 30 BEEARN C#CCCCCC(=O)N[C@]1(C#N)CCC[C@@H]1C ZINC000097080670 166122581 /nfs/dbraw/zinc/12/25/81/166122581.db2.gz OTIYTFNARGUBPS-JSGCOSHPSA-N 0 0 232.327 2.379 50 30 BEEARN COC(=O)c1nc(Cl)c2ccccc2c1O ZINC000105249554 410162346 /nfs/dbraw/zinc/16/23/46/410162346.db2.gz RBKRSFBDQIODGW-FLIBITNWSA-N 0 0 237.642 2.242 50 30 BEEARN C#CCN(C)C(=O)c1ccc2nc(C)ccc2c1 ZINC000191078630 166158664 /nfs/dbraw/zinc/15/86/64/166158664.db2.gz KHINMLTXBORCKR-UHFFFAOYSA-N 0 0 238.290 2.248 50 30 BEEARN C#CCN(C)c1ccc(C(F)(F)F)cn1 ZINC000195579866 166161795 /nfs/dbraw/zinc/16/17/95/166161795.db2.gz AECCUETYMHRBPX-UHFFFAOYSA-N 0 0 214.190 2.170 50 30 BEEARN C#CCNC(=O)N(C)[C@H](C)c1ccc(F)cc1 ZINC000022390545 166175956 /nfs/dbraw/zinc/17/59/56/166175956.db2.gz AGIZAYAGLHAUPH-SNVBAGLBSA-N 0 0 234.274 2.161 50 30 BEEARN C#CCNC(=O)N[C@H](c1ccccc1)C(C)C ZINC000009977488 166181818 /nfs/dbraw/zinc/18/18/18/166181818.db2.gz RKSCXNMLCKFFNQ-ZDUSSCGKSA-N 0 0 230.311 2.316 50 30 BEEARN C#CC[C@@H](OC(=O)c1cccnc1)C1CC1 ZINC000089261502 166205351 /nfs/dbraw/zinc/20/53/51/166205351.db2.gz SLMDMUMWNXATNE-GFCCVEGCSA-N 0 0 215.252 2.040 50 30 BEEARN C#C[C@@H](C)NC(=O)Nc1ccccc1OCC ZINC000225610307 166210669 /nfs/dbraw/zinc/21/06/69/166210669.db2.gz CMJBOQCTPKTHIF-SNVBAGLBSA-N 0 0 232.283 2.229 50 30 BEEARN C#C[C@H](C)OC(=O)c1ccc(C(C)=O)cc1 ZINC000097084249 166218536 /nfs/dbraw/zinc/21/85/36/166218536.db2.gz XHDAKBGLLSHTHA-VIFPVBQESA-N 0 0 216.236 2.068 50 30 BEEARN C(#Cc1ccccc1)Cn1nnc2ccccc21 ZINC000000319144 166226031 /nfs/dbraw/zinc/22/60/31/166226031.db2.gz ILZAJMWXIYHHBM-UHFFFAOYSA-N 0 0 233.274 2.483 50 30 BEEARN C(=N/n1cnc2ccccc21)\c1cccnc1 ZINC000000531534 166229765 /nfs/dbraw/zinc/22/97/65/166229765.db2.gz FIDLZYUHCSHMPR-CXUHLZMHSA-N 0 0 222.251 2.314 50 30 BEEARN C=CCC[C@@H](C)OC(=O)c1ncoc1C ZINC000089311966 166295289 /nfs/dbraw/zinc/29/52/89/166295289.db2.gz DKPUPAYQIMGSNT-MRVPVSSYSA-N 0 0 209.245 2.495 50 30 BEEARN C=CCN(CC=C)C(=O)c1c(C)noc1C ZINC000069413868 166331936 /nfs/dbraw/zinc/33/19/36/166331936.db2.gz INLRDBPFEGOMDH-UHFFFAOYSA-N 0 0 220.272 2.106 50 30 BEEARN C=CCN(CC=C)C(=O)c1ccc([N+](=O)[O-])cc1 ZINC000002742992 166333367 /nfs/dbraw/zinc/33/33/67/166333367.db2.gz JUVGIFMCLPMXPN-UHFFFAOYSA-N 0 0 246.266 2.409 50 30 BEEARN C=CCN1C(=O)S/C(=C\c2cccn2C)C1=O ZINC000012341784 166350541 /nfs/dbraw/zinc/35/05/41/166350541.db2.gz ODEZAIQRLOPYEC-NTMALXAHSA-N 0 0 248.307 2.247 50 30 BEEARN C=CCNC(=O)/C=C/c1ccc(OC)c(OC)c1 ZINC000001808054 166360928 /nfs/dbraw/zinc/36/09/28/166360928.db2.gz 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50 30 BEEARN C=CCNC(=O)[C@H](C)Oc1ccc(C)cc1C ZINC000008040838 166388231 /nfs/dbraw/zinc/38/82/31/166388231.db2.gz DPJWMDZJMWXBIH-LBPRGKRZSA-N 0 0 233.311 2.373 50 30 BEEARN C=CCNC(=O)[C@H](CC)Oc1ccc(C)cc1 ZINC000008499962 166389778 /nfs/dbraw/zinc/38/97/78/166389778.db2.gz OAYGCTHJKITCQS-ZDUSSCGKSA-N 0 0 233.311 2.455 50 30 BEEARN C=CCNC(=O)c1cc2ccccc2o1 ZINC000003413844 166392085 /nfs/dbraw/zinc/39/20/85/166392085.db2.gz ZRCXFNBNHILJFB-UHFFFAOYSA-N 0 0 201.225 2.349 50 30 BEEARN C=CCNC(=O)c1cc2ccccc2[nH]1 ZINC000001907228 166392111 /nfs/dbraw/zinc/39/21/11/166392111.db2.gz FFDJJUCLIWDTCS-UHFFFAOYSA-N 0 0 200.241 2.084 50 30 BEEARN C=CCNC(=O)c1cc(-c2ccc(F)cc2)on1 ZINC000002602328 166392498 /nfs/dbraw/zinc/39/24/98/166392498.db2.gz JXBDKACWVXZBAL-UHFFFAOYSA-N 0 0 246.241 2.397 50 30 BEEARN C=CCNC(=O)c1ccccc1SCC#N ZINC000025706335 166393137 /nfs/dbraw/zinc/39/31/37/166393137.db2.gz HLRQXQNHHPSGKI-UHFFFAOYSA-N 0 0 232.308 2.218 50 30 BEEARN C=CCNC(=O)c1ccc(Cl)cc1F ZINC000032768082 166393574 /nfs/dbraw/zinc/39/35/74/166393574.db2.gz BQSGGBHNCBCKLM-UHFFFAOYSA-N 0 0 213.639 2.395 50 30 BEEARN C=CCNC(=O)c1sc(C(C)C)nc1C ZINC000040523287 166394886 /nfs/dbraw/zinc/39/48/86/166394886.db2.gz WJWXDJPKRFDOMF-UHFFFAOYSA-N 0 0 224.329 2.491 50 30 BEEARN C=CCNc1nccc(C(F)(F)F)n1 ZINC000004299529 166410021 /nfs/dbraw/zinc/41/00/21/166410021.db2.gz PGTZKDAEIJAXTE-UHFFFAOYSA-N 0 0 203.167 2.093 50 30 BEEARN C=CCNc1ncnc2cc(OC)c(OC)cc21 ZINC000004060364 166409897 /nfs/dbraw/zinc/40/98/97/166409897.db2.gz CSWSXBIMJWCAFI-UHFFFAOYSA-N 0 0 245.282 2.245 50 30 BEEARN C=CCSc1nnc(NC2CC2)s1 ZINC000060721339 166428045 /nfs/dbraw/zinc/42/80/45/166428045.db2.gz KNASLMRTNSSQFN-UHFFFAOYSA-N 0 0 213.331 2.391 50 30 BEEARN C=CC[C@@H](C)NC(=O)N[C@@H](C)C1CCOCC1 ZINC000097015998 166430791 /nfs/dbraw/zinc/43/07/91/166430791.db2.gz ZSMBTAVDVHNWFM-MNOVXSKESA-N 0 0 240.347 2.065 50 30 BEEARN CC(C)NC(=O)CSCc1ccc(C#N)cc1 ZINC000069063983 167063112 /nfs/dbraw/zinc/06/31/12/167063112.db2.gz 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2.122 50 30 biogenic BEEARN CC1=C(NCc2ccccc2)CCC1=O ZINC000000287527 168087765 /nfs/dbraw/zinc/08/77/65/168087765.db2.gz MYVKLJJOLIZSTA-UHFFFAOYSA-N 0 0 201.269 2.413 50 30 BEEARN CC1=C(Cl)C(=O)C(C)=C(Cl)C1=O ZINC000001722842 168088068 /nfs/dbraw/zinc/08/80/68/168088068.db2.gz VCJSHLWROQUHPY-UHFFFAOYSA-N 0 0 205.040 2.164 50 30 BEEARN CC1=CC(=O)C(=CNc2ccc(F)cc2)C(=O)O1 ZINC000100869423 168091700 /nfs/dbraw/zinc/09/17/00/168091700.db2.gz FPVLGVPLGCUMHR-YRNVUSSQSA-N 0 0 247.225 2.151 50 30 BEEARN CC1=CCC[C@H](C)[C@H]1CNc1n[nH]cc1C#N ZINC000329580347 168103296 /nfs/dbraw/zinc/10/32/96/168103296.db2.gz KZHNSLYALFRUNU-JQWIXIFHSA-N 0 0 230.315 2.108 50 30 BEEARN CC1=NN/C(=C2/Sc3ccccc3C2=O)O1 ZINC000222104677 168135250 /nfs/dbraw/zinc/13/52/50/168135250.db2.gz HKQVCJKLOZQRKY-KHPPLWFESA-N 0 0 232.264 2.097 50 30 BEEARN CC1=NOC(=O)/C1=C/c1ccc(F)cc1 ZINC000102297114 168136770 /nfs/dbraw/zinc/13/67/70/168136770.db2.gz OQGRZECMACEQHH-UXBLZVDNSA-N 0 0 205.188 2.142 50 30 BEEARN CCC(Br)(Br)C=O 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170279266 /nfs/dbraw/zinc/27/92/66/170279266.db2.gz QBMOPULUXAKJTR-RYUDHWBXSA-N 0 0 224.300 2.357 50 30 biogenic BEEARN CCOC(=O)c1[nH]c2c(c1C)/C(=N/O)CCC2 ZINC000097797798 170286750 /nfs/dbraw/zinc/28/67/50/170286750.db2.gz DBAQVUNNUYCRKK-NTEUORMPSA-N 0 0 236.271 2.014 50 30 BEEARN CCOC(=O)c1c(C)oc(-n2cccc2)c1C#N ZINC000000151726 170288164 /nfs/dbraw/zinc/28/81/64/170288164.db2.gz BDLUBFJXCZUTCP-UHFFFAOYSA-N 0 0 244.250 2.427 50 30 BEEARN CCOC(=O)c1cn2cc(C#N)cc(Cl)c2n1 ZINC000043827578 170300894 /nfs/dbraw/zinc/30/08/94/170300894.db2.gz RQTDAHILIVGEKU-UHFFFAOYSA-N 0 0 249.657 2.036 50 30 BEEARN CCOC(=O)n1c(C#N)c(N)c2ccccc21 ZINC000043190806 170311829 /nfs/dbraw/zinc/31/18/29/170311829.db2.gz MJIJCGXALFUFMB-UHFFFAOYSA-N 0 0 229.239 2.100 50 30 BEEARN CCOC(=O)n1c(CC#N)nc2ccccc21 ZINC000000520481 170311870 /nfs/dbraw/zinc/31/18/70/170311870.db2.gz ALKKJBLBDFUTKK-UHFFFAOYSA-N 0 0 229.239 2.107 50 30 BEEARN CCSc1nnc(NC2=NCCC2)s1 ZINC000002659322 170657625 /nfs/dbraw/zinc/65/76/25/170657625.db2.gz ZKCMCHVRFUPOOD-UHFFFAOYSA-N 0 0 228.346 2.064 50 30 BEEARN CC[C@@H](C)NC(=O)Nc1cccc(C#N)c1 ZINC000032862237 170744331 /nfs/dbraw/zinc/74/43/31/170744331.db2.gz IDCXQEWNMJGKOP-SECBINFHSA-N 0 0 217.272 2.478 50 30 BEEARN CC[C@@](C)(C#N)NC(=O)Cc1ccc(C)cc1 ZINC000040358511 171164089 /nfs/dbraw/zinc/16/40/89/171164089.db2.gz OAKMYNZMSVVHRT-AWEZNQCLSA-N 0 0 230.311 2.346 50 30 BEEARN CC[C@H](C#N)OC(=O)Cc1cccs1 ZINC000095964552 171219550 /nfs/dbraw/zinc/21/95/50/171219550.db2.gz QRRLNUYAMJXKDQ-MRVPVSSYSA-N 0 0 209.270 2.136 50 30 BEEARN CCc1c[nH]c(Sc2ccc(C#N)cn2)n1 ZINC000096474624 171746048 /nfs/dbraw/zinc/74/60/48/171746048.db2.gz HRFPKMBUZSNPSQ-UHFFFAOYSA-N 0 0 230.296 2.390 50 30 BEEARN CCc1ccc(C2=CC(=O)C=CC2=O)cc1 ZINC000000211617 171789639 /nfs/dbraw/zinc/78/96/39/171789639.db2.gz YURGEZROGXVIGG-UHFFFAOYSA-N 0 0 212.248 2.340 50 30 BEEARN CCc1noc(COc2ccc(C#N)cc2)n1 ZINC000020253722 172085245 /nfs/dbraw/zinc/08/52/45/172085245.db2.gz BMHIRHBRVOVGDT-UHFFFAOYSA-N 0 0 229.239 2.083 50 30 BEEARN CCc1sc(C(=O)N[C@@H](C)C#N)cc1C ZINC000068925489 172128580 /nfs/dbraw/zinc/12/85/80/172128580.db2.gz QKDXMYRATYJVFH-QMMMGPOBSA-N 0 0 222.313 2.261 50 30 BEEARN CCn1ccc(NC(=O)c2ccc(C#N)cc2)n1 ZINC000027929661 172201821 /nfs/dbraw/zinc/20/18/21/172201821.db2.gz QPKJZYURJIQTCX-UHFFFAOYSA-N 0 0 240.266 2.027 50 30 BEEARN CN(C)/C=C/C(=O)c1cc2ccccc2[nH]1 ZINC000095117634 172349943 /nfs/dbraw/zinc/34/99/43/172349943.db2.gz TVLSNTRZEDRDAX-BQYQJAHWSA-N 0 0 214.268 2.426 50 30 BEEARN CN(C)/C=C/C(=O)c1ccc(F)cc1F ZINC000000142378 172350182 /nfs/dbraw/zinc/35/01/82/172350182.db2.gz ODGKAPMOYVGPNZ-AATRIKPKSA-N 0 0 211.211 2.223 50 30 BEEARN CN(C[C@H]1CCCOC1)c1ccc(C#N)cc1 ZINC000107065753 172830698 /nfs/dbraw/zinc/83/06/98/172830698.db2.gz WGCLUYBJQQMOST-CYBMUJFWSA-N 0 0 230.311 2.421 50 30 BEEARN COC(F)(C(F)(F)F)C(F)(F)F ZINC000002379320 173964897 /nfs/dbraw/zinc/96/48/97/173964897.db2.gz HRXXERHTOVVTQF-UHFFFAOYSA-N 0 0 200.053 2.423 50 30 BEEARN COCC1(CNc2cc(C#N)ccn2)CCC1 ZINC000286573090 174106512 /nfs/dbraw/zinc/10/65/12/174106512.db2.gz VUXZHJVPIAIMEF-UHFFFAOYSA-N 0 0 231.299 2.182 50 30 BEEARN COCCNc1oc(-c2cccs2)nc1C#N ZINC000002835677 174343023 /nfs/dbraw/zinc/34/30/23/174343023.db2.gz STGVOEXMCSITIH-UHFFFAOYSA-N 0 0 249.295 2.333 50 30 BEEARN COc1cc(C#C[Si](C)(C)C)cnc1OC ZINC000169794088 174942270 /nfs/dbraw/zinc/94/22/70/174942270.db2.gz KDNDGRWJNLKLHR-UHFFFAOYSA-N 0 0 235.359 2.328 50 30 BEEARN COc1cc(OC)c(OC)cc1/C=C/C(C)=O ZINC000002125254 175007375 /nfs/dbraw/zinc/00/73/75/175007375.db2.gz RVJHEDDPVRNHMB-AATRIKPKSA-N 0 0 236.267 2.315 50 30 BEEARN COc1cc2c(cc1OC)[C@@H](C)N(CC#N)CC2 ZINC000020638653 175025275 /nfs/dbraw/zinc/02/52/75/175025275.db2.gz ONTMVYMTDJPKMR-SNVBAGLBSA-N 0 0 246.310 2.146 50 30 BEEARN COc1ccc(/C=C/C(=O)[C@@]2(C)O[C@@H]2C)cc1 ZINC000004083833 175047140 /nfs/dbraw/zinc/04/71/40/175047140.db2.gz PMXWIBYDHUMXJN-GWNGEMBASA-N 0 0 232.279 2.455 50 30 biogenic BEEARN COc1ccc(/C=C2/C(=O)ON=C2C)cc1OC ZINC000017176006 175047938 /nfs/dbraw/zinc/04/79/38/175047938.db2.gz KMSGCEWAAJQXFP-UXBLZVDNSA-N 0 0 247.250 2.020 50 30 BEEARN COc1ccc(C=O)cc1OCCCC#N ZINC000019513144 175085817 /nfs/dbraw/zinc/08/58/17/175085817.db2.gz FJHRBOQTQGXTGF-UHFFFAOYSA-N 0 0 219.240 2.190 50 30 BEEARN COc1ccc(CNc2oc(C)nc2C#N)cc1 ZINC000000071080 175113783 /nfs/dbraw/zinc/11/37/83/175113783.db2.gz RYLIHFOWBWMVHD-UHFFFAOYSA-N 0 0 243.266 2.475 50 30 BEEARN COc1ccc(NC(C)=C2C(=O)CCC2=O)cc1 ZINC000005249945 175148803 /nfs/dbraw/zinc/14/88/03/175148803.db2.gz OKYUEJJRKXZPDD-UHFFFAOYSA-N 0 0 245.278 2.313 50 30 BEEARN COc1cccc(-c2cc(C#N)on2)c1 ZINC000000376554 175233592 /nfs/dbraw/zinc/23/35/92/175233592.db2.gz AUVHLFYHHHESGR-UHFFFAOYSA-N 0 0 200.197 2.222 50 30 BEEARN COc1cccc(/C=C2/C(=O)C3CCN2CC3)c1 ZINC000016227930 175240699 /nfs/dbraw/zinc/24/06/99/175240699.db2.gz ZZNHZPHLEIMJPC-UVTDQMKNSA-N 0 0 243.306 2.331 50 30 BEEARN COc1cccc(CNC(=S)NC2CC2)c1 ZINC000013519284 175247865 /nfs/dbraw/zinc/24/78/65/175247865.db2.gz KAIGBJZKAFDMBX-UHFFFAOYSA-N 0 0 236.340 2.233 50 30 BEEARN COc1cccc2c1OCC(C(C)=O)=C2 ZINC000002001813 175304318 /nfs/dbraw/zinc/30/43/18/175304318.db2.gz WIKPKPNOYJJBLE-UHFFFAOYSA-N 0 0 204.225 2.060 50 30 BEEARN CS[C@@H]1CCN(C(=O)c2cccc(C#N)c2)C1 ZINC000294451041 175549427 /nfs/dbraw/zinc/54/94/27/175549427.db2.gz RXNULGOTBDIEON-GFCCVEGCSA-N 0 0 246.335 2.136 50 30 BEEARN C[C@@H](Oc1ccc(F)cc1)C(=O)/C=C\N(C)C ZINC000005211612 176004202 /nfs/dbraw/zinc/00/42/02/176004202.db2.gz SIJZGDNPBRHVBR-HSTULFTRSA-N 0 0 237.274 2.237 50 30 BEEARN C[C@@H]1CCC[C@@H](NC(=O)CSCC#N)[C@@H]1C ZINC000040513028 176121963 /nfs/dbraw/zinc/12/19/63/176121963.db2.gz RJCHOCZPIJPXNG-GMTAPVOTSA-N 0 0 240.372 2.184 50 30 BEEARN C[C@H](Oc1ccccc1)C(=O)/C=C\N(C)C ZINC000006408444 177023676 /nfs/dbraw/zinc/02/36/76/177023676.db2.gz LBVHCCRCTWKYHH-JUDLJHIGSA-N 0 0 219.284 2.098 50 30 BEEARN C[C@H]1CN(Cc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000019482255 177262277 /nfs/dbraw/zinc/26/22/77/177262277.db2.gz WOBNYJJHTJFBJI-RYUDHWBXSA-N 0 0 230.311 2.167 50 30 BEEARN C[C@H]1C[C@@H]1C(=O)N(C)Cc1ccc(C#N)cc1 ZINC000045250364 177339469 /nfs/dbraw/zinc/33/94/69/177339469.db2.gz XXEIUNYPXFXIJL-GWCFXTLKSA-N 0 0 228.295 2.173 50 30 BEEARN C[C@H]1C[C@H](C(F)(F)F)n2ncc(C#N)c2N1 ZINC000002766492 177355230 /nfs/dbraw/zinc/35/52/30/177355230.db2.gz STXCXNZYLFKKMF-CAHLUQPWSA-N 0 0 230.193 2.062 50 30 BEEARN Cc1[nH]c2ccc(Cl)cc2c1/C(N)=N/O ZINC000026895374 177511561 /nfs/dbraw/zinc/51/15/61/177511561.db2.gz KUCLUPWRBRVIBQ-UHFFFAOYSA-N 0 0 223.663 2.224 50 30 BEEARN Cc1[nH]oc(=O)c1C=Nc1cccc(C)c1 ZINC000105611502 487751691 /nfs/dbraw/zinc/75/16/91/487751691.db2.gz MYTNWVFVCJAUMZ-YRNVUSSQSA-N 0 0 216.240 2.224 50 30 BEEARN Fc1ccc(C#CCn2ccnc2)cc1 ZINC000157385528 323008539 /nfs/dbraw/zinc/00/85/39/323008539.db2.gz XYIJGHIFNJTTFT-UHFFFAOYSA-N 0 0 200.216 2.074 50 30 BEEARN C=CC[C@@H](O)[C@](O)(CC=C)c1ccccc1 ZINC000043198583 323236277 /nfs/dbraw/zinc/23/62/77/323236277.db2.gz FGWYVQQNEZMLOY-KGLIPLIRSA-N 0 0 218.296 2.387 50 30 BEEARN C=CCN(CC1CC1)S(=O)(=O)C(C)(C)C ZINC000090991125 488016507 /nfs/dbraw/zinc/01/65/07/488016507.db2.gz PLBMMFTWMHSERB-UHFFFAOYSA-N 0 0 231.361 2.013 50 30 BEEARN C[C@H](C#N)OC(=O)C[C@H](C)c1ccncc1 ZINC000084636854 488074177 /nfs/dbraw/zinc/07/41/77/488074177.db2.gz NEQQXOGJQWPILH-VHSXEESVSA-N 0 0 218.256 2.030 50 30 BEEARN C=CCCC(=O)Nc1ccc(C(C)=O)cn1 ZINC000095976524 487491544 /nfs/dbraw/zinc/49/15/44/487491544.db2.gz MQRLFSXXMIMWGD-UHFFFAOYSA-N 0 0 218.256 2.189 50 30 BEEARN CC[C@H](CC#N)NCc1c(C)nn(CC)c1C ZINC000273851592 536055886 /nfs/dbraw/zinc/05/58/86/536055886.db2.gz JZGDNZZNPWAGOE-GFCCVEGCSA-N 0 0 234.347 2.302 50 30 BEEARN C#CCN(CC#N)C(=O)c1ccc(Cl)cc1C ZINC000252493930 518256441 /nfs/dbraw/zinc/25/64/41/518256441.db2.gz NGOLVRCKGJUYFJ-UHFFFAOYSA-N 0 0 246.697 2.247 50 30 BEEARN C=C(C)COc1ccccc1S(C)(=O)=O ZINC000253417679 518622289 /nfs/dbraw/zinc/62/22/89/518622289.db2.gz GKMYVACIGGCXTL-UHFFFAOYSA-N 0 0 226.297 2.045 50 30 BEEARN C=CC(=O)N[C@@H](Cn1cncn1)c1ccccc1 ZINC000328599277 518656006 /nfs/dbraw/zinc/65/60/06/518656006.db2.gz RDZQVQWGKGRTJI-LBPRGKRZSA-N 0 0 242.282 2.162 50 30 BEEARN C=CC(=O)N[C@H](c1cnn(C)c1)C(F)(F)F ZINC000328597161 518656276 /nfs/dbraw/zinc/65/62/76/518656276.db2.gz FBPIFNWKZNFJBV-MRVPVSSYSA-N 0 0 233.193 2.166 50 30 BEEARN CC(C)(C)OC(=O)N[C@H](CC=O)C(F)(F)F ZINC000238155908 518838320 /nfs/dbraw/zinc/83/83/20/518838320.db2.gz PLAVDURWXDAPPV-ZCFIWIBFSA-N 0 0 241.209 2.031 50 30 BEEARN C=CC[C@H](CO)Nc1cc(C)ccc1[N+](=O)[O-] ZINC000182666105 519119241 /nfs/dbraw/zinc/11/92/41/519119241.db2.gz BEHNQSRMZQMKTG-SNVBAGLBSA-N 0 0 236.271 2.252 50 30 BEEARN CC#CCSCC(=O)Nc1ccccc1 ZINC000252507521 519344627 /nfs/dbraw/zinc/34/46/27/519344627.db2.gz WNSQKSFNTIUTBT-UHFFFAOYSA-N 0 0 219.309 2.382 50 30 BEEARN C=CCCC(=O)Nc1cccc(C(=O)NC)c1C ZINC000338663116 534627026 /nfs/dbraw/zinc/62/70/26/534627026.db2.gz NLJNCQABQOLMKS-UHFFFAOYSA-N 0 0 246.310 2.259 50 30 BEEARN CN(C)/C=C\C(=O)c1cc(F)cc(F)c1 ZINC000095829688 523967990 /nfs/dbraw/zinc/96/79/90/523967990.db2.gz GCZWINPSKRVANB-ARJAWSKDSA-N 0 0 211.211 2.223 50 30 BEEARN CC(C)(C)OC(=O)N1CCC[C@@H]1CC#N ZINC000002243552 526400794 /nfs/dbraw/zinc/40/07/94/526400794.db2.gz GSNDDHMLFYORQI-SECBINFHSA-N 0 0 210.277 2.300 50 30 BEEARN N#CC1(C(=O)N2CCCCC2)CCCC1 ZINC000044292361 526431055 /nfs/dbraw/zinc/43/10/55/526431055.db2.gz DTSTVYPHSCAYKK-UHFFFAOYSA-N 0 0 206.289 2.083 50 30 BEEARN Cn1cc(NC(=O)c2ccc(N=[N+]=[N-])nc2)cn1 ZINC000108512776 527274028 /nfs/dbraw/zinc/27/40/28/527274028.db2.gz SFSOQTCNTNFMSL-UHFFFAOYSA-N 0 0 243.230 2.009 50 30 BEEARN Cn1nccc1/C=C\C(=O)c1ccccc1 ZINC000098054546 527592609 /nfs/dbraw/zinc/59/26/09/527592609.db2.gz SQLIMSPIUMFNKO-FPLPWBNLSA-N 0 0 212.252 2.316 50 30 BEEARN Cc1nn(C)cc1C(=O)/C=C\c1cccc(O)c1 ZINC000098054964 527689005 /nfs/dbraw/zinc/68/90/05/527689005.db2.gz ZFURUHYDZWPGLV-SREVYHEPSA-N 0 0 242.278 2.330 50 30 BEEARN COc1ccc(CCNC(C)=CC(C)=O)cc1 ZINC000105309631 592690126 /nfs/dbraw/zinc/69/01/26/592690126.db2.gz AKKNYOIIGABYCD-KHPPLWFESA-N 0 0 233.311 2.320 50 30 BEEARN CCCOC(=O)[C@H]1O[C@]1(C)c1ccccc1 ZINC000001695153 634593700 /nfs/dbraw/zinc/59/37/00/634593700.db2.gz GLOUBERQTNNKJT-DGCLKSJQSA-N 0 0 220.268 2.254 50 30 BEEARN C=CCOC[C@H](O)CSCCCC ZINC000023114862 632041583 /nfs/dbraw/zinc/04/15/83/632041583.db2.gz XRFITIHUFXLJRP-JTQLQIEISA-N 0 0 204.335 2.083 50 30 BEEARN CC(Nc1ccccc1C)=C1C(=O)O[C@H](C)C1=O ZINC000102718392 632734105 /nfs/dbraw/zinc/73/41/05/632734105.db2.gz VQNNLFHHHOJLRA-WJEYQPDNSA-N 0 0 245.278 2.195 50 30 BEEARN Cc1cc(C)nc(N=NC2C[C@H]3C=CC[C@H]23)n1 ZINC000254814131 642742413 /nfs/dbraw/zinc/74/24/13/642742413.db2.gz ZKPKWTXPFZNMJW-MNOVXSKESA-N 0 0 228.299 2.457 50 30 BEEARN Cc1ccsc1C=Nc1c[nH]c(=O)[nH]c1=O ZINC000254766661 642743595 /nfs/dbraw/zinc/74/35/95/642743595.db2.gz NVOLYPHQYZQAES-UHFFFAOYSA-N 0 0 235.268 2.008 50 30 BEEARN Clc1ccc(N=NC2C[C@@H]3C=CC[C@H]23)nn1 ZINC000254867920 642745008 /nfs/dbraw/zinc/74/50/08/642745008.db2.gz HFJKBFWOQXIDER-YUMQZZPRSA-N 0 0 234.690 2.494 50 30 BEEARN CCCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1 ZINC000001695150 643172427 /nfs/dbraw/zinc/17/24/27/643172427.db2.gz GLOUBERQTNNKJT-AAEUAGOBSA-N 0 0 220.268 2.254 50 30 BEEARN Cc1ccc(/C=C/C(=O)O[C@H](C#N)C(C)C)cn1 ZINC000097141486 644874132 /nfs/dbraw/zinc/87/41/32/644874132.db2.gz JWHAZMWNLDJOFW-KTRBRXNASA-N 0 0 244.294 2.495 50 30 BEEARN COc1ccc(CC[C@@]2(C)O[C@H]2C#N)cc1 ZINC000309499757 711686885 /nfs/dbraw/zinc/68/68/85/711686885.db2.gz MPEJSGOLZMVVEP-QWHCGFSZSA-N 0 0 217.268 2.309 50 30 BEEARN C[C@@H]1/C(=C\c2ccco2)C(=O)[C@@H](C)CN1C ZINC000033846985 711925686 /nfs/dbraw/zinc/92/56/86/711925686.db2.gz APPPFSHVPNUUPK-RUJTVUFUSA-N 0 0 219.284 2.202 50 30 BEEARN CCN(C[C@H]1CCCCO1)c1cccc(C#N)n1 ZINC001529194593 990338671 /nfs/dbraw/zinc/33/86/71/990338671.db2.gz ANKSYHBVKYSJDY-CYBMUJFWSA-N 0 0 245.326 2.349 50 30 BEEARN C#C[C@@H](CCC)NC(=O)Cc1ccc(F)cc1 ZINC000233295520 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188225422 /nfs/dbraw/zinc/22/54/22/188225422.db2.gz VMCRRXLOGSRHLB-GFCCVEGCSA-N 0 0 221.325 2.209 50 30 BEEARN C=CCc1ccc(OC[C@@H]2CO2)c(OC)c1 ZINC000000216916 133961418 /nfs/dbraw/zinc/96/14/18/133961418.db2.gz KLJPDBDQSBKEOI-NSHDSACASA-N 0 0 220.268 2.201 50 30 BEEARN C=CCn1nnnc1-c1ccc(Cl)cc1 ZINC000001405218 353391590 /nfs/dbraw/zinc/39/15/90/353391590.db2.gz KRABGKZBYRIAPE-UHFFFAOYSA-N 0 0 220.663 2.180 50 30 BEEARN N#Cc1cccc(NCC(=O)NC2CCCC2)c1 ZINC000008025109 188459160 /nfs/dbraw/zinc/45/91/60/188459160.db2.gz UEAMHDJVMWFHJA-UHFFFAOYSA-N 0 0 243.310 2.029 50 30 BEEARN N#CC1(c2ccc(Cl)nc2)CCOCC1 ZINC000095835413 188500960 /nfs/dbraw/zinc/50/09/60/188500960.db2.gz SZTLDEFMPWLFOE-UHFFFAOYSA-N 0 0 222.675 2.307 50 30 BEEARN N#CC(=NNc1cccc(F)c1)C(=O)C1CC1 ZINC000000096399 181025603 /nfs/dbraw/zinc/02/56/03/181025603.db2.gz FQLPJIOZMQKMCN-LFIBNONCSA-N 0 0 231.230 2.096 50 30 BEEARN N#CC1(C(=O)Nc2nccs2)CCCC1 ZINC000029852034 181028513 /nfs/dbraw/zinc/02/85/13/181028513.db2.gz 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/nfs/dbraw/zinc/07/91/63/181079163.db2.gz CEWQDXWTGUGDPR-UHFFFAOYSA-N 0 0 249.273 2.141 50 30 BEEARN N#Cc1cc(F)ccc1NC(=O)N1CCCC1 ZINC000097036304 181088444 /nfs/dbraw/zinc/08/84/44/181088444.db2.gz QLBGLNNBJFRLQL-UHFFFAOYSA-N 0 0 233.246 2.325 50 30 BEEARN N#Cc1ccc(-c2cn3cccnc3n2)cc1 ZINC000000151230 181095702 /nfs/dbraw/zinc/09/57/02/181095702.db2.gz IYHNIVDOVYJXSU-UHFFFAOYSA-N 0 0 220.235 2.268 50 30 BEEARN N#Cc1ccc(-c2csc(N)n2)cc1 ZINC000002455283 181095745 /nfs/dbraw/zinc/09/57/45/181095745.db2.gz KKMZKOIZTSRIEM-UHFFFAOYSA-N 0 0 201.254 2.264 50 30 BEEARN N#Cc1ccc(-c2nc(-c3ccncc3)no2)nc1 ZINC000225386962 181095871 /nfs/dbraw/zinc/09/58/71/181095871.db2.gz USDNQYXIRADJDE-UHFFFAOYSA-N 0 0 249.233 2.065 50 30 BEEARN N#Cc1ccc(C(=O)CCC2OCCCO2)cc1 ZINC000002581261 181097095 /nfs/dbraw/zinc/09/70/95/181097095.db2.gz SCWUNZOODGSQCA-UHFFFAOYSA-N 0 0 245.278 2.284 50 30 BEEARN N#Cc1ccc(C(=O)NCc2ccccc2)cc1 ZINC000006790152 181099874 /nfs/dbraw/zinc/09/98/74/181099874.db2.gz 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2.497 50 30 BEEARN N#Cc1ccc2[nH]c(-c3ccc(CO)o3)nc2c1 ZINC000067805953 181131782 /nfs/dbraw/zinc/13/17/82/181131782.db2.gz ZJXHSNUJSOCAEC-UHFFFAOYSA-N 0 0 239.234 2.187 50 30 BEEARN N#Cc1cccc(C(=O)NCc2ccco2)c1 ZINC000008180815 181136308 /nfs/dbraw/zinc/13/63/08/181136308.db2.gz GUSNUBZVXMNRLD-UHFFFAOYSA-N 0 0 226.235 2.081 50 30 BEEARN N#Cc1cccc(NC(=O)C2CCC2)c1 ZINC000003221963 181140190 /nfs/dbraw/zinc/14/01/90/181140190.db2.gz VYVJELKCSROAJJ-UHFFFAOYSA-N 0 0 200.241 2.297 50 30 BEEARN N#Cc1ccccc1OCC(F)(F)F ZINC000012398532 181149404 /nfs/dbraw/zinc/14/94/04/181149404.db2.gz OESUQEWLLMDSDL-UHFFFAOYSA-N 0 0 201.147 2.499 50 30 BEEARN N#Cc1cccnc1N1C[C@@H]2CC=CC[C@@H]2C1 ZINC000095403294 181152019 /nfs/dbraw/zinc/15/20/19/181152019.db2.gz AUHULGDVTBEKKV-BETUJISGSA-N 0 0 225.295 2.356 50 30 BEEARN N#Cc1ccsc1NC(=O)c1ccncc1 ZINC000004750225 181161311 /nfs/dbraw/zinc/16/13/11/181161311.db2.gz OBYCSFJXZAWLES-UHFFFAOYSA-N 0 0 229.264 2.267 50 30 BEEARN N#Cc1cnc(N[C@H]2CC23CC3)c(F)c1 ZINC000335113423 181163092 /nfs/dbraw/zinc/16/30/92/181163092.db2.gz SNTFFYRIFCDLED-VIFPVBQESA-N 0 0 203.220 2.057 50 30 BEEARN N#Cc1cnn2c1N[C@H](C(F)F)C[C@@H]2C(F)F ZINC000002784644 181165689 /nfs/dbraw/zinc/16/56/89/181165689.db2.gz DCJPMFYUDGOUJT-NTSWFWBYSA-N 0 0 248.183 2.010 50 30 BEEARN N#Cc1nc2ccc([N+](=O)[O-])cc2s1 ZINC000039118143 181169056 /nfs/dbraw/zinc/16/90/56/181169056.db2.gz HBTRWBUZKBTJBI-UHFFFAOYSA-N 0 0 205.198 2.076 50 30 BEEARN N#Cc1ncccc1-c1ccc(CO)cc1 ZINC000095495521 181170831 /nfs/dbraw/zinc/17/08/31/181170831.db2.gz KOZHHPNPJLOFKM-UHFFFAOYSA-N 0 0 210.236 2.113 50 30 BEEARN N#Cc1n[nH]nc1-c1c(F)cccc1Cl ZINC000005323090 181167467 /nfs/dbraw/zinc/16/74/67/181167467.db2.gz NAFZWDIEWCHGLA-UHFFFAOYSA-N 0 0 222.610 2.136 50 30 BEEARN CC[C@H](O)C#C[C@@]1(C)CCCC(C)(C)O1 ZINC000003881855 355350627 /nfs/dbraw/zinc/35/06/27/355350627.db2.gz UFKBZKNMUMXNIU-WCQYABFASA-N 0 0 210.317 2.499 50 30 biogenic BEEARN C#C[C@](O)(c1ccccc1)C(F)(F)F ZINC000004270000 355353602 /nfs/dbraw/zinc/35/36/02/355353602.db2.gz WWIJKFJKIOQDKI-VIFPVBQESA-N 0 0 200.159 2.070 50 30 BEEARN C=C(C)c1nc(C#N)c(NC[C@H]2CCCO2)o1 ZINC000008916888 355748592 /nfs/dbraw/zinc/74/85/92/355748592.db2.gz PZALMPYCZGKLAG-SECBINFHSA-N 0 0 233.271 2.170 50 30 BEEARN C=CCSc1nc(C)c(CC=C)c(=O)[nH]1 ZINC000008762681 355729279 /nfs/dbraw/zinc/72/92/79/355729279.db2.gz QKOBFNINEWREKY-UHFFFAOYSA-N 0 0 222.313 2.085 50 30 BEEARN C=C(C)C(=O)Nc1ccsc1C(=O)OC ZINC000001383257 355905099 /nfs/dbraw/zinc/90/50/99/355905099.db2.gz PIDHDWIRRAUHLF-UHFFFAOYSA-N 0 0 225.269 2.049 50 30 BEEARN Cc1ccc(NC(=O)CSCC#N)cc1 ZINC000002332609 355937989 /nfs/dbraw/zinc/93/79/89/355937989.db2.gz NFWVZDLIBRAWKZ-UHFFFAOYSA-N 0 0 220.297 2.190 50 30 BEEARN C#C[C@](C)(O)CCc1ccc(OC)cc1 ZINC000000112581 355891933 /nfs/dbraw/zinc/89/19/33/355891933.db2.gz IQYKMHXFGUOKBB-ZDUSSCGKSA-N 0 0 204.269 2.012 50 30 BEEARN C=CCc1cc(C(=O)N2CCCC2)ccc1O ZINC000000312762 355894760 /nfs/dbraw/zinc/89/47/60/355894760.db2.gz 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2.175 50 30 BEEARN C=C1CCCN(C(=O)Cc2c(C)noc2C)C1 ZINC000618254344 356470386 /nfs/dbraw/zinc/47/03/86/356470386.db2.gz ZDFXDYKIJNMOBH-UHFFFAOYSA-N 0 0 234.299 2.013 50 30 BEEARN CC[C@@H](C)NC(=O)c1cccc(C#N)c1 ZINC000019485708 356504292 /nfs/dbraw/zinc/50/42/92/356504292.db2.gz GCELULGEEVODGM-SECBINFHSA-N 0 0 202.257 2.087 50 30 BEEARN CCCn1ncnc1-c1cccc(C#N)c1 ZINC000085264976 538538914 /nfs/dbraw/zinc/53/89/14/538538914.db2.gz VMUPTGIUDPHJHZ-UHFFFAOYSA-N 0 0 212.256 2.227 50 30 BEEARN COC(=O)[C@@]1(C)O[C@]1(C)c1ccccc1F ZINC000085657963 538543835 /nfs/dbraw/zinc/54/38/35/538543835.db2.gz QQDBBXUFSQHKAC-VXGBXAGGSA-N 0 0 224.231 2.003 50 30 BEEARN CCOC(=O)[C@]1(CC)O[C@]1(C)C(C)C ZINC000086166101 538551254 /nfs/dbraw/zinc/55/12/54/538551254.db2.gz HMBQFCJPPAEBIC-MNOVXSKESA-N 0 0 200.278 2.143 50 30 BEEARN CCOC(=O)[C@]1(CC)O[C@@]1(C)C(C)C ZINC000086166105 538552214 /nfs/dbraw/zinc/55/22/14/538552214.db2.gz HMBQFCJPPAEBIC-QWRGUYRKSA-N 0 0 200.278 2.143 50 30 BEEARN N#CC1CCN(C(=O)[C@H]2C[C@@H]2c2ccco2)CC1 ZINC000095957145 538609020 /nfs/dbraw/zinc/60/90/20/538609020.db2.gz KERNAWSWFRDKMD-RYUDHWBXSA-N 0 0 244.294 2.145 50 30 BEEARN Cc1nc(N(C)C)c(C#N)c(C)c1Cl ZINC000035326351 357166870 /nfs/dbraw/zinc/16/68/70/357166870.db2.gz MGVHOYBAOLXFNR-UHFFFAOYSA-N 0 0 209.680 2.290 50 30 BEEARN CC(=O)C1=C(C)N(C)C(=O)N[C@@H]1c1ccccc1 ZINC000006272813 357239692 /nfs/dbraw/zinc/23/96/92/357239692.db2.gz HFCJRRRWKUNNFC-CYBMUJFWSA-N 0 0 244.294 2.246 50 30 BEEARN CC(C)(C)OC(=O)NCCCCCC=O ZINC000038997342 357332109 /nfs/dbraw/zinc/33/21/09/357332109.db2.gz VLXBTPVTHZTXBN-UHFFFAOYSA-N 0 0 215.293 2.270 50 30 BEEARN CC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1 ZINC000002504831 357336680 /nfs/dbraw/zinc/33/66/80/357336680.db2.gz AYHWQTQILBGWRN-SNVBAGLBSA-N 0 0 228.313 2.499 50 30 BEEARN C=CCCC(=O)NC[C@@](C)(O)c1cccs1 ZINC000077181412 358094392 /nfs/dbraw/zinc/09/43/92/358094392.db2.gz UPHDOOGHGXXDFE-GFCCVEGCSA-N 0 0 239.340 2.038 50 30 BEEARN C[C@@H](c1cc(F)ccc1F)N(C)CC#N ZINC000052075250 358145971 /nfs/dbraw/zinc/14/59/71/358145971.db2.gz GYUPZZDRUKDFHE-QMMMGPOBSA-N 0 0 210.227 2.481 50 30 BEEARN C=CCc1cc(OC)c(OC)c(OC)c1OC ZINC000014764651 358433270 /nfs/dbraw/zinc/43/32/70/358433270.db2.gz HRAXJWRHSUTMCS-UHFFFAOYSA-N 0 0 238.283 2.450 50 30 endogenous,in-man BEEARN Cc1nn(-c2cccc(C)c2C)c(N)c1C#N ZINC000604941612 359484032 /nfs/dbraw/zinc/48/40/32/359484032.db2.gz YMIVAHHXBWINDW-UHFFFAOYSA-N 0 0 226.283 2.251 50 30 BEEARN C=CCn1c2ccc(C(=O)OC)cc2sc1=N ZINC000100968557 219860485 /nfs/dbraw/zinc/86/04/85/219860485.db2.gz ZOJLPQPDYFAYKL-UHFFFAOYSA-N 0 0 248.307 2.155 50 30 BEEARN COc1nccc(C(F)(F)F)c1CC#N ZINC000238422917 361034804 /nfs/dbraw/zinc/03/48/04/361034804.db2.gz IMOAXTRBOSEPJU-UHFFFAOYSA-N 0 0 216.162 2.175 50 30 BEEARN C#C[C@]1(O)CCCC2=CC(=NO)CC[C@@]21C ZINC000252616783 364089532 /nfs/dbraw/zinc/08/95/32/364089532.db2.gz KFGRUNIFDVRGME-STQMWFEESA-N 0 0 219.284 2.091 50 30 BEEARN NC(=S)NN=C/C=C/c1c[nH]c2ccccc12 ZINC000252617116 364090799 /nfs/dbraw/zinc/09/07/99/364090799.db2.gz KMQOBAXWHFACLL-IRCGWLGXSA-N 0 0 244.323 2.000 50 30 BEEARN CN(C)/C=C/C(=O)c1cc(F)ccc1F ZINC000080271622 541357698 /nfs/dbraw/zinc/35/76/98/541357698.db2.gz DZCUWMPDPKRTND-AATRIKPKSA-N 0 0 211.211 2.223 50 30 BEEARN c1ccc2c(c1)cnnc2N=NCc1ccncc1 ZINC000252639244 364683362 /nfs/dbraw/zinc/68/33/62/364683362.db2.gz YINTUGUZCWKXEU-UHFFFAOYSA-N 0 0 249.277 2.471 50 30 BEEARN Cc1csc([C@H](C#N)C(=O)c2ccncc2)n1 ZINC000002444319 370871982 /nfs/dbraw/zinc/87/19/82/370871982.db2.gz IYNXXGFYAYCLRB-SNVBAGLBSA-N 0 0 243.291 2.337 50 30 BEEARN N#CC1(C#N)[C@@H]2/C=C\C=C/C/C=C\[C@@H]2C1(C#N)C#N ZINC000101137841 368406370 /nfs/dbraw/zinc/40/63/70/368406370.db2.gz VAGZSGUNFSKNMU-LUBVTFINSA-N 0 0 246.273 2.372 50 30 BEEARN CCc1c(C)[nH]c2c1C(=NOC(C)=O)CCC2 ZINC000253390470 368943796 /nfs/dbraw/zinc/94/37/96/368943796.db2.gz KCYATSUXSARDGX-UHFFFAOYSA-N 0 0 234.299 2.489 50 30 BEEARN Cc1[nH]c(CN(C)Cc2cscn2)cc1C#N ZINC000584891568 369038318 /nfs/dbraw/zinc/03/83/18/369038318.db2.gz XLEQMOOAKFHABD-UHFFFAOYSA-N 0 0 246.339 2.283 50 30 BEEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1cc(C)n(C)n1 ZINC000620312905 369827787 /nfs/dbraw/zinc/82/77/87/369827787.db2.gz QYSDXZBFWRECCY-TXEJJXNPSA-N 0 0 245.326 2.052 50 30 BEEARN Cc1cc(C)n(Cc2ccc(C#N)cc2)n1 ZINC000008730525 370361678 /nfs/dbraw/zinc/36/16/78/370361678.db2.gz MOQNDLNRSNAVGS-UHFFFAOYSA-N 0 0 211.268 2.420 50 30 BEEARN C[C@@H](/C=N/O)Cc1ccc2c(c1)OCO2 ZINC000013147414 371016801 /nfs/dbraw/zinc/01/68/01/371016801.db2.gz ISLHQWBNLXYVQG-OPYOOOJUSA-N 0 0 207.229 2.054 50 30 in-vitro BEEARN CN(Cc1ccco1)C(=O)C#Cc1ccccc1 ZINC000080491270 371286101 /nfs/dbraw/zinc/28/61/01/371286101.db2.gz OYAPJMIFUQAWET-UHFFFAOYSA-N 0 0 239.274 2.290 50 30 BEEARN C[C@@H](C#N)OC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000029644173 371793845 /nfs/dbraw/zinc/79/38/45/371793845.db2.gz SAOSSFHUPOLPHM-LAHYYIKRSA-N 0 0 244.294 2.221 50 30 BEEARN Cc1cc(CN(C)Cc2ccccc2C#N)no1 ZINC000029727644 371805253 /nfs/dbraw/zinc/80/52/53/371805253.db2.gz UCYFKLXPDBPQOV-UHFFFAOYSA-N 0 0 241.294 2.487 50 30 BEEARN CSc1ncc(C#N)c(NC2CCCC2)n1 ZINC000031773364 372106563 /nfs/dbraw/zinc/10/65/63/372106563.db2.gz HJEICQFETFKTLG-UHFFFAOYSA-N 0 0 234.328 2.425 50 30 BEEARN COP(=O)(Cc1ccoc1C#N)OC ZINC000031830376 372116946 /nfs/dbraw/zinc/11/69/46/372116946.db2.gz DWMZBQHSCHXFAT-UHFFFAOYSA-N 0 0 215.145 2.137 50 30 BEEARN CCCc1c(C)nn(C(=O)CC#N)c1C ZINC000004060712 372127226 /nfs/dbraw/zinc/12/72/26/372127226.db2.gz YGAQXLDERFNICJ-UHFFFAOYSA-N 0 0 205.261 2.006 50 30 BEEARN Cc1ccc([N+](=O)[O-])c(C)c1NC(=O)CC#N ZINC000521859946 259553872 /nfs/dbraw/zinc/55/38/72/259553872.db2.gz BZWJBMSQUNZRDI-UHFFFAOYSA-N 0 0 233.227 2.064 50 30 BEEARN CCc1[nH]c(=O)c(C#N)c2c1CSC(C)(C)C2 ZINC000008772681 372893060 /nfs/dbraw/zinc/89/30/60/372893060.db2.gz FCSUVJWYIHCWKI-UHFFFAOYSA-N 0 0 248.351 2.377 50 30 BEEARN NC(=O)c1ccccc1/N=C/c1ccco1 ZINC000000297505 205553459 /nfs/dbraw/zinc/55/34/59/205553459.db2.gz DQMPFHBUCPAVHP-RIYZIHGNSA-N 0 0 214.224 2.129 50 30 BEEARN C=C(C)CN(CC)C(=O)c1snnc1CC ZINC000042034617 205818998 /nfs/dbraw/zinc/81/89/98/205818998.db2.gz VEGVXYUYLNPQRJ-UHFFFAOYSA-N 0 0 239.344 2.139 50 30 BEEARN O=C(NCC[C@@H]1CC[C@@H]2O[C@@H]2C1)c1ccccc1 ZINC000004532367 182200339 /nfs/dbraw/zinc/20/03/39/182200339.db2.gz JOWQMJSZCXFJIP-FPMFFAJLSA-N 0 0 245.322 2.374 50 30 BEEARN CCOC(=O)/C(C(C)=O)=C1/SC[C@@H](C)S1 ZINC000015219627 170181490 /nfs/dbraw/zinc/18/14/90/170181490.db2.gz LOZGHGCWCNFEIM-RQZHNGGBSA-N 0 0 246.353 2.219 50 30 BEEARN O=C(OC[C@H]1CO1)C12CC3CC(CC(C3)C1)C2 ZINC000000501347 182604402 /nfs/dbraw/zinc/60/44/02/182604402.db2.gz XRPFMOJFRSRILA-KIPDHUPVSA-N 0 0 236.311 2.145 50 30 BEEARN O=C(c1n[nH]cc1-c1ccc(Cl)cc1)[C@H]1CO1 ZINC000013142178 182706712 /nfs/dbraw/zinc/70/67/12/182706712.db2.gz HBRHHXUHLIMLNW-SNVBAGLBSA-N 0 0 248.669 2.312 50 30 BEEARN CCCCS(=O)(=O)OCC(C)(C)C ZINC000002165062 168928260 /nfs/dbraw/zinc/92/82/60/168928260.db2.gz WVASOMRMEPRQPM-UHFFFAOYSA-N 0 0 208.323 2.179 50 30 BEEARN OCC#Cc1ncc(C(F)(F)F)cc1Cl ZINC000006925603 183033519 /nfs/dbraw/zinc/03/35/19/183033519.db2.gz RRZNCZWASLQMPN-UHFFFAOYSA-N 0 0 235.592 2.098 50 30 BEEARN CCCN(CC#N)C(=O)c1ccc2c(c1)COC2 ZINC000064489840 169091459 /nfs/dbraw/zinc/09/14/59/169091459.db2.gz OYTITSGTXLOBNS-UHFFFAOYSA-N 0 0 244.294 2.093 50 30 BEEARN Oc1ccc(CN=Nc2nccnc2Cl)cc1 ZINC000004947201 183267268 /nfs/dbraw/zinc/26/72/68/183267268.db2.gz AGLWYFYYLJIZHI-VIZOYTHASA-N 0 0 248.673 2.282 50 30 BEEARN Oc1ccccc1CN=Nc1ccc(Cl)nn1 ZINC000004192883 183299342 /nfs/dbraw/zinc/29/93/42/183299342.db2.gz NDNNYDRNWPISJA-NTUHNPAUSA-N 0 0 248.673 2.282 50 30 BEEARN CCCSc1nnc(/N=C/N(C)C)s1 ZINC000004401001 169341815 /nfs/dbraw/zinc/34/18/15/169341815.db2.gz KSQZQSOAQUGMQZ-RMKNXTFCSA-N 0 0 230.362 2.262 50 30 BEEARN CCCc1nc(SCCC#N)nn1CCC#N ZINC000069560879 169592896 /nfs/dbraw/zinc/59/28/96/169592896.db2.gz YTDHHCPZMXKARD-UHFFFAOYSA-N 0 0 249.343 2.150 50 30 BEEARN N#C[C@H](c1ccccn1)c1ccc(Cl)nn1 ZINC000000169585 383839376 /nfs/dbraw/zinc/83/93/76/383839376.db2.gz QRUUQMRAWJZDCW-MRVPVSSYSA-N 0 0 230.658 2.180 50 30 BEEARN CCCCOC[C@@H]1O[C@H]1COCCCC ZINC000001632775 383915248 /nfs/dbraw/zinc/91/52/48/383915248.db2.gz GJMABWSVXMWFDE-RYUDHWBXSA-N 0 0 216.321 2.387 50 30 BEEARN CCN(CC#N)Cc1ccc(F)c(C)c1 ZINC000092398885 383970935 /nfs/dbraw/zinc/97/09/35/383970935.db2.gz KQNVGEWFVTUERV-UHFFFAOYSA-N 0 0 206.264 2.480 50 30 BEEARN O=CC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000002530886 383972006 /nfs/dbraw/zinc/97/20/06/383972006.db2.gz BQFRALWVZATVGY-UHFFFAOYSA-N 0 0 230.054 2.356 50 30 BEEARN FC(F)C(F)(F)OCC(F)(F)F ZINC000002560091 383975676 /nfs/dbraw/zinc/97/56/76/383975676.db2.gz CWIFAKBLLXGZIC-UHFFFAOYSA-N 0 0 200.053 2.423 50 30 BEEARN C=CCNc1c2ccccc2oc(=O)c1[N+](=O)[O-] ZINC000003895932 384033460 /nfs/dbraw/zinc/03/34/60/384033460.db2.gz WSCNXEOJFHGSDD-UHFFFAOYSA-N 0 0 246.222 2.299 50 30 BEEARN C[C@H](Cc1ccccc1)C(=O)NC1(C#N)CCC1 ZINC000071899402 384041875 /nfs/dbraw/zinc/04/18/75/384041875.db2.gz FCGZBIYSQXQNJI-GFCCVEGCSA-N 0 0 242.322 2.428 50 30 BEEARN C=CCc1cc(C(=O)OCC)ccc1O ZINC000039191278 384108639 /nfs/dbraw/zinc/10/86/39/384108639.db2.gz SVHOXRFBCFZGAD-UHFFFAOYSA-N 0 0 206.241 2.297 50 30 BEEARN CCN(CC)c1ccc(NC(=O)CC#N)cc1 ZINC000005393323 384110966 /nfs/dbraw/zinc/11/09/66/384110966.db2.gz MXLSVDPGKQISAV-UHFFFAOYSA-N 0 0 231.299 2.385 50 30 BEEARN CSC(=N)NN=C(C)c1ccccc1 ZINC000005494485 384119065 /nfs/dbraw/zinc/11/90/65/384119065.db2.gz DVVVZOBYOOTDAM-XYOKQWHBSA-N 0 0 207.302 2.088 50 30 BEEARN Cc1nc(C#N)c(NCc2ccccc2)o1 ZINC000000374188 384149227 /nfs/dbraw/zinc/14/92/27/384149227.db2.gz UDTXFKKKCBEKEV-UHFFFAOYSA-N 0 0 213.240 2.467 50 30 BEEARN CCc1ccc(CCN(C)CC#N)cc1 ZINC000071909005 384155538 /nfs/dbraw/zinc/15/55/38/384155538.db2.gz ROOBDLOIPXAYSO-UHFFFAOYSA-N 0 0 202.301 2.247 50 30 BEEARN O/N=C/c1ccc(Br)cc1 ZINC000006888997 384172050 /nfs/dbraw/zinc/17/20/50/384172050.db2.gz UIIZGAXKZZRCBN-WEVVVXLNSA-N 0 0 200.035 2.257 50 30 BEEARN CCO/N=C1\CC(C)(C)Cc2nc(N)sc21 ZINC000006709351 384164515 /nfs/dbraw/zinc/16/45/15/384164515.db2.gz HOQDMDHFRAIQFJ-RIYZIHGNSA-N 0 0 239.344 2.438 50 30 BEEARN O/N=C/c1ccccc1I ZINC000004592022 384238997 /nfs/dbraw/zinc/23/89/97/384238997.db2.gz GMTNHHUZFYASKV-WEVVVXLNSA-N 0 0 247.035 2.099 50 30 BEEARN CCCC(NC)=C1C(=O)CC(C)(C)CC1=O ZINC000100319301 384277442 /nfs/dbraw/zinc/27/74/42/384277442.db2.gz YFLALRCUULKHTQ-UHFFFAOYSA-N 0 0 223.316 2.218 50 30 BEEARN CC1(C)Cc2ccccc2C(/C=N\O)=N1 ZINC000012416834 384318695 /nfs/dbraw/zinc/31/86/95/384318695.db2.gz IFLDNXUVZGBOPH-JYRVWZFOSA-N 0 0 202.257 2.270 50 30 BEEARN CC(=O)N[C@@]1(C)CC[C@@H](C(C)(C)C#N)C1 ZINC000000093493 384319653 /nfs/dbraw/zinc/31/96/53/384319653.db2.gz RWTOSKRDSSDWMN-PWSUYJOCSA-N 0 0 208.305 2.231 50 30 BEEARN CC#CCNc1ccc(F)c(NC(=O)OC)c1 ZINC000097034871 384293874 /nfs/dbraw/zinc/29/38/74/384293874.db2.gz TUJDUQYEOFPVOT-UHFFFAOYSA-N 0 0 236.246 2.439 50 30 BEEARN CNOC(=O)/N=C(\CSC)C(C)(C)C ZINC000043763870 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C=C(Br)CN1C[C@@H](C)OCC1(C)C ZINC000091089179 187534246 /nfs/dbraw/zinc/53/42/46/187534246.db2.gz JSEUDVKIPZJSFL-SECBINFHSA-N 0 0 248.164 2.394 50 30 BEEARN CC#CCSCc1noc(C2CC2)n1 ZINC000097144891 187536393 /nfs/dbraw/zinc/53/63/93/187536393.db2.gz UNMBJYDSQHMYRH-UHFFFAOYSA-N 0 0 208.286 2.204 50 30 BEEARN C#CCN1C(=O)S/C(=C/c2ccc(C)o2)C1=O ZINC000012406984 187537645 /nfs/dbraw/zinc/53/76/45/187537645.db2.gz KOANHMWSNHQBBQ-JXMROGBWSA-N 0 0 247.275 2.258 50 30 BEEARN C#CCNC(=O)NCCc1ccc(C(C)C)cc1 ZINC000040024096 352592720 /nfs/dbraw/zinc/59/27/20/352592720.db2.gz CJBQEDAGVJXFKO-UHFFFAOYSA-N 0 0 244.338 2.285 50 30 BEEARN Cc1nn(C)c(C)c1C(=O)/C=C\c1cccnc1 ZINC000096180068 187755138 /nfs/dbraw/zinc/75/51/38/187755138.db2.gz WLDYKMWJZXETSY-SREVYHEPSA-N 0 0 241.294 2.328 50 30 BEEARN C#CCOC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000043830480 352641988 /nfs/dbraw/zinc/64/19/88/352641988.db2.gz BDDNPHOMXFFAAI-UHFFFAOYSA-N 0 0 239.315 2.036 50 30 BEEARN C=C1C(=O)O[C@H]2CC3=CCC[C@@H](C)[C@@]3(C)[C@@H](O)[C@@H]12 ZINC000004082279 187812454 /nfs/dbraw/zinc/81/24/54/187812454.db2.gz YCGJWERFZRIVQQ-FTDPQWIQSA-N 0 0 248.322 2.211 50 30 biogenic BEEARN C#CCCCOC(=O)c1ccc2c(c1)ncn2C ZINC000095452412 187872571 /nfs/dbraw/zinc/87/25/71/187872571.db2.gz DJUMEEXQGIXNCQ-UHFFFAOYSA-N 0 0 242.278 2.144 50 30 BEEARN C#CCn1c(-c2ccccc2)ccc(C#N)c1=O ZINC000001402944 187875939 /nfs/dbraw/zinc/87/59/39/187875939.db2.gz YQHMVRMTTLILGZ-UHFFFAOYSA-N 0 0 234.258 2.020 50 30 BEEARN C=CCn1nnnc1-c1cccc(Cl)c1 ZINC000001384981 188159041 /nfs/dbraw/zinc/15/90/41/188159041.db2.gz ORNHPUUAFWYNHA-UHFFFAOYSA-N 0 0 220.663 2.180 50 30 BEEARN C#CCSc1n[nH]c(-c2ccccc2)n1 ZINC000003135240 188160418 /nfs/dbraw/zinc/16/04/18/188160418.db2.gz BOAHUXKIPLRPJN-UHFFFAOYSA-N 0 0 215.281 2.197 50 30 BEEARN C=C[C@@H]1OC[C@@]2(CO)[C@H](C)C=C(C)[C@@H]1[C@H]2C ZINC000004026517 188160655 /nfs/dbraw/zinc/16/06/55/188160655.db2.gz IWUQDBGHUILOGW-RGDJUOJXSA-N 0 0 222.328 2.398 50 30 biogenic BEEARN COc1ccc(Br)c(C#N)c1OC ZINC000095495761 188146292 /nfs/dbraw/zinc/14/62/92/188146292.db2.gz NGJUELZZYSTFBR-UHFFFAOYSA-N 0 0 242.072 2.338 50 30 BEEARN C=C(C)[C@H]1CC=C(C)/C(=N\NC(N)=S)C1 ZINC000100006852 188149599 /nfs/dbraw/zinc/14/95/99/188149599.db2.gz LAOALZFUXNCQTI-FWSONLODSA-N 0 0 223.345 2.108 50 30 BEEARN C#CCSc1nc(C)cc(C)c1C#N ZINC000002981314 188180616 /nfs/dbraw/zinc/18/06/16/188180616.db2.gz MTURAPUSVBOQRX-UHFFFAOYSA-N 0 0 202.282 2.295 50 30 BEEARN C#CCN(CC#CC)C(=O)Nc1ccc(F)cc1 ZINC000096441336 188188091 /nfs/dbraw/zinc/18/80/91/188188091.db2.gz LATHSXYPNNQRIN-UHFFFAOYSA-N 0 0 244.269 2.316 50 30 BEEARN C=CCSCCNc1ncc(Cl)cn1 ZINC000096449394 188189012 /nfs/dbraw/zinc/18/90/12/188189012.db2.gz QJWFTKWFHTXZHO-UHFFFAOYSA-N 0 0 229.736 2.461 50 30 BEEARN COc1cccc(C#CCOC(=O)[C@H]2C[C@H]2C)c1 ZINC000072295170 353271973 /nfs/dbraw/zinc/27/19/73/353271973.db2.gz FLYJRNQUUMQLKO-RISCZKNCSA-N 0 0 244.290 2.246 50 30 BEEARN C=C(C)COc1cc(Cl)ccc1C(N)=O ZINC000049462312 188218922 /nfs/dbraw/zinc/21/89/22/188218922.db2.gz NXKAQQWESINVTP-UHFFFAOYSA-N 0 0 225.675 2.394 50 30 BEEARN C=CC[C@H](C)NC(=O)N[C@@H](C)C1CCOCC1 ZINC000097015994 188223620 /nfs/dbraw/zinc/22/36/20/188223620.db2.gz ZSMBTAVDVHNWFM-QWRGUYRKSA-N 0 0 240.347 2.065 50 30 BEEARN C#CC[C@@H](C)OC(=O)c1ccc(C(C)=O)cc1 ZINC000097084286 188223634 /nfs/dbraw/zinc/22/36/34/188223634.db2.gz GBUYKZTWPPXQGW-SNVBAGLBSA-N 0 0 230.263 2.458 50 30 BEEARN CC#CCn1ccc2cc(OC)c(F)cc2c1=O ZINC000097144643 188224620 /nfs/dbraw/zinc/22/46/20/188224620.db2.gz BMCFMVAQDLKAON-UHFFFAOYSA-N 0 0 245.253 2.173 50 30 BEEARN C#C[C@@H](C)OC(=O)c1ccc(N(CC)CC)nc1 ZINC000097164170 188224633 /nfs/dbraw/zinc/22/46/33/188224633.db2.gz RZTHHEWRKZVROO-LLVKDONJSA-N 0 0 246.310 2.106 50 30 BEEARN C=CCn1c(=S)[nH]nc1[C@H](O)c1ccccc1 ZINC000000056375 188224955 /nfs/dbraw/zinc/22/49/55/188224955.db2.gz LHCIBNVRPCQANT-SNVBAGLBSA-N 0 0 247.323 2.208 50 30 BEEARN C=CCn1c2nc3ccccc3n2c(=O)cc1C ZINC000013637007 188225565 /nfs/dbraw/zinc/22/55/65/188225565.db2.gz FQMYNKCFGYEASI-UHFFFAOYSA-N 0 0 239.278 2.144 50 30 BEEARN C=C(C)C(=O)Nc1cccc([N+](=O)[O-])c1 ZINC000001387690 188225572 /nfs/dbraw/zinc/22/55/72/188225572.db2.gz YBNBUAMVPCWORM-UHFFFAOYSA-N 0 0 206.201 2.109 50 30 BEEARN C#CCNC(=O)N1C[C@H](C)Cc2ccccc21 ZINC000075128047 353310403 /nfs/dbraw/zinc/31/04/03/353310403.db2.gz CKEXAPBHZBJBOO-LLVKDONJSA-N 0 0 228.295 2.028 50 30 BEEARN C=CCSCC(=O)N[C@@H](C)c1nccs1 ZINC000084667935 538114745 /nfs/dbraw/zinc/11/47/45/538114745.db2.gz OJWDIZYODSWPLL-QMMMGPOBSA-N 0 0 242.369 2.240 50 30 BEEARN C=C(C)C(=O)Nc1ccc(N(C)C)cc1 ZINC000001387685 353335519 /nfs/dbraw/zinc/33/55/19/353335519.db2.gz LHNMCWVJLLAVCZ-UHFFFAOYSA-N 0 0 204.273 2.267 50 30 BEEARN C=CCNC(=O)Nc1ccc(OC)cc1OC ZINC000006453974 166380713 /nfs/dbraw/zinc/38/07/13/166380713.db2.gz LJPZZBZZGHOEBA-UHFFFAOYSA-N 0 0 236.271 2.011 50 30 BEEARN C=CCNC(=O)Nc1cc(OC)ccc1OC ZINC000002172075 166380736 /nfs/dbraw/zinc/38/07/36/166380736.db2.gz APOWEVDPWFFELD-UHFFFAOYSA-N 0 0 236.271 2.011 50 30 BEEARN CC(C)(C)C(=O)NOC(=O)c1ccc(F)cc1 ZINC000001395532 353372174 /nfs/dbraw/zinc/37/21/74/353372174.db2.gz GOGPTJWNCOUGBZ-UHFFFAOYSA-N 0 0 239.246 2.060 50 30 BEEARN C#CCNC(=O)c1cc(Cl)ccc1Cl ZINC000022761535 188414908 /nfs/dbraw/zinc/41/49/08/188414908.db2.gz QEKUWYXJRYUJHY-UHFFFAOYSA-N 0 0 228.078 2.356 50 30 BEEARN Cc1nccn1CC#Cc1ccc(F)cc1 ZINC000095990940 353603664 /nfs/dbraw/zinc/60/36/64/353603664.db2.gz JKKOFULSMDZCDQ-UHFFFAOYSA-N 0 0 214.243 2.382 50 30 BEEARN N#CCCn1cnc(-c2ccc([N+](=O)[O-])cc2)c1 ZINC000004730127 188514827 /nfs/dbraw/zinc/51/48/27/188514827.db2.gz WAJCOQMSXUUFFR-UHFFFAOYSA-N 0 0 242.238 2.372 50 30 BEEARN O=C1C2=C(CCC2)C(=O)[C@@]23C[C@@]12CCC3 ZINC000045071061 188507456 /nfs/dbraw/zinc/50/74/56/188507456.db2.gz VXIDGKSVYJNMLV-BETUJISGSA-N 0 0 202.253 2.179 50 30 BEEARN N#CC1(c2cccc(Br)n2)CC1 ZINC000095642750 181032146 /nfs/dbraw/zinc/03/21/46/181032146.db2.gz UNCKVSPYCDOOSJ-UHFFFAOYSA-N 0 0 223.073 2.399 50 30 BEEARN N#CC(=O)Nc1cc(Cl)ccc1Cl ZINC000101018546 181025921 /nfs/dbraw/zinc/02/59/21/181025921.db2.gz LHYLXLQMXRHRLK-UHFFFAOYSA-N 0 0 215.039 2.455 50 30 BEEARN C#CCOc1ccc(/C=C2/C(=O)ON=C2C)cc1 ZINC000100891985 188517121 /nfs/dbraw/zinc/51/71/21/188517121.db2.gz RSJXZTLNYVBXRB-UKTHLTGXSA-N 0 0 241.246 2.015 50 30 BEEARN N#CCC(=O)Nc1cccc2ncccc21 ZINC000006603007 181033993 /nfs/dbraw/zinc/03/39/93/181033993.db2.gz MGRAYVOAHKUDQF-UHFFFAOYSA-N 0 0 211.224 2.087 50 30 BEEARN N#CCN(C(=O)c1ccc(Cl)cc1)C1CC1 ZINC000057524727 181039448 /nfs/dbraw/zinc/03/94/48/181039448.db2.gz HXCQSCYCADAYNA-UHFFFAOYSA-N 0 0 234.686 2.468 50 30 BEEARN N#CCCN(Cc1ccncc1)CC1CC1 ZINC000084615140 181037602 /nfs/dbraw/zinc/03/76/02/181037602.db2.gz GWKNNBMMGKQAHQ-UHFFFAOYSA-N 0 0 215.300 2.207 50 30 BEEARN N#CCN(C(=O)c1ccccc1Cl)C1CC1 ZINC000057524721 181039497 /nfs/dbraw/zinc/03/94/97/181039497.db2.gz VPOXPXSUEGEJRL-UHFFFAOYSA-N 0 0 234.686 2.468 50 30 BEEARN N#CC[C@H]1CCC(=O)N1Cc1ccccc1 ZINC000002569599 181046235 /nfs/dbraw/zinc/04/62/35/181046235.db2.gz ALFHJBBHXKYUNR-GFCCVEGCSA-N 0 0 214.268 2.091 50 30 BEEARN C=CCCC(=O)Nc1ccc(CO)cc1 ZINC000082878818 188536301 /nfs/dbraw/zinc/53/63/01/188536301.db2.gz SUWHXWJKJNQXNH-UHFFFAOYSA-N 0 0 205.257 2.084 50 30 BEEARN N#CCc1nnc(-c2ccccc2)s1 ZINC000007699131 181049468 /nfs/dbraw/zinc/04/94/68/181049468.db2.gz RAGGUUNNCKDMGE-UHFFFAOYSA-N 0 0 201.254 2.271 50 30 BEEARN N#CCc1nc(-c2ccccn2)cs1 ZINC000019477045 181050082 /nfs/dbraw/zinc/05/00/82/181050082.db2.gz QTYMBXHCKHKRGR-UHFFFAOYSA-N 0 0 201.254 2.271 50 30 BEEARN N#CCn1c2ccccc2nc1C(F)F ZINC000004343085 181050520 /nfs/dbraw/zinc/05/05/20/181050520.db2.gz ZWTHCGLVRYBCFQ-UHFFFAOYSA-N 0 0 207.183 2.497 50 30 BEEARN N#C[C@@H](CO)Cc1ccc(Br)cc1 ZINC000063064130 181054229 /nfs/dbraw/zinc/05/42/29/181054229.db2.gz MRTRLRJFEAWKDS-VIFPVBQESA-N 0 0 240.100 2.124 50 30 BEEARN N#CCc1ccc(NC(=O)c2ccccn2)cc1 ZINC000000037206 181048753 /nfs/dbraw/zinc/04/87/53/181048753.db2.gz XWYKUOGIKZJYKN-UHFFFAOYSA-N 0 0 237.262 2.400 50 30 BEEARN N#Cc1n[nH]c2ccc(Br)cc12 ZINC000014984973 181071855 /nfs/dbraw/zinc/07/18/55/181071855.db2.gz QIULWQLXNFSZJG-UHFFFAOYSA-N 0 0 222.045 2.197 50 30 BEEARN N#C[C@H]1CC(=O)N(c2ccc(F)c(Cl)c2)C1 ZINC000011894279 181068132 /nfs/dbraw/zinc/06/81/32/181068132.db2.gz LGPAFAXFONLPFD-SSDOTTSWSA-N 0 0 238.649 2.356 50 30 BEEARN N#Cc1c(F)cccc1NCCCn1ccnc1 ZINC000015954110 181075824 /nfs/dbraw/zinc/07/58/24/181075824.db2.gz ZJMLDNRAZWLIIK-UHFFFAOYSA-N 0 0 244.273 2.396 50 30 BEEARN N#Cc1cc(Br)ccc1[N+](=O)[O-] ZINC000001558567 181082991 /nfs/dbraw/zinc/08/29/91/181082991.db2.gz LCNNOEPOXHHUQG-UHFFFAOYSA-N 0 0 227.017 2.229 50 30 BEEARN N#Cc1cc(-c2cccc([N+](=O)[O-])c2)no1 ZINC000002310054 181080916 /nfs/dbraw/zinc/08/09/16/181080916.db2.gz KKUYNMSHWRBUIR-UHFFFAOYSA-N 0 0 215.168 2.121 50 30 BEEARN N#Cc1cc(C(=O)Cc2ccccc2)c[nH]1 ZINC000003128157 181083190 /nfs/dbraw/zinc/08/31/90/181083190.db2.gz NASUFSLEJBVBMM-UHFFFAOYSA-N 0 0 210.236 2.312 50 30 BEEARN N#Cc1ccc(Br)c(F)c1N ZINC000169797924 181097025 /nfs/dbraw/zinc/09/70/25/181097025.db2.gz JYLJOBZPUMLBHA-UHFFFAOYSA-N 0 0 215.025 2.042 50 30 BEEARN N#Cc1ccc(C(=O)N2CCCCC2)cc1 ZINC000006401096 181098279 /nfs/dbraw/zinc/09/82/79/181098279.db2.gz GOQGGRLSEMFETA-UHFFFAOYSA-N 0 0 214.268 2.184 50 30 BEEARN N#Cc1ccc(C(=O)NC2CCCC2)cc1 ZINC000003222151 181099744 /nfs/dbraw/zinc/09/97/44/181099744.db2.gz BONBERKBJZCJAS-UHFFFAOYSA-N 0 0 214.268 2.231 50 30 BEEARN N#Cc1ccc(C(=O)NCc2ccco2)cc1 ZINC000003294351 181100753 /nfs/dbraw/zinc/10/07/53/181100753.db2.gz JDXIJMYPWRMXNG-UHFFFAOYSA-N 0 0 226.235 2.081 50 30 BEEARN N#Cc1ccc(NCCc2cccc(O)c2)nc1 ZINC000058216354 181121672 /nfs/dbraw/zinc/12/16/72/181121672.db2.gz XYSIYZMWLSXMRM-UHFFFAOYSA-N 0 0 239.278 2.313 50 30 BEEARN N#Cc1ccc(NCCCO)c(C(F)(F)F)c1 ZINC000077902344 181121718 /nfs/dbraw/zinc/12/17/18/181121718.db2.gz DGWJNTFGYQGPLC-UHFFFAOYSA-N 0 0 244.216 2.371 50 30 BEEARN N#Cc1ccc(N2C(=O)c3ccccc3C2=O)cc1 ZINC000000116487 181114366 /nfs/dbraw/zinc/11/43/66/181114366.db2.gz HJEZSJZFLRHLAP-UHFFFAOYSA-N 0 0 248.241 2.359 50 30 BEEARN N#Cc1ccc(NC(=O)c2ccccn2)cc1 ZINC000008406629 181119078 /nfs/dbraw/zinc/11/90/78/181119078.db2.gz WUYINQBOZASLCM-UHFFFAOYSA-N 0 0 223.235 2.206 50 30 BEEARN N#Cc1ccc(NC(=O)c2cccs2)nc1 ZINC000001406534 181119229 /nfs/dbraw/zinc/11/92/29/181119229.db2.gz TWVAOIBFBFURCZ-UHFFFAOYSA-N 0 0 229.264 2.267 50 30 BEEARN N#Cc1ccc(NCc2nccs2)nc1 ZINC000042338407 181124935 /nfs/dbraw/zinc/12/49/35/181124935.db2.gz OOUFCVDYQSSFNI-UHFFFAOYSA-N 0 0 216.269 2.022 50 30 BEEARN C=CCNC(=O)c1cc(Cl)ccc1F ZINC000032768081 166392238 /nfs/dbraw/zinc/39/22/38/166392238.db2.gz VCOYMBOFXVSCOB-UHFFFAOYSA-N 0 0 213.639 2.395 50 30 BEEARN N#Cc1cccc(C(=O)NCc2ccccc2)c1 ZINC000003518686 181135520 /nfs/dbraw/zinc/13/55/20/181135520.db2.gz UMNVKFMTCUWWLE-UHFFFAOYSA-N 0 0 236.274 2.488 50 30 BEEARN N#Cc1cccc(C(=O)OCc2ccccn2)c1 ZINC000023029216 181136905 /nfs/dbraw/zinc/13/69/05/181136905.db2.gz YBIPWDCZYWFQQM-UHFFFAOYSA-N 0 0 238.246 2.310 50 30 BEEARN N#Cc1ccccc1COC(=O)c1ccccn1 ZINC000003523485 181146647 /nfs/dbraw/zinc/14/66/47/181146647.db2.gz YDAXVFTYSOPWTH-UHFFFAOYSA-N 0 0 238.246 2.310 50 30 BEEARN N#Cc1cccnc1NCCc1ccccn1 ZINC000019422952 181152901 /nfs/dbraw/zinc/15/29/01/181152901.db2.gz QGOCSGHPKDNKIP-UHFFFAOYSA-N 0 0 224.267 2.003 50 30 BEEARN N#Cc1cccnc1Oc1ccc(CO)cc1 ZINC000040418601 181154143 /nfs/dbraw/zinc/15/41/43/181154143.db2.gz KBRVSVXXUMABLL-UHFFFAOYSA-N 0 0 226.235 2.238 50 30 BEEARN N#Cc1cccnc1Oc1ccc2c(c1)OCO2 ZINC000004710808 181154345 /nfs/dbraw/zinc/15/43/45/181154345.db2.gz APIBDRMLSXYGKZ-UHFFFAOYSA-N 0 0 240.218 2.474 50 30 BEEARN N#Cc1ccncc1N[C@@H]1CC[C@@H](F)C1 ZINC000335887072 181159994 /nfs/dbraw/zinc/15/99/94/181159994.db2.gz XZAXRZRPXAZUBA-NXEZZACHSA-N 0 0 205.236 2.256 50 30 BEEARN N#Cc1nc([C@H]2C[C@@H]2c2ccccc2)oc1NN ZINC000095532025 181169729 /nfs/dbraw/zinc/16/97/29/181169729.db2.gz MPERFEDBCKVKFR-ZJUUUORDSA-N 0 0 240.266 2.103 50 30 BEEARN N#Cc1ncc(C(F)(F)C(F)(F)F)cn1 ZINC000169677471 181170821 /nfs/dbraw/zinc/17/08/21/181170821.db2.gz GGNFRHPEYLAGFK-UHFFFAOYSA-N 0 0 223.104 2.002 50 30 BEEARN N#Cc1nccnc1Oc1ccc(F)cc1F ZINC000001383023 181175359 /nfs/dbraw/zinc/17/53/59/181175359.db2.gz WZGAASRNSHMHLH-UHFFFAOYSA-N 0 0 233.177 2.419 50 30 BEEARN N#Cc1sc(N)nc1-c1ccccc1 ZINC000077297038 181178326 /nfs/dbraw/zinc/17/83/26/181178326.db2.gz JHEXUURKXQZMDP-UHFFFAOYSA-N 0 0 201.254 2.264 50 30 BEEARN NC(=S)N=NC1C2CC3CC(C2)CC1C3 ZINC000013683612 181183787 /nfs/dbraw/zinc/18/37/87/181183787.db2.gz GTQQBRFIPRJNNW-UHFFFAOYSA-N 0 0 223.345 2.043 50 30 BEEARN N=C(NOC(=O)C1CCCCC1)c1ccccc1 ZINC000004170125 181181776 /nfs/dbraw/zinc/18/17/76/181181776.db2.gz LZQJFTSCAPTSMQ-UHFFFAOYSA-N 0 0 246.310 2.430 50 30 BEEARN N/C(Cc1cccc2ccccc21)=N/O ZINC000013469410 181183567 /nfs/dbraw/zinc/18/35/67/181183567.db2.gz NWWCOKUDFCFADE-UHFFFAOYSA-N 0 0 200.241 2.129 50 30 BEEARN N#Cc1ccc(OCC(F)F)cc1F ZINC000087543624 355365964 /nfs/dbraw/zinc/36/59/64/355365964.db2.gz CXXPJHYKIQLERZ-UHFFFAOYSA-N 0 0 201.147 2.341 50 30 BEEARN C=CCCC(=O)NC[C@H]1COc2ccccc21 ZINC000345490405 355368620 /nfs/dbraw/zinc/36/86/20/355368620.db2.gz UNFMCBXXAYYLCF-NSHDSACASA-N 0 0 231.295 2.245 50 30 BEEARN Cc1ccccc1C=NOCC(=O)NC(C)(C)C ZINC000252506423 363453652 /nfs/dbraw/zinc/45/36/52/363453652.db2.gz SUPUZFWQWLGASJ-UHFFFAOYSA-N 0 0 248.326 2.260 50 30 BEEARN NC(=S)NN=Cc1cccc(C(F)(F)F)c1 ZINC000000123701 181206928 /nfs/dbraw/zinc/20/69/28/181206928.db2.gz GDIMOASDCOFPTD-LHHJGKSTSA-N 0 0 247.245 2.493 50 30 in-vivo BEEARN CCCCCn1nc(C)c(/C=N/O)c1C ZINC000001739134 168751356 /nfs/dbraw/zinc/75/13/56/168751356.db2.gz QNQUEKCOUCXCDS-XYOKQWHBSA-N 0 0 209.293 2.498 50 30 BEEARN C=CCc1c(C)[nH]c2ccc(N)cc2c1=O ZINC000008738279 355729012 /nfs/dbraw/zinc/72/90/12/355729012.db2.gz SYTGQMHQISNLSP-UHFFFAOYSA-N 0 0 214.268 2.147 50 30 biogenic BEEARN C=CCC(CC=C)(C(=O)OCC)C(=O)OCC ZINC000001661235 355909954 /nfs/dbraw/zinc/90/99/54/355909954.db2.gz LYUUVYQGUMRKOV-UHFFFAOYSA-N 0 0 240.299 2.251 50 30 BEEARN C=C1C(=O)O[C@]23[C@@H]4O[C@]4(C)CC[C@H]2[C@H](C)CC[C@H]13 ZINC000002048935 355915801 /nfs/dbraw/zinc/91/58/01/355915801.db2.gz QWQSMEDUZQDVLA-WJYBAWFFSA-N 0 0 248.322 2.452 50 30 biogenic BEEARN C=CCOc1ccc2ccc(=O)oc2c1 ZINC000004025078 191929924 /nfs/dbraw/zinc/92/99/24/191929924.db2.gz KWNHWLBNDYLDEC-UHFFFAOYSA-N 0 0 202.209 2.358 50 30 biogenic BEEARN C=C[C@H](OCC)n1nnc2ccccc21 ZINC000000057089 191942708 /nfs/dbraw/zinc/94/27/08/191942708.db2.gz TYCUMVDXXCVZCS-NSHDSACASA-N 0 0 203.245 2.152 50 30 BEEARN C=CCO[C@H](C)C(=O)NCc1ccc(C)cc1 ZINC000058017956 166422229 /nfs/dbraw/zinc/42/22/29/166422229.db2.gz WEWTVLFZFPJRTA-GFCCVEGCSA-N 0 0 233.311 2.202 50 30 BEEARN CC[C@H](OC)C(=O)N[C@H](C)c1ccc(C#N)cc1 ZINC000049447830 356436314 /nfs/dbraw/zinc/43/63/14/356436314.db2.gz WWOVOFHGBUUZIU-MFKMUULPSA-N 0 0 246.310 2.160 50 30 BEEARN C=C(C)COc1c(C=O)cccc1OC ZINC000019094059 356481401 /nfs/dbraw/zinc/48/14/01/356481401.db2.gz AVRUZEFBLUNACM-UHFFFAOYSA-N 0 0 206.241 2.463 50 30 BEEARN C#CCNC(=O)CCCc1c[nH]c2ccccc12 ZINC000021903281 356545992 /nfs/dbraw/zinc/54/59/92/356545992.db2.gz BCPSQPUBTOVAFI-UHFFFAOYSA-N 0 0 240.306 2.240 50 30 BEEARN CC[C@](C)(C#N)NC(=O)Cc1cccc(F)c1 ZINC000040357648 356661613 /nfs/dbraw/zinc/66/16/13/356661613.db2.gz KPWXTVXRIKZYDH-CYBMUJFWSA-N 0 0 234.274 2.177 50 30 BEEARN CCCC1(CCC)O[C@H]1C(=O)OCC ZINC000084324725 538530788 /nfs/dbraw/zinc/53/07/88/538530788.db2.gz ZNRUBMRNGIWAMB-VIFPVBQESA-N 0 0 200.278 2.287 50 30 BEEARN CCC[C@@]1(c2ccccc2)O[C@@H]1C(=O)OC ZINC000084324076 538531175 /nfs/dbraw/zinc/53/11/75/538531175.db2.gz MMLHUQFNQPGRSM-YPMHNXCESA-N 0 0 220.268 2.254 50 30 BEEARN COC(=O)[C@]1(C)O[C@@]1(C)c1ccc(F)cc1 ZINC000085657820 538544577 /nfs/dbraw/zinc/54/45/77/538544577.db2.gz XMMKLBBMJNMFOG-RYUDHWBXSA-N 0 0 224.231 2.003 50 30 BEEARN COC(=O)[C@@]1(C)O[C@@]1(C)c1ccc(C)cc1 ZINC000085657998 538544774 /nfs/dbraw/zinc/54/47/74/538544774.db2.gz OUPFXOVLUFPOGY-QWHCGFSZSA-N 0 0 220.268 2.172 50 30 BEEARN CCOC(=O)[C@H]1OC12CCC(CC)CC2 ZINC000084324633 538530211 /nfs/dbraw/zinc/53/02/11/538530211.db2.gz OBTZFBNMMZMXEJ-SQLBVSGCSA-N 0 0 212.289 2.287 50 30 BEEARN C#C[C@H](C)OC(=O)c1ccc2ncccc2c1 ZINC000089368568 538578930 /nfs/dbraw/zinc/57/89/30/538578930.db2.gz JYWKWRHQAGHMKG-JTQLQIEISA-N 0 0 225.247 2.413 50 30 BEEARN Cn1cc(/C=C/C(=O)c2cccc(O)c2)cn1 ZINC000012952377 356844322 /nfs/dbraw/zinc/84/43/22/356844322.db2.gz JZLRXKQHFIGTIR-AATRIKPKSA-N 0 0 228.251 2.022 50 30 BEEARN Cc1nn(-c2cc(C)ccc2C)c(N)c1C#N ZINC000089064151 356912541 /nfs/dbraw/zinc/91/25/41/356912541.db2.gz SSYMAYFFXYNIHK-UHFFFAOYSA-N 0 0 226.283 2.251 50 30 BEEARN CC(=O)C1=C(C)N[C@H]2C=CC=C[C@H]2S1 ZINC000075286639 356939314 /nfs/dbraw/zinc/93/93/14/356939314.db2.gz BVFKURGPZIWJMQ-VHSXEESVSA-N 0 0 207.298 2.007 50 30 BEEARN COc1cc(C=NNc2ccncc2)ccc1O ZINC000006397805 358009429 /nfs/dbraw/zinc/00/94/29/358009429.db2.gz NBFMIOUIIRXZNT-OQLLNIDSSA-N 0 0 243.266 2.242 50 30 BEEARN CC(C)(C)C(=O)C#C/C=C1/OCOC1(C)C ZINC000033286951 358044477 /nfs/dbraw/zinc/04/44/77/358044477.db2.gz QFXLXRARZXFNQJ-DHZHZOJOSA-N 0 0 222.284 2.272 50 30 BEEARN C/N=C1/S/C(=C\c2ccccc2)C(=O)N1C ZINC000136397646 358176226 /nfs/dbraw/zinc/17/62/26/358176226.db2.gz SVCFGDCMKBXLES-GMXJUQNMSA-N 0 0 232.308 2.219 50 30 BEEARN COc1ncccc1CN1CCC[C@](C)(C#N)C1 ZINC000618753918 360020795 /nfs/dbraw/zinc/02/07/95/360020795.db2.gz AQIHXUCJQZNCCT-CQSZACIVSA-N 0 0 245.326 2.216 50 30 BEEARN CCN(C[C@H](C)C#N)C(=O)C1CCCC1 ZINC000042296104 169888497 /nfs/dbraw/zinc/88/84/97/169888497.db2.gz JNPKVXHXSGXDEL-SNVBAGLBSA-N 0 0 208.305 2.185 50 30 BEEARN NC(=O)c1cccc(/N=C/c2cccc(O)c2)c1 ZINC000000356273 181302042 /nfs/dbraw/zinc/30/20/42/181302042.db2.gz SGSPFZVATSSJKF-CXUHLZMHSA-N 0 0 240.262 2.242 50 30 BEEARN N#Cc1cccc(NC(=O)c2ccoc2)c1 ZINC000015518815 200651961 /nfs/dbraw/zinc/65/19/61/200651961.db2.gz FCPPMIRURXPMQH-UHFFFAOYSA-N 0 0 212.208 2.404 50 30 BEEARN NC(=S)N/N=C/c1ccc(Cl)cc1Cl ZINC000000028057 181317545 /nfs/dbraw/zinc/31/75/45/181317545.db2.gz RGHAHEATEPYSTR-UUILKARUSA-N 0 0 248.138 2.161 50 30 BEEARN NC(=S)N/N=C/C=C/c1c[nH]c2ccccc12 ZINC000001882010 181317601 /nfs/dbraw/zinc/31/76/01/181317601.db2.gz KMQOBAXWHFACLL-VHJFPCPVSA-N 0 0 244.323 2.000 50 30 BEEARN CC(=NN=C1NC(=O)[C@H](C)S1)c1ccccc1 ZINC000252610575 364018411 /nfs/dbraw/zinc/01/84/11/364018411.db2.gz ICTXUBSUUAHQNV-VIFPVBQESA-N 0 0 247.323 2.018 50 30 BEEARN CC(Nc1ccccc1)=C1C(=O)C=C(C)OC1=O ZINC000252626189 364335409 /nfs/dbraw/zinc/33/54/09/364335409.db2.gz QYALGVBQICYURL-CYBMUJFWSA-N 0 0 243.262 2.425 50 30 BEEARN COc1ccc2c(c1)CCC[C@]21O[C@@H]1C#N ZINC000309509365 541364554 /nfs/dbraw/zinc/36/45/54/541364554.db2.gz SBFICJZORPHESX-OLZOCXBDSA-N 0 0 215.252 2.149 50 30 BEEARN C=C(CN(O)C(C)(C)C)S(=O)(=O)C(C)(C)C ZINC000003107167 368369847 /nfs/dbraw/zinc/36/98/47/368369847.db2.gz YBYBMGVLRMSUFR-UHFFFAOYSA-N 0 0 249.376 2.203 50 30 BEEARN CC1(C)Cc2nc(Cl)c(C#N)cc2CO1 ZINC000000331051 369381792 /nfs/dbraw/zinc/38/17/92/369381792.db2.gz KBRLGRJHWGRBJC-UHFFFAOYSA-N 0 0 222.675 2.458 50 30 BEEARN C[C@@H]1CC(=O)C=CN1C(=O)OC(C)(C)C ZINC000114528152 370571967 /nfs/dbraw/zinc/57/19/67/370571967.db2.gz VFVRJHBRAWHZHL-MRVPVSSYSA-N 0 0 211.261 2.099 50 30 BEEARN CC[C@@H](OC1CCCCC1)C(=O)N[C@@H](C)C#N ZINC000095414935 371280964 /nfs/dbraw/zinc/28/09/64/371280964.db2.gz DDPMKYKSDSORQT-CMPLNLGQSA-N 0 0 238.331 2.143 50 30 BEEARN C/C(=N\CCCN1CCOCC1)c1ccccc1 ZINC000020790157 371327135 /nfs/dbraw/zinc/32/71/35/371327135.db2.gz RXDOQFXYDCAGOU-JQIJEIRASA-N 0 0 246.354 2.218 50 30 BEEARN C[C@@H](C(=O)Nc1sccc1C#N)n1cccn1 ZINC000028267826 371585658 /nfs/dbraw/zinc/58/56/58/371585658.db2.gz BWKGHGWKYRWWOC-QMMMGPOBSA-N 0 0 246.295 2.016 50 30 BEEARN O=C(ONC1=NCCCCC1)c1ccccc1 ZINC000002684567 371630025 /nfs/dbraw/zinc/63/00/25/371630025.db2.gz SNEJLYBABBKNLV-UHFFFAOYSA-N 0 0 232.283 2.321 50 30 BEEARN COc1cccc(C#CBr)c1 ZINC000215866305 371648984 /nfs/dbraw/zinc/64/89/84/371648984.db2.gz OMBUOLBYAQGYKH-UHFFFAOYSA-N 0 0 211.058 2.399 50 30 BEEARN O=C(/C=C\c1cccnc1)c1cccnc1 ZINC000004531794 181849950 /nfs/dbraw/zinc/84/99/50/181849950.db2.gz KXLMRYRHYQJMHE-WAYWQWQTSA-N 0 0 210.236 2.373 50 30 BEEARN Cc1c2ccccc2oc1C(=O)OCC#N ZINC000003537263 372013688 /nfs/dbraw/zinc/01/36/88/372013688.db2.gz OQSUKDAVWUNOFU-UHFFFAOYSA-N 0 0 215.208 2.422 50 30 BEEARN CCC[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OC ZINC000004024573 372119051 /nfs/dbraw/zinc/11/90/51/372119051.db2.gz GJKGEHSROKDRLN-GXSJLCMTSA-N 0 0 210.273 2.111 50 30 biogenic BEEARN C[C@H](C#N)CSc1nnc(NC2CC2)s1 ZINC000008249501 372532184 /nfs/dbraw/zinc/53/21/84/372532184.db2.gz IZQJEVGMEBRCLL-ZCFIWIBFSA-N 0 0 240.357 2.364 50 30 BEEARN CCOc1ccc(C=Nn2cn[nH]c2=S)cc1 ZINC000008323939 372567421 /nfs/dbraw/zinc/56/74/21/372567421.db2.gz OPVLKIYDIBZSSH-NTUHNPAUSA-N 0 0 248.311 2.222 50 30 BEEARN O=C(CS)Nc1cccc(Cl)c1 ZINC000000275660 182005901 /nfs/dbraw/zinc/00/59/01/182005901.db2.gz DJWPXOOPPHUNGN-UHFFFAOYSA-N 0 0 201.678 2.208 50 30 BEEARN O=C1c2cccn2C/C1=C/c1ccncc1 ZINC000008861935 372928637 /nfs/dbraw/zinc/92/86/37/372928637.db2.gz CTBLWEKHXRDJBI-FLIBITNWSA-N 0 0 210.236 2.163 50 30 BEEARN C=CCn1c(SCCOC)nnc1C1CC1 ZINC000040475652 373294205 /nfs/dbraw/zinc/29/42/05/373294205.db2.gz LFUMBQWZDQHHPR-UHFFFAOYSA-N 0 0 239.344 2.080 50 30 BEEARN CC[C@@H]1CCCC[C@H]1NC(=O)CSCC#N ZINC000040516441 373418910 /nfs/dbraw/zinc/41/89/10/373418910.db2.gz XOHIRKWRBPYNAR-GHMZBOCLSA-N 0 0 240.372 2.328 50 30 BEEARN CC(C)(C)C[C@@H](CO)Nc1ccc(C#N)nc1 ZINC000161457102 166594955 /nfs/dbraw/zinc/59/49/55/166594955.db2.gz GTLABENRXHUHCC-LBPRGKRZSA-N 0 0 233.315 2.162 50 30 BEEARN O=C(Nc1ccccc1)N1CCC(=NO)CC1 ZINC000009690939 182374858 /nfs/dbraw/zinc/37/48/58/182374858.db2.gz WHFYFAHQQGUPQS-UHFFFAOYSA-N 0 0 233.271 2.145 50 30 BEEARN OCC/N=C/c1ccc(Cl)c(Cl)c1 ZINC000017970577 183034584 /nfs/dbraw/zinc/03/45/84/183034584.db2.gz BLJGXQPGHLLDRO-WUXMJOGZSA-N 0 0 218.083 2.405 50 30 BEEARN SCc1nc(CS)nc(-c2ccccc2)n1 ZINC000000331366 183316121 /nfs/dbraw/zinc/31/61/21/183316121.db2.gz YTPAQZGBBMMBNR-UHFFFAOYSA-N 0 0 249.364 2.398 50 30 BEEARN CCCOC(=O)c1ccc(OCC#N)cc1 ZINC000001776904 169301514 /nfs/dbraw/zinc/30/15/14/169301514.db2.gz ZWEGLRXDWOULCD-UHFFFAOYSA-N 0 0 219.240 2.156 50 30 BEEARN CCCOc1nc(C)cc(COC)c1C#N ZINC000004708453 169328498 /nfs/dbraw/zinc/32/84/98/169328498.db2.gz ZJAJIXAWNNXOBB-UHFFFAOYSA-N 0 0 220.272 2.197 50 30 BEEARN COc1sc(/C=N/O)cc1Br ZINC000000095077 383827297 /nfs/dbraw/zinc/82/72/97/383827297.db2.gz WGPZRBKGAQMQCD-FPYGCLRLSA-N 0 0 236.090 2.327 50 30 BEEARN CN(C)C1=C(Cl)C(=O)c2ccccc2C1=O ZINC000000296874 383853416 /nfs/dbraw/zinc/85/34/16/383853416.db2.gz QSLFQVQZSKRPHS-UHFFFAOYSA-N 0 0 235.670 2.078 50 30 BEEARN CCO[C@@H]1CC2(CCCC2)C1(C#N)C#N ZINC000000333285 383853429 /nfs/dbraw/zinc/85/34/29/383853429.db2.gz JVHWIHIQGXKLLW-SNVBAGLBSA-N 0 0 204.273 2.389 50 30 BEEARN C=C(C)C(=O)N(C)c1ccccc1C(=O)OCC ZINC000000336606 383856088 /nfs/dbraw/zinc/85/60/88/383856088.db2.gz VALBELBYWUFQIT-UHFFFAOYSA-N 0 0 247.294 2.402 50 30 BEEARN 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CCOC(=O)[C@@H]1O[C@]1(C)c1ccc(C)cc1 ZINC000033839274 170260081 /nfs/dbraw/zinc/26/00/81/170260081.db2.gz RJQNJKOCFCXTHZ-WCQYABFASA-N 0 0 220.268 2.172 50 30 endogenous,in-man BEEARN CCOC(=O)[C@@]1(C)O[C@H]1c1ccc(C)cc1 ZINC000001677805 170262718 /nfs/dbraw/zinc/26/27/18/170262718.db2.gz MHZDYSAIPCCUNT-AAEUAGOBSA-N 0 0 220.268 2.388 50 30 BEEARN CCOC(=O)[C@H](C#N)Cc1cccc(F)c1 ZINC000038997623 170263342 /nfs/dbraw/zinc/26/33/42/170263342.db2.gz ZFXIUCBNACRZGU-JTQLQIEISA-N 0 0 221.231 2.071 50 30 BEEARN CCOC(=O)[C@H](C#N)C(=S)Nc1ccccc1 ZINC000004012979 170263406 /nfs/dbraw/zinc/26/34/06/170263406.db2.gz RIZQVHMQGRSGGU-SNVBAGLBSA-N 0 0 248.307 2.129 50 30 BEEARN CCOC(=O)[C@H](C#N)c1nsc2ccccc21 ZINC000000339149 170264295 /nfs/dbraw/zinc/26/42/95/170264295.db2.gz RHPCAZXGWDGMAE-SECBINFHSA-N 0 0 246.291 2.467 50 30 BEEARN CCOC(=O)[C@H]1O[C@]1(C)c1ccc(C)cc1 ZINC000033839273 170282648 /nfs/dbraw/zinc/28/26/48/170282648.db2.gz RJQNJKOCFCXTHZ-DGCLKSJQSA-N 0 0 220.268 2.172 50 30 endogenous,in-man 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CC[C@@H](C)[C@H](C)Nc1nccnc1C#N ZINC000054377873 170791997 /nfs/dbraw/zinc/79/19/97/170791997.db2.gz PVFCYOXBPBSSBR-BDAKNGLRSA-N 0 0 204.277 2.195 50 30 BEEARN CC[C@@](C)(C#N)NC(=O)Cc1ccc(F)cc1 ZINC000040358038 171163321 /nfs/dbraw/zinc/16/33/21/171163321.db2.gz WQUUVHRGWNSJRQ-ZDUSSCGKSA-N 0 0 234.274 2.177 50 30 BEEARN CC[C@@](C)(C#N)NC(=O)c1ccc(F)c(F)c1 ZINC000040357678 171163765 /nfs/dbraw/zinc/16/37/65/171163765.db2.gz SPUVVLMKANGCNC-LBPRGKRZSA-N 0 0 238.237 2.387 50 30 BEEARN CC[C@@](C)(C#N)NC(=O)Cc1cccc(F)c1 ZINC000040357646 171164170 /nfs/dbraw/zinc/16/41/70/171164170.db2.gz KPWXTVXRIKZYDH-ZDUSSCGKSA-N 0 0 234.274 2.177 50 30 BEEARN CC[C@H](C)NC(=O)CCc1ccc(C#N)cc1 ZINC000032845973 171323684 /nfs/dbraw/zinc/32/36/84/171323684.db2.gz NDHBGVZKIFMWHU-NSHDSACASA-N 0 0 230.311 2.406 50 30 BEEARN CC[C@H](C)NC(=O)Nc1cccc(C#N)c1 ZINC000032862239 171331655 /nfs/dbraw/zinc/33/16/55/171331655.db2.gz IDCXQEWNMJGKOP-VIFPVBQESA-N 0 0 217.272 2.478 50 30 BEEARN CC[C@H](C)OS(=O)(=O)c1ccc(C)cc1 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COc1cccc(F)c1[C@H](C)NCC#N ZINC000096492062 175274428 /nfs/dbraw/zinc/27/44/28/175274428.db2.gz ZSAWUHSURXATGI-QMMMGPOBSA-N 0 0 208.236 2.008 50 30 BEEARN COc1ccccc1/C=C/C(=O)[C@@]1(C)O[C@H]1C ZINC000005534532 175314058 /nfs/dbraw/zinc/31/40/58/175314058.db2.gz JSQBVXWGFJZDAY-ITFPVUFJSA-N 0 0 232.279 2.455 50 30 biogenic BEEARN COc1ccccc1CC1CCN(CC#N)CC1 ZINC000069492699 175321806 /nfs/dbraw/zinc/32/18/06/175321806.db2.gz BQVGLAOKEWQXRY-UHFFFAOYSA-N 0 0 244.338 2.473 50 30 BEEARN CS(=O)(=O)OCCCc1ccc(Cl)cc1 ZINC000039390324 175433588 /nfs/dbraw/zinc/43/35/88/175433588.db2.gz NPANKSZVBOAPFP-UHFFFAOYSA-N 0 0 248.731 2.249 50 30 BEEARN C[C@@H]1CCCN(C(=O)c2cccc(C#N)c2)C1 ZINC000013018227 176095720 /nfs/dbraw/zinc/09/57/20/176095720.db2.gz WBRWYHORHWLSBI-LLVKDONJSA-N 0 0 228.295 2.430 50 30 BEEARN C[C@@H]1CN(Cc2ccc(C#N)cc2F)C[C@@H](C)O1 ZINC000019441850 176302574 /nfs/dbraw/zinc/30/25/74/176302574.db2.gz JJLGZPOWFIPZHS-GHMZBOCLSA-N 0 0 248.301 2.307 50 30 BEEARN 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