smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name N#Cc1c(N)cccc1Sc1cccc(F)c1 ZINC000000020475 181077152 /nfs/dbraw/zinc/07/71/52/181077152.db2.gz ZJXCBXBCZFLMTP-UHFFFAOYSA-N 0 0 244.294 3.431 10 30 in-vivo BGEERN CC1=C2CCc3cc(Cl)ccc3N2CCC1=O ZINC000000022621 132312380 /nfs/dbraw/zinc/31/23/80/132312380.db2.gz DWGUKGCMIQALCV-UHFFFAOYSA-N 0 0 247.725 3.339 10 30 BGEERN C=C(C)C(=O)O[C@@H]1C[C@@H]2CC[C@@]1(C)C2(C)C ZINC000000056498 188225353 /nfs/dbraw/zinc/22/53/53/188225353.db2.gz IAXXETNIOYFMLW-MISXGVKJSA-N 0 0 222.328 3.321 10 30 BGEERN Cc1c(C)n(CC2CC2)c(-n2cccc2)c1C#N ZINC000000120582 346510276 /nfs/dbraw/zinc/51/02/76/346510276.db2.gz LPVBIPCBZWZCDU-UHFFFAOYSA-N 0 0 239.322 3.177 10 30 BGEERN Cc1nc(-c2ccc(C#N)s2)cs1 ZINC000000124957 179861690 /nfs/dbraw/zinc/86/16/90/179861690.db2.gz IANPAHBIKQCUJD-UHFFFAOYSA-N 0 0 206.295 3.052 10 30 BGEERN O=[N+](Cc1ccc(Cl)cc1O)c1ccccc1 ZINC000000159375 187244091 /nfs/dbraw/zinc/24/40/91/187244091.db2.gz WZQIMZPVKAMKJV-DHDCSXOGSA-N 0 0 247.681 3.307 10 30 BGEERN O=C1c2ccccc2C/C1=C/c1ccccc1O ZINC000000160647 342678328 /nfs/dbraw/zinc/67/83/28/342678328.db2.gz MTRGPBISOZJVME-RAXLEYEMSA-N 0 0 236.270 3.215 10 30 BGEERN CC(=O)C(=C(C)C)c1ccc(N(C)C)cc1 ZINC000000163775 383838115 /nfs/dbraw/zinc/83/81/15/383838115.db2.gz NPGZIROOKUDTFX-UHFFFAOYSA-N 0 0 217.312 3.135 10 30 BGEERN Cc1oc(C(C)(C)C)cc1-c1n[nH]cc1C#N ZINC000000165889 369366959 /nfs/dbraw/zinc/36/69/59/369366959.db2.gz KJVCEHXCWNIOLG-UHFFFAOYSA-N 0 0 229.283 3.147 10 30 BGEERN N#Cc1cccn1Cc1ccc(F)cc1Cl ZINC000000259642 181151428 /nfs/dbraw/zinc/15/14/28/181151428.db2.gz NNXTVIFPERORKT-UHFFFAOYSA-N 0 0 234.661 3.201 10 30 BGEERN Cc1ccc(/N=C/c2ccc(O)cc2O)c(C)c1 ZINC000000272714 178359897 /nfs/dbraw/zinc/35/98/97/178359897.db2.gz UYHVWKUWSKPXAD-CXUHLZMHSA-N 0 0 241.290 3.465 10 30 BGEERN Cc1cccc(/N=C/c2ccc(O)cc2)c1 ZINC000000294425 188333592 /nfs/dbraw/zinc/33/35/92/188333592.db2.gz UUMPATZIVKZPGV-XNTDXEJSSA-N 0 0 211.264 3.451 10 30 BGEERN Cc1ccc(/N=C/c2ccc(O)c(O)c2)c(C)c1 ZINC000000297968 178359503 /nfs/dbraw/zinc/35/95/03/178359503.db2.gz LVWVEYPOVMWBEP-CXUHLZMHSA-N 0 0 241.290 3.465 10 30 BGEERN O=[N+]([O-])c1ccc(/C=N/c2ccccc2F)o1 ZINC000000361353 344727967 /nfs/dbraw/zinc/72/79/67/344727967.db2.gz DGTIGXASVHXYQY-NTUHNPAUSA-N 0 0 234.186 3.078 10 30 BGEERN CSC1=N/C(=C/c2cccs2)C(=O)S1 ZINC000000458271 175456237 /nfs/dbraw/zinc/45/62/37/175456237.db2.gz PWBDWFXSCBZJPH-FNORWQNLSA-N 0 0 241.362 3.081 10 30 BGEERN N#Cc1ccc(/C=N\c2ccc(O)cc2)cc1 ZINC000000493627 383872023 /nfs/dbraw/zinc/87/20/23/383872023.db2.gz MGEDKCICRNDLEZ-YBEGLDIGSA-N 0 0 222.247 3.014 10 30 BGEERN CCc1ccc(/N=C\c2cccnc2)cc1 ZINC000000497918 342688882 /nfs/dbraw/zinc/68/88/82/342688882.db2.gz SEKHAGVTAVEWKG-WJDWOHSUSA-N 0 0 210.280 3.395 10 30 BGEERN N#Cc1ccc(/C=N\c2ccc(C#N)cc2)cc1 ZINC000000498193 383871984 /nfs/dbraw/zinc/87/19/84/383871984.db2.gz TWSUPJIQTGUEGN-WQRHYEAKSA-N 0 0 231.258 3.181 10 30 BGEERN N#Cc1ccc(/C=N\c2ccc(F)cc2)cc1 ZINC000000498197 383873083 /nfs/dbraw/zinc/87/30/83/383873083.db2.gz DRTPXERKQCJQAJ-YVLHZVERSA-N 0 0 224.238 3.448 10 30 BGEERN Oc1ccc(/N=C\c2ccc(F)cc2)cc1 ZINC000000499018 183266902 /nfs/dbraw/zinc/26/69/02/183266902.db2.gz JWDYVGPRTDSNJS-DHDCSXOGSA-N 0 0 215.227 3.282 10 30 BGEERN N#Cc1cccc(/N=C\c2ccc(F)cc2)c1 ZINC000000524204 181134359 /nfs/dbraw/zinc/13/43/59/181134359.db2.gz WAHKFESQPIUUAE-YVLHZVERSA-N 0 0 224.238 3.448 10 30 BGEERN N#Cc1ccc(/N=C\c2ccc(F)cc2)cc1 ZINC000000524219 181096416 /nfs/dbraw/zinc/09/64/16/181096416.db2.gz HEULZTAKOVCOBQ-YVLHZVERSA-N 0 0 224.238 3.448 10 30 BGEERN COc1cccc(/C=N\c2cccc(C#N)c2)c1 ZINC000000524284 175241427 /nfs/dbraw/zinc/24/14/27/175241427.db2.gz HOJPNICWAKTHFQ-BOPFTXTBSA-N 0 0 236.274 3.317 10 30 BGEERN COc1cccc(/C=N\c2ccc(C#N)cc2)c1 ZINC000000524331 175241814 /nfs/dbraw/zinc/24/18/14/175241814.db2.gz KKIDNZMKTACHPP-BOPFTXTBSA-N 0 0 236.274 3.317 10 30 BGEERN OCc1cccc(/N=C\c2ccc(F)cc2)c1 ZINC000000524366 183167538 /nfs/dbraw/zinc/16/75/38/183167538.db2.gz NXELAPKCRIHACM-SXGWCWSVSA-N 0 0 229.254 3.069 10 30 BGEERN COc1cccc(/C=N\c2ccc(O)cc2)c1 ZINC000000524399 175241623 /nfs/dbraw/zinc/24/16/23/175241623.db2.gz FCPDXPPHYJNAEN-GDNBJRDFSA-N 0 0 227.263 3.151 10 30 BGEERN Fc1ccc(/C=N/c2nccs2)cc1 ZINC000000570618 342690526 /nfs/dbraw/zinc/69/05/26/342690526.db2.gz WTSAWEXNLMCTEE-NTUHNPAUSA-N 0 0 206.245 3.033 10 30 BGEERN Cc1ccc(/N=C/c2cccc(O)c2)cc1 ZINC000000571108 178360115 /nfs/dbraw/zinc/36/01/15/178360115.db2.gz DLXXNMIKXJSBJS-XNTDXEJSSA-N 0 0 211.264 3.451 10 30 BGEERN COc1ccc(/N=C/c2cccc(O)c2)cc1 ZINC000000571116 175049719 /nfs/dbraw/zinc/04/97/19/175049719.db2.gz IUVHXPKIOFDULF-XNTDXEJSSA-N 0 0 227.263 3.151 10 30 BGEERN CCc1ccc(/N=C\c2ccncc2)cc1 ZINC000000571430 342690393 /nfs/dbraw/zinc/69/03/93/342690393.db2.gz XZJJTNXREOQIFF-WJDWOHSUSA-N 0 0 210.280 3.395 10 30 BGEERN C(=N\c1ccccc1)\c1ccc2c(c1)OCO2 ZINC000000575411 188099698 /nfs/dbraw/zinc/09/96/98/188099698.db2.gz OCPBTGFXVLONGM-DHDCSXOGSA-N 0 0 225.247 3.166 10 30 BGEERN O=[N+]([O-])c1cccc(/C=N\c2ccc(F)cc2)c1 ZINC000000575855 182943687 /nfs/dbraw/zinc/94/36/87/182943687.db2.gz VEQIRTJULHMQCM-DHDCSXOGSA-N 0 0 244.225 3.485 10 30 BGEERN N#Cc1cccc(/N=C\c2cccs2)c1 ZINC000000585410 383878479 /nfs/dbraw/zinc/87/84/79/383878479.db2.gz NYKAUKYULGKQBB-ZROIWOOFSA-N 0 0 212.277 3.370 10 30 BGEERN N#Cc1ccc(/N=C\c2cccs2)cc1 ZINC000000585432 181096841 /nfs/dbraw/zinc/09/68/41/181096841.db2.gz RSSJOVDIHURUGP-ZROIWOOFSA-N 0 0 212.277 3.370 10 30 BGEERN N#Cc1ccccc1/N=C\c1cccs1 ZINC000000585439 181144279 /nfs/dbraw/zinc/14/42/79/181144279.db2.gz ANYRZUZDSGHYOY-ZROIWOOFSA-N 0 0 212.277 3.370 10 30 BGEERN C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCC=C(C)[C@H]21 ZINC000000898469 290775250 /nfs/dbraw/zinc/77/52/50/290775250.db2.gz UHODXTMZSDNATP-SFDCQRBFSA-N 0 0 232.323 3.241 10 30 biogenic,in-vitro BGEERN C=C1CC[C@H]2C(C)=CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 ZINC000000898509 188407916 /nfs/dbraw/zinc/40/79/16/188407916.db2.gz BWRZDLYJNURUHS-XUXIUFHCSA-N 0 0 230.307 3.017 10 30 biogenic,in-vitro BGEERN CC(=O)ONc1ccc(-c2ccccc2)cc1 ZINC000000901784 560179853 /nfs/dbraw/zinc/17/98/53/560179853.db2.gz NRUZSSFWZUVQMS-UHFFFAOYSA-N 0 0 227.263 3.244 10 30 in-vitro BGEERN CC(=O)N(O)c1ccc(-c2ccccc2)cc1 ZINC000000901923 560179877 /nfs/dbraw/zinc/17/98/77/560179877.db2.gz UNHSJQXRZCIATF-UHFFFAOYSA-N 0 0 227.263 3.096 10 30 in-vitro BGEERN C[C@@H]1CCC[C@H]1/C(=N/O)c1ccccc1 ZINC000001041973 176146655 /nfs/dbraw/zinc/14/66/55/176146655.db2.gz WESHMPKYQQWPMA-QVPHRZRMSA-N 0 0 203.285 3.301 10 30 BGEERN COC(=O)c1ccccc1-c1cccc(C#N)c1 ZINC000001256499 386118633 /nfs/dbraw/zinc/11/86/33/386118633.db2.gz YOBFYHQCHLMCDQ-UHFFFAOYSA-N 0 0 237.258 3.012 10 30 BGEERN CC1(C)OC(C)(C)/C(=C/c2ccc(F)cc2)C1=O ZINC000001421234 353694265 /nfs/dbraw/zinc/69/42/65/353694265.db2.gz FVOWCLBWRBFLRJ-FMIVXFBMSA-N 0 0 248.297 3.366 10 30 BGEERN N#Cc1ccc(Sc2ccccn2)cc1 ZINC000001503422 187472662 /nfs/dbraw/zinc/47/26/62/187472662.db2.gz PVLNAAZHHDUZIX-UHFFFAOYSA-N 0 0 212.277 3.104 10 30 BGEERN OCCC#Cc1ccc(-c2cccs2)s1 ZINC000001529972 183041591 /nfs/dbraw/zinc/04/15/91/183041591.db2.gz ASKPCVROMAYWEF-UHFFFAOYSA-N 0 0 234.345 3.211 10 30 endogenous,in-man BGEERN Cc1ccc(C(C)C)c2c1C(=O)C(=O)C(C)=C2 ZINC000001531791 168133111 /nfs/dbraw/zinc/13/31/11/168133111.db2.gz GREWJSSEUGRGIT-UHFFFAOYSA-N 0 0 228.291 3.287 10 30 biogenic,in-vitro BGEERN CC(C)(C)CCC#C[C@H]1C[C@@H]1c1c[nH]cn1 ZINC000001546259 368643376 /nfs/dbraw/zinc/64/33/76/368643376.db2.gz CVKJAXCQPFOAIN-RYUDHWBXSA-N 0 0 216.328 3.343 10 30 investigational BGEERN CCCN(CCC)c1ccc(C#N)cc1 ZINC000001555688 169152296 /nfs/dbraw/zinc/15/22/96/169152296.db2.gz PYBOHBWNACIEDV-UHFFFAOYSA-N 0 0 202.301 3.185 10 30 BGEERN C#CCCCCCCCCCC(=O)OC ZINC000001555692 368646120 /nfs/dbraw/zinc/64/61/20/368646120.db2.gz AXWAFEBOAMBOOB-UHFFFAOYSA-N 0 0 210.317 3.304 10 30 BGEERN C=CCSc1ccnc(-c2ccccc2)n1 ZINC000001569496 386640671 /nfs/dbraw/zinc/64/06/71/386640671.db2.gz PWWLXLYEUHJYMB-UHFFFAOYSA-N 0 0 228.320 3.422 10 30 BGEERN CCCCCCCC[C@H]1OC[C@@H](C)O1 ZINC000001584045 409533720 /nfs/dbraw/zinc/53/37/20/409533720.db2.gz AGNUIQKIUPCFET-NEPJUHHUSA-N 0 0 200.322 3.498 10 30 endogenous,in-man BGEERN CCCCCCCC[C@@H]1OC[C@@H](C)O1 ZINC000001584046 397917842 /nfs/dbraw/zinc/91/78/42/397917842.db2.gz AGNUIQKIUPCFET-VXGBXAGGSA-N 0 0 200.322 3.498 10 30 endogenous,in-man BGEERN CCCCCCCC[C@H]1OC[C@H](C)O1 ZINC000001584047 397917774 /nfs/dbraw/zinc/91/77/74/397917774.db2.gz AGNUIQKIUPCFET-RYUDHWBXSA-N 0 0 200.322 3.498 10 30 endogenous,in-man BGEERN CCCCCCCC[C@@H]1OC[C@H](C)O1 ZINC000001584048 397917805 /nfs/dbraw/zinc/91/78/05/397917805.db2.gz AGNUIQKIUPCFET-NWDGAFQWSA-N 0 0 200.322 3.498 10 30 endogenous,in-man BGEERN CC(C)CCC1=CC(=O)c2ccccc2C1=O ZINC000001596092 166797348 /nfs/dbraw/zinc/79/73/48/166797348.db2.gz LTDXMRHTAVBPHX-UHFFFAOYSA-N 0 0 228.291 3.428 10 30 BGEERN COc1ccccc1N[C@@H](C#N)c1ccccc1 ZINC000001599060 175339064 /nfs/dbraw/zinc/33/90/64/175339064.db2.gz CQIQVPIIDUCAME-AWEZNQCLSA-N 0 0 238.290 3.372 10 30 BGEERN N#CCC[C@@]1(c2ccccc2)CCCCC1=O ZINC000001632467 357039369 /nfs/dbraw/zinc/03/93/69/357039369.db2.gz ULQSBYHOJARFRN-OAHLLOKOSA-N 0 0 227.307 3.371 10 30 BGEERN C#C[C@@](O)(c1ccccc1)C1CCCCC1 ZINC000001651820 368672693 /nfs/dbraw/zinc/67/26/93/368672693.db2.gz NLZBBWBRNFDIFG-OAHLLOKOSA-N 0 0 214.308 3.088 10 30 BGEERN CCCCC(C#N)(CCCC)C(=O)OCC ZINC000001655595 168630907 /nfs/dbraw/zinc/63/09/07/168630907.db2.gz WLLOYTIHTJTCCF-UHFFFAOYSA-N 0 0 225.332 3.440 10 30 BGEERN C=C(Br)CNc1ccccc1 ZINC000001684544 355909145 /nfs/dbraw/zinc/90/91/45/355909145.db2.gz LWQICASDSYKVPZ-UHFFFAOYSA-N 0 0 212.090 3.007 10 30 BGEERN CCC(C)(C)c1ccc(OC[C@H]2CO2)cc1 ZINC000001696902 168305668 /nfs/dbraw/zinc/30/56/68/168305668.db2.gz QFEGAVQVJBCKEP-ZDUSSCGKSA-N 0 0 220.312 3.152 10 30 BGEERN N#Cc1ccc2c(c1)Cc1cc([N+](=O)[O-])ccc1-2 ZINC000001704164 181132726 /nfs/dbraw/zinc/13/27/26/181132726.db2.gz BWTATXXIHOYVKZ-UHFFFAOYSA-N 0 0 236.230 3.038 10 30 BGEERN N#C[C@H](Cc1ccc(O)cc1)c1ccccc1 ZINC000001717516 181064095 /nfs/dbraw/zinc/06/40/95/181064095.db2.gz YDQYAHRIMRZGHV-AWEZNQCLSA-N 0 0 223.275 3.242 10 30 BGEERN C=C1CC2(OC1=O)c1ccccc1-c1ccccc12 ZINC000001728388 368689614 /nfs/dbraw/zinc/68/96/14/368689614.db2.gz NYDDCLQNQOZKQD-UHFFFAOYSA-N 0 0 248.281 3.414 10 30 BGEERN Cc1ccccc1C(=O)[C@@H](C#N)c1ccccc1 ZINC000001734311 179254348 /nfs/dbraw/zinc/25/43/48/179254348.db2.gz BIPABYXATYAJRB-HNNXBMFYSA-N 0 0 235.286 3.485 10 30 BGEERN N#CCc1c(Cl)sc(Cl)c1CC#N ZINC000001763573 181046949 /nfs/dbraw/zinc/04/69/49/181046949.db2.gz XJWDFLPMSMWFHP-UHFFFAOYSA-N 0 0 231.107 3.187 10 30 BGEERN CC(=O)N(O)c1ccc(-c2ccccc2C)cc1 ZINC000001842240 386676682 /nfs/dbraw/zinc/67/66/82/386676682.db2.gz JUZYLGFFGJODLJ-UHFFFAOYSA-N 0 0 241.290 3.404 10 30 BGEERN CCCCCCCCCCO[N+](=O)[O-] ZINC000001846714 383937420 /nfs/dbraw/zinc/93/74/20/383937420.db2.gz UEFBRXQBUTYIJI-UHFFFAOYSA-N 0 0 203.282 3.335 10 30 BGEERN FC(F)=C(C(F)(F)F)C(F)(F)F ZINC000001850983 383937686 /nfs/dbraw/zinc/93/76/86/383937686.db2.gz DAFIBNSJXIGBQB-UHFFFAOYSA-N 0 0 200.028 3.262 10 30 BGEERN C=CCNC(=O)/C(C)=C(/C)c1ccc(Cl)cc1 ZINC000002001134 166361060 /nfs/dbraw/zinc/36/10/60/166361060.db2.gz FNXMXVMYHCIAGR-KHPPLWFESA-N 0 0 249.741 3.436 10 30 BGEERN C=CCNC(=O)/C(C)=C(\C)c1ccc(Cl)cc1 ZINC000002001135 166362039 /nfs/dbraw/zinc/36/20/39/166362039.db2.gz FNXMXVMYHCIAGR-ZHACJKMWSA-N 0 0 249.741 3.436 10 30 BGEERN C=CCNC(=O)/C(C)=C(\C)c1ccc(C)cc1 ZINC000002001152 166361111 /nfs/dbraw/zinc/36/11/11/166361111.db2.gz USSPLFGFHXEMPX-OUKQBFOZSA-N 0 0 229.323 3.091 10 30 BGEERN C=CCNC(=O)/C(C)=C(/C)c1ccc(C)cc1 ZINC000002001153 166361472 /nfs/dbraw/zinc/36/14/72/166361472.db2.gz USSPLFGFHXEMPX-SEYXRHQNSA-N 0 0 229.323 3.091 10 30 BGEERN C=CCNc1nc2c(C)csc2c(NCC)n1 ZINC000002006409 368733540 /nfs/dbraw/zinc/73/35/40/368733540.db2.gz SXWHFRYVAWIEQN-UHFFFAOYSA-N 0 0 248.355 3.029 10 30 BGEERN CCCCCCCCCC(=O)N1CCCC1=O ZINC000002010545 342714426 /nfs/dbraw/zinc/71/44/26/342714426.db2.gz ZWIZLSQLKQJUQT-UHFFFAOYSA-N 0 0 239.359 3.276 10 30 BGEERN N#Cc1ccc2[nH]cc(C(=O)c3ccccc3)c2c1 ZINC000002018025 181131840 /nfs/dbraw/zinc/13/18/40/181131840.db2.gz VDSVHHGVSMIFOY-UHFFFAOYSA-N 0 0 246.269 3.271 10 30 BGEERN CCc1ccc2c(c1)C(=O)C1=C(CCCC1)C2=O ZINC000002018723 187245584 /nfs/dbraw/zinc/24/55/84/187245584.db2.gz PXLXSNXYTNRKFR-UHFFFAOYSA-N 0 0 240.302 3.499 10 30 BGEERN CC(C)[C@](C#N)(CC[NH+](C)C)c1ccccc1 ZINC000002020637 342714443 /nfs/dbraw/zinc/71/44/43/342714443.db2.gz JDFNKNOHDAMUJN-OAHLLOKOSA-N 0 0 230.355 3.056 10 30 BGEERN CC(C)[C@@](C#N)(CC[NH+](C)C)c1ccccc1 ZINC000002020638 342714383 /nfs/dbraw/zinc/71/43/83/342714383.db2.gz JDFNKNOHDAMUJN-HNNXBMFYSA-N 0 0 230.355 3.056 10 30 BGEERN C=CCOc1c(C)cc(C(=O)OCC)cc1C ZINC000002020803 368737230 /nfs/dbraw/zinc/73/72/30/368737230.db2.gz RJIKVTNJKCUWOA-UHFFFAOYSA-N 0 0 234.295 3.045 10 30 BGEERN C=CCc1cc(C(=O)OCC)cc(CCC)c1O ZINC000002020806 368737868 /nfs/dbraw/zinc/73/78/68/368737868.db2.gz HGBSODFOTQNLSP-UHFFFAOYSA-N 0 0 248.322 3.250 10 30 BGEERN CCC(C)(C)c1ccc(OC[C@@H]2CO2)cc1 ZINC000002045236 168306170 /nfs/dbraw/zinc/30/61/70/168306170.db2.gz QFEGAVQVJBCKEP-CYBMUJFWSA-N 0 0 220.312 3.152 10 30 BGEERN CO[C@]1(c2ccc(Cl)cc2)OC12CCCC2 ZINC000002046633 174917402 /nfs/dbraw/zinc/91/74/02/174917402.db2.gz VCMUGLNXLKUPOA-CYBMUJFWSA-N 0 0 238.714 3.482 10 30 BGEERN C#C[C@](O)(c1ccccc1)C1CCCCC1 ZINC000002048644 368744804 /nfs/dbraw/zinc/74/48/04/368744804.db2.gz NLZBBWBRNFDIFG-HNNXBMFYSA-N 0 0 214.308 3.088 10 30 BGEERN COc1ccc2nc(C)cc(SCC#N)c2c1 ZINC000002072362 175228059 /nfs/dbraw/zinc/22/80/59/175228059.db2.gz DPEUAQMZTYVOBY-UHFFFAOYSA-N 0 0 244.319 3.168 10 30 BGEERN CCCCCCCOC(=O)c1ccccc1N ZINC000002165077 368762349 /nfs/dbraw/zinc/76/23/49/368762349.db2.gz ZQISIIMREGXNOS-UHFFFAOYSA-N 0 0 235.327 3.396 10 30 BGEERN Fc1ccc(C#Cc2ccccc2)cc1F ZINC000002245496 368139272 /nfs/dbraw/zinc/13/92/72/368139272.db2.gz RVFOPSBVZKLHOG-UHFFFAOYSA-N 0 0 214.214 3.365 10 30 BGEERN O=C(C#Cc1ccccc1)C1CCCCC1 ZINC000002245588 368139362 /nfs/dbraw/zinc/13/93/62/368139362.db2.gz PFIKCDNZZJYSMK-UHFFFAOYSA-N 0 0 212.292 3.188 10 30 BGEERN C=C(C)C(=O)OCc1cccc2ccccc21 ZINC000002379157 411235147 /nfs/dbraw/zinc/23/51/47/411235147.db2.gz XUFGRSOFTCSQJA-UHFFFAOYSA-N 0 0 226.275 3.459 10 30 in-vitro BGEERN N#Cc1cccc(Cl)c1C(F)(F)F ZINC000002384169 388671168 /nfs/dbraw/zinc/67/11/68/388671168.db2.gz LEDKNKPTNXENHI-UHFFFAOYSA-N 0 0 205.566 3.230 10 30 BGEERN COc1ccc(-c2ccc(C#N)s2)cc1 ZINC000002385705 175032466 /nfs/dbraw/zinc/03/24/66/175032466.db2.gz KLOBIDFRJPQTOF-UHFFFAOYSA-N 0 0 215.277 3.295 10 30 BGEERN N#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)s1 ZINC000002385726 368805815 /nfs/dbraw/zinc/80/58/15/368805815.db2.gz PGBLRLAMGQVKMS-UHFFFAOYSA-N 0 0 230.248 3.195 10 30 BGEERN O=CCCCCOc1ccc(Cl)cc1 ZINC000002512570 363173508 /nfs/dbraw/zinc/17/35/08/363173508.db2.gz LSDQSFHVEXRKLV-UHFFFAOYSA-N 0 0 212.676 3.088 10 30 BGEERN CCCCO/C(=C/C(=O)C(F)(F)F)CC ZINC000002525712 398280513 /nfs/dbraw/zinc/28/05/13/398280513.db2.gz CQCDHDOIRRIQSO-BQYQJAHWSA-N 0 0 224.222 3.228 10 30 BGEERN N/C(=N\O)c1c2ccccc2cc2ccccc21 ZINC000002547499 181181196 /nfs/dbraw/zinc/18/11/96/181181196.db2.gz PLBJQVVEGZMAQR-UHFFFAOYSA-N 0 0 236.274 3.088 10 30 BGEERN CC[C@@](C)(C#N)Nc1ccc(Cl)cc1 ZINC000002551100 171163222 /nfs/dbraw/zinc/16/32/22/171163222.db2.gz VSKZXTBQMLPWBZ-NSHDSACASA-N 0 0 208.692 3.444 10 30 BGEERN CC(C)(C)C(=O)/C=C/c1ccc(F)cc1 ZINC000002565553 342732390 /nfs/dbraw/zinc/73/23/90/342732390.db2.gz OGLJMBPWZUVBMT-RMKNXTFCSA-N 0 0 206.260 3.454 10 30 BGEERN Cc1ccc(NC=CC(=O)C(F)(F)F)c(C)c1 ZINC000002566977 178711204 /nfs/dbraw/zinc/71/12/04/178711204.db2.gz DYYPRWHLAFTXSZ-AATRIKPKSA-N 0 0 243.228 3.360 10 30 BGEERN C(=N/c1nc2ccccc2s1)\c1ccccn1 ZINC000002571633 166229718 /nfs/dbraw/zinc/22/97/18/166229718.db2.gz XQJBJGMGECRVEP-OQLLNIDSSA-N 0 0 239.303 3.442 10 30 BGEERN CCOP(=O)(/N=C/c1ccccc1)OCC ZINC000002572414 368849590 /nfs/dbraw/zinc/84/95/90/368849590.db2.gz IQUMCQQDTFOCBW-ZRDIBKRKSA-N 0 0 241.227 3.287 10 30 BGEERN CCCC(C#N)(CCC)c1ccc(O)c(O)c1 ZINC000002576305 368369817 /nfs/dbraw/zinc/36/98/17/368369817.db2.gz DGDYJEJEVPOEHQ-UHFFFAOYSA-N 0 0 233.311 3.459 10 30 BGEERN CCCCCCCOc1ccc([N+](=O)[O-])cn1 ZINC000002576337 342725323 /nfs/dbraw/zinc/72/53/23/342725323.db2.gz LZWYNNSISLKMAM-UHFFFAOYSA-N 0 0 238.287 3.339 10 30 BGEERN CCCCCCCC[C@H](C#N)C(=O)OCC ZINC000002578844 368849561 /nfs/dbraw/zinc/84/95/61/368849561.db2.gz PKUDKDTUYLGAJM-GFCCVEGCSA-N 0 0 225.332 3.440 10 30 BGEERN C=CC(=O)Cc1ccc(Cl)cc1Cl ZINC000002579486 350894905 /nfs/dbraw/zinc/89/49/05/350894905.db2.gz MXCFHRQQZNWUED-UHFFFAOYSA-N 0 0 215.079 3.291 10 30 BGEERN C=CC(=O)Cc1c(Cl)cccc1Cl ZINC000002579490 188275073 /nfs/dbraw/zinc/27/50/73/188275073.db2.gz JZORGNJVZXGJEP-UHFFFAOYSA-N 0 0 215.079 3.291 10 30 BGEERN C=CC(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000002579492 187246038 /nfs/dbraw/zinc/24/60/38/187246038.db2.gz VCWNWDKJUZIOKB-UHFFFAOYSA-N 0 0 215.079 3.291 10 30 BGEERN C=CC(=O)c1cccc(Cl)c1Cl ZINC000002579519 188100598 /nfs/dbraw/zinc/10/05/98/188100598.db2.gz GSXRLRZDKZRIGE-UHFFFAOYSA-N 0 0 201.052 3.362 10 30 BGEERN C=CC(=O)c1ccc(Cl)cc1Cl ZINC000002579521 188100782 /nfs/dbraw/zinc/10/07/82/188100782.db2.gz GHMVIYIMUFPEHN-UHFFFAOYSA-N 0 0 201.052 3.362 10 30 BGEERN C=CC(=O)c1cc(Cl)ccc1Cl ZINC000002579525 187926573 /nfs/dbraw/zinc/92/65/73/187926573.db2.gz HVAHJXRHYFFOPV-UHFFFAOYSA-N 0 0 201.052 3.362 10 30 BGEERN C=CC(=O)c1c(Cl)cccc1Cl ZINC000002579530 350894771 /nfs/dbraw/zinc/89/47/71/350894771.db2.gz ZLAGQNCWTXVMPL-UHFFFAOYSA-N 0 0 201.052 3.362 10 30 BGEERN C=CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000002579531 187926879 /nfs/dbraw/zinc/92/68/79/187926879.db2.gz KOMDGCRJDVBLLQ-UHFFFAOYSA-N 0 0 201.052 3.362 10 30 BGEERN C=CC(=O)c1cc(Cl)cc(Cl)c1 ZINC000002579535 188275050 /nfs/dbraw/zinc/27/50/50/188275050.db2.gz XRCUSIUNWGIIEQ-UHFFFAOYSA-N 0 0 201.052 3.362 10 30 BGEERN C(=N\C1CCCCC1)\c1ccc2c(c1)OCO2 ZINC000002753426 166229644 /nfs/dbraw/zinc/22/96/44/166229644.db2.gz VLRUOGHIEVUWEB-DHDCSXOGSA-N 0 0 231.295 3.167 10 30 BGEERN CC[C@@H](C)/N=C\c1c(Cl)nc2sccn12 ZINC000003028525 170676751 /nfs/dbraw/zinc/67/67/51/170676751.db2.gz NQYVQAKAKCIQBT-WCLCAVJRSA-N 0 0 241.747 3.267 10 30 BGEERN CC[C@H](C)/N=C\c1c(Cl)nc2sccn12 ZINC000003028527 171246057 /nfs/dbraw/zinc/24/60/57/171246057.db2.gz NQYVQAKAKCIQBT-WSPCNJHZSA-N 0 0 241.747 3.267 10 30 BGEERN CC(=O)/C=C/c1c(C)oc2ccccc21 ZINC000003097092 371871842 /nfs/dbraw/zinc/87/18/42/371871842.db2.gz FOTISSKHJRTQCF-BQYQJAHWSA-N 0 0 200.237 3.343 10 30 BGEERN CN(C)c1ccc(C#Cc2ccccc2)cc1 ZINC000003101831 188282920 /nfs/dbraw/zinc/28/29/20/188282920.db2.gz WBLCYYFORJVCJV-UHFFFAOYSA-N 0 0 221.303 3.152 10 30 BGEERN O=C1c2ccccc2CC/C1=C/c1ccncc1 ZINC000003119594 182713717 /nfs/dbraw/zinc/71/37/17/182713717.db2.gz BMJBYWJCQGXHFI-KAMYIIQDSA-N 0 0 235.286 3.294 10 30 BGEERN Oc1ccc(/C=N/c2ccc3nccnc3c2)cc1 ZINC000003157836 183267617 /nfs/dbraw/zinc/26/76/17/183267617.db2.gz MVZGGXVUNTUNMU-VCHYOVAHSA-N 0 0 249.273 3.086 10 30 BGEERN COc1ccc(O)c(/C=N/c2ccccc2)c1 ZINC000003167905 188100958 /nfs/dbraw/zinc/10/09/58/188100958.db2.gz OZUBFLPYRPJKQL-XNTDXEJSSA-N 0 0 227.263 3.151 10 30 BGEERN Clc1ccccc1/C=N/NC1=NCCCCC1 ZINC000003197476 371909496 /nfs/dbraw/zinc/90/94/96/371909496.db2.gz VWDZYWLHXSGHIY-MHWRWJLKSA-N 0 0 249.745 3.236 10 30 BGEERN COc1ccc2c(c1)CCC1=CC(=O)CC[C@@]21C ZINC000003472864 175207991 /nfs/dbraw/zinc/20/79/91/175207991.db2.gz WTYBXEAFRVBVPY-MRXNPFEDSA-N 0 0 242.318 3.188 10 30 BGEERN N#Cc1cc(N)ccc1/C=C/c1ccccc1 ZINC000003598516 181089437 /nfs/dbraw/zinc/08/94/37/181089437.db2.gz IEOIOVRVJPHUGJ-VOTSOKGWSA-N 0 0 220.275 3.311 10 30 BGEERN CC(C)(C)CCC#C[C@@H]1C[C@H]1c1c[nH]cn1 ZINC000003823435 166554780 /nfs/dbraw/zinc/55/47/80/166554780.db2.gz CVKJAXCQPFOAIN-VXGBXAGGSA-N 0 0 216.328 3.343 10 30 investigational BGEERN SCCCCOc1ccccc1Cl ZINC000003876730 188160485 /nfs/dbraw/zinc/16/04/85/188160485.db2.gz AEQXFOQCYAEEBR-UHFFFAOYSA-N 0 0 216.733 3.429 10 30 BGEERN CC[C@](C)(C#N)Nc1ccc(Cl)cc1 ZINC000003958349 372101013 /nfs/dbraw/zinc/10/10/13/372101013.db2.gz VSKZXTBQMLPWBZ-LLVKDONJSA-N 0 0 208.692 3.444 10 30 BGEERN COc1ccc2c(c1)CCC1=CC(=O)CC[C@]21C ZINC000003978237 175207703 /nfs/dbraw/zinc/20/77/03/175207703.db2.gz WTYBXEAFRVBVPY-INIZCTEOSA-N 0 0 242.318 3.188 10 30 in-vitro BGEERN C=C1C(=O)O[C@H]2[C@H]1CC[C@@]1(C)CCCC(=C)[C@H]21 ZINC000004098048 290775258 /nfs/dbraw/zinc/77/52/58/290775258.db2.gz XUYAKPXYKQEFPD-SFDCQRBFSA-N 0 0 232.323 3.241 10 30 biogenic,in-vitro BGEERN C=C1C(=O)O[C@H]2C=C3CCC[C@H](C)[C@@]3(C)C[C@@H]12 ZINC000004098066 560195198 /nfs/dbraw/zinc/19/51/98/560195198.db2.gz OAPAQBTVYKCGMG-SUDQYYNISA-N 0 0 232.323 3.241 10 30 in-vitro BGEERN C=C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)CC[C@@H]12 ZINC000004098104 560195311 /nfs/dbraw/zinc/19/53/11/560195311.db2.gz PJPHIAMRKUNVSU-NJZAAPMLSA-N 0 0 232.323 3.385 10 30 in-vitro BGEERN CC(C)=CCC[C@](C)(O)[C@@H]1CCC(C)=CC1=O ZINC000004098273 358227825 /nfs/dbraw/zinc/22/78/25/358227825.db2.gz HYQNKKAJVPMBDR-HIFRSBDPSA-N 0 0 236.355 3.409 10 30 endogenous,in-man BGEERN CCC1=C2CC[C@]3(C)[C@@H](O)CC[C@H]3[C@@H]2CCC1=O ZINC000004216572 342744536 /nfs/dbraw/zinc/74/45/36/342744536.db2.gz DOTDLCMVUVGSDP-VRKREXBASA-N 0 0 248.366 3.243 10 30 BGEERN C[C@H]1CCC[C@H]1/C(=N/O)c1ccccc1 ZINC000004301102 177138847 /nfs/dbraw/zinc/13/88/47/177138847.db2.gz WESHMPKYQQWPMA-PWIUWRDOSA-N 0 0 203.285 3.301 10 30 BGEERN Cc1ccc(/C=C/C(=O)c2ccccn2)cc1 ZINC000004314254 178354877 /nfs/dbraw/zinc/35/48/77/178354877.db2.gz QAXZVTXDKRUVTD-MDZDMXLPSA-N 0 0 223.275 3.286 10 30 BGEERN CC(C)(C)C#C/C=C/S(=O)(=O)c1ccccc1 ZINC000004422506 187537437 /nfs/dbraw/zinc/53/74/37/187537437.db2.gz QAZMYGSZRBYNSJ-XYOKQWHBSA-N 0 0 248.347 3.024 10 30 BGEERN C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C ZINC000004521158 574412316 /nfs/dbraw/zinc/41/23/16/574412316.db2.gz XPGWKKLDFXNBPJ-GPVWGEJLSA-N 0 0 220.356 3.484 10 30 endogenous,in-man BGEERN C[C@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C ZINC000004521159 177195870 /nfs/dbraw/zinc/19/58/70/177195870.db2.gz XPGWKKLDFXNBPJ-PLXWNWTRSA-N 0 0 220.356 3.484 10 30 in-man BGEERN C[C@@H]1CC[C@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C ZINC000004521160 176237399 /nfs/dbraw/zinc/23/73/99/176237399.db2.gz XPGWKKLDFXNBPJ-VDVLUQLZSA-N 0 0 220.356 3.484 10 30 in-man BGEERN C[C@H]1CC[C@H]2[C@@H]1[C@@H]1[C@H](CC[C@@]23CO3)C1(C)C ZINC000004521161 177206990 /nfs/dbraw/zinc/20/69/90/177206990.db2.gz XPGWKKLDFXNBPJ-QBOXMOKDSA-N 0 0 220.356 3.484 10 30 in-man BGEERN CC[C@H](C)C(C)N=Nc1nc2ccccc2[nH]1 ZINC000004864374 171246201 /nfs/dbraw/zinc/24/62/01/171246201.db2.gz QDONMAVBGIUAJF-RKMZRFOKSA-N 0 0 230.315 3.397 10 30 BGEERN Fc1ccc(C=NNc2ccccc2)cc1F ZINC000004921047 180961802 /nfs/dbraw/zinc/96/18/02/180961802.db2.gz KNPIOSWPEQOXAE-CXUHLZMHSA-N 0 0 232.233 3.411 10 30 BGEERN COc1cccc(C=NNc2ccc(C)cc2)c1 ZINC000004922465 175240986 /nfs/dbraw/zinc/24/09/86/175240986.db2.gz LECFJJMZPUSGLW-LFIBNONCSA-N 0 0 240.306 3.450 10 30 BGEERN Cc1cccc(NN=Cc2ccc(C#N)cc2)c1 ZINC000004923811 179120932 /nfs/dbraw/zinc/12/09/32/179120932.db2.gz DNJGNXNEWRNAPH-GZTJUZNOSA-N 0 0 235.290 3.313 10 30 BGEERN Oc1ccc(C=NNc2cccc(Cl)c2)cc1 ZINC000004924063 183266498 /nfs/dbraw/zinc/26/64/98/183266498.db2.gz SFJGMFOWKIRUAT-OQLLNIDSSA-N 0 0 246.697 3.492 10 30 BGEERN Cc1ccccc1NN=Cc1ccc(C#N)cc1 ZINC000004933214 179296346 /nfs/dbraw/zinc/29/63/46/179296346.db2.gz AEYCIXISPCIJFR-GZTJUZNOSA-N 0 0 235.290 3.313 10 30 BGEERN N#CCC[C@]1(c2ccccc2)CCCCC1=O ZINC000004974386 344875204 /nfs/dbraw/zinc/87/52/04/344875204.db2.gz ULQSBYHOJARFRN-HNNXBMFYSA-N 0 0 227.307 3.371 10 30 BGEERN C=C1C[C@]2(O)O[C@]3(C[C@@H]2C(C)C)[C@H](C)CC[C@H]13 ZINC000005037479 487931111 /nfs/dbraw/zinc/93/11/11/487931111.db2.gz QRMPRVXWPCLVNI-RYPNDVFKSA-N 0 0 236.355 3.112 10 30 in-man BGEERN CC(C)(C)N=CNc1ccc(-c2c[nH]cn2)cc1 ZINC000005114239 359654123 /nfs/dbraw/zinc/65/41/23/359654123.db2.gz KUEHILWIADUSSA-UHFFFAOYSA-N 0 0 242.326 3.315 10 30 BGEERN C=C(C)C[C@H](OC(C)=O)C(Cl)(Cl)Cl ZINC000005158306 369005861 /nfs/dbraw/zinc/00/58/61/369005861.db2.gz ZFIHZJPVRVOBFF-ZETCQYMHSA-N 0 0 245.533 3.255 10 30 BGEERN C=C(C)C[C@@H](OC(C)=O)C(Cl)(Cl)Cl ZINC000005158310 355355295 /nfs/dbraw/zinc/35/52/95/355355295.db2.gz ZFIHZJPVRVOBFF-SSDOTTSWSA-N 0 0 245.533 3.255 10 30 BGEERN CC(=O)CC[C@@H]1[C@H]2CC(=C(C)C)C(=O)C[C@@]12C ZINC000005158468 187469687 /nfs/dbraw/zinc/46/96/87/187469687.db2.gz HUZJLWLCLJEXEL-NFAWXSAZSA-N 0 0 234.339 3.307 10 30 endogenous,in-man BGEERN CC(=O)/C=C/c1ccccc1Br ZINC000005159272 384102749 /nfs/dbraw/zinc/10/27/49/384102749.db2.gz YEXZDFFGPWZWBU-VOTSOKGWSA-N 0 0 225.085 3.051 10 30 BGEERN N#Cc1ccc(/C=C/c2ccc(N)cc2)cc1 ZINC000005161810 387809329 /nfs/dbraw/zinc/80/93/29/387809329.db2.gz PBKCXBOIOVKRJK-OWOJBTEDSA-N 0 0 220.275 3.311 10 30 BGEERN N#CCN(Cc1ccccc1)c1ccccc1 ZINC000005162345 187247608 /nfs/dbraw/zinc/24/76/08/187247608.db2.gz GNBSIDZPFKKPIP-UHFFFAOYSA-N 0 0 222.291 3.217 10 30 BGEERN CC/C(C)=N/NC(=S)Nc1ccc(C)cc1 ZINC000005260967 384109814 /nfs/dbraw/zinc/10/98/14/384109814.db2.gz SICXRWJPSGZBAX-GXDHUFHOSA-N 0 0 235.356 3.067 10 30 BGEERN O[C@]1(C#CC(F)(F)F)CC[C@@H]2CCCC[C@@H]2C1 ZINC000005282871 183250139 /nfs/dbraw/zinc/25/01/39/183250139.db2.gz OYJKWNGEBYHWLF-TUAOUCFPSA-N 0 0 246.272 3.274 10 30 BGEERN O[C@]1(C#CC(F)(F)F)CC[C@@H]2CCCC[C@H]2C1 ZINC000005282889 183250476 /nfs/dbraw/zinc/25/04/76/183250476.db2.gz OYJKWNGEBYHWLF-SRVKXCTJSA-N 0 0 246.272 3.274 10 30 BGEERN C=CCCNC(=O)Cc1cccc2ccccc21 ZINC000005283046 166266419 /nfs/dbraw/zinc/26/64/19/166266419.db2.gz ZLHUFRKEVODYPR-UHFFFAOYSA-N 0 0 239.318 3.075 10 30 BGEERN C=C[C@H](Cc1ccccc1)n1nnc2ccccc21 ZINC000005283233 188225598 /nfs/dbraw/zinc/22/55/98/188225598.db2.gz LGURFYZGXYVQNS-CQSZACIVSA-N 0 0 249.317 3.401 10 30 BGEERN CC(C)CCC(=O)C#Cc1ccccc1 ZINC000005284505 346180275 /nfs/dbraw/zinc/18/02/75/346180275.db2.gz MZUQBONWRVNWNM-UHFFFAOYSA-N 0 0 200.281 3.043 10 30 BGEERN C=C[C@@H](CCCC)n1nnc2ccccc21 ZINC000005309943 188051883 /nfs/dbraw/zinc/05/18/83/188051883.db2.gz XPWHYOHTMQPDOO-NSHDSACASA-N 0 0 215.300 3.349 10 30 BGEERN CCCC[C@H](CC)[C@H](O)C#CC(F)(F)F ZINC000005309967 169000612 /nfs/dbraw/zinc/00/06/12/169000612.db2.gz ZEUYELAZIOLDLZ-VHSXEESVSA-N 0 0 222.250 3.129 10 30 BGEERN CCCC[C@H](CC)[C@@H](O)C#CC(F)(F)F ZINC000005309975 169000597 /nfs/dbraw/zinc/00/05/97/169000597.db2.gz ZEUYELAZIOLDLZ-UWVGGRQHSA-N 0 0 222.250 3.129 10 30 BGEERN CCC[C@@H](C#Cc1ccccc1)OCC ZINC000005310773 188051558 /nfs/dbraw/zinc/05/15/58/188051558.db2.gz GVVAOYLRFRECPB-AWEZNQCLSA-N 0 0 202.297 3.243 10 30 BGEERN C=CC(C)(C)c1cc2ccc(OC)cc2oc1=O ZINC000005355923 187922451 /nfs/dbraw/zinc/92/24/51/187922451.db2.gz BTXKAWICQLJRID-UHFFFAOYSA-N 0 0 244.290 3.265 10 30 endogenous,in-man BGEERN C=CC[C@@H]1CCC=NN1c1ccccc1 ZINC000005382815 132242988 /nfs/dbraw/zinc/24/29/88/132242988.db2.gz YBRPIIDAAXMOJK-GFCCVEGCSA-N 0 0 200.285 3.217 10 30 BGEERN C=CC[C@H]1CCC=NN1c1ccccc1 ZINC000005382821 132243031 /nfs/dbraw/zinc/24/30/31/132243031.db2.gz YBRPIIDAAXMOJK-LBPRGKRZSA-N 0 0 200.285 3.217 10 30 BGEERN CC(=N\O)/N=N\c1nc2ccccc2s1 ZINC000005412428 384114755 /nfs/dbraw/zinc/11/47/55/384114755.db2.gz DGDGKVHGYVTVRT-CNZPJCCLSA-N 0 0 220.257 3.188 10 30 BGEERN CC(=NNc1ccccc1C)c1cccnc1 ZINC000005417384 187757391 /nfs/dbraw/zinc/75/73/91/187757391.db2.gz UGLONCRORZRLCR-FOWTUZBSSA-N 0 0 225.295 3.226 10 30 BGEERN COc1cccc(C=NNc2ccc(F)cc2)c1 ZINC000005417556 175241044 /nfs/dbraw/zinc/24/10/44/175241044.db2.gz YEXPFDUIAIAFPD-MHWRWJLKSA-N 0 0 244.269 3.280 10 30 BGEERN CC[C@H](C(=O)NO)C1=CC[C@H](CC(C)C)CC1 ZINC000005420193 369026495 /nfs/dbraw/zinc/02/64/95/369026495.db2.gz AGOOQSJQDSBJGB-AAEUAGOBSA-N 0 0 239.359 3.291 10 30 BGEERN CC[C@H](C(=O)NO)C1=CC[C@@H](CC(C)C)CC1 ZINC000005420195 369026223 /nfs/dbraw/zinc/02/62/23/369026223.db2.gz AGOOQSJQDSBJGB-YPMHNXCESA-N 0 0 239.359 3.291 10 30 BGEERN CC[C@@H](C(=O)NO)C1=CC[C@H](CC(C)C)CC1 ZINC000005420215 369026179 /nfs/dbraw/zinc/02/61/79/369026179.db2.gz AGOOQSJQDSBJGB-WCQYABFASA-N 0 0 239.359 3.291 10 30 BGEERN CC[C@@H](C(=O)NO)C1=CC[C@@H](CC(C)C)CC1 ZINC000005420220 369026294 /nfs/dbraw/zinc/02/62/94/369026294.db2.gz AGOOQSJQDSBJGB-DGCLKSJQSA-N 0 0 239.359 3.291 10 30 BGEERN N#CCCNc1ccc(Cl)c(Cl)c1 ZINC000005427351 346219670 /nfs/dbraw/zinc/21/96/70/346219670.db2.gz FWYHPLBANASGGP-UHFFFAOYSA-N 0 0 215.083 3.319 10 30 BGEERN C=C(C)c1cccc(C(C)(C)NC(=O)NCC)c1 ZINC000005456399 187329045 /nfs/dbraw/zinc/32/90/45/187329045.db2.gz NDMOBPLIWUOLBO-UHFFFAOYSA-N 0 0 246.354 3.274 10 30 BGEERN C=C1CN=C(Nc2cccc(Cl)c2)S1 ZINC000005480541 188052418 /nfs/dbraw/zinc/05/24/18/188052418.db2.gz YWIOLCUCWGVYSP-UHFFFAOYSA-N 0 0 224.716 3.368 10 30 BGEERN C[C@H]1CCC[C@H](C)N1/N=C/c1ccc(C#N)cc1 ZINC000005505957 177130512 /nfs/dbraw/zinc/13/05/12/177130512.db2.gz CCMPVXYHVNGRRM-VYBPFTPOSA-N 0 0 241.338 3.155 10 30 BGEERN C[C@@H]1CCC[C@@H](C)N1/N=C/c1ccc(C#N)cc1 ZINC000005505958 176114468 /nfs/dbraw/zinc/11/44/68/176114468.db2.gz CCMPVXYHVNGRRM-MDDWGPDPSA-N 0 0 241.338 3.155 10 30 BGEERN O=[N+]([O-])c1ccccc1/N=C\c1ccc(F)cc1 ZINC000005514641 342765216 /nfs/dbraw/zinc/76/52/16/342765216.db2.gz KIGFOCJTMHBULS-DHDCSXOGSA-N 0 0 244.225 3.485 10 30 BGEERN COc1ccccc1N[C@H](C#N)c1ccccc1 ZINC000005550441 175339250 /nfs/dbraw/zinc/33/92/50/175339250.db2.gz CQIQVPIIDUCAME-CQSZACIVSA-N 0 0 238.290 3.372 10 30 BGEERN N#Cc1ccsc1Nc1ccccc1[N+](=O)[O-] ZINC000005582603 181161574 /nfs/dbraw/zinc/16/15/74/181161574.db2.gz BGBMKHNXWAGHQD-UHFFFAOYSA-N 0 0 245.263 3.272 10 30 in-vitro BGEERN Cc1ncc2c(c1C#N)-c1ccccc1CC2 ZINC000005587298 180175725 /nfs/dbraw/zinc/17/57/25/180175725.db2.gz IXUXWGOHHUDIBA-UHFFFAOYSA-N 0 0 220.275 3.027 10 30 BGEERN Cc1ncc2c(c1C#N)C(C)(C)CC2(C)C ZINC000005587307 180176484 /nfs/dbraw/zinc/17/64/84/180176484.db2.gz AAUGKDKCQWADOF-UHFFFAOYSA-N 0 0 214.312 3.221 10 30 BGEERN OC1(C#CC#Cc2ccccc2)CCCCCC1 ZINC000005601001 183014971 /nfs/dbraw/zinc/01/49/71/183014971.db2.gz FOLSAIRRNFJFNJ-UHFFFAOYSA-N 0 0 238.330 3.127 10 30 BGEERN O=C(/C=C/c1ccccc1)c1nc2ccccc2[nH]1 ZINC000005614745 385233565 /nfs/dbraw/zinc/23/35/65/385233565.db2.gz HRDWTSALKOENCD-ZHACJKMWSA-N 0 0 248.285 3.459 10 30 BGEERN C=C(C)C[C@H]1CCC(=O)N1CCc1ccccc1 ZINC000005631455 187537002 /nfs/dbraw/zinc/53/70/02/187537002.db2.gz GLVIUXBKUUTOLD-OAHLLOKOSA-N 0 0 243.350 3.186 10 30 BGEERN Cc1ccc(-c2csc(N)c2C#N)cc1C ZINC000005684414 178329824 /nfs/dbraw/zinc/32/98/24/178329824.db2.gz WYKFDXUCZLZBAP-UHFFFAOYSA-N 0 0 228.320 3.486 10 30 BGEERN Fc1cccc(Cl)c1C=NNc1ccccn1 ZINC000005694558 180999527 /nfs/dbraw/zinc/99/95/27/180999527.db2.gz DFIAVYFHNNUKLR-LZYBPNLTSA-N 0 0 249.676 3.320 10 30 BGEERN CSc1ccc(CN=Nc2ccccn2)cc1 ZINC000005694566 188277763 /nfs/dbraw/zinc/27/77/63/188277763.db2.gz DAYVDJPXCDPQEI-XNTDXEJSSA-N 0 0 243.335 3.250 10 30 BGEERN Cc1cccc(-c2csc(N)c2C#N)c1 ZINC000005711139 346966205 /nfs/dbraw/zinc/96/62/05/346966205.db2.gz PRUIRGGHSOQXHA-UHFFFAOYSA-N 0 0 214.293 3.177 10 30 BGEERN CC(C)CCCCCCOC[C@@H]1CO1 ZINC000005758400 384130532 /nfs/dbraw/zinc/13/05/32/384130532.db2.gz JSZKLRMSOMDYEI-GFCCVEGCSA-N 0 0 200.322 3.008 10 30 BGEERN CC(C)CCCCCCOC[C@H]1CO1 ZINC000005758401 166802779 /nfs/dbraw/zinc/80/27/79/166802779.db2.gz JSZKLRMSOMDYEI-LBPRGKRZSA-N 0 0 200.322 3.008 10 30 BGEERN CC(C)CCC[C@@H](C)CCOCC=O ZINC000005758715 384129715 /nfs/dbraw/zinc/12/97/15/384129715.db2.gz BGUUSKIYBZUCDC-GFCCVEGCSA-N 0 0 200.322 3.054 10 30 BGEERN CC(C)CCC[C@H](C)CCOCC=O ZINC000005759003 384130598 /nfs/dbraw/zinc/13/05/98/384130598.db2.gz BGUUSKIYBZUCDC-LBPRGKRZSA-N 0 0 200.322 3.054 10 30 BGEERN CC(C)Cc1ccc([C@@H](C)/C=N/O)cc1 ZINC000005760145 187413155 /nfs/dbraw/zinc/41/31/55/187413155.db2.gz TVVYFXMDNBMONX-LUHPIMIVSA-N 0 0 205.301 3.449 10 30 BGEERN CC(C)Cc1ccc([C@H](C)/C=N/O)cc1 ZINC000005760162 342769790 /nfs/dbraw/zinc/76/97/90/342769790.db2.gz TVVYFXMDNBMONX-ZECSTPGPSA-N 0 0 205.301 3.449 10 30 BGEERN COc1ccc(C2=CC(=O)CC(C)(C)C2)cc1 ZINC000005762092 175084201 /nfs/dbraw/zinc/08/42/01/175084201.db2.gz RUKWRQRZGWDIBR-UHFFFAOYSA-N 0 0 230.307 3.468 10 30 BGEERN CC(C)=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(C)=CC1=O ZINC000005766741 187811825 /nfs/dbraw/zinc/81/18/25/187811825.db2.gz ITIGZFMSPAFZAE-WHOFXGATSA-N 0 0 234.339 3.019 10 30 BGEERN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC=C(C)[C@@H]3C[C@H]12 ZINC000005767051 290775262 /nfs/dbraw/zinc/77/52/62/290775262.db2.gz PQRAHHQIYITFCT-QVHKTLOISA-N 0 0 232.323 3.241 10 30 biogenic BGEERN CC1=C[C@H]2O[C@@H]3CC[C@@](C)([C@]34CO4)[C@@]2(C)CC1 ZINC000005767442 560203209 /nfs/dbraw/zinc/20/32/09/560203209.db2.gz LZAJKCZTKKKZNT-QMIVOQANSA-N 0 0 234.339 3.069 10 30 in-vitro BGEERN O=C1CCCCC1=NNc1ccc(Cl)cc1 ZINC000005768669 182725524 /nfs/dbraw/zinc/72/55/24/182725524.db2.gz HQTYVILHKAIYRW-PTNGSMBKSA-N 0 0 236.702 3.251 10 30 BGEERN N#Cc1ccc(-c2ccc([N+](=O)[O-])s2)s1 ZINC000005770702 181095205 /nfs/dbraw/zinc/09/52/05/181095205.db2.gz BREYSZVPKQHFSZ-UHFFFAOYSA-N 0 0 236.277 3.256 10 30 BGEERN N/N=C/c1ccc(-c2cc3ccccc3[nH]2)s1 ZINC000005777096 181185361 /nfs/dbraw/zinc/18/53/61/181185361.db2.gz BRXPTNCIANQJMO-OVCLIPMQSA-N 0 0 241.319 3.189 10 30 BGEERN CCCCC1=CC(=O)c2ccccc2C1=O ZINC000005820065 188278035 /nfs/dbraw/zinc/27/80/35/188278035.db2.gz BAYPRHOLHCTNNC-UHFFFAOYSA-N 0 0 214.264 3.182 10 30 BGEERN CC/C=C/CCOC(=O)C#CCCCCC ZINC000005820077 167847730 /nfs/dbraw/zinc/84/77/30/167847730.db2.gz ANJQMBWSXVCLTG-SOFGYWHQSA-N 0 0 222.328 3.470 10 30 BGEERN O/N=C(/Cc1ccccc1)[C@@H]1Cc2ccccc21 ZINC000005850103 342770831 /nfs/dbraw/zinc/77/08/31/342770831.db2.gz GFXSHSVPTNZWSZ-KSPIOAOGSA-N 0 0 237.302 3.399 10 30 BGEERN O/N=C(/Cc1ccccc1)[C@H]1Cc2ccccc21 ZINC000005850110 342770836 /nfs/dbraw/zinc/77/08/36/342770836.db2.gz GFXSHSVPTNZWSZ-DZHJMQLISA-N 0 0 237.302 3.399 10 30 BGEERN N#Cc1c(N)cccc1Sc1ccccc1 ZINC000005939158 181077569 /nfs/dbraw/zinc/07/75/69/181077569.db2.gz MPKFSGFZCBOCIQ-UHFFFAOYSA-N 0 0 226.304 3.292 10 30 in-vivo BGEERN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(C)=C3C[C@H]12 ZINC000005950348 571690146 /nfs/dbraw/zinc/69/01/46/571690146.db2.gz OTDVFDVEFZSECW-UXIGCNINSA-N 0 0 232.323 3.385 10 30 endogenous,in-man BGEERN CCOc1cc(C#N)cc(Cl)c1OC(C)C ZINC000005953413 191123207 /nfs/dbraw/zinc/12/32/07/191123207.db2.gz ZNASAHVGTSEOGV-UHFFFAOYSA-N 0 0 239.702 3.398 10 30 BGEERN COC(=O)c1ccccc1/N=C/c1ccccc1 ZINC000005997555 173898421 /nfs/dbraw/zinc/89/84/21/173898421.db2.gz ZCFRWOFFFLZLDU-LFIBNONCSA-N 0 0 239.274 3.224 10 30 BGEERN COc1ccc2c(c1)[C@H]1CCCC[C@@H]1[C@H]1O[C@@H]21 ZINC000006018776 175216952 /nfs/dbraw/zinc/21/69/52/175216952.db2.gz SEEWCDWTXYKWKT-AZHAFVHUSA-N 0 0 230.307 3.423 10 30 BGEERN COc1ccc2cc([C@@H](C)C=O)ccc2c1 ZINC000006020347 175225029 /nfs/dbraw/zinc/22/50/29/175225029.db2.gz RCGQAPUWWHXBOK-JTQLQIEISA-N 0 0 214.264 3.151 10 30 BGEERN CC(C)=C1C[C@@H]2[C@@H](CC[C@H](C)O)[C@]2(C)CC1=O ZINC000006020654 560204417 /nfs/dbraw/zinc/20/44/17/560204417.db2.gz OQZCUYXRSFWCJU-ZGFBFQLVSA-N 0 0 236.355 3.099 10 30 biogenic,in-vitro BGEERN C[C@H](C=O)Cc1cccc(C(C)(C)C)c1 ZINC000006021018 176595906 /nfs/dbraw/zinc/59/59/06/176595906.db2.gz GLZRHVTZLDNUQP-NSHDSACASA-N 0 0 204.313 3.362 10 30 BGEERN COc1ccc2cc([C@H](C)C=O)ccc2c1 ZINC000006036079 175225153 /nfs/dbraw/zinc/22/51/53/175225153.db2.gz RCGQAPUWWHXBOK-SNVBAGLBSA-N 0 0 214.264 3.151 10 30 BGEERN C[C@@H](C=O)Cc1cccc(C(C)(C)C)c1 ZINC000006036834 342772681 /nfs/dbraw/zinc/77/26/81/342772681.db2.gz GLZRHVTZLDNUQP-LLVKDONJSA-N 0 0 204.313 3.362 10 30 BGEERN C=C(C)[C@@H]1CC[C@@]2(C)C(=O)CC[C@H](C)[C@]2(O)C1 ZINC000006037435 560204777 /nfs/dbraw/zinc/20/47/77/560204777.db2.gz BMGSSZITOGSORO-MYZSUADSSA-N 0 0 236.355 3.099 10 30 biogenic,in-vitro BGEERN N#Cc1c(Cl)cc(Cl)c(C#N)c1Cl ZINC000006091050 181074064 /nfs/dbraw/zinc/07/40/64/181074064.db2.gz YVSUWIHEYZXJGQ-UHFFFAOYSA-N 0 0 231.469 3.390 10 30 BGEERN c1ccc(C2CCCC2)c(OC[C@@H]2CO2)c1 ZINC000006095268 363032372 /nfs/dbraw/zinc/03/23/72/363032372.db2.gz NGWPLKBZYFYPHG-LBPRGKRZSA-N 0 0 218.296 3.122 10 30 BGEERN c1ccc(C2CCCC2)c(OC[C@H]2CO2)c1 ZINC000006095270 355860237 /nfs/dbraw/zinc/86/02/37/355860237.db2.gz NGWPLKBZYFYPHG-GFCCVEGCSA-N 0 0 218.296 3.122 10 30 BGEERN c1ccc(Cc2ccccc2OC[C@H]2CO2)cc1 ZINC000006096691 183410635 /nfs/dbraw/zinc/41/06/35/183410635.db2.gz WFRNIUYOWYOGTG-OAHLLOKOSA-N 0 0 240.302 3.055 10 30 BGEERN c1ccc(-c2ccc(C[C@@H]3CO3)cc2)cc1 ZINC000006116727 183379789 /nfs/dbraw/zinc/37/97/89/183379789.db2.gz RDLOKKQTHFQLMA-OAHLLOKOSA-N 0 0 210.276 3.295 10 30 BGEERN c1ccc(-c2ccc(C[C@H]3CO3)cc2)cc1 ZINC000006116728 183379091 /nfs/dbraw/zinc/37/90/91/183379091.db2.gz RDLOKKQTHFQLMA-HNNXBMFYSA-N 0 0 210.276 3.295 10 30 BGEERN N#Cc1ccc2c(c1)sc1ccccc1c2=O ZINC000006117564 181131497 /nfs/dbraw/zinc/13/14/97/181131497.db2.gz PEKGWSOIIJWWKO-UHFFFAOYSA-N 0 0 237.283 3.286 10 30 BGEERN O=C(c1ccccc1Cl)N(O)c1ccccc1 ZINC000006252293 342775641 /nfs/dbraw/zinc/77/56/41/342775641.db2.gz OYXVLSWOQNTUDB-UHFFFAOYSA-N 0 0 247.681 3.376 10 30 BGEERN C=C1CC[C@@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 ZINC000006361655 355364533 /nfs/dbraw/zinc/36/45/33/355364533.db2.gz NETSQGRTUNRXEO-RFGFWPKPSA-N 0 0 230.307 3.017 10 30 biogenic,in-vitro BGEERN C[C@@H](CCC=O)CCOCc1ccccc1 ZINC000006437094 175662757 /nfs/dbraw/zinc/66/27/57/175662757.db2.gz RKZYNDQFWFVEQV-ZDUSSCGKSA-N 0 0 220.312 3.209 10 30 BGEERN CSC(=NC#N)Nc1ccc(C)c(Cl)c1 ZINC000006488184 342692527 /nfs/dbraw/zinc/69/25/27/342692527.db2.gz YGTQNJJDKWLTDI-UHFFFAOYSA-N 0 0 239.731 3.070 10 30 BGEERN C(#Cc1cnc2ccccc2n1)c1ccccc1 ZINC000006529097 166225360 /nfs/dbraw/zinc/22/53/60/166225360.db2.gz FWAKFTPIYMVLDB-UHFFFAOYSA-N 0 0 230.270 3.030 10 30 BGEERN CC1(C)CCc2cc(C#N)c(Cl)nc2C1 ZINC000006617210 167944299 /nfs/dbraw/zinc/94/42/99/167944299.db2.gz RKICFLPSLQJSMF-UHFFFAOYSA-N 0 0 220.703 3.122 10 30 BGEERN C#CCOc1ccc(OCc2ccccc2)cc1 ZINC000006644687 355366265 /nfs/dbraw/zinc/36/62/65/355366265.db2.gz HUUBKHWJMFZVCT-UHFFFAOYSA-N 0 0 238.286 3.278 10 30 BGEERN COc1ccccc1-c1cccc(C#N)c1 ZINC000006794330 175309681 /nfs/dbraw/zinc/30/96/81/175309681.db2.gz ZLJZSLGPFPECRA-UHFFFAOYSA-N 0 0 209.248 3.234 10 30 BGEERN SCCOc1ccc(Cl)cc1Cl ZINC000006858639 360999130 /nfs/dbraw/zinc/99/91/30/360999130.db2.gz NWBIKKPQEAGQKH-UHFFFAOYSA-N 0 0 223.124 3.302 10 30 BGEERN N#Cc1ccc(-c2ccc3c(c2)CCO3)cc1 ZINC000006863174 370045445 /nfs/dbraw/zinc/04/54/45/370045445.db2.gz FPEUMQNRTGDNQG-UHFFFAOYSA-N 0 0 221.259 3.160 10 30 BGEERN Cc1nc2ccccc2n1Cc1ccc(C#N)cc1 ZINC000007200291 180104088 /nfs/dbraw/zinc/10/40/88/180104088.db2.gz JSPSUPLRVOMZRL-UHFFFAOYSA-N 0 0 247.301 3.265 10 30 BGEERN Cc1nc2ccccc2n1Cc1cccc(C#N)c1 ZINC000007200364 180103427 /nfs/dbraw/zinc/10/34/27/180103427.db2.gz CKAMPIULBZVJDB-UHFFFAOYSA-N 0 0 247.301 3.265 10 30 BGEERN C=C(Br)CNc1cccc(OC)c1 ZINC000007276250 188102933 /nfs/dbraw/zinc/10/29/33/188102933.db2.gz JSEQXGNBXCEKNX-UHFFFAOYSA-N 0 0 242.116 3.016 10 30 BGEERN Oc1cccc(C=NNc2cccc(Cl)c2)c1 ZINC000007949430 183288065 /nfs/dbraw/zinc/28/80/65/183288065.db2.gz JXLLGVPWEUQNDR-OQLLNIDSSA-N 0 0 246.697 3.492 10 30 BGEERN N#Cc1cccc(Oc2ccccc2[N+](=O)[O-])c1 ZINC000008063140 181143653 /nfs/dbraw/zinc/14/36/53/181143653.db2.gz QYSXJBNDVXPLLG-UHFFFAOYSA-N 0 0 240.218 3.259 10 30 BGEERN N#Cc1cccc(Nc2ccccc2[N+](=O)[O-])c1 ZINC000008149616 353695012 /nfs/dbraw/zinc/69/50/12/353695012.db2.gz TYSMIVMVXNWFTG-UHFFFAOYSA-N 0 0 239.234 3.210 10 30 BGEERN C=C(Br)CNc1ccc(C)cc1 ZINC000008411998 372704950 /nfs/dbraw/zinc/70/49/50/372704950.db2.gz YVENWGQGBFBFOT-UHFFFAOYSA-N 0 0 226.117 3.316 10 30 BGEERN N#Cc1ccc(CSc2ccccc2N)cc1 ZINC000008435805 181110713 /nfs/dbraw/zinc/11/07/13/181110713.db2.gz WWWPOHANXYXLAS-UHFFFAOYSA-N 0 0 240.331 3.433 10 30 BGEERN Cc1ccc([S@@](=O)/N=C/C(C)(C)C)cc1 ZINC000008550555 372758276 /nfs/dbraw/zinc/75/82/76/372758276.db2.gz GFBCPSJWQXLQMZ-GLNPCMGASA-N 0 0 223.341 3.135 10 30 BGEERN Cc1ccc([S@](=O)/N=C/C(C)(C)C)cc1 ZINC000008550556 372758348 /nfs/dbraw/zinc/75/83/48/372758348.db2.gz GFBCPSJWQXLQMZ-BMQCOBNYSA-N 0 0 223.341 3.135 10 30 BGEERN C=CCNC(=O)/C=C/c1cccc2ccccc12 ZINC000008554462 166362035 /nfs/dbraw/zinc/36/20/35/166362035.db2.gz VYDFJMDJISQLDP-ZHACJKMWSA-N 0 0 237.302 3.155 10 30 BGEERN CN(C)/C=C/C(=O)c1cc(Cl)cc(Cl)c1 ZINC000008663770 172349535 /nfs/dbraw/zinc/34/95/35/172349535.db2.gz BKUHHZMAJCOLAZ-ONEGZZNKSA-N 0 0 244.121 3.251 10 30 BGEERN N#CC[C@H]1CCC[C@@H](c2ccccc2)C1=O ZINC000009592689 181046427 /nfs/dbraw/zinc/04/64/27/181046427.db2.gz AEHRDIXLGSBYFB-OLZOCXBDSA-N 0 0 213.280 3.053 10 30 BGEERN N#CC[C@H]1CCC[C@H](c2ccccc2)C1=O ZINC000009592691 181045752 /nfs/dbraw/zinc/04/57/52/181045752.db2.gz AEHRDIXLGSBYFB-CHWSQXEVSA-N 0 0 213.280 3.053 10 30 BGEERN N#CC[C@@H]1CCC[C@@H](c2ccccc2)C1=O ZINC000009592693 181045003 /nfs/dbraw/zinc/04/50/03/181045003.db2.gz AEHRDIXLGSBYFB-STQMWFEESA-N 0 0 213.280 3.053 10 30 BGEERN N#CC[C@@H]1CCC[C@H](c2ccccc2)C1=O ZINC000009592695 181044868 /nfs/dbraw/zinc/04/48/68/181044868.db2.gz AEHRDIXLGSBYFB-QWHCGFSZSA-N 0 0 213.280 3.053 10 30 BGEERN C=CCN1C(=S)N=NC1c1ccc(C)c(C)c1 ZINC000009928069 384537673 /nfs/dbraw/zinc/53/76/73/384537673.db2.gz RWIJMGOZVDDVBI-UHFFFAOYSA-N 0 0 245.351 3.037 10 30 BGEERN Cc1cc(OCCC=O)ccc1C(C)C ZINC000011569672 178209477 /nfs/dbraw/zinc/20/94/77/178209477.db2.gz UNABFERLSQONAZ-UHFFFAOYSA-N 0 0 206.285 3.086 10 30 BGEERN Cc1ccc(C(C)C)cc1OCCC=O ZINC000011569675 178454657 /nfs/dbraw/zinc/45/46/57/178454657.db2.gz NVXRYCHWHDUKLU-UHFFFAOYSA-N 0 0 206.285 3.086 10 30 BGEERN CCC(C)(C)c1ccc(OCCC=O)cc1 ZINC000011569689 168305531 /nfs/dbraw/zinc/30/55/31/168305531.db2.gz YDIHZOVAIODKGT-UHFFFAOYSA-N 0 0 220.312 3.342 10 30 BGEERN O=CCCOc1ccccc1-c1ccccc1 ZINC000011569690 384459830 /nfs/dbraw/zinc/45/98/30/384459830.db2.gz LOEDJNJTJWDEDA-UHFFFAOYSA-N 0 0 226.275 3.321 10 30 BGEERN O=CCCOc1ccc(-c2ccccc2)cc1 ZINC000011569691 384458598 /nfs/dbraw/zinc/45/85/98/384458598.db2.gz JGVXWXXTFFDWCY-UHFFFAOYSA-N 0 0 226.275 3.321 10 30 BGEERN Cc1ccc(-c2ccc(OCC=O)cc2)cc1 ZINC000011584339 178324988 /nfs/dbraw/zinc/32/49/88/178324988.db2.gz KAKHVXJXJAIEIE-UHFFFAOYSA-N 0 0 226.275 3.240 10 30 BGEERN O=CCOc1c(Cl)cc(Cl)cc1Cl ZINC000011584345 384290319 /nfs/dbraw/zinc/29/03/19/384290319.db2.gz PRJBCNQRHBLCGB-UHFFFAOYSA-N 0 0 239.485 3.225 10 30 BGEERN CC(C)(C)CCC#C[C@@H]1C[C@@H]1c1c[nH]cn1 ZINC000011616887 343011606 /nfs/dbraw/zinc/01/16/06/343011606.db2.gz CVKJAXCQPFOAIN-NEPJUHHUSA-N 0 0 216.328 3.343 10 30 investigational BGEERN CC(C)(C)CCC#C[C@H]1C[C@H]1c1c[nH]cn1 ZINC000011616889 343011873 /nfs/dbraw/zinc/01/18/73/343011873.db2.gz CVKJAXCQPFOAIN-NWDGAFQWSA-N 0 0 216.328 3.343 10 30 investigational BGEERN N#Cc1cccnc1N1CCCc2ccccc21 ZINC000011633157 132320183 /nfs/dbraw/zinc/32/01/83/132320183.db2.gz QNYWVPZHSTWRFJ-UHFFFAOYSA-N 0 0 235.290 3.038 10 30 BGEERN CCCCC(=O)N(CCC#N)c1ccccc1 ZINC000011638457 168611034 /nfs/dbraw/zinc/61/10/34/168611034.db2.gz LQNGVTKGRZMUHS-UHFFFAOYSA-N 0 0 230.311 3.123 10 30 BGEERN CCC(CC)C(=O)N(CCC#N)c1ccccc1 ZINC000011638954 168333541 /nfs/dbraw/zinc/33/35/41/168333541.db2.gz LCDFHWWYOXQKTP-UHFFFAOYSA-N 0 0 244.338 3.369 10 30 BGEERN O/N=C/c1ccc(Oc2ccccc2)cc1 ZINC000011798310 345017105 /nfs/dbraw/zinc/01/71/05/345017105.db2.gz VFAKEXLPBVVCNC-GXDHUFHOSA-N 0 0 213.236 3.287 10 30 BGEERN CCCCOc1ccc(Cl)cc1C#N ZINC000011799395 168918571 /nfs/dbraw/zinc/91/85/71/168918571.db2.gz IDCAYUYRTCURKR-UHFFFAOYSA-N 0 0 209.676 3.391 10 30 BGEERN CCCOc1ccc(C#N)cc1Br ZINC000011800054 169316826 /nfs/dbraw/zinc/31/68/26/169316826.db2.gz OKYULOXGBSWQRZ-UHFFFAOYSA-N 0 0 240.100 3.110 10 30 BGEERN COc1cccc(Oc2ccc(C#N)cc2)c1 ZINC000011800643 175284946 /nfs/dbraw/zinc/28/49/46/175284946.db2.gz UTKIIZNPFKFHQX-UHFFFAOYSA-N 0 0 225.247 3.359 10 30 BGEERN COc1cccc(C#N)c1OCc1ccccc1 ZINC000011801462 345019520 /nfs/dbraw/zinc/01/95/20/345019520.db2.gz OWVMQGUXWXABQZ-UHFFFAOYSA-N 0 0 239.274 3.146 10 30 BGEERN CCC(C)(C)c1ccc(OCC#N)cc1 ZINC000011834384 168305500 /nfs/dbraw/zinc/30/55/00/168305500.db2.gz UMFIZSAUJNJDBI-UHFFFAOYSA-N 0 0 203.285 3.277 10 30 BGEERN N#CCOc1ccc(Oc2ccccc2)cc1 ZINC000011834415 181043928 /nfs/dbraw/zinc/04/39/28/181043928.db2.gz IMIQQOQWLNSBEB-UHFFFAOYSA-N 0 0 225.247 3.381 10 30 BGEERN Cc1cc(O[C@@H](C)C#N)ccc1C(C)C ZINC000011834524 178213532 /nfs/dbraw/zinc/21/35/32/178213532.db2.gz UCMBZBWCNIOBJD-NSHDSACASA-N 0 0 203.285 3.409 10 30 BGEERN Cc1cc(O[C@H](C)C#N)ccc1C(C)C ZINC000011834526 178213461 /nfs/dbraw/zinc/21/34/61/178213461.db2.gz UCMBZBWCNIOBJD-LLVKDONJSA-N 0 0 203.285 3.409 10 30 BGEERN C[C@@H](C#N)Oc1ccccc1C(C)(C)C ZINC000011834529 175598395 /nfs/dbraw/zinc/59/83/95/175598395.db2.gz ZKFJPMOTDXHPTD-JTQLQIEISA-N 0 0 203.285 3.275 10 30 BGEERN C[C@H](C#N)Oc1cc(Cl)ccc1Cl ZINC000011834536 176555322 /nfs/dbraw/zinc/55/53/22/176555322.db2.gz DSLGKYRVXFGOKC-ZCFIWIBFSA-N 0 0 216.067 3.284 10 30 BGEERN C[C@@H](C#N)Oc1cc(Cl)ccc1Cl ZINC000011834537 345028011 /nfs/dbraw/zinc/02/80/11/345028011.db2.gz DSLGKYRVXFGOKC-LURJTMIESA-N 0 0 216.067 3.284 10 30 BGEERN Cc1cc(O[C@H](C)C#N)cc(C)c1Cl ZINC000011834586 178213319 /nfs/dbraw/zinc/21/33/19/178213319.db2.gz VIFRDNXFZFTCEG-SECBINFHSA-N 0 0 209.676 3.248 10 30 BGEERN Cc1cc(O[C@@H](C)C#N)cc(C)c1Cl ZINC000011834590 178213611 /nfs/dbraw/zinc/21/36/11/178213611.db2.gz VIFRDNXFZFTCEG-VIFPVBQESA-N 0 0 209.676 3.248 10 30 BGEERN C[C@H](C#N)Oc1ccc(C(C)(C)C)cc1 ZINC000011834591 176555534 /nfs/dbraw/zinc/55/55/34/176555534.db2.gz VVHXMRBOBAXDON-SNVBAGLBSA-N 0 0 203.285 3.275 10 30 BGEERN C[C@@H](C#N)Oc1ccc(C(C)(C)C)cc1 ZINC000011834593 342843700 /nfs/dbraw/zinc/84/37/00/342843700.db2.gz VVHXMRBOBAXDON-JTQLQIEISA-N 0 0 203.285 3.275 10 30 BGEERN C[C@H](C#N)Oc1cccc(Cl)c1Cl ZINC000011834663 176555433 /nfs/dbraw/zinc/55/54/33/176555433.db2.gz LTYJPKJNYQVQNX-ZCFIWIBFSA-N 0 0 216.067 3.284 10 30 BGEERN C[C@@H](C#N)Oc1cccc(Cl)c1Cl ZINC000011834665 175598795 /nfs/dbraw/zinc/59/87/95/175598795.db2.gz LTYJPKJNYQVQNX-LURJTMIESA-N 0 0 216.067 3.284 10 30 BGEERN C[C@H](C#N)Oc1cc(Cl)cc(Cl)c1 ZINC000011944451 176555220 /nfs/dbraw/zinc/55/52/20/176555220.db2.gz ILUQEGJYTQDZFP-ZCFIWIBFSA-N 0 0 216.067 3.284 10 30 BGEERN Cc1ccc(O[C@H](C)C#N)c(Br)c1 ZINC000011944492 384727924 /nfs/dbraw/zinc/72/79/24/384727924.db2.gz NBNISEPGJWOZBF-MRVPVSSYSA-N 0 0 240.100 3.048 10 30 BGEERN Cc1ccc(O[C@@H](C)C#N)c(Br)c1 ZINC000011944496 384727047 /nfs/dbraw/zinc/72/70/47/384727047.db2.gz NBNISEPGJWOZBF-QMMMGPOBSA-N 0 0 240.100 3.048 10 30 BGEERN Cc1cc(O[C@H](C)C#N)ccc1Br ZINC000011944776 178213758 /nfs/dbraw/zinc/21/37/58/178213758.db2.gz UJOPBVUYPQJJAD-MRVPVSSYSA-N 0 0 240.100 3.048 10 30 BGEERN Cc1cc(O[C@@H](C)C#N)ccc1Br ZINC000011944778 178213619 /nfs/dbraw/zinc/21/36/19/178213619.db2.gz UJOPBVUYPQJJAD-QMMMGPOBSA-N 0 0 240.100 3.048 10 30 BGEERN N#Cc1cc2cccc(Cl)c2nc1Cl ZINC000011985182 181094048 /nfs/dbraw/zinc/09/40/48/181094048.db2.gz WEUSBSFSDRLGRG-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN Cc1ccccc1COc1cccc(/C=N/O)c1 ZINC000011993188 179285632 /nfs/dbraw/zinc/28/56/32/179285632.db2.gz URBVCDSEAABVKG-MHWRWJLKSA-N 0 0 241.290 3.382 10 30 BGEERN C=CCNC(=O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000012027763 166390041 /nfs/dbraw/zinc/39/00/41/166390041.db2.gz PFITUHDUPPTXSM-CYBMUJFWSA-N 0 0 245.366 3.291 10 30 BGEERN CN(C)/C=C\C(=O)c1ccc(Cl)c(Cl)c1 ZINC000012339996 523967719 /nfs/dbraw/zinc/96/77/19/523967719.db2.gz ABRRTQJUYQGWLY-WAYWQWQTSA-N 0 0 244.121 3.251 10 30 BGEERN CN(C)/C=C\C(=O)c1cc(Cl)ccc1Cl ZINC000012340110 523967826 /nfs/dbraw/zinc/96/78/26/523967826.db2.gz YYVRLHVUPJBXRX-WAYWQWQTSA-N 0 0 244.121 3.251 10 30 BGEERN CN(C)/C=C\C(=O)c1cccc(Cl)c1Cl ZINC000012340112 398097026 /nfs/dbraw/zinc/09/70/26/398097026.db2.gz ASPVWVLUKZKZFH-SREVYHEPSA-N 0 0 244.121 3.251 10 30 BGEERN CC1(C)[C@@H]2CC[C@@]1(C)C(O)=C2C(=O)C(F)(F)F ZINC000012358851 342849894 /nfs/dbraw/zinc/84/98/94/342849894.db2.gz VTCJAHCGQQPSAH-QNZJVTBRSA-N 0 0 248.244 3.386 10 30 BGEERN CC1(C)[C@H]2CC[C@]1(C)C(O)=C2C(=O)C(F)(F)F ZINC000012358852 342849922 /nfs/dbraw/zinc/84/99/22/342849922.db2.gz VTCJAHCGQQPSAH-KPSHDXLISA-N 0 0 248.244 3.386 10 30 BGEERN CSc1sc(C#N)c2c1-c1oncc1CC2 ZINC000012367110 342850035 /nfs/dbraw/zinc/85/00/35/342850035.db2.gz GLYIVRDQWFLMMG-UHFFFAOYSA-N 0 0 248.332 3.095 10 30 BGEERN Oc1ccccc1/N=C/C=N\c1ccccc1O ZINC000012405000 183300148 /nfs/dbraw/zinc/30/01/48/183300148.db2.gz FZKAPSZEPRQQGK-CKOAPEAFSA-N 0 0 240.262 3.203 10 30 BGEERN C[C@@H]1CCC[C@H](C)N1/N=C/c1ccc(C#N)cc1 ZINC000012616998 177114551 /nfs/dbraw/zinc/11/45/51/177114551.db2.gz CCMPVXYHVNGRRM-XOBNLNEMSA-N 0 0 241.338 3.155 10 30 BGEERN Cc1ccc2c(c1)CCCN2c1ncccc1C#N ZINC000012993292 132321718 /nfs/dbraw/zinc/32/17/18/132321718.db2.gz ZSAHSDWWVSRLQW-UHFFFAOYSA-N 0 0 249.317 3.346 10 30 BGEERN C(=N/c1cnc2ccccn12)\c1ccccc1 ZINC000013218532 166230230 /nfs/dbraw/zinc/23/02/30/166230230.db2.gz HNCFAUZSKXSGQV-XNTDXEJSSA-N 0 0 221.263 3.085 10 30 BGEERN N#Cc1c2cnccc2oc1-c1ccccc1 ZINC000013283773 181073029 /nfs/dbraw/zinc/07/30/29/181073029.db2.gz NCXQBDRZSOONBW-UHFFFAOYSA-N 0 0 220.231 3.366 10 30 BGEERN C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@@]3(C)O)C2(C)C ZINC000013373001 574413201 /nfs/dbraw/zinc/41/32/01/574413201.db2.gz FRMCCTDTYSRUBE-GGAZOKNXSA-N 0 0 220.356 3.386 10 30 endogenous,in-man BGEERN C=C1CC[C@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)C2(C)C ZINC000013373002 571699080 /nfs/dbraw/zinc/69/90/80/571699080.db2.gz FRMCCTDTYSRUBE-MJDBTJCESA-N 0 0 220.356 3.386 10 30 endogenous,in-man BGEERN C=C1CC[C@@H]2[C@@H]([C@@H]3[C@H]1CC[C@@]3(C)O)C2(C)C ZINC000013373003 571698766 /nfs/dbraw/zinc/69/87/66/571698766.db2.gz FRMCCTDTYSRUBE-WHRXGGIHSA-N 0 0 220.356 3.386 10 30 endogenous,in-man BGEERN Cc1coc2c1[C@](C)(O)C1=C(CCC[C@@H]1C)C2=O ZINC000013380920 187906029 /nfs/dbraw/zinc/90/60/29/187906029.db2.gz VNNQNPHIASWXBS-VXJOIVPMSA-N 0 0 246.306 3.108 10 30 BGEERN C/C(=N/O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000013394719 188105992 /nfs/dbraw/zinc/10/59/92/188105992.db2.gz PBHCUGBOUOHXDP-JHQQAASPSA-N 0 0 209.676 3.294 10 30 BGEERN C/C(=N/O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000013394722 188279848 /nfs/dbraw/zinc/27/98/48/188279848.db2.gz PBHCUGBOUOHXDP-RWUOYMPMSA-N 0 0 209.676 3.294 10 30 BGEERN CC(=CC(=O)C(F)(F)F)Nc1ccc(F)cc1 ZINC000013395960 166231090 /nfs/dbraw/zinc/23/10/90/166231090.db2.gz JXORBYOOTQYWQJ-SREVYHEPSA-N 0 0 247.191 3.273 10 30 BGEERN C=C(C)[C@@H]1CC[C@]2(C)CC[C@H](O)[C@]2(C(C)=O)C1 ZINC000013430828 574413271 /nfs/dbraw/zinc/41/32/71/574413271.db2.gz YALFFHSIVPCNLF-LXTVHRRPSA-N 0 0 236.355 3.099 10 30 endogenous,in-man BGEERN Cc1coc2c1C(=O)[C@@H]1O[C@]1(C)CC/C=C(\C)C2 ZINC000013456555 571701540 /nfs/dbraw/zinc/70/15/40/571701540.db2.gz CVIVANCKIBYAOP-KOMYPQRHSA-N 0 0 246.306 3.211 10 30 endogenous,in-man BGEERN C#C[C@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000013470343 166218428 /nfs/dbraw/zinc/21/84/28/166218428.db2.gz MXIFCKWMUUNDJR-CYBMUJFWSA-N 0 0 238.286 3.057 10 30 BGEERN C#C[C@@H](Cc1ccc(O)cc1)c1ccc(O)cc1 ZINC000013470344 166212436 /nfs/dbraw/zinc/21/24/36/166212436.db2.gz MXIFCKWMUUNDJR-ZDUSSCGKSA-N 0 0 238.286 3.057 10 30 BGEERN N#Cc1c2ncccc2[nH]c1NCc1ccccc1 ZINC000013490314 181078226 /nfs/dbraw/zinc/07/82/26/181078226.db2.gz CTXUHWVMPWZLTO-UHFFFAOYSA-N 0 0 248.289 3.047 10 30 BGEERN C=C[C@@]1(C)Cc2occ(C)c2[C@@H]2OC(=O)C(=C)[C@@H]21 ZINC000013532023 388159452 /nfs/dbraw/zinc/15/94/52/388159452.db2.gz VXZIFOKTSURLNL-YDHLFZDLSA-N 0 0 244.290 3.107 10 30 biogenic,in-vitro BGEERN c1ccc(C[C@@H]2O[C@@H]2c2ccccc2)cc1 ZINC000013532525 384366944 /nfs/dbraw/zinc/36/69/44/384366944.db2.gz ZMEQMWLSJBXCMR-LSDHHAIUSA-N 0 0 210.276 3.369 10 30 BGEERN c1ccc(C[C@H]2O[C@@H]2c2ccccc2)cc1 ZINC000013532529 183410932 /nfs/dbraw/zinc/41/09/32/183410932.db2.gz ZMEQMWLSJBXCMR-HUUCEWRRSA-N 0 0 210.276 3.369 10 30 BGEERN c1ccc(C[C@@H]2O[C@H]2c2ccccc2)cc1 ZINC000013532532 384365120 /nfs/dbraw/zinc/36/51/20/384365120.db2.gz ZMEQMWLSJBXCMR-GJZGRUSLSA-N 0 0 210.276 3.369 10 30 BGEERN c1ccc(C[C@H]2O[C@H]2c2ccccc2)cc1 ZINC000013532535 384365236 /nfs/dbraw/zinc/36/52/36/384365236.db2.gz ZMEQMWLSJBXCMR-CABCVRRESA-N 0 0 210.276 3.369 10 30 BGEERN C=CC[C@@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000013560918 343094336 /nfs/dbraw/zinc/09/43/36/343094336.db2.gz HIVDXGSTJNYIQP-GFCCVEGCSA-N 0 0 238.286 3.494 10 30 BGEERN C=CC[C@H]1Cc2c(ccc3ccccc32)OC1=O ZINC000013560919 343094409 /nfs/dbraw/zinc/09/44/09/343094409.db2.gz HIVDXGSTJNYIQP-LBPRGKRZSA-N 0 0 238.286 3.494 10 30 BGEERN C=Cc1ccc2c(c1)CCC1=C(C)C(=O)CCN21 ZINC000013580710 132321955 /nfs/dbraw/zinc/32/19/55/132321955.db2.gz JQCKDNRTXXZOAA-UHFFFAOYSA-N 0 0 239.318 3.329 10 30 BGEERN CCc1ccc2c(c1)CCC1=C(C)C(=O)CCN21 ZINC000013580712 132322125 /nfs/dbraw/zinc/32/21/25/132322125.db2.gz FEJNMEWMOGJDIN-UHFFFAOYSA-N 0 0 241.334 3.248 10 30 BGEERN N#Cc1cccc(-c2ccn(-c3ccccn3)c2)c1 ZINC000013582310 181133785 /nfs/dbraw/zinc/13/37/85/181133785.db2.gz GXXRNNGNWUNPKZ-UHFFFAOYSA-N 0 0 245.285 3.411 10 30 in-vivo BGEERN N#Cc1cccc(-n2ccc(-c3ccccn3)c2)c1 ZINC000013582313 188280144 /nfs/dbraw/zinc/28/01/44/188280144.db2.gz VWIHRRSEESXDSS-UHFFFAOYSA-N 0 0 245.285 3.411 10 30 in-vivo BGEERN CCCCCC[C@@H](C=O)NC(=O)OC(C)(C)C ZINC000013588591 168675858 /nfs/dbraw/zinc/67/58/58/168675858.db2.gz ZMKFPMNPEZOCGE-NSHDSACASA-N 0 0 243.347 3.049 10 30 BGEERN Cc1cccc(C(=O)/C=C/c2ccncc2)c1 ZINC000013602137 188106179 /nfs/dbraw/zinc/10/61/79/188106179.db2.gz WTOHVFLLUGNGKD-AATRIKPKSA-N 0 0 223.275 3.286 10 30 BGEERN C=CCc1ccc(O)cc1OCCCCC#N ZINC000013650597 187251217 /nfs/dbraw/zinc/25/12/17/187251217.db2.gz YGVAUQCHPKUHQH-UHFFFAOYSA-N 0 0 231.295 3.193 10 30 BGEERN Cc1nc(C#Cc2cccc(C)c2)cs1 ZINC000013680880 188225481 /nfs/dbraw/zinc/22/54/81/188225481.db2.gz LYHRSGPNRBPYDG-UHFFFAOYSA-N 0 0 213.305 3.160 10 30 in-vivo BGEERN Cc1nn(-c2ccc(C)cc2)c(Cl)c1C#N ZINC000013747033 178348046 /nfs/dbraw/zinc/34/80/46/178348046.db2.gz VUVGVGLPMYMWEY-UHFFFAOYSA-N 0 0 231.686 3.014 10 30 BGEERN CCSC(=N)Nc1ccccc1C(F)(F)F ZINC000013762689 387341325 /nfs/dbraw/zinc/34/13/25/387341325.db2.gz XAEUDEGRGXDPHH-UHFFFAOYSA-N 0 0 248.273 3.405 10 30 BGEERN CCC#CCSc1ccccc1OC(C)=O ZINC000013782089 343103550 /nfs/dbraw/zinc/10/35/50/343103550.db2.gz YSURFXWLBHUJCR-UHFFFAOYSA-N 0 0 234.320 3.117 10 30 BGEERN CC(=O)Oc1ccccc1SCCCCC#N ZINC000013782102 343103503 /nfs/dbraw/zinc/10/35/03/343103503.db2.gz JIITYQYRCZVJHH-UHFFFAOYSA-N 0 0 249.335 3.398 10 30 BGEERN CCCCC#CCOc1ccccc1OC(C)=O ZINC000013782107 355856469 /nfs/dbraw/zinc/85/64/69/355856469.db2.gz WYOSUADJFYXYQM-UHFFFAOYSA-N 0 0 246.306 3.184 10 30 BGEERN C(#CCCC1CCCC1)CCc1c[nH]cn1 ZINC000013795227 166224960 /nfs/dbraw/zinc/22/49/60/166224960.db2.gz XFHACGZTJUJXHB-UHFFFAOYSA-N 0 0 216.328 3.316 10 30 in-vivo BGEERN C[C@@H]1Cc2cc(Cl)ccc2N2CCC(=O)C=C12 ZINC000013813830 132322281 /nfs/dbraw/zinc/32/22/81/132322281.db2.gz DIDYGJJHMJNMJM-SECBINFHSA-N 0 0 247.725 3.195 10 30 BGEERN C[C@H]1Cc2cc(Cl)ccc2N2CCC(=O)C=C12 ZINC000013813833 132322442 /nfs/dbraw/zinc/32/24/42/132322442.db2.gz DIDYGJJHMJNMJM-VIFPVBQESA-N 0 0 247.725 3.195 10 30 BGEERN Cc1ccc2c(c1)[C@H](C)CC1=CC(=O)CCN21 ZINC000013813836 132322476 /nfs/dbraw/zinc/32/24/76/132322476.db2.gz JYYMPZBJCNUICS-LLVKDONJSA-N 0 0 227.307 3.165 10 30 BGEERN Cc1ccc2c(c1)[C@@H](C)CC1=CC(=O)CCN21 ZINC000013813840 132322445 /nfs/dbraw/zinc/32/24/45/132322445.db2.gz JYYMPZBJCNUICS-NSHDSACASA-N 0 0 227.307 3.165 10 30 BGEERN C[C@@H]1CC(=O)C=C2CCc3cc(Cl)ccc3N21 ZINC000013813844 132322320 /nfs/dbraw/zinc/32/23/20/132322320.db2.gz MOBQBGBOLOWQDH-SECBINFHSA-N 0 0 247.725 3.338 10 30 BGEERN C[C@H]1CC(=O)C=C2CCc3cc(Cl)ccc3N21 ZINC000013813847 132322308 /nfs/dbraw/zinc/32/23/08/132322308.db2.gz MOBQBGBOLOWQDH-VIFPVBQESA-N 0 0 247.725 3.338 10 30 BGEERN N#Cc1ccc([C@@H]2CCCCc3cncn32)cc1 ZINC000013820319 181130401 /nfs/dbraw/zinc/13/04/01/181130401.db2.gz IVAZIKNYMMXRJK-HNNXBMFYSA-N 0 0 237.306 3.071 10 30 BGEERN N#Cc1ccc([C@H]2CCCCc3cncn32)cc1 ZINC000013820321 181130615 /nfs/dbraw/zinc/13/06/15/181130615.db2.gz IVAZIKNYMMXRJK-OAHLLOKOSA-N 0 0 237.306 3.071 10 30 BGEERN C=Cc1cccc2c1C(=O)C(=O)C(C(C)C)=C2 ZINC000013821905 187251223 /nfs/dbraw/zinc/25/12/23/187251223.db2.gz UQFMUEPRQWOXID-UHFFFAOYSA-N 0 0 226.275 3.134 10 30 BGEERN CCc1cccc2c1C(=O)C(=O)C(C(C)C)=C2 ZINC000013821907 384872852 /nfs/dbraw/zinc/87/28/52/384872852.db2.gz HRZLZAJRQDMHLC-UHFFFAOYSA-N 0 0 228.291 3.054 10 30 BGEERN CC1(C)CCCc2c1ccc1c2C(=O)C(=O)C=C1 ZINC000013821938 343105198 /nfs/dbraw/zinc/10/51/98/343105198.db2.gz NUJIKIJQCXNJFW-UHFFFAOYSA-N 0 0 240.302 3.079 10 30 BGEERN Clc1ccc(Cl)c(NC2=NCCS2)c1 ZINC000013835949 362811018 /nfs/dbraw/zinc/81/10/18/362811018.db2.gz SUQYOBVZGVQPPQ-UHFFFAOYSA-N 0 0 247.150 3.317 10 30 BGEERN C=C(CC[C@@H]1C(C)(C)CCC[C@]1(C)O)C(C)=O ZINC000014447350 187907118 /nfs/dbraw/zinc/90/71/18/187907118.db2.gz URVNWRGNXHDYNR-HIFRSBDPSA-N 0 0 238.371 3.489 10 30 BGEERN CC(C)=C1C[C@H]2C(=C(C)CC1=O)CC[C@]2(C)O ZINC000014454028 388345983 /nfs/dbraw/zinc/34/59/83/388345983.db2.gz DAUDFKSHOYLOOB-ZFWWWQNUSA-N 0 0 234.339 3.163 10 30 BGEERN CC(C)=C1C[C@@H]2[C@@H](CC[C@@]2(C)O)C(C)=CC1=O ZINC000014454031 574413430 /nfs/dbraw/zinc/41/34/30/574413430.db2.gz RHBOHEXDGUVIIY-NJZAAPMLSA-N 0 0 234.339 3.019 10 30 endogenous,in-man BGEERN N#Cc1ccc(Oc2ccccc2)c([N+](=O)[O-])c1 ZINC000014492553 343125317 /nfs/dbraw/zinc/12/53/17/343125317.db2.gz MMDANAUOIBJCML-UHFFFAOYSA-N 0 0 240.218 3.259 10 30 BGEERN CC(C)=CCOc1ccc(CC#N)cc1 ZINC000014502958 560221969 /nfs/dbraw/zinc/22/19/69/560221969.db2.gz PIVHWVTWFKBBMW-UHFFFAOYSA-N 0 0 201.269 3.098 10 30 biogenic,in-vitro BGEERN C=CCc1ccc(OC(=O)/C(C)=C\C)cc1 ZINC000014680285 290776604 /nfs/dbraw/zinc/77/66/04/290776604.db2.gz MFVAGPYVXQOKCL-WZUFQYTHSA-N 0 0 216.280 3.287 10 30 biogenic,in-vitro BGEERN CCC/C=C/C(=O)CCc1ccc(O)c(OC)c1 ZINC000014708422 290779594 /nfs/dbraw/zinc/77/95/94/290779594.db2.gz PHHDVGGCTAPBHF-AATRIKPKSA-N 0 0 248.322 3.259 10 30 biogenic,in-vitro BGEERN Cc1coc2cc(C)c3c(c12)C=C(C)C(=O)C3=O ZINC000014765971 290779591 /nfs/dbraw/zinc/77/95/91/290779591.db2.gz NOOPZJRIWGLYAJ-UHFFFAOYSA-N 0 0 240.258 3.218 10 30 biogenic,in-vitro BGEERN C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H](O)[C@@]2(C(C)=O)C1 ZINC000014953417 571729116 /nfs/dbraw/zinc/72/91/16/571729116.db2.gz YALFFHSIVPCNLF-TUVASFSCSA-N 0 0 236.355 3.099 10 30 endogenous,in-man BGEERN N#CCC(=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000014960877 343136370 /nfs/dbraw/zinc/13/63/70/343136370.db2.gz PJRARCXCWZKMBP-UHFFFAOYSA-N 0 0 249.269 3.014 10 30 BGEERN N#CCC(=O)c1cccc(-c2ccccc2)c1 ZINC000014960881 343136404 /nfs/dbraw/zinc/13/64/04/343136404.db2.gz HECSGVSUFFZFSD-UHFFFAOYSA-N 0 0 221.259 3.450 10 30 BGEERN C#CC(=O)Nc1ccc(CCCCCC)cc1 ZINC000014969052 166108576 /nfs/dbraw/zinc/10/85/76/166108576.db2.gz SYSHNOJOKWQTRL-UHFFFAOYSA-N 0 0 229.323 3.381 10 30 BGEERN C#CC(=O)Oc1ccc(CCCCCC)cc1 ZINC000014969055 166109652 /nfs/dbraw/zinc/10/96/52/166109652.db2.gz IAEVDNHEIHTNJR-UHFFFAOYSA-N 0 0 230.307 3.348 10 30 in-vivo BGEERN C=C1C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@H](C)CC[C@H]13 ZINC000015160858 571733619 /nfs/dbraw/zinc/73/36/19/571733619.db2.gz DEBDFZGNZTYPMF-RJZRQDKASA-N 0 0 234.339 3.177 10 30 endogenous,in-man BGEERN C=C1C[C@@]2(O)O[C@]3(CC2=C(C)C)[C@@H]1CC[C@@H]3C ZINC000015160859 571733503 /nfs/dbraw/zinc/73/35/03/571733503.db2.gz DEBDFZGNZTYPMF-MYZSUADSSA-N 0 0 234.339 3.177 10 30 endogenous,in-man BGEERN C=C1C[C@@]2(O)O[C@@]3(CC2=C(C)C)[C@H](C)CC[C@@H]13 ZINC000015160860 571733571 /nfs/dbraw/zinc/73/35/71/571733571.db2.gz DEBDFZGNZTYPMF-PAPYEOQZSA-N 0 0 234.339 3.177 10 30 endogenous,in-man BGEERN C=C1[C@@H]2Cc3c(C)coc3C[C@@]2(C)CC[C@@H]1O ZINC000015221640 290776255 /nfs/dbraw/zinc/77/62/55/290776255.db2.gz HNLZDVOBUHDCLO-KCQAQPDRSA-N 0 0 232.323 3.020 10 30 biogenic,in-vitro BGEERN C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC=C(C)[C@@H]12 ZINC000015264867 352312360 /nfs/dbraw/zinc/31/23/60/352312360.db2.gz AVLOGKPJWQCTLP-IHRRRGAJSA-N 0 0 230.307 3.161 10 30 BGEERN Fc1ccc(CS)cc1Br ZINC000015442946 385273699 /nfs/dbraw/zinc/27/36/99/385273699.db2.gz OFZMWTIMGWFZRV-UHFFFAOYSA-N 0 0 221.094 3.018 10 30 BGEERN CCc1ccc(-n2c(C)cc(/C=N/O)c2C)cc1 ZINC000015745647 384440947 /nfs/dbraw/zinc/44/09/47/384440947.db2.gz GIEVZJITFCIQSG-MHWRWJLKSA-N 0 0 242.322 3.465 10 30 BGEERN O=C(C#Cc1ccccc1)/C=C/c1cccs1 ZINC000015784510 181852569 /nfs/dbraw/zinc/85/25/69/181852569.db2.gz PFSOKBWVFJVATA-ZHACJKMWSA-N 0 0 238.311 3.382 10 30 BGEERN C[C@@H]1CCC[C@@H]1/C(=N/O)c1ccccc1 ZINC000015923496 176125775 /nfs/dbraw/zinc/12/57/75/176125775.db2.gz WESHMPKYQQWPMA-JUSQLACISA-N 0 0 203.285 3.301 10 30 BGEERN C[C@H]1CCC[C@@H]1/C(=N/O)c1ccccc1 ZINC000015923498 177123566 /nfs/dbraw/zinc/12/35/66/177123566.db2.gz WESHMPKYQQWPMA-JYOSQDBOSA-N 0 0 203.285 3.301 10 30 BGEERN Fc1cccc(/C=N/N=C\c2cccc(F)c2)c1 ZINC000015953162 347136759 /nfs/dbraw/zinc/13/67/59/347136759.db2.gz YYMCVDNIIFNDJK-BUOZRGFLSA-N 0 0 244.244 3.418 10 30 BGEERN FC(F)(F)c1ccc2c(c1)CCC[C@H]1O[C@@H]21 ZINC000016083245 384451295 /nfs/dbraw/zinc/45/12/95/384451295.db2.gz XXGNUBPXBLLKKF-MNOVXSKESA-N 0 0 228.213 3.482 10 30 BGEERN FC(F)(F)c1ccc2c(c1)CCC[C@@H]1O[C@H]21 ZINC000016083248 180893811 /nfs/dbraw/zinc/89/38/11/180893811.db2.gz XXGNUBPXBLLKKF-WDEREUQCSA-N 0 0 228.213 3.482 10 30 BGEERN O=C(c1ccccc1)C1=CCC(F)(F)C=C1 ZINC000016158262 384454297 /nfs/dbraw/zinc/45/42/97/384454297.db2.gz HKCNCNXZAZPKDZ-UHFFFAOYSA-N 0 0 220.218 3.391 10 30 BGEERN N#CCC(=O)c1ccc(SC(F)(F)F)cc1 ZINC000016159899 342907593 /nfs/dbraw/zinc/90/75/93/342907593.db2.gz ZPQKZTBVLIEFTH-UHFFFAOYSA-N 0 0 245.225 3.395 10 30 BGEERN CC1=NOC(=O)/C1=C\c1ccc(C(C)(C)C)cc1 ZINC000016161100 168136756 /nfs/dbraw/zinc/13/67/56/168136756.db2.gz CTWBTCNZVYRBCE-LCYFTJDESA-N 0 0 243.306 3.300 10 30 BGEERN N#C[C@@H](Cc1ccc(O)cc1)c1ccccc1 ZINC000016931741 181055421 /nfs/dbraw/zinc/05/54/21/181055421.db2.gz YDQYAHRIMRZGHV-CQSZACIVSA-N 0 0 223.275 3.242 10 30 BGEERN N#Cc1cccc(-c2csc(C=O)c2)c1 ZINC000016946369 181133923 /nfs/dbraw/zinc/13/39/23/181133923.db2.gz RYONQMUCXMXKAL-UHFFFAOYSA-N 0 0 213.261 3.099 10 30 BGEERN C=C(c1ccc(C=O)cc1)C(F)(F)F ZINC000016947234 188224850 /nfs/dbraw/zinc/22/48/50/188224850.db2.gz KHMGSKYGPOOPSN-UHFFFAOYSA-N 0 0 200.159 3.075 10 30 BGEERN C=C(c1cccc(C=O)c1)C(F)(F)F ZINC000016947243 188225228 /nfs/dbraw/zinc/22/52/28/188225228.db2.gz SEXYVXCGMJESEA-UHFFFAOYSA-N 0 0 200.159 3.075 10 30 BGEERN CC(=O)c1ccc(-c2ccc(C#N)cc2)s1 ZINC000016948164 166450050 /nfs/dbraw/zinc/45/00/50/166450050.db2.gz FRAAEYTWXCCAFL-UHFFFAOYSA-N 0 0 227.288 3.489 10 30 BGEERN COC(=O)c1ccccc1-c1ccc(C#N)cc1 ZINC000016948330 388372222 /nfs/dbraw/zinc/37/22/22/388372222.db2.gz BZIJHPFIHALPPR-UHFFFAOYSA-N 0 0 237.258 3.012 10 30 BGEERN Oc1ccc(/N=C\c2cccs2)cc1 ZINC000017060048 183267629 /nfs/dbraw/zinc/26/76/29/183267629.db2.gz RVEBRJUUQOSBNV-WQLSENKSSA-N 0 0 203.266 3.204 10 30 BGEERN CC(=O)[C@@H]1CC[C@@H]2[C@@H](CCC3=CC(=O)CC[C@H]32)C1 ZINC000017285096 188281011 /nfs/dbraw/zinc/28/10/11/188281011.db2.gz FZBFFQIUPYHEAP-NOXHYTERSA-N 0 0 246.350 3.307 10 30 BGEERN Oc1ccccc1/C=N/[C@@H]1CCc2ccccc21 ZINC000017701358 183299791 /nfs/dbraw/zinc/29/97/91/183299791.db2.gz ZSAAOYBRSIULIX-QAEAHILHSA-N 0 0 237.302 3.499 10 30 BGEERN Oc1ccccc1/C=N/[C@H]1CCc2ccccc21 ZINC000017701360 183300467 /nfs/dbraw/zinc/30/04/67/183300467.db2.gz ZSAAOYBRSIULIX-VUVCFOEZSA-N 0 0 237.302 3.499 10 30 BGEERN CC(C)C(=O)/C=C1\Sc2ccccc2N1C ZINC000018190774 188171917 /nfs/dbraw/zinc/17/19/17/188171917.db2.gz BTBCUXLMZAUKJX-JYRVWZFOSA-N 0 0 233.336 3.295 10 30 BGEERN CCCOc1ccc([C@@H]2CO2)cc1OCCC ZINC000019262444 169321580 /nfs/dbraw/zinc/32/15/80/169321580.db2.gz BWASUZSIRHVNKR-AWEZNQCLSA-N 0 0 236.311 3.336 10 30 BGEERN CCCOc1ccc([C@H]2CO2)cc1OCCC ZINC000019262446 169322332 /nfs/dbraw/zinc/32/23/32/169322332.db2.gz BWASUZSIRHVNKR-CQSZACIVSA-N 0 0 236.311 3.336 10 30 BGEERN Cc1cc(OCc2ccc(C#N)cc2)ccc1N ZINC000019278175 178212669 /nfs/dbraw/zinc/21/26/69/178212669.db2.gz DMGDSNGKHBHXCV-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN CCN(C[C@@H]1CO1)c1cccc2ccccc21 ZINC000019403991 169888151 /nfs/dbraw/zinc/88/81/51/169888151.db2.gz ORRRUUKJOOYSEI-CYBMUJFWSA-N 0 0 227.307 3.065 10 30 BGEERN Cc1cc(OCc2ccccc2C#N)ccc1N ZINC000019407923 178213167 /nfs/dbraw/zinc/21/31/67/178213167.db2.gz ORMBGFRKNLRYNF-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN Fc1ccc(CS)c(Br)c1 ZINC000019414365 582522436 /nfs/dbraw/zinc/52/24/36/582522436.db2.gz HUKYPGJEXPYZBE-UHFFFAOYSA-N 0 0 221.094 3.018 10 30 BGEERN O=C(Nc1ccccc1)c1ccc(CS)cc1 ZINC000019415221 182378213 /nfs/dbraw/zinc/37/82/13/182378213.db2.gz WZFPNKPUWMEZRE-UHFFFAOYSA-N 0 0 243.331 3.369 10 30 BGEERN N#Cc1ccc(F)c(COC2CCCC2)c1 ZINC000019422118 181112688 /nfs/dbraw/zinc/11/26/88/181112688.db2.gz NLRFLAAOKTZANK-UHFFFAOYSA-N 0 0 219.259 3.157 10 30 BGEERN N#Cc1ccnc(Oc2ccc(Cl)cc2)c1 ZINC000019422180 181158098 /nfs/dbraw/zinc/15/80/98/181158098.db2.gz BDDGZMOTWFRAMO-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN CCCOc1ccc(CC/C(C)=N/O)cc1 ZINC000019423092 169317684 /nfs/dbraw/zinc/31/76/84/169317684.db2.gz MUUTZCMUNHENCI-SDNWHVSQSA-N 0 0 221.300 3.258 10 30 BGEERN N#Cc1ccc(COC2CCCCC2)cc1 ZINC000019423340 181110804 /nfs/dbraw/zinc/11/08/04/181110804.db2.gz ZMAMZRYOQJWAAT-UHFFFAOYSA-N 0 0 215.296 3.408 10 30 BGEERN CSc1cccc(Nc2ncccc2C#N)c1 ZINC000019423843 175581370 /nfs/dbraw/zinc/58/13/70/175581370.db2.gz UXDATQBBVYEGTF-UHFFFAOYSA-N 0 0 241.319 3.419 10 30 BGEERN N#Cc1ccc(Nc2ccc(F)c(F)c2F)nc1 ZINC000019423887 181126845 /nfs/dbraw/zinc/12/68/45/181126845.db2.gz IRACCHCXXUPQJC-UHFFFAOYSA-N 0 0 249.195 3.114 10 30 BGEERN N#Cc1ccccc1COC1CCCC1 ZINC000019424365 181146861 /nfs/dbraw/zinc/14/68/61/181146861.db2.gz JJJCHNJWJWQIPT-UHFFFAOYSA-N 0 0 201.269 3.017 10 30 BGEERN N#Cc1ccc(COCc2ccco2)c(F)c1 ZINC000019424408 181110698 /nfs/dbraw/zinc/11/06/98/181110698.db2.gz BOOWSWBGAKFYQJ-UHFFFAOYSA-N 0 0 231.226 3.007 10 30 BGEERN C[C@@H](Oc1ncccc1C#N)c1ccccc1 ZINC000019424478 176006631 /nfs/dbraw/zinc/00/66/31/176006631.db2.gz NVUMJDHMARELLJ-LLVKDONJSA-N 0 0 224.263 3.093 10 30 BGEERN C[C@H](Oc1ncccc1C#N)c1ccccc1 ZINC000019424480 177025541 /nfs/dbraw/zinc/02/55/41/177025541.db2.gz NVUMJDHMARELLJ-NSHDSACASA-N 0 0 224.263 3.093 10 30 BGEERN N#CCCN(c1ccccc1)c1ccc(C#N)cn1 ZINC000019425126 188172338 /nfs/dbraw/zinc/17/23/38/188172338.db2.gz XSIJRGZZXYTJLF-UHFFFAOYSA-N 0 0 248.289 3.005 10 30 BGEERN N#Cc1ccc(Nc2cccc3cccnc32)nc1 ZINC000019425611 188350371 /nfs/dbraw/zinc/35/03/71/188350371.db2.gz AASAKJPUWWIBJO-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN C[C@@H](Oc1cc(C#N)ccn1)c1ccccc1 ZINC000019426112 176003687 /nfs/dbraw/zinc/00/36/87/176003687.db2.gz XQQIERQITFGFNJ-LLVKDONJSA-N 0 0 224.263 3.093 10 30 BGEERN C[C@H](Oc1cc(C#N)ccn1)c1ccccc1 ZINC000019426114 177022401 /nfs/dbraw/zinc/02/24/01/177022401.db2.gz XQQIERQITFGFNJ-NSHDSACASA-N 0 0 224.263 3.093 10 30 BGEERN Cc1ccc(Oc2cc(C#N)ccn2)c(C)c1 ZINC000019426186 178820182 /nfs/dbraw/zinc/82/01/82/178820182.db2.gz GPTBMZGIMSICKO-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN COc1ccc(C)cc1Nc1cc(C#N)ccn1 ZINC000019427973 175079564 /nfs/dbraw/zinc/07/95/64/175079564.db2.gz MHXCVVRKMARLLG-UHFFFAOYSA-N 0 0 239.278 3.014 10 30 BGEERN N#CCCCOc1cccc(Br)c1 ZINC000019428246 188002835 /nfs/dbraw/zinc/00/28/35/188002835.db2.gz WAIYMXAUFHBNKT-UHFFFAOYSA-N 0 0 240.100 3.132 10 30 BGEERN COc1ccc(C)cc1Nc1ccc(C#N)cn1 ZINC000019428562 175079226 /nfs/dbraw/zinc/07/92/26/175079226.db2.gz ZGWFLYRJZOYRRK-UHFFFAOYSA-N 0 0 239.278 3.014 10 30 BGEERN Cc1ccccc1Nc1ccc(C#N)cn1 ZINC000019428913 179307857 /nfs/dbraw/zinc/30/78/57/179307857.db2.gz ICVIUGKHXJGNNP-UHFFFAOYSA-N 0 0 209.252 3.005 10 30 BGEERN Cc1ccc(-c2csc(CC#N)n2)s1 ZINC000019432524 178329742 /nfs/dbraw/zinc/32/97/42/178329742.db2.gz HJKNOCSZAXGHOJ-UHFFFAOYSA-N 0 0 220.322 3.246 10 30 BGEERN N#CCc1nc(-c2ccccc2F)cs1 ZINC000019435452 181049535 /nfs/dbraw/zinc/04/95/35/181049535.db2.gz JRHONXLZYUYQPL-UHFFFAOYSA-N 0 0 218.256 3.015 10 30 BGEERN N#Cc1ccc(F)c(COc2ccccc2)c1 ZINC000019436093 181112748 /nfs/dbraw/zinc/11/27/48/181112748.db2.gz ATUWQIQRRWDYFJ-UHFFFAOYSA-N 0 0 227.238 3.276 10 30 BGEERN CCOc1ccccc1Oc1ncccc1C#N ZINC000019436806 170597614 /nfs/dbraw/zinc/59/76/14/170597614.db2.gz HWEWDGISMVQNHH-UHFFFAOYSA-N 0 0 240.262 3.144 10 30 BGEERN N#Cc1ccc(OCc2ccccc2Cl)nc1 ZINC000019437133 181128920 /nfs/dbraw/zinc/12/89/20/181128920.db2.gz ADFWTSRDDXJSCQ-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN Cc1ccc(C)c(-c2csc(CC#N)n2)c1 ZINC000019437368 384521246 /nfs/dbraw/zinc/52/12/46/384521246.db2.gz MWSSDSHCFQXDKA-UHFFFAOYSA-N 0 0 228.320 3.493 10 30 BGEERN N#Cc1ccc(COC2CCCC2)cc1 ZINC000019437823 181110891 /nfs/dbraw/zinc/11/08/91/181110891.db2.gz MMHRDHYYSCAIDP-UHFFFAOYSA-N 0 0 201.269 3.017 10 30 BGEERN N#CCc1ccc(OCc2cccc(C#N)c2)cc1 ZINC000019437882 188350137 /nfs/dbraw/zinc/35/01/37/188350137.db2.gz LDICKDOWCNLKLN-UHFFFAOYSA-N 0 0 248.285 3.203 10 30 BGEERN CC(C)(C)[C@@H]1CCc2nc(CC#N)sc2C1 ZINC000019438493 187417332 /nfs/dbraw/zinc/41/73/32/187417332.db2.gz DBXCZEJDOBFYPK-SECBINFHSA-N 0 0 234.368 3.360 10 30 BGEERN CC(C)(C)[C@H]1CCc2nc(CC#N)sc2C1 ZINC000019438495 187417327 /nfs/dbraw/zinc/41/73/27/187417327.db2.gz DBXCZEJDOBFYPK-VIFPVBQESA-N 0 0 234.368 3.360 10 30 BGEERN Cc1ccccc1Oc1cc(C#N)ccn1 ZINC000019439944 179314066 /nfs/dbraw/zinc/31/40/66/179314066.db2.gz GGDVBPQMOUBPHM-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN N#CCc1nc(-c2cccc(F)c2)cs1 ZINC000019440272 188349644 /nfs/dbraw/zinc/34/96/44/188349644.db2.gz ICTZIPZXHZMFQA-UHFFFAOYSA-N 0 0 218.256 3.015 10 30 BGEERN Cc1cccc(Oc2cc(C#N)ccn2)c1C ZINC000019441295 179175820 /nfs/dbraw/zinc/17/58/20/179175820.db2.gz CVXAMBHCNARLAV-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN CCC(CC)C(=O)Nc1cccc(/C(C)=N/O)c1 ZINC000019442461 168341685 /nfs/dbraw/zinc/34/16/85/168341685.db2.gz WGTSUVDLGUCZBL-MHWRWJLKSA-N 0 0 248.326 3.260 10 30 BGEERN C/C(=N\O)c1ccc(NC(=O)C2CCCC2)cc1 ZINC000019470205 188107848 /nfs/dbraw/zinc/10/78/48/188107848.db2.gz SISAMNMBPGOJHD-MHWRWJLKSA-N 0 0 246.310 3.014 10 30 BGEERN CCc1ccc(Oc2ncccc2C#N)cc1 ZINC000019471791 171828185 /nfs/dbraw/zinc/82/81/85/171828185.db2.gz QHAHOPOSDZRBKK-UHFFFAOYSA-N 0 0 224.263 3.308 10 30 BGEERN Cc1ccc(Oc2ncccc2C#N)cc1 ZINC000019471937 178822047 /nfs/dbraw/zinc/82/20/47/178822047.db2.gz VKXGDTUOYQBTJM-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN CCOc1ccccc1Oc1cc(C#N)ccn1 ZINC000019473171 170597225 /nfs/dbraw/zinc/59/72/25/170597225.db2.gz GHMYSDBOSFETTI-UHFFFAOYSA-N 0 0 240.262 3.144 10 30 BGEERN Cc1cccc(Oc2ccc(C#N)cn2)c1C ZINC000019473915 179175680 /nfs/dbraw/zinc/17/56/80/179175680.db2.gz NKRBHVDWYRZLPS-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN N#Cc1cccc(OCc2cccs2)c1 ZINC000019473925 181142652 /nfs/dbraw/zinc/14/26/52/181142652.db2.gz UZEOZXZMABFJEO-UHFFFAOYSA-N 0 0 215.277 3.199 10 30 BGEERN N#Cc1cccnc1Oc1ccccc1Cl ZINC000019474205 181154010 /nfs/dbraw/zinc/15/40/10/181154010.db2.gz QTHMKSBDFDPLHI-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN Cc1ccc(Oc2cc(C#N)ccn2)cc1 ZINC000019474881 178820051 /nfs/dbraw/zinc/82/00/51/178820051.db2.gz OZHYAHYOVXOFAF-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN COc1ccc(C)cc1Nc1ncccc1C#N ZINC000019474969 175078852 /nfs/dbraw/zinc/07/88/52/175078852.db2.gz JAOUOJBGFQFURB-UHFFFAOYSA-N 0 0 239.278 3.014 10 30 BGEERN N#Cc1ccccc1OCc1cccs1 ZINC000019475326 181149853 /nfs/dbraw/zinc/14/98/53/181149853.db2.gz BYDQESFBSHMNKY-UHFFFAOYSA-N 0 0 215.277 3.199 10 30 BGEERN N#CCCCOCc1ccccc1Cl ZINC000019475442 188350159 /nfs/dbraw/zinc/35/01/59/188350159.db2.gz FGVMOJSAKNDKPZ-UHFFFAOYSA-N 0 0 209.676 3.160 10 30 BGEERN N#CCCCN1c2cccc3cccc(c23)C1=O ZINC000019476384 181036187 /nfs/dbraw/zinc/03/61/87/181036187.db2.gz AMCATHQMABWTDQ-UHFFFAOYSA-N 0 0 236.274 3.104 10 30 BGEERN COc1ccc(OCCC#N)c(C(C)(C)C)c1 ZINC000019476642 175172164 /nfs/dbraw/zinc/17/21/64/175172164.db2.gz QLBPPTGMRORCPP-UHFFFAOYSA-N 0 0 233.311 3.285 10 30 BGEERN Cc1cc(F)c2ncc(C#N)c(Cl)c2c1 ZINC000019476890 178075703 /nfs/dbraw/zinc/07/57/03/178075703.db2.gz GWRWYIJULIAVPV-UHFFFAOYSA-N 0 0 220.634 3.207 10 30 BGEERN N#Cc1ccnc(Oc2cccc(Cl)c2)c1 ZINC000019476960 181158312 /nfs/dbraw/zinc/15/83/12/181158312.db2.gz ZGZUCSROGIWHFY-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN Cc1ccccc1Oc1ncccc1C#N ZINC000019478743 179313976 /nfs/dbraw/zinc/31/39/76/179313976.db2.gz MHZPQZCJTLEIKZ-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN Cc1ccc(Oc2ncccc2C#N)c(C)c1 ZINC000019478791 178822100 /nfs/dbraw/zinc/82/21/00/178822100.db2.gz GBHZWAJMKHQHLY-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN CC(C)c1cccc(OCCCC#N)c1 ZINC000019479690 167635197 /nfs/dbraw/zinc/63/51/97/167635197.db2.gz KCMQTTSBOLNUJQ-UHFFFAOYSA-N 0 0 203.285 3.493 10 30 BGEERN Cc1ccc(Oc2ccc(C#N)cn2)c(C)c1 ZINC000019479701 178819485 /nfs/dbraw/zinc/81/94/85/178819485.db2.gz TWBYUGFBBCMFCU-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN C[C@@H](Oc1ccc(C#N)cn1)c1ccccc1 ZINC000019479914 176003869 /nfs/dbraw/zinc/00/38/69/176003869.db2.gz TWKNDILORBDHGE-LLVKDONJSA-N 0 0 224.263 3.093 10 30 BGEERN C[C@H](Oc1ccc(C#N)cn1)c1ccccc1 ZINC000019479916 177022706 /nfs/dbraw/zinc/02/27/06/177022706.db2.gz TWKNDILORBDHGE-NSHDSACASA-N 0 0 224.263 3.093 10 30 BGEERN Cc1ccccc1Nc1ncccc1C#N ZINC000019480499 179308018 /nfs/dbraw/zinc/30/80/18/179308018.db2.gz BLOYLTKAOTUXLQ-UHFFFAOYSA-N 0 0 209.252 3.005 10 30 BGEERN N#CCc1nc2c(s1)CCCc1ccccc1-2 ZINC000019480654 181049874 /nfs/dbraw/zinc/04/98/74/181049874.db2.gz NDQOOGBZTVISNM-UHFFFAOYSA-N 0 0 240.331 3.365 10 30 BGEERN N#CCC(=O)N(C1CCCCC1)C1CCCCC1 ZINC000019480794 181033387 /nfs/dbraw/zinc/03/33/87/181033387.db2.gz LCDCJBPLBRPXBH-UHFFFAOYSA-N 0 0 248.370 3.394 10 30 BGEERN N#Cc1ccc(OCc2cccs2)cc1 ZINC000019481365 181128702 /nfs/dbraw/zinc/12/87/02/181128702.db2.gz MKZNTUJAJJJBMS-UHFFFAOYSA-N 0 0 215.277 3.199 10 30 BGEERN Cc1ccc(Oc2ccc(C#N)cn2)cc1 ZINC000019481380 178819896 /nfs/dbraw/zinc/81/98/96/178819896.db2.gz IZHLMEHEGRNQMP-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN N#Cc1ccnc(Nc2cccc3ncccc32)c1 ZINC000019481578 181158163 /nfs/dbraw/zinc/15/81/63/181158163.db2.gz HHJUNUZGIXKNDY-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN N#CCCN(C/C=C/Cl)c1ccccc1 ZINC000019482194 181037280 /nfs/dbraw/zinc/03/72/80/181037280.db2.gz LYTGJSAOKXNYMN-XBXARRHUSA-N 0 0 220.703 3.159 10 30 BGEERN N#CCCN(C(=O)C1CCCC1)c1ccccc1 ZINC000019483076 188280954 /nfs/dbraw/zinc/28/09/54/188280954.db2.gz PLVRDZZKDCJPAN-UHFFFAOYSA-N 0 0 242.322 3.123 10 30 BGEERN Cc1cccc(Oc2cc(C#N)ccn2)c1 ZINC000019483325 179175538 /nfs/dbraw/zinc/17/55/38/179175538.db2.gz FHCPTNZJPKJRFX-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN CCc1ccc(Oc2ccc(C#N)cn2)cc1 ZINC000019483690 171828550 /nfs/dbraw/zinc/82/85/50/171828550.db2.gz BTDCXBHJKFJHSU-UHFFFAOYSA-N 0 0 224.263 3.308 10 30 BGEERN Cc1cc(Cl)ccc1OCCCC#N ZINC000019484268 178069006 /nfs/dbraw/zinc/06/90/06/178069006.db2.gz IPDSXOLGIZEJKV-UHFFFAOYSA-N 0 0 209.676 3.331 10 30 BGEERN N#Cc1ccc(F)c(COCc2ccco2)c1 ZINC000019484310 181112873 /nfs/dbraw/zinc/11/28/73/181112873.db2.gz UGKVZAUMIJBSED-UHFFFAOYSA-N 0 0 231.226 3.007 10 30 BGEERN Cc1ccc(Nc2cc(C#N)ccn2)cc1 ZINC000019484320 178778673 /nfs/dbraw/zinc/77/86/73/178778673.db2.gz XAPOQYFHSBSMEU-UHFFFAOYSA-N 0 0 209.252 3.005 10 30 BGEERN Cc1cc(Cl)cc(C)c1OCCC#N ZINC000019485168 178063752 /nfs/dbraw/zinc/06/37/52/178063752.db2.gz YWWOKBMKVZBCRZ-UHFFFAOYSA-N 0 0 209.676 3.249 10 30 BGEERN N#Cc1cccnc1Nc1ccc(F)c(F)c1F ZINC000019485184 181154305 /nfs/dbraw/zinc/15/43/05/181154305.db2.gz TZBXVJSGHCJMBX-UHFFFAOYSA-N 0 0 249.195 3.114 10 30 BGEERN N#CCCN(Cc1ccncc1)c1ccccc1 ZINC000019486753 181037685 /nfs/dbraw/zinc/03/76/85/181037685.db2.gz LQFIBVSMPRBCOM-UHFFFAOYSA-N 0 0 237.306 3.002 10 30 BGEERN N#Cc1cccnc1Nc1cccc2ncccc21 ZINC000019486827 181154126 /nfs/dbraw/zinc/15/41/26/181154126.db2.gz SEGSHBYYFOLTQC-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN CCc1sc(CC#N)nc1-c1ccccc1 ZINC000019487120 172129551 /nfs/dbraw/zinc/12/95/51/172129551.db2.gz UIYFRCCXXBZAHH-UHFFFAOYSA-N 0 0 228.320 3.439 10 30 BGEERN N#CCc1nc(-c2ccc(F)cc2F)cs1 ZINC000019488015 188108127 /nfs/dbraw/zinc/10/81/27/188108127.db2.gz ZWOWIZGVXMAGGB-UHFFFAOYSA-N 0 0 236.246 3.154 10 30 BGEERN CCN(c1ccccc1)c1ccc(C#N)cn1 ZINC000019489060 169943997 /nfs/dbraw/zinc/94/39/97/169943997.db2.gz QKAZDPITNIRSKK-UHFFFAOYSA-N 0 0 223.279 3.111 10 30 BGEERN Cc1ccccc1Nc1cc(C#N)ccn1 ZINC000019502311 179308649 /nfs/dbraw/zinc/30/86/49/179308649.db2.gz UTLFWOWAXOFHAZ-UHFFFAOYSA-N 0 0 209.252 3.005 10 30 BGEERN CCCOc1ccccc1OCCCC#N ZINC000019503048 169327516 /nfs/dbraw/zinc/32/75/16/169327516.db2.gz CCIHJWXQNWBOLB-UHFFFAOYSA-N 0 0 219.284 3.158 10 30 BGEERN N#CCCN(c1ccccc1)c1cc(C#N)ccn1 ZINC000019503225 188003842 /nfs/dbraw/zinc/00/38/42/188003842.db2.gz DJJKJZVLDVRMJX-UHFFFAOYSA-N 0 0 248.289 3.005 10 30 BGEERN N#CCc1ccc(OCc2ccccc2C#N)cc1 ZINC000019503601 188173510 /nfs/dbraw/zinc/17/35/10/188173510.db2.gz ZMONHOYARPEXNC-UHFFFAOYSA-N 0 0 248.285 3.203 10 30 BGEERN COc1ccc(-c2csc(CC#N)n2)cc1F ZINC000019504347 175037817 /nfs/dbraw/zinc/03/78/17/175037817.db2.gz VMOJOXZMBHOBAD-UHFFFAOYSA-N 0 0 248.282 3.024 10 30 BGEERN Cc1ccccc1-c1csc(CC#N)n1 ZINC000019504430 179237159 /nfs/dbraw/zinc/23/71/59/179237159.db2.gz NUVDVYRBDIOXRJ-UHFFFAOYSA-N 0 0 214.293 3.185 10 30 BGEERN N#CCCN(Cc1ccccn1)c1ccccc1 ZINC000019504486 181037695 /nfs/dbraw/zinc/03/76/95/181037695.db2.gz ABGBVVHMHIZPOG-UHFFFAOYSA-N 0 0 237.306 3.002 10 30 BGEERN N#Cc1ccc(COCc2ccccc2)cc1 ZINC000019504664 181110930 /nfs/dbraw/zinc/11/09/30/181110930.db2.gz TYMYDSCVVZSPQZ-UHFFFAOYSA-N 0 0 223.275 3.275 10 30 BGEERN N#Cc1cccnc1Nc1cccc2cccnc21 ZINC000019505241 181153703 /nfs/dbraw/zinc/15/37/03/181153703.db2.gz ZLUUKRPPDXVSEN-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN N#Cc1ccc(F)c(COCc2ccccc2)c1 ZINC000019505637 181112467 /nfs/dbraw/zinc/11/24/67/181112467.db2.gz NXELXHCTDHMARF-UHFFFAOYSA-N 0 0 241.265 3.414 10 30 BGEERN N#Cc1cccc(COC2CCCC2)c1 ZINC000019506176 188108125 /nfs/dbraw/zinc/10/81/25/188108125.db2.gz CPKCHQUBJYCDBS-UHFFFAOYSA-N 0 0 201.269 3.017 10 30 BGEERN Cc1sc(CC#N)nc1-c1ccc(C)cc1 ZINC000019507704 178334863 /nfs/dbraw/zinc/33/48/63/178334863.db2.gz MWOFKSJSBVYGBY-UHFFFAOYSA-N 0 0 228.320 3.493 10 30 BGEERN COc1ccc(-c2nc(CC#N)sc2C)cc1 ZINC000019508085 175038410 /nfs/dbraw/zinc/03/84/10/175038410.db2.gz KPGVSLGMOLDFGZ-UHFFFAOYSA-N 0 0 244.319 3.193 10 30 BGEERN Cc1ccc(N)c(OCc2cccc(C#N)c2)c1 ZINC000019508797 178704417 /nfs/dbraw/zinc/70/44/17/178704417.db2.gz ZAGCHNWZCQEQQS-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN CCC(CC)C(=O)Nc1ccccc1/C(C)=N/O ZINC000019509993 168341397 /nfs/dbraw/zinc/34/13/97/168341397.db2.gz IXRDNVQCZIXVJV-MHWRWJLKSA-N 0 0 248.326 3.260 10 30 BGEERN CSc1cccc(Nc2cc(C#N)ccn2)c1 ZINC000019510063 175581309 /nfs/dbraw/zinc/58/13/09/175581309.db2.gz DIDAGFWLQHZCQN-UHFFFAOYSA-N 0 0 241.319 3.419 10 30 BGEERN Cc1cccc(Oc2ncccc2C#N)c1 ZINC000019510120 387549181 /nfs/dbraw/zinc/54/91/81/387549181.db2.gz LJOUGMVMFACXIU-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN Cc1cccc(Oc2ccc(C#N)cn2)c1 ZINC000019510680 179175829 /nfs/dbraw/zinc/17/58/29/179175829.db2.gz RXQFYLCRNNNFCH-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN CCC(CC)C(=O)Nc1ccc(/C(C)=N/O)cc1 ZINC000019510977 168341033 /nfs/dbraw/zinc/34/10/33/168341033.db2.gz OKPWZGDDZJIEJJ-MHWRWJLKSA-N 0 0 248.326 3.260 10 30 BGEERN N#Cc1ccnc(N2CCCc3ccccc32)c1 ZINC000019511079 132325775 /nfs/dbraw/zinc/32/57/75/132325775.db2.gz CVJVBOOFFBWGJN-UHFFFAOYSA-N 0 0 235.290 3.038 10 30 BGEERN N#CCCCO[C@H]1CCCc2ccccc21 ZINC000019513323 187252551 /nfs/dbraw/zinc/25/25/51/187252551.db2.gz APIBCAFLSCAGFM-AWEZNQCLSA-N 0 0 215.296 3.384 10 30 BGEERN N#Cc1cccnc1OCc1ccccc1Cl ZINC000019513939 181154211 /nfs/dbraw/zinc/15/42/11/181154211.db2.gz MBNBKLVYQXPYBZ-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN N#Cc1ccnc(OCc2ccccc2Cl)c1 ZINC000019514967 181157854 /nfs/dbraw/zinc/15/78/54/181157854.db2.gz ZFHNQGJNGGJEFI-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN N#Cc1ccnc(Nc2ccc(F)c(F)c2F)c1 ZINC000019516049 181158028 /nfs/dbraw/zinc/15/80/28/181158028.db2.gz KBBFRHJVANPRBJ-UHFFFAOYSA-N 0 0 249.195 3.114 10 30 BGEERN Cc1cc(C)cc(Oc2ncccc2C#N)c1 ZINC000019516730 356765546 /nfs/dbraw/zinc/76/55/46/356765546.db2.gz QTUSXVAKNAGIGI-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN N#Cc1ccc(COCc2ccccc2)c(F)c1 ZINC000019516966 181111149 /nfs/dbraw/zinc/11/11/49/181111149.db2.gz PJRFSMWSSBNKKC-UHFFFAOYSA-N 0 0 241.265 3.414 10 30 BGEERN N#Cc1ccc(N2CCCc3ccccc32)nc1 ZINC000019517580 132326035 /nfs/dbraw/zinc/32/60/35/132326035.db2.gz YZNXNQUWLOZHQQ-UHFFFAOYSA-N 0 0 235.290 3.038 10 30 BGEERN COc1ccc(C)cc1-c1csc(CC#N)n1 ZINC000019518392 175072259 /nfs/dbraw/zinc/07/22/59/175072259.db2.gz OJOJDWXJKBELLZ-UHFFFAOYSA-N 0 0 244.319 3.193 10 30 BGEERN N#Cc1ccnc(Nc2cccc3cccnc32)c1 ZINC000019518444 181158500 /nfs/dbraw/zinc/15/85/00/181158500.db2.gz RGAPTRCXFGNZHW-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN Cc1cccc(Oc2ncccc2C#N)c1C ZINC000019519037 187252566 /nfs/dbraw/zinc/25/25/66/187252566.db2.gz RMVNIOFPFRIZPT-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN N#CCCN(c1ccccc1)c1ncccc1C#N ZINC000019519041 188003545 /nfs/dbraw/zinc/00/35/45/188003545.db2.gz ADNNIGLDAGPMIL-UHFFFAOYSA-N 0 0 248.289 3.005 10 30 BGEERN O=CCSc1ccc(Cl)c(Cl)c1 ZINC000019686085 384996127 /nfs/dbraw/zinc/99/61/27/384996127.db2.gz QUGQWMMDOUXJHI-UHFFFAOYSA-N 0 0 221.108 3.284 10 30 BGEERN CC(C)(C)c1ccc(SCC=O)cc1 ZINC000019686125 538927114 /nfs/dbraw/zinc/92/71/14/538927114.db2.gz MZJVUUVZTMQLHW-UHFFFAOYSA-N 0 0 208.326 3.275 10 30 BGEERN O=CCCSc1ccc(Cl)cc1 ZINC000019686141 538927002 /nfs/dbraw/zinc/92/70/02/538927002.db2.gz JCCZACDJJISSLQ-UHFFFAOYSA-N 0 0 200.690 3.021 10 30 BGEERN O=CCCSc1ccc(Br)cc1 ZINC000019686143 538927050 /nfs/dbraw/zinc/92/70/50/538927050.db2.gz SKPHIUGVFHQVDB-UHFFFAOYSA-N 0 0 245.141 3.130 10 30 BGEERN CC(C)c1ccc(SCCC=O)cc1 ZINC000019686157 167610476 /nfs/dbraw/zinc/61/04/76/167610476.db2.gz RUEBUXKKUPYSDC-UHFFFAOYSA-N 0 0 208.326 3.491 10 30 BGEERN CC(C)Oc1ccc(SCCC=O)cc1 ZINC000019686209 167299887 /nfs/dbraw/zinc/29/98/87/167299887.db2.gz XMKDHYTYJKRIII-UHFFFAOYSA-N 0 0 224.325 3.155 10 30 BGEERN O=CCCSc1cccc(Cl)c1 ZINC000019686213 538927051 /nfs/dbraw/zinc/92/70/51/538927051.db2.gz DIJOMXRTIFEXOV-UHFFFAOYSA-N 0 0 200.690 3.021 10 30 BGEERN N#Cc1csc(-c2ccccc2Cl)n1 ZINC000019723152 181165374 /nfs/dbraw/zinc/16/53/74/181165374.db2.gz FYYFBEJERYODJQ-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN N#Cc1csc(-c2ccc(Cl)cc2)n1 ZINC000019723153 181165601 /nfs/dbraw/zinc/16/56/01/181165601.db2.gz YMDXTOVEJDNCDW-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN Cc1[nH]c2ccc(Cl)cc2c1CC#N ZINC000019725654 177511844 /nfs/dbraw/zinc/51/18/44/177511844.db2.gz CDBWDIABUYEHPV-UHFFFAOYSA-N 0 0 204.660 3.196 10 30 BGEERN CC[C@@H](C#N)c1ccc(Br)cc1 ZINC000019728894 170660596 /nfs/dbraw/zinc/66/05/96/170660596.db2.gz XKDZPVMRZRBXOK-QMMMGPOBSA-N 0 0 224.101 3.466 10 30 BGEERN CC[C@H](C#N)c1ccc(Br)cc1 ZINC000019728895 171220656 /nfs/dbraw/zinc/22/06/56/171220656.db2.gz XKDZPVMRZRBXOK-MRVPVSSYSA-N 0 0 224.101 3.466 10 30 BGEERN COc1ccc(C)cc1[C@@H](C#N)C(C)C ZINC000019728932 175078972 /nfs/dbraw/zinc/07/89/72/175078972.db2.gz PMTUVYNNRRFQGB-LBPRGKRZSA-N 0 0 203.285 3.267 10 30 BGEERN COc1ccc(C)cc1[C@H](C#N)C(C)C ZINC000019728933 175080938 /nfs/dbraw/zinc/08/09/38/175080938.db2.gz PMTUVYNNRRFQGB-GFCCVEGCSA-N 0 0 203.285 3.267 10 30 BGEERN N#C[C@H](c1ccc(Br)cc1)C1CC1 ZINC000019728960 181066698 /nfs/dbraw/zinc/06/66/98/181066698.db2.gz VYWDKTZVIKMIHS-NSHDSACASA-N 0 0 236.112 3.466 10 30 BGEERN N#C[C@@H](c1ccc(Br)cc1)C1CC1 ZINC000019728961 259374563 /nfs/dbraw/zinc/37/45/63/259374563.db2.gz VYWDKTZVIKMIHS-LLVKDONJSA-N 0 0 236.112 3.466 10 30 BGEERN N#CCn1nc(-c2ccccc2)c2ccccc21 ZINC000019772437 181052064 /nfs/dbraw/zinc/05/20/64/181052064.db2.gz UYUWSOUZFOTWGY-UHFFFAOYSA-N 0 0 233.274 3.227 10 30 BGEERN Cc1ccc(C(C)C)c(OCCC=O)c1 ZINC000019777017 178451906 /nfs/dbraw/zinc/45/19/06/178451906.db2.gz WXDOXAWOQGKNNX-UHFFFAOYSA-N 0 0 206.285 3.086 10 30 BGEERN FC(F)(F)c1ccc2c(c1)CCC[C@H]1O[C@H]21 ZINC000019796304 384542108 /nfs/dbraw/zinc/54/21/08/384542108.db2.gz XXGNUBPXBLLKKF-GHMZBOCLSA-N 0 0 228.213 3.482 10 30 BGEERN FC(F)(F)c1ccc2c(c1)CCC[C@@H]1O[C@@H]21 ZINC000019796306 384540457 /nfs/dbraw/zinc/54/04/57/384540457.db2.gz XXGNUBPXBLLKKF-QWRGUYRKSA-N 0 0 228.213 3.482 10 30 BGEERN CC(C)CCOCc1cccc(C#N)c1 ZINC000019802018 166878006 /nfs/dbraw/zinc/87/80/06/166878006.db2.gz GJKYZWLAWPLYMC-UHFFFAOYSA-N 0 0 203.285 3.121 10 30 BGEERN Cc1ccc(N)c(OCc2ccccc2C#N)c1 ZINC000019802693 178704363 /nfs/dbraw/zinc/70/43/63/178704363.db2.gz HRBBBYGCTDAJOQ-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN N#CCCN(Cc1cccnc1)c1ccccc1 ZINC000019802767 181037577 /nfs/dbraw/zinc/03/75/77/181037577.db2.gz WZNULBIZHVOGIX-UHFFFAOYSA-N 0 0 237.306 3.002 10 30 BGEERN Cc1ccc(OC[C@H]2CO2)c(C(C)(C)C)c1 ZINC000019803034 178814623 /nfs/dbraw/zinc/81/46/23/178814623.db2.gz AQSQCLCJYTUSOR-LLVKDONJSA-N 0 0 220.312 3.070 10 30 BGEERN Cc1cc(OCCS)ccc1C(C)C ZINC000019803968 178211470 /nfs/dbraw/zinc/21/14/70/178211470.db2.gz FUDDCIQTNRIWOY-UHFFFAOYSA-N 0 0 210.342 3.427 10 30 BGEERN CC(C)(C)c1ccc(OCCS)cc1 ZINC000019803970 188532895 /nfs/dbraw/zinc/53/28/95/188532895.db2.gz NBVIVGDGTLZZCD-UHFFFAOYSA-N 0 0 210.342 3.293 10 30 BGEERN SCCCOc1ccc(Cl)cc1 ZINC000019803974 188350702 /nfs/dbraw/zinc/35/07/02/188350702.db2.gz IZIFGWUMZUTSEQ-UHFFFAOYSA-N 0 0 202.706 3.039 10 30 BGEERN C[C@@H]1CCc2ccccc2N1c1cc(C#N)ccn1 ZINC000019804383 132327346 /nfs/dbraw/zinc/32/73/46/132327346.db2.gz UNFZNKKBMQURTR-GFCCVEGCSA-N 0 0 249.317 3.426 10 30 BGEERN C[C@H]1CCc2ccccc2N1c1cc(C#N)ccn1 ZINC000019804384 132327217 /nfs/dbraw/zinc/32/72/17/132327217.db2.gz UNFZNKKBMQURTR-LBPRGKRZSA-N 0 0 249.317 3.426 10 30 BGEERN C[C@@H]1CCc2ccccc2N1c1ccc(C#N)cn1 ZINC000019804385 132327315 /nfs/dbraw/zinc/32/73/15/132327315.db2.gz ZZEKWBCBDIVURU-GFCCVEGCSA-N 0 0 249.317 3.426 10 30 BGEERN C[C@H]1CCc2ccccc2N1c1ccc(C#N)cn1 ZINC000019804386 132327343 /nfs/dbraw/zinc/32/73/43/132327343.db2.gz ZZEKWBCBDIVURU-LBPRGKRZSA-N 0 0 249.317 3.426 10 30 BGEERN C[C@@H]1CCc2ccccc2N1c1ncccc1C#N ZINC000019804387 132327352 /nfs/dbraw/zinc/32/73/52/132327352.db2.gz ISHVLBWGBSVLQK-GFCCVEGCSA-N 0 0 249.317 3.426 10 30 BGEERN C[C@H]1CCc2ccccc2N1c1ncccc1C#N ZINC000019804388 132327314 /nfs/dbraw/zinc/32/73/14/132327314.db2.gz ISHVLBWGBSVLQK-LBPRGKRZSA-N 0 0 249.317 3.426 10 30 BGEERN N#Cc1ccnc(Nc2ccc3c(c2)CCC3)c1 ZINC000019804456 181157984 /nfs/dbraw/zinc/15/79/84/181157984.db2.gz VRLSACSEPDVUEJ-UHFFFAOYSA-N 0 0 235.290 3.186 10 30 BGEERN C[C@@H]1Cc2ccccc2N1c1cc(C#N)ccn1 ZINC000019804470 176452717 /nfs/dbraw/zinc/45/27/17/176452717.db2.gz ZRFDLUZGRINAEV-LLVKDONJSA-N 0 0 235.290 3.036 10 30 BGEERN C[C@H]1Cc2ccccc2N1c1cc(C#N)ccn1 ZINC000019804471 177390898 /nfs/dbraw/zinc/39/08/98/177390898.db2.gz ZRFDLUZGRINAEV-NSHDSACASA-N 0 0 235.290 3.036 10 30 BGEERN C[C@@H]1Cc2ccccc2N1c1ncccc1C#N ZINC000019804474 176452466 /nfs/dbraw/zinc/45/24/66/176452466.db2.gz WJTITMDVRWLEEG-LLVKDONJSA-N 0 0 235.290 3.036 10 30 BGEERN C[C@H]1Cc2ccccc2N1c1ncccc1C#N ZINC000019804475 177390217 /nfs/dbraw/zinc/39/02/17/177390217.db2.gz WJTITMDVRWLEEG-NSHDSACASA-N 0 0 235.290 3.036 10 30 BGEERN Cc1ccc(C)c(Nc2ncccc2C#N)c1 ZINC000019804478 178485961 /nfs/dbraw/zinc/48/59/61/178485961.db2.gz MAFPRZUVTOXGFO-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN C[C@@H]1[C@@H](C)CCC[C@@H]1Nc1cc(C#N)ccn1 ZINC000019804483 177138415 /nfs/dbraw/zinc/13/84/15/177138415.db2.gz ZLGPWRZSPDZSCF-LOWVWBTDSA-N 0 0 229.327 3.190 10 30 BGEERN C[C@H]1[C@H](Nc2ccc(C#N)cn2)CCC[C@@H]1C ZINC000019804487 188351266 /nfs/dbraw/zinc/35/12/66/188351266.db2.gz ISIDRLPBWTYUFH-DMDPSCGWSA-N 0 0 229.327 3.190 10 30 BGEERN C[C@@H]1[C@@H](C)CCC[C@@H]1Nc1ccc(C#N)cn1 ZINC000019804489 177138110 /nfs/dbraw/zinc/13/81/10/177138110.db2.gz ISIDRLPBWTYUFH-LOWVWBTDSA-N 0 0 229.327 3.190 10 30 BGEERN C[C@H]1[C@H](Nc2ncccc2C#N)CCC[C@@H]1C ZINC000019804492 386651510 /nfs/dbraw/zinc/65/15/10/386651510.db2.gz YHMZXWHIWRLWPE-DMDPSCGWSA-N 0 0 229.327 3.190 10 30 BGEERN C[C@@H]1[C@@H](C)CCC[C@@H]1Nc1ncccc1C#N ZINC000019804495 177137790 /nfs/dbraw/zinc/13/77/90/177137790.db2.gz YHMZXWHIWRLWPE-LOWVWBTDSA-N 0 0 229.327 3.190 10 30 BGEERN Cc1ccc(Nc2cc(C#N)ccn2)c(C)c1 ZINC000019804496 178779914 /nfs/dbraw/zinc/77/99/14/178779914.db2.gz ZLZWWFDUMTYTKC-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN N#Cc1ccnc(Nc2cccc(Cl)c2)c1 ZINC000019804503 181157959 /nfs/dbraw/zinc/15/79/59/181157959.db2.gz WGLBAPWXMAYHGP-UHFFFAOYSA-N 0 0 229.670 3.350 10 30 BGEERN N#Cc1ccnc(Nc2ccc(Cl)cc2)c1 ZINC000019804505 181158456 /nfs/dbraw/zinc/15/84/56/181158456.db2.gz OERSJOVLYIYEGH-UHFFFAOYSA-N 0 0 229.670 3.350 10 30 BGEERN N#Cc1ccnc(Nc2ccccc2Cl)c1 ZINC000019804507 181158342 /nfs/dbraw/zinc/15/83/42/181158342.db2.gz DQEZZYQXAAGYGU-UHFFFAOYSA-N 0 0 229.670 3.350 10 30 BGEERN Cc1ccc(F)cc1Nc1cc(C#N)ccn1 ZINC000019804513 178692123 /nfs/dbraw/zinc/69/21/23/178692123.db2.gz VDPAXAFREFZAOD-UHFFFAOYSA-N 0 0 227.242 3.144 10 30 BGEERN Cc1cc(F)ccc1Nc1cc(C#N)ccn1 ZINC000019804525 178090499 /nfs/dbraw/zinc/09/04/99/178090499.db2.gz ZXGILJYEOPKDGP-UHFFFAOYSA-N 0 0 227.242 3.144 10 30 BGEERN Cc1cc(F)ccc1Nc1ccc(C#N)cn1 ZINC000019804526 178090829 /nfs/dbraw/zinc/09/08/29/178090829.db2.gz UGLWWVPTDGVQAQ-UHFFFAOYSA-N 0 0 227.242 3.144 10 30 BGEERN Cc1cc(F)ccc1Nc1ncccc1C#N ZINC000019804527 178090776 /nfs/dbraw/zinc/09/07/76/178090776.db2.gz PEMZFDKNXGESII-UHFFFAOYSA-N 0 0 227.242 3.144 10 30 BGEERN Cc1cccc(C)c1Nc1cc(C#N)ccn1 ZINC000019804528 179045009 /nfs/dbraw/zinc/04/50/09/179045009.db2.gz CTHVFFKSOWJTDJ-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN Cc1cccc(C)c1Nc1ccc(C#N)cn1 ZINC000019804529 179045322 /nfs/dbraw/zinc/04/53/22/179045322.db2.gz XKARKCWOBRUJRJ-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN Cc1cccc(C)c1Nc1ncccc1C#N ZINC000019804530 179044811 /nfs/dbraw/zinc/04/48/11/179044811.db2.gz JMRCMENIYIKASI-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN Cc1cccc(Nc2cc(C#N)ccn2)c1C ZINC000019804534 179159115 /nfs/dbraw/zinc/15/91/15/179159115.db2.gz IICQHXJYANZQHX-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN Cc1cccc(Nc2ccc(C#N)cn2)c1C ZINC000019804536 179159075 /nfs/dbraw/zinc/15/90/75/179159075.db2.gz DGNIQCWAAJOOMU-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN Cc1cccc(Nc2ncccc2C#N)c1C ZINC000019804537 179160285 /nfs/dbraw/zinc/16/02/85/179160285.db2.gz FGRNINVYGWKDBE-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN N#Cc1ccccc1COC1CCCCC1 ZINC000019804796 181146917 /nfs/dbraw/zinc/14/69/17/181146917.db2.gz XRIIRMWLDRFJHJ-UHFFFAOYSA-N 0 0 215.296 3.408 10 30 BGEERN N#Cc1ccc(F)c(COc2ccc(F)cc2)c1 ZINC000019804899 181112346 /nfs/dbraw/zinc/11/23/46/181112346.db2.gz SBYJVMCAVPUGCF-UHFFFAOYSA-N 0 0 245.228 3.415 10 30 BGEERN N#CCc1ccc(OCCc2ccccc2)cc1 ZINC000019805056 343139896 /nfs/dbraw/zinc/13/98/96/343139896.db2.gz NLFKFSPJLFRCLA-UHFFFAOYSA-N 0 0 237.302 3.374 10 30 BGEERN Cc1ccc2c(c1)CCCN2c1cc(C#N)ccn1 ZINC000019806430 132327494 /nfs/dbraw/zinc/32/74/94/132327494.db2.gz MEQFBOBEDYDXLE-UHFFFAOYSA-N 0 0 249.317 3.346 10 30 BGEERN Cc1ccc2c(c1)CCCN2c1ccc(C#N)cn1 ZINC000019806431 132327677 /nfs/dbraw/zinc/32/76/77/132327677.db2.gz ISDUCJBOTOVSFW-UHFFFAOYSA-N 0 0 249.317 3.346 10 30 BGEERN CC(C)=CCN(CCC#N)c1ccccc1 ZINC000019806733 187252734 /nfs/dbraw/zinc/25/27/34/187252734.db2.gz MAILJIIHLRYMJG-UHFFFAOYSA-N 0 0 214.312 3.373 10 30 BGEERN C=C(C)COc1ccccc1C(=O)CC ZINC000019806756 188003420 /nfs/dbraw/zinc/00/34/20/188003420.db2.gz AMYYPJRUBDCPJN-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=C(Cl)COc1ccccc1C(=O)CC ZINC000019806758 188173561 /nfs/dbraw/zinc/17/35/61/188173561.db2.gz UNXMGIBMDVRGCM-UHFFFAOYSA-N 0 0 224.687 3.411 10 30 BGEERN CCCOc1ccccc1/C(CC)=N/O ZINC000019809142 169326482 /nfs/dbraw/zinc/32/64/82/169326482.db2.gz PSMXPGOURKPPMH-ACCUITESSA-N 0 0 207.273 3.064 10 30 BGEERN C/C(=N\O)c1ccccc1OCCC(C)C ZINC000019809230 187417824 /nfs/dbraw/zinc/41/78/24/187417824.db2.gz FVXYGCFGWGCSNM-SDNWHVSQSA-N 0 0 221.300 3.310 10 30 BGEERN C/C(=N\O)c1ccccc1OC1CCCC1 ZINC000019809233 187252787 /nfs/dbraw/zinc/25/27/87/187252787.db2.gz WOOMZMIIAIDPOO-GXDHUFHOSA-N 0 0 219.284 3.206 10 30 BGEERN C/C(=N\O)c1ccccc1OCc1ccccc1 ZINC000019809275 187314879 /nfs/dbraw/zinc/31/48/79/187314879.db2.gz SDCUNYYLQGJZMD-FOWTUZBSSA-N 0 0 241.290 3.464 10 30 BGEERN CCCOc1ccc(/C(CC)=N/O)cc1 ZINC000019809407 169316180 /nfs/dbraw/zinc/31/61/80/169316180.db2.gz ULKOUOMNRCDPGZ-OUKQBFOZSA-N 0 0 207.273 3.064 10 30 BGEERN Cc1cc(OCCCC#N)ccc1Cl ZINC000019814454 178209585 /nfs/dbraw/zinc/20/95/85/178209585.db2.gz AQNNNDBGRQWPKB-UHFFFAOYSA-N 0 0 209.676 3.331 10 30 BGEERN C#CCCSc1ccc(Cl)cc1N ZINC000019815361 187883862 /nfs/dbraw/zinc/88/38/62/187883862.db2.gz MJNRFYBFQNPANF-UHFFFAOYSA-N 0 0 211.717 3.038 10 30 BGEERN N#Cc1cccc(NC(=O)Oc2ccccc2)c1 ZINC000019816417 181141031 /nfs/dbraw/zinc/14/10/31/181141031.db2.gz FEGXRJLAYGXSEA-UHFFFAOYSA-N 0 0 238.246 3.169 10 30 BGEERN CC(C)COC(=O)N(CCC#N)c1ccccc1 ZINC000019816419 167020585 /nfs/dbraw/zinc/02/05/85/167020585.db2.gz DTSOIFRFMGZGRS-UHFFFAOYSA-N 0 0 246.310 3.199 10 30 BGEERN N#CCC(=O)c1cc2c(s1)CCCCC2 ZINC000019835272 181034143 /nfs/dbraw/zinc/03/41/43/181034143.db2.gz IWPHPBZCTFSAGA-UHFFFAOYSA-N 0 0 219.309 3.113 10 30 BGEERN N#Cc1ccnc(Sc2ccccc2)c1 ZINC000019846563 188350884 /nfs/dbraw/zinc/35/08/84/188350884.db2.gz OECPYYHEWCPLMI-UHFFFAOYSA-N 0 0 212.277 3.104 10 30 BGEERN COc1cccc(Sc2cc(C#N)ccn2)c1 ZINC000019846586 175285733 /nfs/dbraw/zinc/28/57/33/175285733.db2.gz FYULNZHNRPPWQP-UHFFFAOYSA-N 0 0 242.303 3.113 10 30 BGEERN COc1ccc(Sc2cc(C#N)ccn2)cc1 ZINC000019846602 188461808 /nfs/dbraw/zinc/46/18/08/188461808.db2.gz WUKJJNLBYDOPHA-UHFFFAOYSA-N 0 0 242.303 3.113 10 30 BGEERN COc1ccc(Nc2ccc(C#N)cc2)cc1 ZINC000019867407 175155971 /nfs/dbraw/zinc/15/59/71/175155971.db2.gz ADFFIBFCJODNOW-UHFFFAOYSA-N 0 0 224.263 3.310 10 30 BGEERN COc1ccccc1Nc1ccc(C#N)cc1 ZINC000019867468 175339513 /nfs/dbraw/zinc/33/95/13/175339513.db2.gz STSXFKHYPFLJSB-UHFFFAOYSA-N 0 0 224.263 3.310 10 30 BGEERN N#Cc1ccc(Nc2ccc(F)cc2)cc1 ZINC000019867643 181126856 /nfs/dbraw/zinc/12/68/56/181126856.db2.gz LDFSYDNIVZCSLJ-UHFFFAOYSA-N 0 0 212.227 3.441 10 30 BGEERN COc1cccc(Nc2ccc(C#N)cc2)c1 ZINC000019867699 175280626 /nfs/dbraw/zinc/28/06/26/175280626.db2.gz IVVWEZSFEGHICG-UHFFFAOYSA-N 0 0 224.263 3.310 10 30 BGEERN C#Cc1cccc(Nc2ccc(C#N)cc2)c1 ZINC000019867773 187370729 /nfs/dbraw/zinc/37/07/29/187370729.db2.gz OMTKNCSAGPGECK-UHFFFAOYSA-N 0 0 218.259 3.283 10 30 BGEERN N#Cc1ccc(Oc2ccccc2F)cc1 ZINC000019867895 386805135 /nfs/dbraw/zinc/80/51/35/386805135.db2.gz PDTVAXAEFRSVHJ-UHFFFAOYSA-N 0 0 213.211 3.490 10 30 BGEERN N#Cc1ccccc1Oc1ccc(F)cc1N ZINC000019869181 181150058 /nfs/dbraw/zinc/15/00/58/181150058.db2.gz BSRRLSQAXSMJRT-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN N#Cc1cccc(Oc2ccc(F)cc2N)c1 ZINC000019869287 181142689 /nfs/dbraw/zinc/14/26/89/181142689.db2.gz AIGGZZGEVJUGMH-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN CC[C@@H](C)SCC(=O)Nc1ccccc1C#N ZINC000019870167 170766624 /nfs/dbraw/zinc/76/66/24/170766624.db2.gz AUMRHUZYEOMLLS-SNVBAGLBSA-N 0 0 248.351 3.028 10 30 BGEERN CC[C@H](C)SCC(=O)Nc1ccccc1C#N ZINC000019870168 171357303 /nfs/dbraw/zinc/35/73/03/171357303.db2.gz AUMRHUZYEOMLLS-JTQLQIEISA-N 0 0 248.351 3.028 10 30 BGEERN CC[C@@H](C)SCC(=O)Nc1ccc(C#N)cc1 ZINC000019870169 170766530 /nfs/dbraw/zinc/76/65/30/170766530.db2.gz BTIJZEUTUHXVNM-SNVBAGLBSA-N 0 0 248.351 3.028 10 30 BGEERN CC[C@H](C)SCC(=O)Nc1ccc(C#N)cc1 ZINC000019870170 171357455 /nfs/dbraw/zinc/35/74/55/171357455.db2.gz BTIJZEUTUHXVNM-JTQLQIEISA-N 0 0 248.351 3.028 10 30 BGEERN CC[C@H](C)SCC(=O)Nc1cccc(C#N)c1 ZINC000019870184 171356926 /nfs/dbraw/zinc/35/69/26/171356926.db2.gz VOYGGSNJVROYSJ-JTQLQIEISA-N 0 0 248.351 3.028 10 30 BGEERN CCSCCCC(=O)Nc1ccccc1C#N ZINC000019870210 170625887 /nfs/dbraw/zinc/62/58/87/170625887.db2.gz XKAZUDBXVHSXGO-UHFFFAOYSA-N 0 0 248.351 3.030 10 30 BGEERN CCCS[C@@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000019870251 169340557 /nfs/dbraw/zinc/34/05/57/169340557.db2.gz WHLAGOZYPCNNBS-JTQLQIEISA-N 0 0 248.351 3.028 10 30 BGEERN CCCS[C@H](C)C(=O)Nc1ccc(C#N)cc1 ZINC000019870252 169340817 /nfs/dbraw/zinc/34/08/17/169340817.db2.gz WHLAGOZYPCNNBS-SNVBAGLBSA-N 0 0 248.351 3.028 10 30 BGEERN CCCS[C@@H](C)C(=O)Nc1ccccc1C#N ZINC000019870253 169340875 /nfs/dbraw/zinc/34/08/75/169340875.db2.gz VMFXVIAYRMNPBD-JTQLQIEISA-N 0 0 248.351 3.028 10 30 BGEERN CCCS[C@H](C)C(=O)Nc1ccccc1C#N ZINC000019870254 169340442 /nfs/dbraw/zinc/34/04/42/169340442.db2.gz VMFXVIAYRMNPBD-SNVBAGLBSA-N 0 0 248.351 3.028 10 30 BGEERN CCCSCCC(=O)Nc1ccccc1C#N ZINC000019870256 169339205 /nfs/dbraw/zinc/33/92/05/169339205.db2.gz YFXPXBYBFSIRHJ-UHFFFAOYSA-N 0 0 248.351 3.030 10 30 BGEERN CCCS[C@@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000019870258 169340813 /nfs/dbraw/zinc/34/08/13/169340813.db2.gz PQNJKCCDCCWKPU-JTQLQIEISA-N 0 0 248.351 3.028 10 30 BGEERN CCCS[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000019870259 169340475 /nfs/dbraw/zinc/34/04/75/169340475.db2.gz PQNJKCCDCCWKPU-SNVBAGLBSA-N 0 0 248.351 3.028 10 30 BGEERN CCCSCCC(=O)Nc1ccc(C#N)cc1 ZINC000019870262 169339684 /nfs/dbraw/zinc/33/96/84/169339684.db2.gz VMGZUPIJQOSXSA-UHFFFAOYSA-N 0 0 248.351 3.030 10 30 BGEERN C=CCN(CC=C)c1ccc(C(C)=O)cc1F ZINC000019870906 166338193 /nfs/dbraw/zinc/33/81/93/166338193.db2.gz JGSNZJXVMWLXMK-UHFFFAOYSA-N 0 0 233.286 3.207 10 30 BGEERN C=CCN(CC=C)c1ccc(F)cc1C(C)=O ZINC000019870907 166336918 /nfs/dbraw/zinc/33/69/18/166336918.db2.gz CZSDTEGDSVLXTC-UHFFFAOYSA-N 0 0 233.286 3.207 10 30 BGEERN C=CCN(CC=C)c1ccc(C(C)=O)cc1 ZINC000019870908 166336551 /nfs/dbraw/zinc/33/65/51/166336551.db2.gz XGJJVGZZENUCSN-UHFFFAOYSA-N 0 0 215.296 3.068 10 30 BGEERN C=CCN(CC=C)c1cccc(F)c1C(C)=O ZINC000019870909 166336910 /nfs/dbraw/zinc/33/69/10/166336910.db2.gz SAMDNCAIMSUTKN-UHFFFAOYSA-N 0 0 233.286 3.207 10 30 BGEERN C=CCN(CC=C)c1ccccc1C(C)=O ZINC000019870910 166339171 /nfs/dbraw/zinc/33/91/71/166339171.db2.gz QRMIDAUFURWXLF-UHFFFAOYSA-N 0 0 215.296 3.068 10 30 BGEERN C=C(C)CN(CC)c1ccc(C(C)=O)cc1 ZINC000019871169 188350952 /nfs/dbraw/zinc/35/09/52/188350952.db2.gz LNGKIZZFQJKGIJ-UHFFFAOYSA-N 0 0 217.312 3.292 10 30 BGEERN C=C(C)CN(CC)c1ccccc1C(C)=O ZINC000019871171 187314317 /nfs/dbraw/zinc/31/43/17/187314317.db2.gz KYUWWBAWYZWIFF-UHFFFAOYSA-N 0 0 217.312 3.292 10 30 BGEERN C#Cc1cccc(N[C@H](C)c2ccncc2)c1 ZINC000019876889 188232469 /nfs/dbraw/zinc/23/24/69/188232469.db2.gz HJZRGKVZMLDUEL-GFCCVEGCSA-N 0 0 222.291 3.236 10 30 BGEERN C#Cc1cccc(N[C@@H](C)c2ccncc2)c1 ZINC000019876890 166223575 /nfs/dbraw/zinc/22/35/75/166223575.db2.gz HJZRGKVZMLDUEL-LBPRGKRZSA-N 0 0 222.291 3.236 10 30 BGEERN C#Cc1cccc(N[C@H](C)c2cccnc2)c1 ZINC000019876891 188059077 /nfs/dbraw/zinc/05/90/77/188059077.db2.gz BIBHUWHZTDUPQH-GFCCVEGCSA-N 0 0 222.291 3.236 10 30 BGEERN C#Cc1cccc(N[C@@H](C)c2cccnc2)c1 ZINC000019876892 166223780 /nfs/dbraw/zinc/22/37/80/166223780.db2.gz BIBHUWHZTDUPQH-LBPRGKRZSA-N 0 0 222.291 3.236 10 30 BGEERN C#Cc1cccc(N[C@H](C)c2ccco2)c1 ZINC000019876906 187256547 /nfs/dbraw/zinc/25/65/47/187256547.db2.gz XCPFVHAECUUPKM-LLVKDONJSA-N 0 0 211.264 3.434 10 30 BGEERN C#Cc1cccc(N[C@@H](C)c2ccco2)c1 ZINC000019876907 166223873 /nfs/dbraw/zinc/22/38/73/166223873.db2.gz XCPFVHAECUUPKM-NSHDSACASA-N 0 0 211.264 3.434 10 30 BGEERN N#Cc1ccccc1NCc1c(F)cccc1F ZINC000019921372 181148210 /nfs/dbraw/zinc/14/82/10/181148210.db2.gz PBLGYTANLWINTA-UHFFFAOYSA-N 0 0 244.244 3.449 10 30 BGEERN N#Cc1ccccc1NCCc1ccccc1 ZINC000019921417 181148470 /nfs/dbraw/zinc/14/84/70/181148470.db2.gz KMLZQPLHLRKSMW-UHFFFAOYSA-N 0 0 222.291 3.213 10 30 BGEERN CCC(CC)CNc1ccccc1C#N ZINC000019921437 168365837 /nfs/dbraw/zinc/36/58/37/168365837.db2.gz XTKGPXYSOVIZQI-UHFFFAOYSA-N 0 0 202.301 3.406 10 30 BGEERN C[C@H](Nc1ccccc1C#N)c1ccc(O)cc1 ZINC000019921505 176936516 /nfs/dbraw/zinc/93/65/16/176936516.db2.gz GHGOKPCDCNUYMS-NSHDSACASA-N 0 0 238.290 3.437 10 30 BGEERN CC(C)C[C@H](C)Nc1ccccc1C#N ZINC000019921528 187315933 /nfs/dbraw/zinc/31/59/33/187315933.db2.gz XUNOWHIDJRSESD-NSHDSACASA-N 0 0 202.301 3.405 10 30 BGEERN C[C@@H](Nc1ccccc1C#N)c1ccncc1 ZINC000019921554 175933678 /nfs/dbraw/zinc/93/36/78/175933678.db2.gz LTZKNPUFIYJAIS-LLVKDONJSA-N 0 0 223.279 3.126 10 30 BGEERN C[C@H](Nc1ccccc1C#N)c1ccncc1 ZINC000019921556 176936394 /nfs/dbraw/zinc/93/63/94/176936394.db2.gz LTZKNPUFIYJAIS-NSHDSACASA-N 0 0 223.279 3.126 10 30 BGEERN C[C@H](Nc1ccccc1C#N)c1cccc(O)c1 ZINC000019921679 176936627 /nfs/dbraw/zinc/93/66/27/176936627.db2.gz PPLSSOUGBQRDQR-NSHDSACASA-N 0 0 238.290 3.437 10 30 BGEERN C[C@@H](Nc1cccc(C#N)c1)c1ccc(O)cc1 ZINC000019922070 175932426 /nfs/dbraw/zinc/93/24/26/175932426.db2.gz DJVXYWYYTJNHHH-LLVKDONJSA-N 0 0 238.290 3.437 10 30 BGEERN Cc1ccccc1[C@@H](C#N)N1CCCCC1 ZINC000019934095 179316513 /nfs/dbraw/zinc/31/65/13/179316513.db2.gz NXMBMTAHXPMXTK-CQSZACIVSA-N 0 0 214.312 3.046 10 30 BGEERN Cc1ccccc1[C@H](C#N)N1CCCCC1 ZINC000019934097 179332621 /nfs/dbraw/zinc/33/26/21/179332621.db2.gz NXMBMTAHXPMXTK-AWEZNQCLSA-N 0 0 214.312 3.046 10 30 BGEERN N#C[C@H](c1ccccc1Cl)N1CCCC1 ZINC000019934366 188174186 /nfs/dbraw/zinc/17/41/86/188174186.db2.gz CPRZMBNFMCOQDP-GFCCVEGCSA-N 0 0 220.703 3.000 10 30 BGEERN N#C[C@@H](c1ccccc1Cl)N1CCCCC1 ZINC000019934372 187253322 /nfs/dbraw/zinc/25/33/22/187253322.db2.gz WQTUVFBQLHBZHY-ZDUSSCGKSA-N 0 0 234.730 3.391 10 30 BGEERN CCN(CC)[C@@H](C#N)c1cccc(Cl)c1 ZINC000019934394 169794890 /nfs/dbraw/zinc/79/48/90/169794890.db2.gz QRPCPODZJVPRMI-LBPRGKRZSA-N 0 0 222.719 3.246 10 30 BGEERN N#C[C@H](c1cccc(Cl)c1)N1CCCC1 ZINC000019934398 181066912 /nfs/dbraw/zinc/06/69/12/181066912.db2.gz OXFHBGHQRPZANF-GFCCVEGCSA-N 0 0 220.703 3.000 10 30 BGEERN N#C[C@@H](c1cccc(Cl)c1)N1CCCC1 ZINC000019934400 181057837 /nfs/dbraw/zinc/05/78/37/181057837.db2.gz OXFHBGHQRPZANF-LBPRGKRZSA-N 0 0 220.703 3.000 10 30 BGEERN N#C[C@H](c1cccc(Cl)c1)N1CCCCC1 ZINC000019934402 181066761 /nfs/dbraw/zinc/06/67/61/181066761.db2.gz TURVWFMWMNOQQB-CYBMUJFWSA-N 0 0 234.730 3.391 10 30 BGEERN N#C[C@@H](c1cccc(Cl)c1)N1CCCCC1 ZINC000019934404 181057842 /nfs/dbraw/zinc/05/78/42/181057842.db2.gz TURVWFMWMNOQQB-ZDUSSCGKSA-N 0 0 234.730 3.391 10 30 BGEERN CCCOc1ccc([C@@H](C#N)N(CC)CC)cc1 ZINC000019934865 169321063 /nfs/dbraw/zinc/32/10/63/169321063.db2.gz FXEYBBWKDKVPPP-OAHLLOKOSA-N 0 0 246.354 3.382 10 30 BGEERN CCCOc1ccc([C@H](C#N)N(CC)CC)cc1 ZINC000019934867 169321381 /nfs/dbraw/zinc/32/13/81/169321381.db2.gz FXEYBBWKDKVPPP-HNNXBMFYSA-N 0 0 246.354 3.382 10 30 BGEERN CCCOc1ccc([C@@H](C#N)N2CCCC2)cc1 ZINC000019934869 169320827 /nfs/dbraw/zinc/32/08/27/169320827.db2.gz XTWFGNMWPAPRDE-OAHLLOKOSA-N 0 0 244.338 3.136 10 30 BGEERN CCCOc1ccc([C@H](C#N)N2CCCC2)cc1 ZINC000019934871 169321670 /nfs/dbraw/zinc/32/16/70/169321670.db2.gz XTWFGNMWPAPRDE-HNNXBMFYSA-N 0 0 244.338 3.136 10 30 BGEERN CCCOc1cccc([C@@H](C#N)N(CC)CC)c1 ZINC000019934917 169325750 /nfs/dbraw/zinc/32/57/50/169325750.db2.gz ZMVXRNMTLXNKEU-OAHLLOKOSA-N 0 0 246.354 3.382 10 30 BGEERN CCCOc1cccc([C@H](C#N)N(CC)CC)c1 ZINC000019934919 169326058 /nfs/dbraw/zinc/32/60/58/169326058.db2.gz ZMVXRNMTLXNKEU-HNNXBMFYSA-N 0 0 246.354 3.382 10 30 BGEERN CCCOc1cccc([C@@H](C#N)N2CCCC2)c1 ZINC000019934921 169326025 /nfs/dbraw/zinc/32/60/25/169326025.db2.gz RHOLUZRZUHYIBG-OAHLLOKOSA-N 0 0 244.338 3.136 10 30 BGEERN CCCOc1cccc([C@H](C#N)N2CCCC2)c1 ZINC000019934923 169325653 /nfs/dbraw/zinc/32/56/53/169325653.db2.gz RHOLUZRZUHYIBG-HNNXBMFYSA-N 0 0 244.338 3.136 10 30 BGEERN CCN(CC)[C@@H](C#N)c1cccc(OC(C)C)c1 ZINC000019934949 169794870 /nfs/dbraw/zinc/79/48/70/169794870.db2.gz RPDKRGDHWVSTPI-HNNXBMFYSA-N 0 0 246.354 3.380 10 30 BGEERN CC(C)Oc1cccc([C@@H](C#N)N2CCCC2)c1 ZINC000019934953 167307590 /nfs/dbraw/zinc/30/75/90/167307590.db2.gz LXZQYMRTJUCYML-OAHLLOKOSA-N 0 0 244.338 3.134 10 30 BGEERN CC(C)Oc1cccc([C@H](C#N)N2CCCC2)c1 ZINC000019934955 167308718 /nfs/dbraw/zinc/30/87/18/167308718.db2.gz LXZQYMRTJUCYML-HNNXBMFYSA-N 0 0 244.338 3.134 10 30 BGEERN C[C@H](Nc1ccc(C#N)cc1)c1ccc(O)cc1 ZINC000019950997 176932315 /nfs/dbraw/zinc/93/23/15/176932315.db2.gz PKLHKMSYVCHAQY-NSHDSACASA-N 0 0 238.290 3.437 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cc1)c1ccccc1O ZINC000019951040 187253263 /nfs/dbraw/zinc/25/32/63/187253263.db2.gz BBQOKGWIWYIVFK-LLVKDONJSA-N 0 0 238.290 3.437 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cc1)c1ccco1 ZINC000019951136 371209056 /nfs/dbraw/zinc/20/90/56/371209056.db2.gz OHCJSGMVMSLUPZ-SNVBAGLBSA-N 0 0 212.252 3.324 10 30 BGEERN C[C@H](Nc1ccc(C#N)cc1)c1ccco1 ZINC000019951139 371209424 /nfs/dbraw/zinc/20/94/24/371209424.db2.gz OHCJSGMVMSLUPZ-JTQLQIEISA-N 0 0 212.252 3.324 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cc1)c1cccc(O)c1 ZINC000019951302 356485981 /nfs/dbraw/zinc/48/59/81/356485981.db2.gz ZHZWALDSAUFNCO-LLVKDONJSA-N 0 0 238.290 3.437 10 30 BGEERN N#Cc1ccc(Nc2ccc3c(c2)OCO3)cc1 ZINC000019966710 181126829 /nfs/dbraw/zinc/12/68/29/181126829.db2.gz VIJKALCJAOKHNV-UHFFFAOYSA-N 0 0 238.246 3.031 10 30 BGEERN N#C[C@@H](NC1CCCCC1)c1cccs1 ZINC000019984973 188174330 /nfs/dbraw/zinc/17/43/30/188174330.db2.gz CLEWOGZVHZLRLB-LLVKDONJSA-N 0 0 220.341 3.235 10 30 BGEERN N#C[C@H](NC1CCCCC1)c1cccs1 ZINC000019984977 181065795 /nfs/dbraw/zinc/06/57/95/181065795.db2.gz CLEWOGZVHZLRLB-NSHDSACASA-N 0 0 220.341 3.235 10 30 BGEERN N#C[C@@H](NCc1ccccc1)c1cccs1 ZINC000019985037 181057378 /nfs/dbraw/zinc/05/73/78/181057378.db2.gz FFOXZSSIQUOPCL-GFCCVEGCSA-N 0 0 228.320 3.103 10 30 BGEERN N#C[C@H](NCc1ccccc1)c1cccs1 ZINC000019985041 181066288 /nfs/dbraw/zinc/06/62/88/181066288.db2.gz FFOXZSSIQUOPCL-LBPRGKRZSA-N 0 0 228.320 3.103 10 30 BGEERN N#C[C@H](NC1CCCCC1)c1ccccc1 ZINC000019986743 181066261 /nfs/dbraw/zinc/06/62/61/181066261.db2.gz YWDSNLCDCHQKPV-AWEZNQCLSA-N 0 0 214.312 3.174 10 30 BGEERN Cc1ccccc1[C@H](C#N)NC1CCCC1 ZINC000019987181 179332587 /nfs/dbraw/zinc/33/25/87/179332587.db2.gz MZAPZHFAPQSFPZ-AWEZNQCLSA-N 0 0 214.312 3.092 10 30 BGEERN Cc1ccccc1[C@@H](C#N)NC1CCCC1 ZINC000019987185 179315717 /nfs/dbraw/zinc/31/57/17/179315717.db2.gz MZAPZHFAPQSFPZ-CQSZACIVSA-N 0 0 214.312 3.092 10 30 BGEERN Cc1ccccc1[C@H](C#N)NC1CCCCC1 ZINC000019987189 179333254 /nfs/dbraw/zinc/33/32/54/179333254.db2.gz TWERJRQXSBIKRV-HNNXBMFYSA-N 0 0 228.339 3.482 10 30 BGEERN Cc1ccccc1[C@@H](C#N)NC1CCCCC1 ZINC000019987193 179315805 /nfs/dbraw/zinc/31/58/05/179315805.db2.gz TWERJRQXSBIKRV-OAHLLOKOSA-N 0 0 228.339 3.482 10 30 BGEERN Cc1ccccc1[C@H](C#N)NCc1ccccc1 ZINC000019987256 179333303 /nfs/dbraw/zinc/33/33/03/179333303.db2.gz KBOYIIQHKMRQKA-INIZCTEOSA-N 0 0 236.318 3.350 10 30 BGEERN Cc1ccccc1[C@@H](C#N)NCc1ccccc1 ZINC000019987260 179316126 /nfs/dbraw/zinc/31/61/26/179316126.db2.gz KBOYIIQHKMRQKA-MRXNPFEDSA-N 0 0 236.318 3.350 10 30 BGEERN Cc1cccc([C@H](C#N)NC2CCCC2)c1 ZINC000019987609 179191732 /nfs/dbraw/zinc/19/17/32/179191732.db2.gz RPGKHACVVXWAQS-AWEZNQCLSA-N 0 0 214.312 3.092 10 30 BGEERN Cc1cccc([C@@H](C#N)NC2CCCC2)c1 ZINC000019987613 179177170 /nfs/dbraw/zinc/17/71/70/179177170.db2.gz RPGKHACVVXWAQS-CQSZACIVSA-N 0 0 214.312 3.092 10 30 BGEERN Cc1cccc([C@H](C#N)NC2CCCCC2)c1 ZINC000019987617 179191913 /nfs/dbraw/zinc/19/19/13/179191913.db2.gz CGFAHUOCPBGDRB-HNNXBMFYSA-N 0 0 228.339 3.482 10 30 BGEERN Cc1cccc([C@@H](C#N)NC2CCCCC2)c1 ZINC000019987621 179179228 /nfs/dbraw/zinc/17/92/28/179179228.db2.gz CGFAHUOCPBGDRB-OAHLLOKOSA-N 0 0 228.339 3.482 10 30 BGEERN Cc1cccc([C@H](C#N)NCc2ccccc2)c1 ZINC000019987679 179191763 /nfs/dbraw/zinc/19/17/63/179191763.db2.gz RQYYDBWJVZZRDA-INIZCTEOSA-N 0 0 236.318 3.350 10 30 BGEERN Cc1cccc([C@@H](C#N)NCc2ccccc2)c1 ZINC000019987683 179179745 /nfs/dbraw/zinc/17/97/45/179179745.db2.gz RQYYDBWJVZZRDA-MRXNPFEDSA-N 0 0 236.318 3.350 10 30 BGEERN Cc1ccc([C@H](C#N)NC2CCCCC2)cc1 ZINC000019988033 178881956 /nfs/dbraw/zinc/88/19/56/178881956.db2.gz AYZKTLUVLULOJD-HNNXBMFYSA-N 0 0 228.339 3.482 10 30 BGEERN CCCCCN[C@H](C#N)c1ccc(C)cc1 ZINC000019988329 168720562 /nfs/dbraw/zinc/72/05/62/168720562.db2.gz ZBUTULILLXFBLW-CQSZACIVSA-N 0 0 216.328 3.340 10 30 BGEERN N#C[C@H](NC1CCCCC1)c1ccccc1F ZINC000019988449 181066008 /nfs/dbraw/zinc/06/60/08/181066008.db2.gz HLQVNOADFFJCQI-AWEZNQCLSA-N 0 0 232.302 3.313 10 30 BGEERN N#C[C@H](NCc1ccccc1)c1ccccc1F ZINC000019988512 181066257 /nfs/dbraw/zinc/06/62/57/181066257.db2.gz FRZJYZFBQNHNRW-HNNXBMFYSA-N 0 0 240.281 3.180 10 30 BGEERN N#C[C@@H](NCc1ccccc1)c1ccccc1F ZINC000019988516 181057561 /nfs/dbraw/zinc/05/75/61/181057561.db2.gz FRZJYZFBQNHNRW-OAHLLOKOSA-N 0 0 240.281 3.180 10 30 BGEERN N#C[C@H](NC1CCCCC1)c1ccc(F)cc1 ZINC000019988843 181065757 /nfs/dbraw/zinc/06/57/57/181065757.db2.gz YJCRVEBUIHQRQJ-AWEZNQCLSA-N 0 0 232.302 3.313 10 30 BGEERN N#C[C@H](NCc1ccccc1)c1ccc(F)cc1 ZINC000019988906 181066139 /nfs/dbraw/zinc/06/61/39/181066139.db2.gz CICDWDGQPGVUPR-HNNXBMFYSA-N 0 0 240.281 3.180 10 30 BGEERN N#C[C@@H](NCc1ccccc1)c1ccc(F)cc1 ZINC000019988910 181057039 /nfs/dbraw/zinc/05/70/39/181057039.db2.gz CICDWDGQPGVUPR-OAHLLOKOSA-N 0 0 240.281 3.180 10 30 BGEERN CCc1ccc([C@H](C#N)NCC(C)C)cc1 ZINC000019989264 171838238 /nfs/dbraw/zinc/83/82/38/171838238.db2.gz LQZOSQZXIQLZLJ-AWEZNQCLSA-N 0 0 216.328 3.059 10 30 BGEERN CCc1ccc([C@@H](C#N)NC2CCCC2)cc1 ZINC000019989277 171828894 /nfs/dbraw/zinc/82/88/94/171828894.db2.gz WYOPSAPLALLKSH-OAHLLOKOSA-N 0 0 228.339 3.346 10 30 BGEERN CCc1ccc([C@@H](C#N)NCCC(C)C)cc1 ZINC000019989548 171828702 /nfs/dbraw/zinc/82/87/02/171828702.db2.gz PXENQPOSOBLHKE-OAHLLOKOSA-N 0 0 230.355 3.449 10 30 BGEERN COc1ccccc1[C@H](C#N)NC1CCCCC1 ZINC000019989679 175350912 /nfs/dbraw/zinc/35/09/12/175350912.db2.gz UUPJWSOKXKBOPQ-AWEZNQCLSA-N 0 0 244.338 3.182 10 30 BGEERN COc1ccccc1[C@@H](C#N)NC1CCCCC1 ZINC000019989683 175343490 /nfs/dbraw/zinc/34/34/90/175343490.db2.gz UUPJWSOKXKBOPQ-CQSZACIVSA-N 0 0 244.338 3.182 10 30 BGEERN CN(Cc1cccc(F)c1)c1ccccc1C#N ZINC000020006865 172864812 /nfs/dbraw/zinc/86/48/12/172864812.db2.gz IYRLKZJQSNIMFJ-UHFFFAOYSA-N 0 0 240.281 3.334 10 30 BGEERN N#CCNc1cc(C(F)(F)F)ccc1Cl ZINC000020038242 181043263 /nfs/dbraw/zinc/04/32/63/181043263.db2.gz ZHICFWJLSRQHEB-UHFFFAOYSA-N 0 0 234.608 3.294 10 30 BGEERN N#CCNc1ccccc1-c1ccccc1 ZINC000020040032 181043423 /nfs/dbraw/zinc/04/34/23/181043423.db2.gz JTMLJKBIQIEDNI-UHFFFAOYSA-N 0 0 208.264 3.289 10 30 BGEERN COc1ccc(NCCCC#N)cc1Cl ZINC000020041217 175150667 /nfs/dbraw/zinc/15/06/67/175150667.db2.gz JXVQLMYURFCFKD-UHFFFAOYSA-N 0 0 224.691 3.064 10 30 BGEERN N#CCNc1ccccc1Oc1ccccc1 ZINC000020041641 181043227 /nfs/dbraw/zinc/04/32/27/181043227.db2.gz XCQSKYQEAIGWSJ-UHFFFAOYSA-N 0 0 224.263 3.414 10 30 BGEERN N#CCNc1ccc(Oc2ccccc2)cc1 ZINC000020042650 181043150 /nfs/dbraw/zinc/04/31/50/181043150.db2.gz MYYHVBWKYKFZDZ-UHFFFAOYSA-N 0 0 224.263 3.414 10 30 BGEERN Cc1c(Cl)cccc1NCCCC#N ZINC000020042718 177602319 /nfs/dbraw/zinc/60/23/19/177602319.db2.gz YIMZQDBBAAUJLM-UHFFFAOYSA-N 0 0 208.692 3.364 10 30 BGEERN N#CCCCNc1cccc2c1CCCC2 ZINC000020043489 188282223 /nfs/dbraw/zinc/28/22/23/188282223.db2.gz UOWQGLNAJANVOB-UHFFFAOYSA-N 0 0 214.312 3.281 10 30 BGEERN CSc1ccc(NCCCC#N)cc1 ZINC000020043770 188175195 /nfs/dbraw/zinc/17/51/95/188175195.db2.gz GRBFMGHPBYQEEE-UHFFFAOYSA-N 0 0 206.314 3.124 10 30 BGEERN CCOc1ccc(OCC)c(NCCCC#N)c1 ZINC000020044055 170555904 /nfs/dbraw/zinc/55/59/04/170555904.db2.gz QLWQOIWYXRHFIY-UHFFFAOYSA-N 0 0 248.326 3.200 10 30 BGEERN N#CCNc1ccc2c(c1)Cc1ccccc1-2 ZINC000020044757 181043320 /nfs/dbraw/zinc/04/33/20/181043320.db2.gz RGLVNFSCLYCASW-UHFFFAOYSA-N 0 0 220.275 3.193 10 30 BGEERN N#CCNc1ccc(Cl)cc1C(F)(F)F ZINC000020046679 181043266 /nfs/dbraw/zinc/04/32/66/181043266.db2.gz RZYGOBDKAKUILD-UHFFFAOYSA-N 0 0 234.608 3.294 10 30 BGEERN N#CCNc1ccccc1Cc1ccccc1 ZINC000020048550 181043362 /nfs/dbraw/zinc/04/33/62/181043362.db2.gz AEHJXXZCBFOJHU-UHFFFAOYSA-N 0 0 222.291 3.213 10 30 BGEERN COc1ccc(Cl)cc1NCCCC#N ZINC000020048780 187315541 /nfs/dbraw/zinc/31/55/41/187315541.db2.gz KRCVYWGVLSKZSU-UHFFFAOYSA-N 0 0 224.691 3.064 10 30 BGEERN N#Cc1ccccc1CNc1ccccc1C#N ZINC000020051314 181147205 /nfs/dbraw/zinc/14/72/05/181147205.db2.gz RLLLPQMPKWCJQO-UHFFFAOYSA-N 0 0 233.274 3.042 10 30 BGEERN N#CCCCNc1ccc(Br)cc1 ZINC000020051716 188282066 /nfs/dbraw/zinc/28/20/66/188282066.db2.gz RWZCPJFRUFYSKB-UHFFFAOYSA-N 0 0 239.116 3.165 10 30 BGEERN N#Cc1ccccc1CNc1ccc(F)cc1F ZINC000020053288 181146475 /nfs/dbraw/zinc/14/64/75/181146475.db2.gz UHKQNZKNUOVFEK-UHFFFAOYSA-N 0 0 244.244 3.449 10 30 BGEERN COc1cccc(NCc2ccccc2C#N)c1 ZINC000020055773 175278789 /nfs/dbraw/zinc/27/87/89/175278789.db2.gz IPFODTRCBNGMDW-UHFFFAOYSA-N 0 0 238.290 3.179 10 30 BGEERN Cc1cc(Br)cc(C)c1NCC#N ZINC000020071106 177723109 /nfs/dbraw/zinc/72/31/09/177723109.db2.gz AJSTWKMQCROSHV-UHFFFAOYSA-N 0 0 239.116 3.001 10 30 BGEERN N#Cc1ccccc1N1CCc2sccc2C1 ZINC000020076159 132329697 /nfs/dbraw/zinc/32/96/97/132329697.db2.gz ZRJBUIBREOSSID-UHFFFAOYSA-N 0 0 240.331 3.182 10 30 BGEERN CCCN(CCC)c1ccccc1C#N ZINC000020076183 169154510 /nfs/dbraw/zinc/15/45/10/169154510.db2.gz GQIGYBIYIJHXIT-UHFFFAOYSA-N 0 0 202.301 3.185 10 30 BGEERN COc1ccccc1Nc1ccccc1C#N ZINC000020076254 175339521 /nfs/dbraw/zinc/33/95/21/175339521.db2.gz KSWWZRDWVBIENY-UHFFFAOYSA-N 0 0 224.263 3.310 10 30 BGEERN N#Cc1ccccc1NCCc1ccc(F)cc1 ZINC000020076366 181148346 /nfs/dbraw/zinc/14/83/46/181148346.db2.gz WJPASNVWTRLIGO-UHFFFAOYSA-N 0 0 240.281 3.352 10 30 BGEERN N#Cc1ccccc1NCCc1ccccc1F ZINC000020076761 181148343 /nfs/dbraw/zinc/14/83/43/181148343.db2.gz ANUPODBNKMNHFF-UHFFFAOYSA-N 0 0 240.281 3.352 10 30 BGEERN CCCCN(CC)c1ccccc1C#N ZINC000020076972 168803948 /nfs/dbraw/zinc/80/39/48/168803948.db2.gz NSBNYWUYTFDRDK-UHFFFAOYSA-N 0 0 202.301 3.185 10 30 BGEERN N#Cc1ccccc1N1CCc2ccccc2C1 ZINC000020077005 132329658 /nfs/dbraw/zinc/32/96/58/132329658.db2.gz POXMWFBDWLPHCZ-UHFFFAOYSA-N 0 0 234.302 3.121 10 30 BGEERN N#Cc1ccccc1Nc1cccc(F)c1 ZINC000020077084 181148675 /nfs/dbraw/zinc/14/86/75/181148675.db2.gz NYCYHQLYVRKQSU-UHFFFAOYSA-N 0 0 212.227 3.441 10 30 BGEERN N#Cc1ccccc1Nc1ccc(F)cc1 ZINC000020077140 181149277 /nfs/dbraw/zinc/14/92/77/181149277.db2.gz QMVWIKCOYNUWRD-UHFFFAOYSA-N 0 0 212.227 3.441 10 30 BGEERN N#Cc1ccccc1Nc1ccccc1F ZINC000020077172 181149414 /nfs/dbraw/zinc/14/94/14/181149414.db2.gz NCQADVDOKWDRQR-UHFFFAOYSA-N 0 0 212.227 3.441 10 30 BGEERN N#Cc1ccccc1NCCc1cccs1 ZINC000020077186 181148176 /nfs/dbraw/zinc/14/81/76/181148176.db2.gz QOXCWAXQJFMONK-UHFFFAOYSA-N 0 0 228.320 3.274 10 30 BGEERN C[C@@H]1C[C@@H](C)CN(c2ccccc2C#N)C1 ZINC000020077217 132329646 /nfs/dbraw/zinc/32/96/46/132329646.db2.gz JQYCZMXAANSPAH-VXGBXAGGSA-N 0 0 214.312 3.041 10 30 BGEERN C[C@@H]1C[C@H](C)CN(c2ccccc2C#N)C1 ZINC000020077219 132329676 /nfs/dbraw/zinc/32/96/76/132329676.db2.gz JQYCZMXAANSPAH-TXEJJXNPSA-N 0 0 214.312 3.041 10 30 BGEERN C[C@H]1C[C@H](C)CN(c2ccccc2C#N)C1 ZINC000020077222 132329564 /nfs/dbraw/zinc/32/95/64/132329564.db2.gz JQYCZMXAANSPAH-RYUDHWBXSA-N 0 0 214.312 3.041 10 30 BGEERN COc1cccc(Nc2ccccc2C#N)c1 ZINC000020077243 175281028 /nfs/dbraw/zinc/28/10/28/175281028.db2.gz OLVAWGWGXFYGMH-UHFFFAOYSA-N 0 0 224.263 3.310 10 30 BGEERN C#Cc1cccc(Nc2ccccc2C#N)c1 ZINC000020077330 187206003 /nfs/dbraw/zinc/20/60/03/187206003.db2.gz GTNQQZGUNCAKNK-UHFFFAOYSA-N 0 0 218.259 3.283 10 30 BGEERN N#Cc1ccccc1Nc1ccc2c(c1)OCO2 ZINC000020077381 181149045 /nfs/dbraw/zinc/14/90/45/181149045.db2.gz JGBYFZCSOHKPBS-UHFFFAOYSA-N 0 0 238.246 3.031 10 30 BGEERN Cc1nc2ccccc2n1-c1ccccc1C#N ZINC000020077396 180101617 /nfs/dbraw/zinc/10/16/17/180101617.db2.gz ACUXUTFMMSZPIY-UHFFFAOYSA-N 0 0 233.274 3.206 10 30 BGEERN N#Cc1ccccc1OC1CCCCC1 ZINC000020077404 181148642 /nfs/dbraw/zinc/14/86/42/181148642.db2.gz CNAKGUWHIXBIOO-UHFFFAOYSA-N 0 0 201.269 3.270 10 30 BGEERN N#Cc1cccc(Oc2ccccc2C#N)c1 ZINC000020077424 181143574 /nfs/dbraw/zinc/14/35/74/181143574.db2.gz JHMUDYXFEXNXAJ-UHFFFAOYSA-N 0 0 220.231 3.222 10 30 BGEERN CC(C)C[C@@H](C)Oc1ccccc1C#N ZINC000020077449 187315679 /nfs/dbraw/zinc/31/56/79/187315679.db2.gz CIAMJWVIJKFFEJ-LLVKDONJSA-N 0 0 203.285 3.372 10 30 BGEERN COc1cccc(Oc2ccccc2C#N)c1 ZINC000020077504 175284685 /nfs/dbraw/zinc/28/46/85/175284685.db2.gz ROCGYMHQJZKCAJ-UHFFFAOYSA-N 0 0 225.247 3.359 10 30 BGEERN N#Cc1ccccc1Oc1cccc(F)c1 ZINC000020077524 181150076 /nfs/dbraw/zinc/15/00/76/181150076.db2.gz LUQLOIBWODBWDY-UHFFFAOYSA-N 0 0 213.211 3.490 10 30 BGEERN N#Cc1ccccc1Oc1ccc2c(c1)OCO2 ZINC000020077539 181150003 /nfs/dbraw/zinc/15/00/03/181150003.db2.gz FCDIMNGMXDOUAA-UHFFFAOYSA-N 0 0 239.230 3.079 10 30 BGEERN C=CCN(CC=C)c1cccc(Cl)c1C=O ZINC000020078876 166336543 /nfs/dbraw/zinc/33/65/43/166336543.db2.gz NYFVPQNKBTUMLQ-UHFFFAOYSA-N 0 0 235.714 3.331 10 30 BGEERN N#Cc1cccc(Oc2ccccc2C=O)c1 ZINC000020079353 181143642 /nfs/dbraw/zinc/14/36/42/181143642.db2.gz OHEUSOHVXWKDOX-UHFFFAOYSA-N 0 0 223.231 3.163 10 30 BGEERN N#Cc1cccc(Oc2ccc(C=O)cc2)c1 ZINC000020079357 181143244 /nfs/dbraw/zinc/14/32/44/181143244.db2.gz VKFCACSYPRATBI-UHFFFAOYSA-N 0 0 223.231 3.163 10 30 BGEERN N#Cc1cccc(Oc2ccc(C=O)cc2F)c1 ZINC000020079359 181142951 /nfs/dbraw/zinc/14/29/51/181142951.db2.gz WSYHRXKCWOPBAT-UHFFFAOYSA-N 0 0 241.221 3.302 10 30 BGEERN N#Cc1ccccc1Oc1ccc(C=O)cc1 ZINC000020079459 181149972 /nfs/dbraw/zinc/14/99/72/181149972.db2.gz ZKGXIIJBXOXTIM-UHFFFAOYSA-N 0 0 223.231 3.163 10 30 BGEERN N#Cc1ccccc1Oc1ccc(C=O)cc1F ZINC000020079461 181150219 /nfs/dbraw/zinc/15/02/19/181150219.db2.gz PYFBYGRHFFTEQV-UHFFFAOYSA-N 0 0 241.221 3.302 10 30 BGEERN N#CCOc1ccc(NCc2ccsc2)cc1 ZINC000020126430 181044183 /nfs/dbraw/zinc/04/41/83/181044183.db2.gz ZHYFKQDRGTXJJI-UHFFFAOYSA-N 0 0 244.319 3.263 10 30 BGEERN N#CCOc1ccc(NC2CCCCC2)cc1 ZINC000020126557 181044197 /nfs/dbraw/zinc/04/41/97/181044197.db2.gz CDGUXDQJTDGWJO-UHFFFAOYSA-N 0 0 230.311 3.334 10 30 BGEERN COc1cccc([C@H](C#N)NC2CCCCC2)c1 ZINC000020173282 175291519 /nfs/dbraw/zinc/29/15/19/175291519.db2.gz FWWNEILIIDDFTD-HNNXBMFYSA-N 0 0 244.338 3.182 10 30 BGEERN COc1cccc([C@@H](C#N)NC2CCCCC2)c1 ZINC000020173284 175285434 /nfs/dbraw/zinc/28/54/34/175285434.db2.gz FWWNEILIIDDFTD-OAHLLOKOSA-N 0 0 244.338 3.182 10 30 BGEERN N#C[C@H](NC1CCCC1)c1ccccc1Cl ZINC000020173659 181065569 /nfs/dbraw/zinc/06/55/69/181065569.db2.gz JIGWMISJVGOZPQ-ZDUSSCGKSA-N 0 0 234.730 3.437 10 30 BGEERN CC(C)CN[C@H](C#N)c1cccc(Cl)c1 ZINC000020173899 167013734 /nfs/dbraw/zinc/01/37/34/167013734.db2.gz WAKYSSSSRFTFEL-GFCCVEGCSA-N 0 0 222.719 3.150 10 30 BGEERN N#C[C@H](NC1CCCC1)c1cccc(Cl)c1 ZINC000020173901 181066157 /nfs/dbraw/zinc/06/61/57/181066157.db2.gz CBUKQHUKVNRWFJ-ZDUSSCGKSA-N 0 0 234.730 3.437 10 30 BGEERN N#C[C@H](NC1CCCC1)c1ccc(Cl)cc1 ZINC000020174152 181065562 /nfs/dbraw/zinc/06/55/62/181065562.db2.gz JYWXRCCTKUUOLG-ZDUSSCGKSA-N 0 0 234.730 3.437 10 30 BGEERN CCCN[C@@H](C#N)c1ccc(C(C)C)cc1 ZINC000020174359 169273962 /nfs/dbraw/zinc/27/39/62/169273962.db2.gz PBKOASAXOUWPKN-AWEZNQCLSA-N 0 0 216.328 3.374 10 30 BGEERN CCCN[C@H](C#N)c1ccc(C(C)C)cc1 ZINC000020174362 169283840 /nfs/dbraw/zinc/28/38/40/169283840.db2.gz PBKOASAXOUWPKN-CQSZACIVSA-N 0 0 216.328 3.374 10 30 BGEERN CC(C)N[C@@H](C#N)c1ccc(C(C)C)cc1 ZINC000020174364 167129204 /nfs/dbraw/zinc/12/92/04/167129204.db2.gz FCSBKTDWYSCNFC-AWEZNQCLSA-N 0 0 216.328 3.373 10 30 BGEERN CC(C)N[C@H](C#N)c1ccc(C(C)C)cc1 ZINC000020174366 167136546 /nfs/dbraw/zinc/13/65/46/167136546.db2.gz FCSBKTDWYSCNFC-CQSZACIVSA-N 0 0 216.328 3.373 10 30 BGEERN C=CCN[C@@H](C#N)c1ccc(C(C)C)cc1 ZINC000020174375 166404588 /nfs/dbraw/zinc/40/45/88/166404588.db2.gz QVASYOYPVVZRKV-AWEZNQCLSA-N 0 0 214.312 3.150 10 30 BGEERN CCOc1ccc([C@H](C#N)NC2CCCC2)cc1 ZINC000020175087 170562114 /nfs/dbraw/zinc/56/21/14/170562114.db2.gz GIPFZSCOZDHNOE-HNNXBMFYSA-N 0 0 244.338 3.182 10 30 BGEERN CCCN[C@@H](C#N)c1c(F)cccc1Cl ZINC000020175215 169273776 /nfs/dbraw/zinc/27/37/76/169273776.db2.gz GXBSHGHRROITDY-JTQLQIEISA-N 0 0 226.682 3.043 10 30 BGEERN CCCN[C@H](C#N)c1c(F)cccc1Cl ZINC000020175216 169283854 /nfs/dbraw/zinc/28/38/54/169283854.db2.gz GXBSHGHRROITDY-SNVBAGLBSA-N 0 0 226.682 3.043 10 30 BGEERN CC(C)N[C@@H](C#N)c1c(F)cccc1Cl ZINC000020175218 167129451 /nfs/dbraw/zinc/12/94/51/167129451.db2.gz FBROULVAJJUBFC-JTQLQIEISA-N 0 0 226.682 3.042 10 30 BGEERN CC(C)N[C@H](C#N)c1c(F)cccc1Cl ZINC000020175219 167136406 /nfs/dbraw/zinc/13/64/06/167136406.db2.gz FBROULVAJJUBFC-SNVBAGLBSA-N 0 0 226.682 3.042 10 30 BGEERN CC(C)CN[C@@H](C#N)c1c(F)cccc1Cl ZINC000020175232 187936511 /nfs/dbraw/zinc/93/65/11/187936511.db2.gz BTNNMKPXIZIRPK-NSHDSACASA-N 0 0 240.709 3.289 10 30 BGEERN CC(C)CN[C@H](C#N)c1c(F)cccc1Cl ZINC000020175234 167013596 /nfs/dbraw/zinc/01/35/96/167013596.db2.gz BTNNMKPXIZIRPK-LLVKDONJSA-N 0 0 240.709 3.289 10 30 BGEERN CCN[C@@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000020175328 170138041 /nfs/dbraw/zinc/13/80/41/170138041.db2.gz CWHDJPZTRGOWKG-ZDUSSCGKSA-N 0 0 216.328 3.158 10 30 BGEERN CCN[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000020175330 170156453 /nfs/dbraw/zinc/15/64/53/170156453.db2.gz CWHDJPZTRGOWKG-CYBMUJFWSA-N 0 0 216.328 3.158 10 30 BGEERN CC(C)(C)c1ccc([C@@H](C#N)NC2CC2)cc1 ZINC000020175350 187590871 /nfs/dbraw/zinc/59/08/71/187590871.db2.gz RKPIFRUMHBTHNK-CQSZACIVSA-N 0 0 228.339 3.301 10 30 BGEERN C=CCN[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000020175353 166406713 /nfs/dbraw/zinc/40/67/13/166406713.db2.gz HCTKVLBZKOKYGC-CQSZACIVSA-N 0 0 228.339 3.324 10 30 BGEERN CCCN[C@@H](C#N)c1ccccc1C(F)(F)F ZINC000020176304 169273926 /nfs/dbraw/zinc/27/39/26/169273926.db2.gz ZJIZIJZVGWISFG-NSHDSACASA-N 0 0 242.244 3.270 10 30 BGEERN CCCN[C@H](C#N)c1ccccc1C(F)(F)F ZINC000020176305 169284389 /nfs/dbraw/zinc/28/43/89/169284389.db2.gz ZJIZIJZVGWISFG-LLVKDONJSA-N 0 0 242.244 3.270 10 30 BGEERN CC(C)N[C@@H](C#N)c1ccccc1C(F)(F)F ZINC000020176306 167129608 /nfs/dbraw/zinc/12/96/08/167129608.db2.gz YSYUBVHKNSVBOC-NSHDSACASA-N 0 0 242.244 3.268 10 30 BGEERN CC(C)N[C@H](C#N)c1ccccc1C(F)(F)F ZINC000020176307 167136972 /nfs/dbraw/zinc/13/69/72/167136972.db2.gz YSYUBVHKNSVBOC-LLVKDONJSA-N 0 0 242.244 3.268 10 30 BGEERN CCCN[C@@H](C#N)c1ccc(OCCC)cc1 ZINC000020176394 169273662 /nfs/dbraw/zinc/27/36/62/169273662.db2.gz NSESWCCMZXUELX-AWEZNQCLSA-N 0 0 232.327 3.040 10 30 BGEERN CCCN[C@H](C#N)c1ccc(OCCC)cc1 ZINC000020176395 169284276 /nfs/dbraw/zinc/28/42/76/169284276.db2.gz NSESWCCMZXUELX-CQSZACIVSA-N 0 0 232.327 3.040 10 30 BGEERN CCCOc1ccc([C@H](C#N)NC(C)C)cc1 ZINC000020176396 169321805 /nfs/dbraw/zinc/32/18/05/169321805.db2.gz WGJGDALNZAHYJX-AWEZNQCLSA-N 0 0 232.327 3.038 10 30 BGEERN CCCOc1ccc([C@@H](C#N)NC(C)C)cc1 ZINC000020176397 169321087 /nfs/dbraw/zinc/32/10/87/169321087.db2.gz WGJGDALNZAHYJX-CQSZACIVSA-N 0 0 232.327 3.038 10 30 BGEERN CCCOc1ccc([C@H](C#N)NCC(C)C)cc1 ZINC000020176406 169321855 /nfs/dbraw/zinc/32/18/55/169321855.db2.gz PHOGKMGHUIEIQK-HNNXBMFYSA-N 0 0 246.354 3.286 10 30 BGEERN CCCOc1ccc([C@@H](C#N)NCC(C)C)cc1 ZINC000020176408 169320927 /nfs/dbraw/zinc/32/09/27/169320927.db2.gz PHOGKMGHUIEIQK-OAHLLOKOSA-N 0 0 246.354 3.286 10 30 BGEERN CCCN[C@@H](C#N)c1ccc(OC(C)C)cc1 ZINC000020176511 169273085 /nfs/dbraw/zinc/27/30/85/169273085.db2.gz VSPFJJUVUFCLDT-AWEZNQCLSA-N 0 0 232.327 3.038 10 30 BGEERN CCCN[C@H](C#N)c1ccc(OC(C)C)cc1 ZINC000020176512 169283620 /nfs/dbraw/zinc/28/36/20/169283620.db2.gz VSPFJJUVUFCLDT-CQSZACIVSA-N 0 0 232.327 3.038 10 30 BGEERN CC(C)N[C@@H](C#N)c1ccc(OC(C)C)cc1 ZINC000020176513 167129356 /nfs/dbraw/zinc/12/93/56/167129356.db2.gz DOVXOCTYVLUKRS-AWEZNQCLSA-N 0 0 232.327 3.036 10 30 BGEERN CC(C)N[C@H](C#N)c1ccc(OC(C)C)cc1 ZINC000020176515 167136509 /nfs/dbraw/zinc/13/65/09/167136509.db2.gz DOVXOCTYVLUKRS-CQSZACIVSA-N 0 0 232.327 3.036 10 30 BGEERN CC(C)CN[C@H](C#N)c1ccc(OC(C)C)cc1 ZINC000020176530 167013548 /nfs/dbraw/zinc/01/35/48/167013548.db2.gz AANJLKWBMUGIPO-OAHLLOKOSA-N 0 0 246.354 3.284 10 30 BGEERN CCCN[C@@H](C#N)c1cccc(OCCC)c1 ZINC000020176624 169273579 /nfs/dbraw/zinc/27/35/79/169273579.db2.gz IZHWIIAMYMZXGW-AWEZNQCLSA-N 0 0 232.327 3.040 10 30 BGEERN CCCN[C@H](C#N)c1cccc(OCCC)c1 ZINC000020176626 169284179 /nfs/dbraw/zinc/28/41/79/169284179.db2.gz IZHWIIAMYMZXGW-CQSZACIVSA-N 0 0 232.327 3.040 10 30 BGEERN CCCOc1cccc([C@H](C#N)NC(C)C)c1 ZINC000020176628 169326011 /nfs/dbraw/zinc/32/60/11/169326011.db2.gz ICCSNUQCYMBSJL-AWEZNQCLSA-N 0 0 232.327 3.038 10 30 BGEERN CCCOc1cccc([C@@H](C#N)NC(C)C)c1 ZINC000020176630 169325863 /nfs/dbraw/zinc/32/58/63/169325863.db2.gz ICCSNUQCYMBSJL-CQSZACIVSA-N 0 0 232.327 3.038 10 30 BGEERN CCCOc1cccc([C@H](C#N)NCC(C)C)c1 ZINC000020176644 169326233 /nfs/dbraw/zinc/32/62/33/169326233.db2.gz KICNXCDHKMWXAC-HNNXBMFYSA-N 0 0 246.354 3.286 10 30 BGEERN CCCOc1cccc([C@@H](C#N)NCC(C)C)c1 ZINC000020176646 169325784 /nfs/dbraw/zinc/32/57/84/169325784.db2.gz KICNXCDHKMWXAC-OAHLLOKOSA-N 0 0 246.354 3.286 10 30 BGEERN CCCN[C@@H](C#N)c1cccc(OC(C)C)c1 ZINC000020176766 169273728 /nfs/dbraw/zinc/27/37/28/169273728.db2.gz ZJFAMJVRWZTZHX-AWEZNQCLSA-N 0 0 232.327 3.038 10 30 BGEERN CCCN[C@H](C#N)c1cccc(OC(C)C)c1 ZINC000020176767 169284564 /nfs/dbraw/zinc/28/45/64/169284564.db2.gz ZJFAMJVRWZTZHX-CQSZACIVSA-N 0 0 232.327 3.038 10 30 BGEERN CC(C)N[C@@H](C#N)c1cccc(OC(C)C)c1 ZINC000020176768 167129352 /nfs/dbraw/zinc/12/93/52/167129352.db2.gz LNMFPWCGSJCICU-AWEZNQCLSA-N 0 0 232.327 3.036 10 30 BGEERN CC(C)N[C@H](C#N)c1cccc(OC(C)C)c1 ZINC000020176770 167136730 /nfs/dbraw/zinc/13/67/30/167136730.db2.gz LNMFPWCGSJCICU-CQSZACIVSA-N 0 0 232.327 3.036 10 30 BGEERN CC(C)CN[C@H](C#N)c1cccc(OC(C)C)c1 ZINC000020176783 167013744 /nfs/dbraw/zinc/01/37/44/167013744.db2.gz MRCVJICJLXILEP-OAHLLOKOSA-N 0 0 246.354 3.284 10 30 BGEERN CCN[C@@H](C#N)c1ccc(Cl)cc1Cl ZINC000020176975 170138129 /nfs/dbraw/zinc/13/81/29/170138129.db2.gz BHFQIBDCHSCQOE-JTQLQIEISA-N 0 0 229.110 3.168 10 30 BGEERN CCN[C@H](C#N)c1ccc(Cl)cc1Cl ZINC000020176977 170156318 /nfs/dbraw/zinc/15/63/18/170156318.db2.gz BHFQIBDCHSCQOE-SNVBAGLBSA-N 0 0 229.110 3.168 10 30 BGEERN N#C[C@H](NC1CC1)c1ccc(Cl)cc1Cl ZINC000020177008 187828180 /nfs/dbraw/zinc/82/81/80/187828180.db2.gz MVFJPGMJJKBGJC-NSHDSACASA-N 0 0 241.121 3.310 10 30 BGEERN C=CCN[C@@H](C#N)c1ccc(Cl)cc1Cl ZINC000020177012 166403984 /nfs/dbraw/zinc/40/39/84/166403984.db2.gz ICXAZZSGJKNBQB-NSHDSACASA-N 0 0 241.121 3.334 10 30 BGEERN CCN[C@@H](C#N)c1c(Cl)cccc1Cl ZINC000020177112 170137646 /nfs/dbraw/zinc/13/76/46/170137646.db2.gz QNVPJCNOWTZYMW-VIFPVBQESA-N 0 0 229.110 3.168 10 30 BGEERN CCN[C@H](C#N)c1c(Cl)cccc1Cl ZINC000020177113 170156128 /nfs/dbraw/zinc/15/61/28/170156128.db2.gz QNVPJCNOWTZYMW-SECBINFHSA-N 0 0 229.110 3.168 10 30 BGEERN N#C[C@H](NC1CC1)c1c(Cl)cccc1Cl ZINC000020177133 181064913 /nfs/dbraw/zinc/06/49/13/181064913.db2.gz YNGNSIRNMXNJPP-JTQLQIEISA-N 0 0 241.121 3.310 10 30 BGEERN N#C[C@@H](NC1CC1)c1c(Cl)cccc1Cl ZINC000020177135 181056329 /nfs/dbraw/zinc/05/63/29/181056329.db2.gz YNGNSIRNMXNJPP-SNVBAGLBSA-N 0 0 241.121 3.310 10 30 BGEERN C=CCN[C@@H](C#N)c1c(Cl)cccc1Cl ZINC000020177137 166404477 /nfs/dbraw/zinc/40/44/77/166404477.db2.gz IYYMTHWHJALODG-JTQLQIEISA-N 0 0 241.121 3.334 10 30 BGEERN CCN[C@@H](C#N)c1cccc(Cl)c1Cl ZINC000020177230 170137664 /nfs/dbraw/zinc/13/76/64/170137664.db2.gz NFLUBZOJOPWVCS-VIFPVBQESA-N 0 0 229.110 3.168 10 30 BGEERN CCN[C@H](C#N)c1cccc(Cl)c1Cl ZINC000020177232 170156082 /nfs/dbraw/zinc/15/60/82/170156082.db2.gz NFLUBZOJOPWVCS-SECBINFHSA-N 0 0 229.110 3.168 10 30 BGEERN N#C[C@H](NC1CC1)c1cccc(Cl)c1Cl ZINC000020177247 188005726 /nfs/dbraw/zinc/00/57/26/188005726.db2.gz NIFYWGFHPDSLIP-JTQLQIEISA-N 0 0 241.121 3.310 10 30 BGEERN N#CC1(NC2CCCCCC2)CCCC1 ZINC000020177867 181030974 /nfs/dbraw/zinc/03/09/74/181030974.db2.gz PNXJDFJYHGRZHL-UHFFFAOYSA-N 0 0 206.333 3.135 10 30 BGEERN CC1CCC(C#N)(NC2CCCCC2)CC1 ZINC000020177992 168149405 /nfs/dbraw/zinc/14/94/05/168149405.db2.gz URZCHBLSSGWHAU-UHFFFAOYSA-N 0 0 220.360 3.381 10 30 BGEERN CC1CCC(C#N)(NCc2ccccc2)CC1 ZINC000020178007 168149343 /nfs/dbraw/zinc/14/93/43/168149343.db2.gz MGFLCBVWHYTJQM-UHFFFAOYSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@@H](NCCC#N)c1ccc2ccccc2c1 ZINC000020199601 384596842 /nfs/dbraw/zinc/59/68/42/384596842.db2.gz CGOCHQKEZLPONW-GFCCVEGCSA-N 0 0 224.307 3.404 10 30 BGEERN C[C@H](NCCC#N)c1ccc2ccccc2c1 ZINC000020199603 384596806 /nfs/dbraw/zinc/59/68/06/384596806.db2.gz CGOCHQKEZLPONW-LBPRGKRZSA-N 0 0 224.307 3.404 10 30 BGEERN CC(C)Cc1ccc([C@@H](C)NCCC#N)cc1 ZINC000020199757 384596171 /nfs/dbraw/zinc/59/61/71/384596171.db2.gz GSIBBBAHNCEGIX-CYBMUJFWSA-N 0 0 230.355 3.449 10 30 BGEERN CC(C)Cc1ccc([C@H](C)NCCC#N)cc1 ZINC000020199759 535338130 /nfs/dbraw/zinc/33/81/30/535338130.db2.gz GSIBBBAHNCEGIX-ZDUSSCGKSA-N 0 0 230.355 3.449 10 30 BGEERN CCCOc1ccc([C@@H](C)NCCC#N)cc1 ZINC000020199832 366101873 /nfs/dbraw/zinc/10/18/73/366101873.db2.gz HARGESJBNZEFRS-GFCCVEGCSA-N 0 0 232.327 3.040 10 30 BGEERN CCCOc1ccc([C@H](C)NCCC#N)cc1 ZINC000020199834 366101121 /nfs/dbraw/zinc/10/11/21/366101121.db2.gz HARGESJBNZEFRS-LBPRGKRZSA-N 0 0 232.327 3.040 10 30 BGEERN CC(C)c1ccc([C@@H](C)NCCC#N)cc1 ZINC000020199986 384595358 /nfs/dbraw/zinc/59/53/58/384595358.db2.gz NYLFQPJLGHNMAC-GFCCVEGCSA-N 0 0 216.328 3.374 10 30 BGEERN CC(C)c1ccc([C@H](C)NCCC#N)cc1 ZINC000020199988 384596180 /nfs/dbraw/zinc/59/61/80/384596180.db2.gz NYLFQPJLGHNMAC-LBPRGKRZSA-N 0 0 216.328 3.374 10 30 BGEERN CC(C)COc1ccc([C@@H](C)NCCC#N)cc1 ZINC000020200115 384596249 /nfs/dbraw/zinc/59/62/49/384596249.db2.gz NEORUYFKPPSTSV-CYBMUJFWSA-N 0 0 246.354 3.286 10 30 BGEERN CC(C)COc1ccc([C@H](C)NCCC#N)cc1 ZINC000020200117 384595770 /nfs/dbraw/zinc/59/57/70/384595770.db2.gz NEORUYFKPPSTSV-ZDUSSCGKSA-N 0 0 246.354 3.286 10 30 BGEERN COc1cccc2cc([C@@H](C)NCCC#N)oc21 ZINC000020200233 175307627 /nfs/dbraw/zinc/30/76/27/175307627.db2.gz FJXWZUCXRMXWNI-SNVBAGLBSA-N 0 0 244.294 3.006 10 30 BGEERN COc1cccc2cc([C@H](C)NCCC#N)oc21 ZINC000020200235 175307168 /nfs/dbraw/zinc/30/71/68/175307168.db2.gz FJXWZUCXRMXWNI-JTQLQIEISA-N 0 0 244.294 3.006 10 30 BGEERN CCc1ccc(Oc2ccc(N)cc2C#N)cc1 ZINC000020212326 171828212 /nfs/dbraw/zinc/82/82/12/171828212.db2.gz ZYAKBRRBRXKMCI-UHFFFAOYSA-N 0 0 238.290 3.495 10 30 BGEERN CC[C@H](C)Oc1ccc(/C(C)=N/O)cc1OC ZINC000020217428 171355995 /nfs/dbraw/zinc/35/59/95/171355995.db2.gz SIAAUMQHTHHAGG-SUFRGBFDSA-N 0 0 237.299 3.071 10 30 BGEERN CC[C@H](C)Oc1cccc(/C(C)=N/O)c1 ZINC000020217434 171356054 /nfs/dbraw/zinc/35/60/54/171356054.db2.gz LBXVHUINCBGDBX-CVZWZAMJSA-N 0 0 207.273 3.062 10 30 BGEERN C/C(=N\O)c1ccccc1NC(=O)CCC(C)C ZINC000020252668 188108810 /nfs/dbraw/zinc/10/88/10/188108810.db2.gz QLHQDPJRHMWONN-LFIBNONCSA-N 0 0 248.326 3.260 10 30 BGEERN CC/C(=N\O)C1C2CC3CC(C2)CC1C3 ZINC000020282291 167820740 /nfs/dbraw/zinc/82/07/40/167820740.db2.gz XNWWXZDNPLDUJE-WYMLVPIESA-N 0 0 207.317 3.299 10 30 BGEERN N#Cc1ccnc(Oc2cccc3cccnc32)c1 ZINC000020296940 181158283 /nfs/dbraw/zinc/15/82/83/181158283.db2.gz FSKPULXXWWRKKZ-UHFFFAOYSA-N 0 0 247.257 3.294 10 30 BGEERN N#Cc1cccnc1Nc1ccc(F)c(Cl)c1 ZINC000020305699 181154300 /nfs/dbraw/zinc/15/43/00/181154300.db2.gz IAPCHDFYPPTICB-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN C[C@@H]1CN=C(Nc2ccccc2Cl)S1 ZINC000020354393 176323636 /nfs/dbraw/zinc/32/36/36/176323636.db2.gz SSEUHPZDQXWTAB-SSDOTTSWSA-N 0 0 226.732 3.052 10 30 BGEERN C[C@H]1CN=C(Nc2ccccc2Cl)S1 ZINC000020354395 177278956 /nfs/dbraw/zinc/27/89/56/177278956.db2.gz SSEUHPZDQXWTAB-ZETCQYMHSA-N 0 0 226.732 3.052 10 30 BGEERN Cc1ccc(NC2=NCC(C)(C)S2)cc1C ZINC000020354428 178360125 /nfs/dbraw/zinc/36/01/25/178360125.db2.gz KDMHNRCDCZRNSO-UHFFFAOYSA-N 0 0 234.368 3.406 10 30 BGEERN Cc1ccc(Oc2ccc(N)cc2C#N)cc1 ZINC000020367980 388764321 /nfs/dbraw/zinc/76/43/21/388764321.db2.gz VAJANHOUYSKHDJ-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN N#Cc1ccc(Nc2ccc(F)c(Cl)c2)nc1 ZINC000020368547 181126921 /nfs/dbraw/zinc/12/69/21/181126921.db2.gz MXEGKMICMMOVJU-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN CCN[C@@H](C#N)c1cccc2ccccc21 ZINC000020379112 170137617 /nfs/dbraw/zinc/13/76/17/170137617.db2.gz NZPAMYBUFLUZNS-AWEZNQCLSA-N 0 0 210.280 3.014 10 30 BGEERN CCN[C@H](C#N)c1cccc2ccccc21 ZINC000020379116 170155662 /nfs/dbraw/zinc/15/56/62/170155662.db2.gz NZPAMYBUFLUZNS-CQSZACIVSA-N 0 0 210.280 3.014 10 30 BGEERN CCN[C@@H](C#N)c1ccc2cc(OC)ccc2c1 ZINC000020379463 170137553 /nfs/dbraw/zinc/13/75/53/170137553.db2.gz XKLKOPWYZPVENV-HNNXBMFYSA-N 0 0 240.306 3.023 10 30 BGEERN CCN[C@H](C#N)c1ccc2cc(OC)ccc2c1 ZINC000020379467 170156284 /nfs/dbraw/zinc/15/62/84/170156284.db2.gz XKLKOPWYZPVENV-OAHLLOKOSA-N 0 0 240.306 3.023 10 30 BGEERN CCN[C@@H](C#N)c1ccc2ccccc2c1 ZINC000020379502 170138283 /nfs/dbraw/zinc/13/82/83/170138283.db2.gz PCITYSLIISPUGK-AWEZNQCLSA-N 0 0 210.280 3.014 10 30 BGEERN CCN[C@H](C#N)c1ccc2ccccc2c1 ZINC000020379506 170156593 /nfs/dbraw/zinc/15/65/93/170156593.db2.gz PCITYSLIISPUGK-CQSZACIVSA-N 0 0 210.280 3.014 10 30 BGEERN CCNC1(C#N)CCC(c2ccccc2)CC1 ZINC000020379647 170108061 /nfs/dbraw/zinc/10/80/61/170108061.db2.gz QRVNREMKJZJINO-UHFFFAOYSA-N 0 0 228.339 3.216 10 30 BGEERN CCCN[C@@H](C#N)c1cccc2ccccc21 ZINC000020380038 169273762 /nfs/dbraw/zinc/27/37/62/169273762.db2.gz MHXQJZHTHYCVPL-HNNXBMFYSA-N 0 0 224.307 3.404 10 30 BGEERN CCCN[C@H](C#N)c1cccc2ccccc21 ZINC000020380042 169283778 /nfs/dbraw/zinc/28/37/78/169283778.db2.gz MHXQJZHTHYCVPL-OAHLLOKOSA-N 0 0 224.307 3.404 10 30 BGEERN CCCN[C@@H](C#N)c1ccc(C(F)(F)F)cc1 ZINC000020380122 169274035 /nfs/dbraw/zinc/27/40/35/169274035.db2.gz PAYHLFGKSOFJNR-NSHDSACASA-N 0 0 242.244 3.270 10 30 BGEERN CCCN[C@H](C#N)c1ccc(C(F)(F)F)cc1 ZINC000020380126 169283991 /nfs/dbraw/zinc/28/39/91/169283991.db2.gz PAYHLFGKSOFJNR-LLVKDONJSA-N 0 0 242.244 3.270 10 30 BGEERN CCCN[C@@H](C#N)c1ccc2ccccc2c1 ZINC000020380460 169273094 /nfs/dbraw/zinc/27/30/94/169273094.db2.gz FXMQWGLMZOIXNE-HNNXBMFYSA-N 0 0 224.307 3.404 10 30 BGEERN CCCN[C@H](C#N)c1ccc2ccccc2c1 ZINC000020380464 169283757 /nfs/dbraw/zinc/28/37/57/169283757.db2.gz FXMQWGLMZOIXNE-OAHLLOKOSA-N 0 0 224.307 3.404 10 30 BGEERN CCCN[C@@]1(C#N)CCCCc2ccccc21 ZINC000020380679 169284224 /nfs/dbraw/zinc/28/42/24/169284224.db2.gz DBPQFAXJGOJESZ-OAHLLOKOSA-N 0 0 228.339 3.131 10 30 BGEERN CCCN[C@]1(C#N)CCCCc2ccccc21 ZINC000020380682 169293598 /nfs/dbraw/zinc/29/35/98/169293598.db2.gz DBPQFAXJGOJESZ-HNNXBMFYSA-N 0 0 228.339 3.131 10 30 BGEERN CC(=O)C1=Cc2cc(C(C)C)ccc2OC1 ZINC000020390102 188108635 /nfs/dbraw/zinc/10/86/35/188108635.db2.gz MJOPCQLFCNVUEM-UHFFFAOYSA-N 0 0 216.280 3.175 10 30 BGEERN Cc1cccc(Oc2ccc(N)cc2C#N)c1 ZINC000020408387 188108646 /nfs/dbraw/zinc/10/86/46/188108646.db2.gz JGTYRRDFDQPKHG-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN Cc1ccccc1Oc1ccc(N)cc1C#N ZINC000020419072 179313802 /nfs/dbraw/zinc/31/38/02/179313802.db2.gz LJKVTTUDFKAGQG-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN N#CCc1ccc(Oc2ccccc2CO)cc1 ZINC000020435311 188108892 /nfs/dbraw/zinc/10/88/92/188108892.db2.gz QLHLPKSLIXKXQC-UHFFFAOYSA-N 0 0 239.274 3.037 10 30 BGEERN C[C@@H](S)c1ccccc1OC(F)F ZINC000020476502 590115847 /nfs/dbraw/zinc/11/58/47/590115847.db2.gz SJDOICJASPQDKQ-ZCFIWIBFSA-N 0 0 204.241 3.279 10 30 BGEERN C[C@H](S)c1ccccc1OC(F)F ZINC000020476503 590115793 /nfs/dbraw/zinc/11/57/93/590115793.db2.gz SJDOICJASPQDKQ-LURJTMIESA-N 0 0 204.241 3.279 10 30 BGEERN Oc1ccc([C@@H](S)c2ccccc2)cc1 ZINC000020476540 590115860 /nfs/dbraw/zinc/11/58/60/590115860.db2.gz UYWUNHXZEHIXCU-ZDUSSCGKSA-N 0 0 216.305 3.411 10 30 BGEERN Oc1ccc([C@H](S)c2ccccc2)cc1 ZINC000020476541 590115871 /nfs/dbraw/zinc/11/58/71/590115871.db2.gz UYWUNHXZEHIXCU-CYBMUJFWSA-N 0 0 216.305 3.411 10 30 BGEERN CCCC(=O)Nc1ccc(O)c([C@@H](C)S)c1 ZINC000020476648 584883133 /nfs/dbraw/zinc/88/31/33/584883133.db2.gz DRTSVRVFWCGNQM-MRVPVSSYSA-N 0 0 239.340 3.122 10 30 BGEERN CCCC(=O)Nc1ccc(O)c([C@H](C)S)c1 ZINC000020476651 584883125 /nfs/dbraw/zinc/88/31/25/584883125.db2.gz DRTSVRVFWCGNQM-QMMMGPOBSA-N 0 0 239.340 3.122 10 30 BGEERN S[C@@H](c1ccccc1)c1ccccn1 ZINC000020476674 590115741 /nfs/dbraw/zinc/11/57/41/590115741.db2.gz DODPNNKSBVBPEG-LBPRGKRZSA-N 0 0 201.294 3.101 10 30 BGEERN S[C@H](c1ccccc1)c1ccccn1 ZINC000020476676 590115656 /nfs/dbraw/zinc/11/56/56/590115656.db2.gz DODPNNKSBVBPEG-GFCCVEGCSA-N 0 0 201.294 3.101 10 30 BGEERN N#Cc1cc(N)ccc1Oc1ccc(F)cc1 ZINC000020478731 181089043 /nfs/dbraw/zinc/08/90/43/181089043.db2.gz JMCKCMAENGHUFD-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN N#CCn1ccc2cc(C(F)(F)F)ccc21 ZINC000020494316 181051971 /nfs/dbraw/zinc/05/19/71/181051971.db2.gz RZMQZGAZWUXFNX-UHFFFAOYSA-N 0 0 224.185 3.184 10 30 BGEERN CCC(C)(C)OCc1ccc(C#N)cc1 ZINC000020514800 168304725 /nfs/dbraw/zinc/30/47/25/168304725.db2.gz QOCVJQFRCNHBFG-UHFFFAOYSA-N 0 0 203.285 3.263 10 30 BGEERN COC(C)(C)C[C@H](C)Nc1ccccc1C#N ZINC000020524390 173948627 /nfs/dbraw/zinc/94/86/27/173948627.db2.gz PYMBRAAKZZTVHR-NSHDSACASA-N 0 0 232.327 3.174 10 30 BGEERN N#Cc1ccccc1Nc1ccc(F)cc1N ZINC000020585513 181149433 /nfs/dbraw/zinc/14/94/33/181149433.db2.gz LJFZNHYGRYUVGZ-UHFFFAOYSA-N 0 0 227.242 3.023 10 30 BGEERN N#Cc1cccc(Nc2ccc(N)cc2F)c1 ZINC000020585521 187253691 /nfs/dbraw/zinc/25/36/91/187253691.db2.gz CTQGZEINJIABLQ-UHFFFAOYSA-N 0 0 227.242 3.023 10 30 BGEERN CCC[C@@H](C)CNc1ccccc1C#N ZINC000021011225 169361380 /nfs/dbraw/zinc/36/13/80/169361380.db2.gz ROWIOZBKGHLFGD-LLVKDONJSA-N 0 0 202.301 3.406 10 30 BGEERN CCC[C@@H](C)CNc1ccc(C#N)cc1 ZINC000021032340 169360714 /nfs/dbraw/zinc/36/07/14/169360714.db2.gz WIDPOFNNSIPNKZ-LLVKDONJSA-N 0 0 202.301 3.406 10 30 BGEERN C=C(C)Cn1c2ccccc2nc1[C@H]1CCCO1 ZINC000021782659 188232734 /nfs/dbraw/zinc/23/27/34/188232734.db2.gz IWLIQCMWKDFQJA-CQSZACIVSA-N 0 0 242.322 3.464 10 30 BGEERN Cc1nn(-c2ccccc2C)c(Cl)c1C#N ZINC000021949420 179242989 /nfs/dbraw/zinc/24/29/89/179242989.db2.gz OJWLUDOJRDJLMV-UHFFFAOYSA-N 0 0 231.686 3.014 10 30 BGEERN N#Cc1ccc([C@H](N)c2cc3ccccc3o2)cc1 ZINC000021949962 181130330 /nfs/dbraw/zinc/13/03/30/181130330.db2.gz JSTUYWGXODAHGO-INIZCTEOSA-N 0 0 248.285 3.353 10 30 BGEERN N#Cc1ccc([C@@H](N)c2cc3ccccc3o2)cc1 ZINC000021949964 181130504 /nfs/dbraw/zinc/13/05/04/181130504.db2.gz JSTUYWGXODAHGO-MRXNPFEDSA-N 0 0 248.285 3.353 10 30 BGEERN N#Cc1ccc(C2CCC(C=O)CC2)cc1 ZINC000021986943 384715731 /nfs/dbraw/zinc/71/57/31/384715731.db2.gz FIQRFWBYVFIOPU-UHFFFAOYSA-N 0 0 213.280 3.031 10 30 BGEERN C=C[C@@H](CCC)Nc1ccc(OC)cc1 ZINC000021988121 187318827 /nfs/dbraw/zinc/31/88/27/187318827.db2.gz UEYWFMKGRPKXQL-NSHDSACASA-N 0 0 205.301 3.462 10 30 BGEERN C=C[C@H](CCC)Nc1ccc(OC)cc1 ZINC000021988123 188179474 /nfs/dbraw/zinc/17/94/74/188179474.db2.gz UEYWFMKGRPKXQL-LLVKDONJSA-N 0 0 205.301 3.462 10 30 BGEERN C[C@@](O)(C#Cc1ccccc1)c1ccccc1F ZINC000021988299 176512988 /nfs/dbraw/zinc/51/29/88/176512988.db2.gz UREOJVPGPLGPNC-MRXNPFEDSA-N 0 0 240.277 3.085 10 30 BGEERN Cc1cccc([C@@](C)(O)C#Cc2ccccc2)c1 ZINC000021988308 179191497 /nfs/dbraw/zinc/19/14/97/179191497.db2.gz SDOSIRJKMRZTLS-KRWDZBQOSA-N 0 0 236.314 3.254 10 30 BGEERN Cc1cccc([C@](C)(O)C#Cc2ccccc2)c1 ZINC000021988310 179204906 /nfs/dbraw/zinc/20/49/06/179204906.db2.gz SDOSIRJKMRZTLS-QGZVFWFLSA-N 0 0 236.314 3.254 10 30 BGEERN C[C@@](O)(C#Cc1ccccc1)c1ccc(F)cc1 ZINC000021988312 176513058 /nfs/dbraw/zinc/51/30/58/176513058.db2.gz YSGHMIKHHBRHOY-MRXNPFEDSA-N 0 0 240.277 3.085 10 30 BGEERN C=C[C@H]1COC/C1=C(\C)c1ccccc1 ZINC000021989956 188008495 /nfs/dbraw/zinc/00/84/95/188008495.db2.gz XLEWJQHNPVFZTF-PBBNAPBQSA-N 0 0 200.281 3.293 10 30 BGEERN C=C[C@@H]1COC/C1=C(\C)c1ccccc1 ZINC000021989958 188355457 /nfs/dbraw/zinc/35/54/57/188355457.db2.gz XLEWJQHNPVFZTF-POKNLVKOSA-N 0 0 200.281 3.293 10 30 BGEERN C=CC[C@H](OC(C)=O)c1ccc(C)cc1 ZINC000021990241 188008960 /nfs/dbraw/zinc/00/89/60/188008960.db2.gz NBXIDWCROBCCSS-ZDUSSCGKSA-N 0 0 204.269 3.175 10 30 BGEERN C=CC[C@@H](OC(C)=O)c1ccc(C)cc1 ZINC000021990244 188355803 /nfs/dbraw/zinc/35/58/03/188355803.db2.gz NBXIDWCROBCCSS-CYBMUJFWSA-N 0 0 204.269 3.175 10 30 BGEERN C[C@@](C#N)(c1ccccc1)C1(O)CCCCC1 ZINC000021990442 176508253 /nfs/dbraw/zinc/50/82/53/176508253.db2.gz AYVLIRXZPGWWGJ-CQSZACIVSA-N 0 0 229.323 3.163 10 30 BGEERN C[C@](C#N)(c1ccccc1)C1(O)CCCCC1 ZINC000021990445 177441230 /nfs/dbraw/zinc/44/12/30/177441230.db2.gz AYVLIRXZPGWWGJ-AWEZNQCLSA-N 0 0 229.323 3.163 10 30 BGEERN N#CC1(C2(O)CCCCC2)CCCCC1 ZINC000021990454 181028822 /nfs/dbraw/zinc/02/88/22/181028822.db2.gz ICCISKPVFQAFJZ-UHFFFAOYSA-N 0 0 207.317 3.156 10 30 BGEERN C#Cc1ccc(COc2ccccc2)cc1 ZINC000021992050 219875010 /nfs/dbraw/zinc/87/50/10/219875010.db2.gz MZJBVUUULYVFQH-UHFFFAOYSA-N 0 0 208.260 3.247 10 30 BGEERN C#CC(=O)c1ccccc1OCc1ccccc1 ZINC000021993214 166108608 /nfs/dbraw/zinc/10/86/08/166108608.db2.gz IMDQKECNMYYPKM-UHFFFAOYSA-N 0 0 236.270 3.082 10 30 BGEERN CN(C)c1ccccc1C#Cc1ccccc1 ZINC000021995063 187371430 /nfs/dbraw/zinc/37/14/30/187371430.db2.gz OTNXMZOHUOOUGW-UHFFFAOYSA-N 0 0 221.303 3.152 10 30 BGEERN CN(C)c1ccccc1C#CC(C)(C)C ZINC000021995066 188179459 /nfs/dbraw/zinc/17/94/59/188179459.db2.gz RPSZQSOYEBMGQD-UHFFFAOYSA-N 0 0 201.313 3.150 10 30 BGEERN O=[N+]([O-])c1ccc(C#Cc2ccc(F)cc2)cc1 ZINC000021995681 182929597 /nfs/dbraw/zinc/92/95/97/182929597.db2.gz ZITIPCXISLNCKV-UHFFFAOYSA-N 0 0 241.221 3.134 10 30 BGEERN O=C(/C=C/C(F)(F)Cl)c1ccccc1 ZINC000021998909 181830127 /nfs/dbraw/zinc/83/01/27/181830127.db2.gz PQOWKRWCRVNVTR-VOTSOKGWSA-N 0 0 216.614 3.257 10 30 BGEERN C#CCN(c1ccccc1)c1ccccc1 ZINC000021999321 386852601 /nfs/dbraw/zinc/85/26/01/386852601.db2.gz HKNQBFKONPRYFG-UHFFFAOYSA-N 0 0 207.276 3.458 10 30 BGEERN C#C[C@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C ZINC000022002476 386864150 /nfs/dbraw/zinc/86/41/50/386864150.db2.gz LWTUOVCJGLKIJD-FDMDGMSGSA-N 0 0 244.334 3.018 10 30 BGEERN C#C[C@@](C)(O)/C=C/c1c(C)cc(OC)c(C)c1C ZINC000022002479 166214176 /nfs/dbraw/zinc/21/41/76/166214176.db2.gz LWTUOVCJGLKIJD-ROJDOSBLSA-N 0 0 244.334 3.018 10 30 BGEERN C=CC[C@@H](NC(=O)OC(C)(C)C)C(C)C ZINC000022002937 384724767 /nfs/dbraw/zinc/72/47/67/384724767.db2.gz KULMJAKDQDSUPM-SNVBAGLBSA-N 0 0 213.321 3.112 10 30 BGEERN Cc1ccc(C2CCCC(=O)C2=O)cc1 ZINC000022003517 343876950 /nfs/dbraw/zinc/87/69/50/343876950.db2.gz YNHQYWGTGUOBAO-UHFFFAOYSA-N 0 0 202.253 3.017 10 30 BGEERN N#Cc1ccc(-c2ccccc2)c([N+](=O)[O-])c1 ZINC000022003740 181095541 /nfs/dbraw/zinc/09/55/41/181095541.db2.gz GZDRMQXSRHJICH-UHFFFAOYSA-N 0 0 224.219 3.133 10 30 BGEERN Cc1ccc(C(=O)C#CC(C)(C)C)cc1 ZINC000022004616 178370051 /nfs/dbraw/zinc/37/00/51/178370051.db2.gz GLBGBJIVDOGSQK-UHFFFAOYSA-N 0 0 200.281 3.227 10 30 BGEERN Cc1cc2ncccc2c2nc(N=[N+]=[N-])n(C)c21 ZINC000022049527 178305753 /nfs/dbraw/zinc/30/57/53/178305753.db2.gz GUYGDZSFLARRCN-UHFFFAOYSA-N 0 0 238.254 3.372 10 30 in-vitro BGEERN N#Cc1ccncc1CCc1cccc(Cl)c1 ZINC000022055168 181159397 /nfs/dbraw/zinc/15/93/97/181159397.db2.gz RMUIEUSCEFWSAK-UHFFFAOYSA-N 0 0 242.709 3.392 10 30 in-vitro BGEERN N#C[C@H](N)c1cccc(Oc2ccccc2)c1 ZINC000022174142 181064814 /nfs/dbraw/zinc/06/48/14/181064814.db2.gz BTFAQXFYQILYQT-AWEZNQCLSA-N 0 0 224.263 3.002 10 30 BGEERN N#C[C@@H](N)c1cccc(Oc2ccccc2)c1 ZINC000022174145 181056315 /nfs/dbraw/zinc/05/63/15/181056315.db2.gz BTFAQXFYQILYQT-CQSZACIVSA-N 0 0 224.263 3.002 10 30 BGEERN CC(C)(O)C#Cc1ccc(Cl)c(Cl)c1 ZINC000022203194 343926522 /nfs/dbraw/zinc/92/65/22/343926522.db2.gz ZADDGFISRVCXKG-UHFFFAOYSA-N 0 0 229.106 3.116 10 30 BGEERN CC(C)(O)C#Cc1cc(Cl)cc(Cl)c1 ZINC000022203359 343926212 /nfs/dbraw/zinc/92/62/12/343926212.db2.gz HJDIWINSLHYFPY-UHFFFAOYSA-N 0 0 229.106 3.116 10 30 BGEERN N#Cc1c(N)sc2c1-c1ccccc1SC2 ZINC000022215488 181078338 /nfs/dbraw/zinc/07/83/38/181078338.db2.gz TYOCYUGPZZYBIY-UHFFFAOYSA-N 0 0 244.344 3.475 10 30 BGEERN N#Cc1c(N)sc2c1-c1ccccc1CCC2 ZINC000022221689 181078322 /nfs/dbraw/zinc/07/83/22/181078322.db2.gz PXKBYOKPBNPCDE-UHFFFAOYSA-N 0 0 240.331 3.358 10 30 BGEERN N=C(Nc1ccccc1)C(Cl)(Cl)Cl ZINC000023211620 181182592 /nfs/dbraw/zinc/18/25/92/181182592.db2.gz AURTYWGRGQGSGD-UHFFFAOYSA-N 0 0 237.517 3.046 10 30 BGEERN N#CCCC(=O)c1ccc2ccccc2c1 ZINC000024863524 188356512 /nfs/dbraw/zinc/35/65/12/188356512.db2.gz NUKMXKFYWWVZBF-UHFFFAOYSA-N 0 0 209.248 3.326 10 30 BGEERN N#Cc1cccnc1N[C@H]1CCCc2ccccc21 ZINC000025369336 181153668 /nfs/dbraw/zinc/15/36/68/181153668.db2.gz DWWWAFQRFFTFCK-HNNXBMFYSA-N 0 0 249.317 3.443 10 30 BGEERN C=C1C[C@]2(CCC[C@@H]3CCCC[C@@H]32)OC1=O ZINC000025985353 187372472 /nfs/dbraw/zinc/37/24/72/187372472.db2.gz KOTLLZYPSLHIEH-OBJOEFQTSA-N 0 0 220.312 3.219 10 30 BGEERN C=C1C[C@]2(CCC[C@H]3CCCC[C@@H]32)OC1=O ZINC000025985369 387023310 /nfs/dbraw/zinc/02/33/10/387023310.db2.gz KOTLLZYPSLHIEH-DYEKYZERSA-N 0 0 220.312 3.219 10 30 BGEERN N#CC[C@@]12N[C@@H](Cc3ccccc31)c1ccccc12 ZINC000026016956 181046485 /nfs/dbraw/zinc/04/64/85/181046485.db2.gz YCPSGTGETFVEQO-DLBZAZTESA-N 0 0 246.313 3.044 10 30 BGEERN CC(C)Cc1ccc(C(C)(C)C(=O)N(C)O)cc1 ZINC000026253542 344132106 /nfs/dbraw/zinc/13/21/06/344132106.db2.gz IECXBGMXCLJBKN-UHFFFAOYSA-N 0 0 249.354 3.010 10 30 BGEERN O=C(/C=C/c1ccc(Cl)cc1)C(F)(F)F ZINC000026378949 181836727 /nfs/dbraw/zinc/83/67/27/181836727.db2.gz QGXPLKVNEDNODZ-ZZXKWVIFSA-N 0 0 234.604 3.485 10 30 BGEERN CC(C)C/C=C/C(=O)c1nc2ccccc2[nH]1 ZINC000026462503 357135774 /nfs/dbraw/zinc/13/57/74/357135774.db2.gz COXKOLWKNGHDOF-WEVVVXLNSA-N 0 0 228.295 3.348 10 30 BGEERN O=C(/C=C/c1ccco1)c1nc2ccccc2[nH]1 ZINC000026462523 181845837 /nfs/dbraw/zinc/84/58/37/181845837.db2.gz GAODOTFYOTUNME-BQYQJAHWSA-N 0 0 238.246 3.052 10 30 BGEERN N#Cc1ccccc1NC1=Nc2ccccc2OC1 ZINC000026506763 181147899 /nfs/dbraw/zinc/14/78/99/181147899.db2.gz BZJNJOFDSJPBDL-UHFFFAOYSA-N 0 0 249.273 3.093 10 30 BGEERN SCCSc1ccc(Cl)cc1 ZINC000026509745 187391805 /nfs/dbraw/zinc/39/18/05/187391805.db2.gz PUVZRANFQDSWEK-UHFFFAOYSA-N 0 0 204.747 3.362 10 30 BGEERN SCCSc1nc2ccccc2s1 ZINC000026509749 361939583 /nfs/dbraw/zinc/93/95/83/361939583.db2.gz BZMFABKYVGOWAE-UHFFFAOYSA-N 0 0 227.379 3.318 10 30 BGEERN N#CC1(c2ccc3c(c2)OCO3)CCCCC1 ZINC000026513459 181031412 /nfs/dbraw/zinc/03/14/12/181031412.db2.gz LXIJWDXSYWBQOL-UHFFFAOYSA-N 0 0 229.279 3.141 10 30 BGEERN CC(C)c1ccc(C2(C#N)CCOCC2)cc1 ZINC000026513481 167591951 /nfs/dbraw/zinc/59/19/51/167591951.db2.gz UIXWWYRTOLVFAN-UHFFFAOYSA-N 0 0 229.323 3.382 10 30 BGEERN Cc1cc(C)c(C)c(OCCCC#N)c1 ZINC000026513611 177851833 /nfs/dbraw/zinc/85/18/33/177851833.db2.gz SOLQNXMAWWFQKM-UHFFFAOYSA-N 0 0 203.285 3.294 10 30 BGEERN COc1cc(C2(C#N)CCCC2)ccc1C ZINC000026514310 174975760 /nfs/dbraw/zinc/97/57/60/174975760.db2.gz OCMVLISOEMCATD-UHFFFAOYSA-N 0 0 215.296 3.339 10 30 BGEERN COc1ccc(C)cc1C1(C#N)CCCC1 ZINC000026514312 175074170 /nfs/dbraw/zinc/07/41/70/175074170.db2.gz HMSPPMQPVIGOFN-UHFFFAOYSA-N 0 0 215.296 3.339 10 30 BGEERN N#CCCCOC/C=C/c1ccccc1 ZINC000026516983 188010601 /nfs/dbraw/zinc/01/06/01/188010601.db2.gz YXTNAMXBKKWTQZ-RMKNXTFCSA-N 0 0 201.269 3.020 10 30 BGEERN CCCCc1ccc(C)c(N/C=N/O)c1 ZINC000026753235 169020961 /nfs/dbraw/zinc/02/09/61/169020961.db2.gz BLIJUBJTRKESFI-UHFFFAOYSA-N 0 0 206.289 3.167 10 30 BGEERN CC(=O)/C=C/c1ccc(F)c(Br)c1 ZINC000026834487 187592698 /nfs/dbraw/zinc/59/26/98/187592698.db2.gz UOQVMIGMOBRXTB-NSCUHMNNSA-N 0 0 243.075 3.190 10 30 BGEERN CC(=O)/C=C/c1ccc(Br)cc1F ZINC000026839534 343109925 /nfs/dbraw/zinc/10/99/25/343109925.db2.gz KAVRMAUXHLBXNN-NSCUHMNNSA-N 0 0 243.075 3.190 10 30 BGEERN C=CCC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000026896149 387027556 /nfs/dbraw/zinc/02/75/56/387027556.db2.gz UNZYCQRJXHPCBJ-UHFFFAOYSA-N 0 0 225.332 3.210 10 30 BGEERN Fc1ccccc1NC(=S)c1ccccn1 ZINC000026998016 181010801 /nfs/dbraw/zinc/01/08/01/181010801.db2.gz NWIKPWSEDHOINI-UHFFFAOYSA-N 0 0 232.283 3.229 10 30 BGEERN N#CCc1cccc(-c2ccc(O)cc2)c1 ZINC000027108539 181049006 /nfs/dbraw/zinc/04/90/06/181049006.db2.gz XIDVVJBXNORWKN-UHFFFAOYSA-N 0 0 209.248 3.125 10 30 BGEERN O=C1C=C(Cc2ccccc2)C(=O)c2ccccc21 ZINC000027203428 343113520 /nfs/dbraw/zinc/11/35/20/343113520.db2.gz NRKPHAPQMRHQNY-UHFFFAOYSA-N 0 0 248.281 3.235 10 30 BGEERN CC(C)(C)C(=O)/C=C\N(O)Cc1ccccc1 ZINC000027405541 188283362 /nfs/dbraw/zinc/28/33/62/188283362.db2.gz VPMHCNUHSJWJHG-KTKRTIGZSA-N 0 0 233.311 3.007 10 30 BGEERN N#C[C@H](Cc1ccccc1)c1ccc(O)cc1 ZINC000027428758 181064105 /nfs/dbraw/zinc/06/41/05/181064105.db2.gz CYKYPQYDZNFUAX-AWEZNQCLSA-N 0 0 223.275 3.242 10 30 BGEERN N#C[C@@H](Cc1ccccc1)c1ccc(O)cc1 ZINC000027428762 181055958 /nfs/dbraw/zinc/05/59/58/181055958.db2.gz CYKYPQYDZNFUAX-CQSZACIVSA-N 0 0 223.275 3.242 10 30 BGEERN CC(=O)N(O)[C@H](C)c1ccc2ccccc2c1 ZINC000027555976 187255808 /nfs/dbraw/zinc/25/58/08/187255808.db2.gz JLSBQICBTCDVGP-SNVBAGLBSA-N 0 0 229.279 3.139 10 30 BGEERN CC(=O)N(O)[C@H](C)c1ccc(CC(C)C)cc1 ZINC000027556211 188283044 /nfs/dbraw/zinc/28/30/44/188283044.db2.gz HUJZZJJEIUVNDJ-LLVKDONJSA-N 0 0 235.327 3.184 10 30 BGEERN CC(=O)N(O)[C@@H](C)c1ccc(CC(C)C)cc1 ZINC000027556213 187255668 /nfs/dbraw/zinc/25/56/68/187255668.db2.gz HUJZZJJEIUVNDJ-NSHDSACASA-N 0 0 235.327 3.184 10 30 BGEERN C/C(=C\C(=O)N(C)O)c1ccc2ccccc2c1 ZINC000027653916 188110481 /nfs/dbraw/zinc/11/04/81/188110481.db2.gz FUOZIQVWFBVCDY-PKNBQFBNSA-N 0 0 241.290 3.091 10 30 BGEERN C/C(=C\c1ccc2ccccc2c1)C(=O)N(C)O ZINC000027656736 344284179 /nfs/dbraw/zinc/28/41/79/344284179.db2.gz RFWYMZZGCRBEEN-PKNBQFBNSA-N 0 0 241.290 3.091 10 30 BGEERN CC(=O)N(O)c1ccc(C2CCCCC2)cc1 ZINC000027717878 188110533 /nfs/dbraw/zinc/11/05/33/188110533.db2.gz QDZCAEYIGSMUGC-UHFFFAOYSA-N 0 0 233.311 3.476 10 30 BGEERN O[C@@H]1C#CCCCCC#C/C1=C\c1ccccc1 ZINC000027860374 183186905 /nfs/dbraw/zinc/18/69/05/183186905.db2.gz HFNWLGVBLBBQAL-FYPAKXHLSA-N 0 0 236.314 3.012 10 30 BGEERN O[C@H]1C#CCCCCC#C/C1=C\c1ccccc1 ZINC000027860382 183230775 /nfs/dbraw/zinc/23/07/75/183230775.db2.gz HFNWLGVBLBBQAL-ZQHZRZASSA-N 0 0 236.314 3.012 10 30 BGEERN O=C(NO)c1ccc2cc3ccccc3cc2c1 ZINC000028092696 182280900 /nfs/dbraw/zinc/28/09/00/182280900.db2.gz YGGCUZPPJKJWPE-UHFFFAOYSA-N 0 0 237.258 3.112 10 30 in-vivo BGEERN CC[C@H](C(=O)N(C)O)c1ccc(CC(C)C)cc1 ZINC000028092998 171222757 /nfs/dbraw/zinc/22/27/57/171222757.db2.gz MDKGKIDXVPSWOO-AWEZNQCLSA-N 0 0 249.354 3.226 10 30 BGEERN O=C(NO)c1ccc2ccc3ccccc3c2c1 ZINC000028105728 182280415 /nfs/dbraw/zinc/28/04/15/182280415.db2.gz NDIZNAOCRKZKMN-UHFFFAOYSA-N 0 0 237.258 3.112 10 30 in-vivo BGEERN O=C(NO)c1ccc2c(ccc3ccccc32)c1 ZINC000028110230 182280454 /nfs/dbraw/zinc/28/04/54/182280454.db2.gz ADTGPCGDULHFEP-UHFFFAOYSA-N 0 0 237.258 3.112 10 30 in-vivo BGEERN C=C(CC(=O)N(C)O)c1ccc2ccccc2c1 ZINC000028113286 187372243 /nfs/dbraw/zinc/37/22/43/187372243.db2.gz OQRFRXNQJYRVBT-UHFFFAOYSA-N 0 0 241.290 3.091 10 30 BGEERN CC1(C)OC(c2ccc(Cl)cc2)=CC1=O ZINC000028219851 187755378 /nfs/dbraw/zinc/75/53/78/187755378.db2.gz MKMDTXXWHSHEOI-UHFFFAOYSA-N 0 0 222.671 3.059 10 30 BGEERN CCCSC(=NC)Nc1ccccc1 ZINC000028344055 169335085 /nfs/dbraw/zinc/33/50/85/169335085.db2.gz CAKFJRUMJWPDSK-UHFFFAOYSA-N 0 0 208.330 3.037 10 30 BGEERN N#Cc1cscc1-c1ccc(F)cc1 ZINC000028368282 181167618 /nfs/dbraw/zinc/16/76/18/181167618.db2.gz HHDDZZASXSQMLW-UHFFFAOYSA-N 0 0 203.241 3.426 10 30 BGEERN Cc1nc(C#Cc2ccc(C)cc2)cs1 ZINC000028370114 188358128 /nfs/dbraw/zinc/35/81/28/188358128.db2.gz AIMMPGMZHVMWCT-UHFFFAOYSA-N 0 0 213.305 3.160 10 30 in-vivo BGEERN CC(=O)/C=C/c1cc(C(C)(C)C)ccc1O ZINC000028525622 188180036 /nfs/dbraw/zinc/18/00/36/188180036.db2.gz PDQNTKJQMPKLPO-AATRIKPKSA-N 0 0 218.296 3.292 10 30 BGEERN C=CCSc1ncnc2ccc(F)cc21 ZINC000028713816 166428691 /nfs/dbraw/zinc/42/86/91/166428691.db2.gz VXYYEIZRLBAMBI-UHFFFAOYSA-N 0 0 220.272 3.047 10 30 BGEERN CCc1cccc(/C(=N/O)c2ccccc2)c1O ZINC000028761191 384641193 /nfs/dbraw/zinc/64/11/93/384641193.db2.gz TUPLFFZMDOCJBI-JQIJEIRASA-N 0 0 241.290 3.181 10 30 BGEERN Cc1cccc(C#Cc2cccc(Cl)c2)n1 ZINC000028882808 188358383 /nfs/dbraw/zinc/35/83/83/188358383.db2.gz PHMIEAGFDRJBOP-UHFFFAOYSA-N 0 0 227.694 3.443 10 30 BGEERN Cc1cccc(C#Cc2ccc(Cl)cc2)n1 ZINC000028882815 187208327 /nfs/dbraw/zinc/20/83/27/187208327.db2.gz CCJBYKADMOCSTC-UHFFFAOYSA-N 0 0 227.694 3.443 10 30 BGEERN CC(=O)/C=C\c1ccc(Br)cc1 ZINC000031426686 188358271 /nfs/dbraw/zinc/35/82/71/188358271.db2.gz ZQNVTVOTCKZKHJ-IHWYPQMZSA-N 0 0 225.085 3.051 10 30 BGEERN SCc1csc(-c2ccccc2)n1 ZINC000031890190 183315945 /nfs/dbraw/zinc/31/59/45/183315945.db2.gz MDZLXFOOOGDOOF-UHFFFAOYSA-N 0 0 207.323 3.240 10 30 BGEERN CCCC(=O)/C=C\S/C=C\C(=O)CCC ZINC000031910142 187256481 /nfs/dbraw/zinc/25/64/81/187256481.db2.gz CDTBVBQRVUJCFF-XOHWUJONSA-N 0 0 226.341 3.485 10 30 BGEERN CCCC(=O)/C=C/S/C=C\C(=O)CCC ZINC000031910145 187256787 /nfs/dbraw/zinc/25/67/87/187256787.db2.gz CDTBVBQRVUJCFF-FKJILZIQSA-N 0 0 226.341 3.485 10 30 BGEERN Cc1ccc(Cl)cc1N[C@H](C)CC#N ZINC000032012102 178664641 /nfs/dbraw/zinc/66/46/41/178664641.db2.gz XPBRROJZOQCZGJ-SECBINFHSA-N 0 0 208.692 3.363 10 30 BGEERN Cc1cc(Cl)ccc1N[C@@H](C)CC#N ZINC000032012103 178069497 /nfs/dbraw/zinc/06/94/97/178069497.db2.gz PDKSJGPISQTLBO-VIFPVBQESA-N 0 0 208.692 3.363 10 30 BGEERN Cc1cc(Cl)ccc1N[C@H](C)CC#N ZINC000032012104 178068745 /nfs/dbraw/zinc/06/87/45/178068745.db2.gz PDKSJGPISQTLBO-SECBINFHSA-N 0 0 208.692 3.363 10 30 BGEERN Cc1ccc(N[C@@H](C)CC#N)cc1Cl ZINC000032012105 352735080 /nfs/dbraw/zinc/73/50/80/352735080.db2.gz ZZZUBTDHYXZNDD-VIFPVBQESA-N 0 0 208.692 3.363 10 30 BGEERN Cc1ccc(N[C@H](C)CC#N)cc1Cl ZINC000032012106 178775400 /nfs/dbraw/zinc/77/54/00/178775400.db2.gz ZZZUBTDHYXZNDD-SECBINFHSA-N 0 0 208.692 3.363 10 30 BGEERN Cc1c(Cl)cccc1NC[C@H](C)C#N ZINC000032012107 352734786 /nfs/dbraw/zinc/73/47/86/352734786.db2.gz QMKRDAOJMCCGCT-MRVPVSSYSA-N 0 0 208.692 3.220 10 30 BGEERN Cc1c(Cl)cccc1NC[C@@H](C)C#N ZINC000032012108 177601978 /nfs/dbraw/zinc/60/19/78/177601978.db2.gz QMKRDAOJMCCGCT-QMMMGPOBSA-N 0 0 208.692 3.220 10 30 BGEERN Cc1ccc(Cl)cc1NC[C@H](C)C#N ZINC000032012109 187765677 /nfs/dbraw/zinc/76/56/77/187765677.db2.gz UZEGEKLJMRWYRB-MRVPVSSYSA-N 0 0 208.692 3.220 10 30 BGEERN Cc1ccc(Cl)cc1NC[C@@H](C)C#N ZINC000032012110 352734780 /nfs/dbraw/zinc/73/47/80/352734780.db2.gz UZEGEKLJMRWYRB-QMMMGPOBSA-N 0 0 208.692 3.220 10 30 BGEERN Cc1cc(Cl)ccc1NC[C@H](C)C#N ZINC000032012111 352734791 /nfs/dbraw/zinc/73/47/91/352734791.db2.gz CRWKPHIIRXURPB-MRVPVSSYSA-N 0 0 208.692 3.220 10 30 BGEERN Cc1cc(Cl)ccc1NC[C@@H](C)C#N ZINC000032012112 352734684 /nfs/dbraw/zinc/73/46/84/352734684.db2.gz CRWKPHIIRXURPB-QMMMGPOBSA-N 0 0 208.692 3.220 10 30 BGEERN Cc1ccc(NC[C@H](C)C#N)cc1Cl ZINC000032012113 178761205 /nfs/dbraw/zinc/76/12/05/178761205.db2.gz OJKMIMJCYSSLAP-MRVPVSSYSA-N 0 0 208.692 3.220 10 30 BGEERN Cc1ccc(NC[C@@H](C)C#N)cc1Cl ZINC000032012114 518189316 /nfs/dbraw/zinc/18/93/16/518189316.db2.gz OJKMIMJCYSSLAP-QMMMGPOBSA-N 0 0 208.692 3.220 10 30 BGEERN O=C1C=C(c2c(F)cccc2Cl)CC1 ZINC000032012425 182714428 /nfs/dbraw/zinc/71/44/28/182714428.db2.gz LHLFLADUINUTOK-UHFFFAOYSA-N 0 0 210.635 3.225 10 30 BGEERN C[C@H](C#N)CNc1ccc(F)c(Cl)c1 ZINC000032012724 176554214 /nfs/dbraw/zinc/55/42/14/176554214.db2.gz WJYRTEXRARTMIW-SSDOTTSWSA-N 0 0 212.655 3.051 10 30 BGEERN N#CCCNc1cc(Cl)cc(Cl)c1 ZINC000032013034 352735521 /nfs/dbraw/zinc/73/55/21/352735521.db2.gz RXZKOGABKJQIJM-UHFFFAOYSA-N 0 0 215.083 3.319 10 30 BGEERN N#CCCNc1cccc(Cl)c1Cl ZINC000032013035 343142002 /nfs/dbraw/zinc/14/20/02/343142002.db2.gz PBWKVVVZTLFNIR-UHFFFAOYSA-N 0 0 215.083 3.319 10 30 BGEERN COc1ccc(N[C@@H](C)CC#N)cc1Cl ZINC000032014887 175153644 /nfs/dbraw/zinc/15/36/44/175153644.db2.gz VZGIKCQNQQFAAZ-QMMMGPOBSA-N 0 0 224.691 3.063 10 30 BGEERN COc1ccc(N[C@H](C)CC#N)cc1Cl ZINC000032014888 175154785 /nfs/dbraw/zinc/15/47/85/175154785.db2.gz VZGIKCQNQQFAAZ-MRVPVSSYSA-N 0 0 224.691 3.063 10 30 BGEERN COc1ccc(Cl)cc1N[C@@H](C)CC#N ZINC000032014889 188357699 /nfs/dbraw/zinc/35/76/99/188357699.db2.gz VKOCJGQYEZTGGF-QMMMGPOBSA-N 0 0 224.691 3.063 10 30 BGEERN COc1ccc(Cl)cc1N[C@H](C)CC#N ZINC000032014890 175121893 /nfs/dbraw/zinc/12/18/93/175121893.db2.gz VKOCJGQYEZTGGF-MRVPVSSYSA-N 0 0 224.691 3.063 10 30 BGEERN N#C[C@H](c1cccc(Cl)c1)c1ccccn1 ZINC000032015681 181066568 /nfs/dbraw/zinc/06/65/68/181066568.db2.gz FUHXVPUFJPAPMS-GFCCVEGCSA-N 0 0 228.682 3.390 10 30 BGEERN N#C[C@@H](c1cccc(Cl)c1)c1ccccn1 ZINC000032015682 181057829 /nfs/dbraw/zinc/05/78/29/181057829.db2.gz FUHXVPUFJPAPMS-LBPRGKRZSA-N 0 0 228.682 3.390 10 30 BGEERN N#Cc1cc(C(=O)C2CCCCC2)ccc1F ZINC000032016009 181083138 /nfs/dbraw/zinc/08/31/38/181083138.db2.gz PZDLLORISBNUNV-UHFFFAOYSA-N 0 0 231.270 3.460 10 30 BGEERN C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@@]23CO3)C1(C)C ZINC000032166629 176218244 /nfs/dbraw/zinc/21/82/44/176218244.db2.gz XPGWKKLDFXNBPJ-SAAVVOQKSA-N 0 0 220.356 3.484 10 30 endogenous,in-man BGEERN C=CCOc1cc2ccccc2cc1C(=O)OC ZINC000032209584 353416362 /nfs/dbraw/zinc/41/63/62/353416362.db2.gz PWPCFGRFAATDOD-UHFFFAOYSA-N 0 0 242.274 3.191 10 30 BGEERN c1ccc(CN=Nc2nncc3ccccc32)cc1 ZINC000032210540 188284081 /nfs/dbraw/zinc/28/40/81/188284081.db2.gz SYXAITLZOCJTFH-YBEGLDIGSA-N 0 0 248.289 3.076 10 30 BGEERN Cc1ccc(/C=C\C(=O)c2ccccc2)o1 ZINC000032224718 178357330 /nfs/dbraw/zinc/35/73/30/178357330.db2.gz DLWUHLKXXCVAMJ-KTKRTIGZSA-N 0 0 212.248 3.484 10 30 BGEERN CCCCc1cnc(-c2ccc(C#N)cc2)nc1 ZINC000032233073 353610572 /nfs/dbraw/zinc/61/05/72/353610572.db2.gz LGZVXDCVOZLFAW-UHFFFAOYSA-N 0 0 237.306 3.358 10 30 BGEERN N#Cc1cc(C2=CSCCC2)sc1N ZINC000032253934 181085055 /nfs/dbraw/zinc/08/50/55/181085055.db2.gz BYZVUKRZDSVCJQ-UHFFFAOYSA-N 0 0 222.338 3.070 10 30 BGEERN Cc1ccc(C(=O)/C=C\c2ccccc2)cn1 ZINC000032254160 178369855 /nfs/dbraw/zinc/36/98/55/178369855.db2.gz UVTSQTMREZHBRA-NTMALXAHSA-N 0 0 223.275 3.286 10 30 BGEERN Cc1ccc(C(=O)/C=C/c2ccccc2)cn1 ZINC000032254162 178369510 /nfs/dbraw/zinc/36/95/10/178369510.db2.gz UVTSQTMREZHBRA-CSKARUKUSA-N 0 0 223.275 3.286 10 30 BGEERN C=C(C)c1cc2c(o1)C(=O)c1ccccc1C2=O ZINC000032296719 187208421 /nfs/dbraw/zinc/20/84/21/187208421.db2.gz JIXOWAXGILXNLY-UHFFFAOYSA-N 0 0 238.242 3.088 10 30 biogenic,in-vitro BGEERN CC(C)(C)OC(=O)N[C@@H](CC#N)c1ccccc1 ZINC000032297773 343231624 /nfs/dbraw/zinc/23/16/24/343231624.db2.gz SRJNUIQSUXHIRY-LBPRGKRZSA-N 0 0 246.310 3.166 10 30 BGEERN C=CCn1c(=O)cc(C)c2cc(C)cc(C)c21 ZINC000032530624 187371872 /nfs/dbraw/zinc/37/18/72/187371872.db2.gz XUSMAUKOKOGPPN-UHFFFAOYSA-N 0 0 227.307 3.113 10 30 BGEERN Cc1ccc([C@@H](C)Nc2ncccc2C#N)o1 ZINC000032534472 386940719 /nfs/dbraw/zinc/94/07/19/386940719.db2.gz SAQPVNXEIYWKQB-SNVBAGLBSA-N 0 0 227.267 3.028 10 30 BGEERN Cc1ccc([C@H](C)Nc2ncccc2C#N)o1 ZINC000032534473 178900686 /nfs/dbraw/zinc/90/06/86/178900686.db2.gz SAQPVNXEIYWKQB-JTQLQIEISA-N 0 0 227.267 3.028 10 30 BGEERN N#Cc1cccnc1-c1cccc2cccnc21 ZINC000032598017 181150620 /nfs/dbraw/zinc/15/06/20/181150620.db2.gz ZTROXLNYMUAJBZ-UHFFFAOYSA-N 0 0 231.258 3.168 10 30 BGEERN [N-]=[N+]=Nc1ccc(C(=O)CN2CCCCC2)cc1 ZINC000032689339 385178290 /nfs/dbraw/zinc/17/82/90/385178290.db2.gz XQLKPGNLRIJTDE-UHFFFAOYSA-N 0 0 244.298 3.297 10 30 BGEERN C=CCN(CC=C)C(=O)/C=C\c1ccc(C)cc1 ZINC000033317169 166327073 /nfs/dbraw/zinc/32/70/73/166327073.db2.gz XOMRBFNEYGQQLU-KHPPLWFESA-N 0 0 241.334 3.209 10 30 BGEERN CC/C(C)=N\NC(=S)Nc1ccc(C)cc1 ZINC000033318612 385222528 /nfs/dbraw/zinc/22/25/28/385222528.db2.gz SICXRWJPSGZBAX-UVTDQMKNSA-N 0 0 235.356 3.067 10 30 BGEERN Fc1ccc(/C=N\N=C/c2ccc(F)cc2)cc1 ZINC000033345321 343251298 /nfs/dbraw/zinc/25/12/98/343251298.db2.gz KJTBHQBRLYYAGY-XFQWXJFMSA-N 0 0 244.244 3.418 10 30 BGEERN Fc1ccc(/C=N/N=C\c2ccc(F)cc2)cc1 ZINC000033345322 180962028 /nfs/dbraw/zinc/96/20/28/180962028.db2.gz KJTBHQBRLYYAGY-BUOZRGFLSA-N 0 0 244.244 3.418 10 30 BGEERN COc1ccc(C(=O)/C=C\c2ccc(C)o2)cc1 ZINC000033357034 175052699 /nfs/dbraw/zinc/05/26/99/175052699.db2.gz LVIQTRCKMFAMIW-KTKRTIGZSA-N 0 0 242.274 3.493 10 30 BGEERN CC(C)N(c1ccc(C#N)cc1)C(C)C ZINC000033369631 344329958 /nfs/dbraw/zinc/32/99/58/344329958.db2.gz TWFWUDXARNEXLJ-UHFFFAOYSA-N 0 0 202.301 3.181 10 30 BGEERN Cc1cc2nc(N=[N+]=[N-])n(C)c2cc1C ZINC000033373845 178302040 /nfs/dbraw/zinc/30/20/40/178302040.db2.gz HSTPXDCSBVMOIE-UHFFFAOYSA-N 0 0 201.233 3.132 10 30 BGEERN Nc1ccc(C(=O)/C=C\c2ccc(F)cc2)cc1 ZINC000033402806 181700566 /nfs/dbraw/zinc/70/05/66/181700566.db2.gz CGHSGKVDRBPTMC-KMKOMSMNSA-N 0 0 241.265 3.304 10 30 BGEERN O=[N+]([O-])c1ccccc1N=NCc1cccs1 ZINC000033415370 343253807 /nfs/dbraw/zinc/25/38/07/343253807.db2.gz FARJTYMPQDVECZ-WQLSENKSSA-N 0 0 247.279 3.102 10 30 BGEERN C[C@H](CC#N)C(=O)c1cccc(Cl)c1 ZINC000033426644 344741698 /nfs/dbraw/zinc/74/16/98/344741698.db2.gz JRKIIQWDLDCGFH-MRVPVSSYSA-N 0 0 207.660 3.072 10 30 BGEERN C[C@@H](CC#N)C(=O)c1c(F)cccc1Cl ZINC000033426649 344741269 /nfs/dbraw/zinc/74/12/69/344741269.db2.gz ICEYMJOOFDUNFE-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@H](CC#N)C(=O)c1c(F)cccc1Cl ZINC000033426650 176596237 /nfs/dbraw/zinc/59/62/37/176596237.db2.gz ICEYMJOOFDUNFE-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@H](C#N)CC(=O)c1ccccc1Cl ZINC000033426701 344741650 /nfs/dbraw/zinc/74/16/50/344741650.db2.gz UXCUUSRXHFLCTD-QMMMGPOBSA-N 0 0 207.660 3.072 10 30 BGEERN C[C@@H](C#N)CC(=O)c1ccccc1Cl ZINC000033426702 344741638 /nfs/dbraw/zinc/74/16/38/344741638.db2.gz UXCUUSRXHFLCTD-MRVPVSSYSA-N 0 0 207.660 3.072 10 30 BGEERN C[C@H](C#N)CC(=O)c1cccc(Cl)c1 ZINC000033426704 344741482 /nfs/dbraw/zinc/74/14/82/344741482.db2.gz XJFDDBGFUOYZRJ-QMMMGPOBSA-N 0 0 207.660 3.072 10 30 BGEERN C[C@@H](C#N)CC(=O)c1cccc(Cl)c1 ZINC000033426706 175595772 /nfs/dbraw/zinc/59/57/72/175595772.db2.gz XJFDDBGFUOYZRJ-MRVPVSSYSA-N 0 0 207.660 3.072 10 30 BGEERN C[C@H](C#N)CC(=O)c1c(F)cccc1Cl ZINC000033426719 344741641 /nfs/dbraw/zinc/74/16/41/344741641.db2.gz AXBSNIXPAYFXAL-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@@H](C#N)CC(=O)c1c(F)cccc1Cl ZINC000033426721 175595449 /nfs/dbraw/zinc/59/54/49/175595449.db2.gz AXBSNIXPAYFXAL-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN CC(C)(C)c1ccc(C(=O)CCC#N)cc1 ZINC000033426763 188182157 /nfs/dbraw/zinc/18/21/57/188182157.db2.gz VHAZMUZHDHXWJT-UHFFFAOYSA-N 0 0 215.296 3.471 10 30 BGEERN N#CCCC(=O)c1c(Cl)cccc1Cl ZINC000033426767 344741373 /nfs/dbraw/zinc/74/13/73/344741373.db2.gz APHDZCCVTZFFPS-UHFFFAOYSA-N 0 0 228.078 3.480 10 30 BGEERN N#CCCC(=O)c1ccc(Cl)cc1Cl ZINC000033426769 344741533 /nfs/dbraw/zinc/74/15/33/344741533.db2.gz YLQODFWHYWTLOR-UHFFFAOYSA-N 0 0 228.078 3.480 10 30 BGEERN CCc1cccc(CC)c1NCCC#N ZINC000033432992 187320887 /nfs/dbraw/zinc/32/08/87/187320887.db2.gz CUYHZKVPWFGRRU-UHFFFAOYSA-N 0 0 202.301 3.137 10 30 BGEERN N#CCCNc1c(Cl)cccc1Cl ZINC000033433366 344743633 /nfs/dbraw/zinc/74/36/33/344743633.db2.gz UJHAOSFWKQYPSY-UHFFFAOYSA-N 0 0 215.083 3.319 10 30 BGEERN Cc1ccc(NCCC#N)c(Br)c1 ZINC000033434584 344745136 /nfs/dbraw/zinc/74/51/36/344745136.db2.gz HXOLNNFBJJKEPT-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN Cc1cc(Br)ccc1NCCC#N ZINC000033434585 344745452 /nfs/dbraw/zinc/74/54/52/344745452.db2.gz OMJSPBSSOGIOJB-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN Cc1cc(NCCC#N)ccc1Br ZINC000033434586 344745189 /nfs/dbraw/zinc/74/51/89/344745189.db2.gz CNRMQFRFOAOYTO-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN N#Cc1c(N)occ1-c1ccc(Cl)cc1 ZINC000033464731 181071996 /nfs/dbraw/zinc/07/19/96/181071996.db2.gz QGWPKJHIENSFBM-UHFFFAOYSA-N 0 0 218.643 3.054 10 30 BGEERN O=C1C=C(c2cccc(Br)c2)CC1 ZINC000033465899 344758523 /nfs/dbraw/zinc/75/85/23/344758523.db2.gz YVWVXDNYUQMCDE-UHFFFAOYSA-N 0 0 237.096 3.195 10 30 BGEERN O=C1C=C(c2ccc(Br)cc2)CC1 ZINC000033465900 344758285 /nfs/dbraw/zinc/75/82/85/344758285.db2.gz MJAYUWGRKMXZEV-UHFFFAOYSA-N 0 0 237.096 3.195 10 30 BGEERN C[C@@H](CC#N)Nc1ccc(Br)cc1 ZINC000033466552 343141979 /nfs/dbraw/zinc/14/19/79/343141979.db2.gz CSTZWYOPIPZCBR-QMMMGPOBSA-N 0 0 239.116 3.163 10 30 BGEERN C[C@H](CC#N)Nc1ccc(Br)cc1 ZINC000033466553 344758348 /nfs/dbraw/zinc/75/83/48/344758348.db2.gz CSTZWYOPIPZCBR-MRVPVSSYSA-N 0 0 239.116 3.163 10 30 BGEERN C[C@@H](CC#N)Nc1ccccc1Br ZINC000033466554 175639017 /nfs/dbraw/zinc/63/90/17/175639017.db2.gz CAMVUFCERXKSOO-QMMMGPOBSA-N 0 0 239.116 3.163 10 30 BGEERN C[C@H](CC#N)Nc1ccccc1Br ZINC000033466555 344758417 /nfs/dbraw/zinc/75/84/17/344758417.db2.gz CAMVUFCERXKSOO-MRVPVSSYSA-N 0 0 239.116 3.163 10 30 BGEERN C[C@@H](CC#N)Nc1cccc(Br)c1 ZINC000033466556 344758577 /nfs/dbraw/zinc/75/85/77/344758577.db2.gz WZUVKSFAEKWWLJ-QMMMGPOBSA-N 0 0 239.116 3.163 10 30 BGEERN C[C@H](CC#N)Nc1cccc(Br)c1 ZINC000033466557 344758424 /nfs/dbraw/zinc/75/84/24/344758424.db2.gz WZUVKSFAEKWWLJ-MRVPVSSYSA-N 0 0 239.116 3.163 10 30 BGEERN C[C@H](C#N)CNc1ccc(Br)cc1 ZINC000033466558 344758531 /nfs/dbraw/zinc/75/85/31/344758531.db2.gz MNUYNAGFFPZHTE-MRVPVSSYSA-N 0 0 239.116 3.021 10 30 BGEERN C[C@@H](C#N)CNc1ccc(Br)cc1 ZINC000033466559 344758626 /nfs/dbraw/zinc/75/86/26/344758626.db2.gz MNUYNAGFFPZHTE-QMMMGPOBSA-N 0 0 239.116 3.021 10 30 BGEERN C[C@H](C#N)CNc1ccccc1Br ZINC000033466560 176553776 /nfs/dbraw/zinc/55/37/76/176553776.db2.gz CYXSJMPKRQFSRP-MRVPVSSYSA-N 0 0 239.116 3.021 10 30 BGEERN C[C@@H](C#N)CNc1ccccc1Br ZINC000033466561 344758548 /nfs/dbraw/zinc/75/85/48/344758548.db2.gz CYXSJMPKRQFSRP-QMMMGPOBSA-N 0 0 239.116 3.021 10 30 BGEERN C[C@H](C#N)CNc1cccc(Br)c1 ZINC000033466562 344758278 /nfs/dbraw/zinc/75/82/78/344758278.db2.gz UEIPWTUUGLXJTN-MRVPVSSYSA-N 0 0 239.116 3.021 10 30 BGEERN C[C@@H](C#N)CNc1cccc(Br)c1 ZINC000033466563 343254837 /nfs/dbraw/zinc/25/48/37/343254837.db2.gz UEIPWTUUGLXJTN-QMMMGPOBSA-N 0 0 239.116 3.021 10 30 BGEERN COc1ccc(-c2csc(N)c2C#N)cc1C ZINC000033501095 175038089 /nfs/dbraw/zinc/03/80/89/175038089.db2.gz XIAIEBLRMRQXNR-UHFFFAOYSA-N 0 0 244.319 3.186 10 30 BGEERN N#Cc1cc(Cl)c(Cl)c(C#N)c1Cl ZINC000033506007 181085506 /nfs/dbraw/zinc/08/55/06/181085506.db2.gz GGTVBOHNZPIICP-UHFFFAOYSA-N 0 0 231.469 3.390 10 30 in-vitro BGEERN CC(C)Oc1ccc(CC#N)cc1Cl ZINC000033506254 167291930 /nfs/dbraw/zinc/29/19/30/167291930.db2.gz QKEINBRESMAQCQ-UHFFFAOYSA-N 0 0 209.676 3.193 10 30 BGEERN O=CC12CCC(c3ccccc31)c1ccccc12 ZINC000033506314 385240119 /nfs/dbraw/zinc/24/01/19/385240119.db2.gz BPZMYSHIRKBEKU-UHFFFAOYSA-N 0 0 234.298 3.411 10 30 BGEERN C=CCCCCCCCCCC[C@H](O)CO ZINC000033609400 187321449 /nfs/dbraw/zinc/32/14/49/187321449.db2.gz KLRIGFIZXKJATE-AWEZNQCLSA-N 0 0 228.376 3.427 10 30 BGEERN C=CCCCCCCCCCC[C@@H](O)CO ZINC000033609402 188182985 /nfs/dbraw/zinc/18/29/85/188182985.db2.gz KLRIGFIZXKJATE-CQSZACIVSA-N 0 0 228.376 3.427 10 30 BGEERN C=CCOc1ccc(C(=O)OCC)c(C)c1CC ZINC000033637460 345806237 /nfs/dbraw/zinc/80/62/37/345806237.db2.gz OVKIFUXQGMFRQE-UHFFFAOYSA-N 0 0 248.322 3.299 10 30 BGEERN C=CCOc1c(CC)cc(C#N)cc1CC ZINC000033640543 345806212 /nfs/dbraw/zinc/80/62/12/345806212.db2.gz XAFAJUYBMKJLRL-UHFFFAOYSA-N 0 0 215.296 3.248 10 30 BGEERN CCCc1cc(C#N)cc(CCC)c1O ZINC000033640546 350457123 /nfs/dbraw/zinc/45/71/23/350457123.db2.gz SOBHWMAFVGTUHM-UHFFFAOYSA-N 0 0 203.285 3.169 10 30 BGEERN C#CCOc1ccc(C(C)=O)c2ccccc12 ZINC000033641184 345806948 /nfs/dbraw/zinc/80/69/48/345806948.db2.gz ZECLPPAJZLIGOH-UHFFFAOYSA-N 0 0 224.259 3.054 10 30 BGEERN Cc1ccc(-c2c(C)c(C)nc(N)c2C#N)cc1 ZINC000033642625 178316707 /nfs/dbraw/zinc/31/67/07/178316707.db2.gz WFVAWMGGOUFXSB-UHFFFAOYSA-N 0 0 237.306 3.128 10 30 BGEERN C=C1C[C@]2(O)O[C@]3(CC2=C(C)C)[C@@H](C)CC[C@@H]13 ZINC000033805081 290775902 /nfs/dbraw/zinc/77/59/02/290775902.db2.gz DEBDFZGNZTYPMF-VIRABCJISA-N 0 0 234.339 3.177 10 30 biogenic,in-man BGEERN C=C(C)[C@@H]1CC[C@@]2(C)CC[C@H](O)[C@@]2(C(C)=O)C1 ZINC000033830473 560088891 /nfs/dbraw/zinc/08/88/91/560088891.db2.gz YALFFHSIVPCNLF-QPSCCSFWSA-N 0 0 236.355 3.099 10 30 biogenic,in-vitro BGEERN C=C1C(=O)O[C@@H]2[C@H]3C(C)=CC[C@H]3C(=C)CC[C@@H]12 ZINC000033831984 187371881 /nfs/dbraw/zinc/37/18/81/187371881.db2.gz HOKNRQOXIXGZDY-XUXIUFHCSA-N 0 0 230.307 3.017 10 30 biogenic,in-vitro BGEERN Cc1coc2c1C(=O)C1=C(C)[C@H]3C[C@H]3[C@]1(C)C2 ZINC000033832282 290778960 /nfs/dbraw/zinc/77/89/60/290778960.db2.gz JWUZQAFWZLAXJS-FCHSOHFDSA-N 0 0 228.291 3.299 10 30 biogenic,in-vitro BGEERN C=C1[C@@H]2C[C@@H]2[C@]2(C)Cc3occ(C)c3[C@H](O)[C@H]12 ZINC000033832283 518669381 /nfs/dbraw/zinc/66/93/81/518669381.db2.gz XRDJYSVGPBJZSG-PJDGIUQASA-N 0 0 230.307 3.006 10 30 BGEERN C=C1[C@@H]2C[C@@H]2[C@]2(C)Cc3occ(C)c3[C@H](O)[C@@H]12 ZINC000033832284 518669103 /nfs/dbraw/zinc/66/91/03/518669103.db2.gz XRDJYSVGPBJZSG-REALQLAVSA-N 0 0 230.307 3.006 10 30 BGEERN O=C(C=C(Cl)Cl)c1ccccc1 ZINC000033835668 344958083 /nfs/dbraw/zinc/95/80/83/344958083.db2.gz AUIUGRRTBWGQAV-UHFFFAOYSA-N 0 0 201.052 3.188 10 30 BGEERN Cc1cccc(/N=C/c2ccncc2)c1C ZINC000033868842 385268929 /nfs/dbraw/zinc/26/89/29/385268929.db2.gz YNAYSWSHVIXHHX-MHWRWJLKSA-N 0 0 210.280 3.449 10 30 BGEERN COc1ccc(/N=C/c2ccncc2)c(C)c1 ZINC000033868848 175049530 /nfs/dbraw/zinc/04/95/30/175049530.db2.gz WHRFPSQTRHSMEO-MHWRWJLKSA-N 0 0 226.279 3.149 10 30 BGEERN CC(=O)c1cccc(N=Cc2ccncc2)c1 ZINC000033868849 385269932 /nfs/dbraw/zinc/26/99/32/385269932.db2.gz UZEOLCGRQMNBCA-YBEGLDIGSA-N 0 0 224.263 3.035 10 30 BGEERN COc1cc(/C=C/C(=O)C(C)(C)C)ccc1O ZINC000033956762 343263305 /nfs/dbraw/zinc/26/33/05/343263305.db2.gz HQCPXGCKNBVMPN-SOFGYWHQSA-N 0 0 234.295 3.029 10 30 in-vitro BGEERN CSc1ccc(Br)cc1C#N ZINC000034017393 346179951 /nfs/dbraw/zinc/17/99/51/346179951.db2.gz FFLMNCXMIQWPEO-UHFFFAOYSA-N 0 0 228.114 3.043 10 30 BGEERN CN(C)c1ccc(C2(C#N)CCCC2)cc1 ZINC000034061976 343142169 /nfs/dbraw/zinc/14/21/69/343142169.db2.gz OHLNDKKGQPVYKU-UHFFFAOYSA-N 0 0 214.312 3.088 10 30 BGEERN C=CC[C@@H]1COC(C)(C)O[C@@H]1c1cccnc1 ZINC000034062830 345813419 /nfs/dbraw/zinc/81/34/19/345813419.db2.gz QTTLDKCCFAGVIV-CHWSQXEVSA-N 0 0 233.311 3.098 10 30 BGEERN N#Cc1ccc2oc3ccc(C#N)cc3c2c1 ZINC000034077069 345816568 /nfs/dbraw/zinc/81/65/68/345816568.db2.gz LHRXOUZBYQFVMV-UHFFFAOYSA-N 0 0 218.215 3.329 10 30 BGEERN C[C@@H](C=O)c1ccc(C(F)(F)F)cc1 ZINC000034077606 343264281 /nfs/dbraw/zinc/26/42/81/343264281.db2.gz DSSWFPLIMLGSAD-ZETCQYMHSA-N 0 0 202.175 3.008 10 30 BGEERN C[C@H](C=O)c1ccc(C(F)(F)F)cc1 ZINC000034077607 343264261 /nfs/dbraw/zinc/26/42/61/343264261.db2.gz DSSWFPLIMLGSAD-SSDOTTSWSA-N 0 0 202.175 3.008 10 30 BGEERN C=C[C@@H](c1ccco1)N(O)Cc1ccccc1 ZINC000034081246 188060935 /nfs/dbraw/zinc/06/09/35/188060935.db2.gz ZSWBNZDUEVYKBY-ZDUSSCGKSA-N 0 0 229.279 3.398 10 30 BGEERN C=C[C@H](c1ccco1)N(O)Cc1ccccc1 ZINC000034081248 188060334 /nfs/dbraw/zinc/06/03/34/188060334.db2.gz ZSWBNZDUEVYKBY-CYBMUJFWSA-N 0 0 229.279 3.398 10 30 BGEERN N#Cc1cnn(-c2ccc(Cl)cc2)c1Cl ZINC000034085274 346190944 /nfs/dbraw/zinc/19/09/44/346190944.db2.gz QLPSTWYHZMFJOJ-UHFFFAOYSA-N 0 0 238.077 3.051 10 30 BGEERN N#Cc1cnn(-c2cccc(Cl)c2)c1Cl ZINC000034085276 181164946 /nfs/dbraw/zinc/16/49/46/181164946.db2.gz BEGYGQBZNZLVJZ-UHFFFAOYSA-N 0 0 238.077 3.051 10 30 BGEERN N#Cc1cnn(-c2ccccc2Cl)c1Cl ZINC000034085278 181164711 /nfs/dbraw/zinc/16/47/11/181164711.db2.gz WIAJCPADUPGRNC-UHFFFAOYSA-N 0 0 238.077 3.051 10 30 BGEERN CCN=Nc1nc2ccc(Cl)cc2s1 ZINC000034090276 343264418 /nfs/dbraw/zinc/26/44/18/343264418.db2.gz VEQRGMKJTIFRJQ-BIIKFXOESA-N 0 0 225.704 3.367 10 30 BGEERN C=C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000034091244 387117425 /nfs/dbraw/zinc/11/74/25/387117425.db2.gz IDBJDLSTIJLZJB-VIFPVBQESA-N 0 0 203.068 3.213 10 30 BGEERN C=C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000034091245 387117776 /nfs/dbraw/zinc/11/77/76/387117776.db2.gz IDBJDLSTIJLZJB-SECBINFHSA-N 0 0 203.068 3.213 10 30 BGEERN N#Cc1c[nH]cc1-c1ccc(Cl)cc1 ZINC000034110690 346198584 /nfs/dbraw/zinc/19/85/84/346198584.db2.gz YIKLSDFSKZIPSD-UHFFFAOYSA-N 0 0 202.644 3.207 10 30 BGEERN C=C1CCc2c1c(OC)ccc2OCC ZINC000034116338 350463739 /nfs/dbraw/zinc/46/37/39/350463739.db2.gz XMZSGITWKGFEMR-UHFFFAOYSA-N 0 0 204.269 3.053 10 30 BGEERN C=CCC1(C(=O)OCC)[C@@H](C)CC[C@@H]1C ZINC000034116567 345817165 /nfs/dbraw/zinc/81/71/65/345817165.db2.gz CLTYDBFKRYMBRO-QWRGUYRKSA-N 0 0 210.317 3.178 10 30 BGEERN C=CCC1(C(=O)OCC)[C@H](C)CC[C@H]1C ZINC000034116568 345816780 /nfs/dbraw/zinc/81/67/80/345816780.db2.gz CLTYDBFKRYMBRO-GHMZBOCLSA-N 0 0 210.317 3.178 10 30 BGEERN Cc1oc2ccc(C#N)cc2c1Br ZINC000034120125 180533614 /nfs/dbraw/zinc/53/36/14/180533614.db2.gz MTTOIRRWSWJENY-UHFFFAOYSA-N 0 0 236.068 3.375 10 30 BGEERN N#C[C@@H](c1ccccc1)[C@H](O)c1ccccc1 ZINC000034146372 188111047 /nfs/dbraw/zinc/11/10/47/188111047.db2.gz XROGXLIAWZIIKL-LSDHHAIUSA-N 0 0 223.275 3.027 10 30 BGEERN C#C/C=C/CC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000034147538 350463304 /nfs/dbraw/zinc/46/33/04/350463304.db2.gz WUYUOZJXPJAPAM-VOTSOKGWSA-N 0 0 249.354 3.213 10 30 BGEERN CC(=O)Cc1ccccc1C#Cc1ccccc1 ZINC000034185673 345818906 /nfs/dbraw/zinc/81/89/06/345818906.db2.gz HDRDFOQHOJGYRX-UHFFFAOYSA-N 0 0 234.298 3.218 10 30 BGEERN N#CCCc1ccc(Cl)c(Cl)c1 ZINC000034216820 188466872 /nfs/dbraw/zinc/46/68/72/188466872.db2.gz FACZYGZBHZCQOE-UHFFFAOYSA-N 0 0 200.068 3.450 10 30 BGEERN N#Cc1c(F)cccc1Sc1ccc(N)cc1 ZINC000034218558 346225857 /nfs/dbraw/zinc/22/58/57/346225857.db2.gz GAZRUNKYFQZPBV-UHFFFAOYSA-N 0 0 244.294 3.431 10 30 BGEERN N#Cc1cc(F)c(F)c(Cl)c1Cl ZINC000034225020 181087285 /nfs/dbraw/zinc/08/72/85/181087285.db2.gz MGAAXINNFOKAEH-UHFFFAOYSA-N 0 0 207.994 3.143 10 30 BGEERN C#C[C@H](CCCCC)O[C@@H]1CCCCO1 ZINC000034245316 345820417 /nfs/dbraw/zinc/82/04/17/345820417.db2.gz IKSVRFLFLHXCFK-CHWSQXEVSA-N 0 0 210.317 3.112 10 30 BGEERN C#C[C@@H](CCCCC)O[C@@H]1CCCCO1 ZINC000034245317 345820215 /nfs/dbraw/zinc/82/02/15/345820215.db2.gz IKSVRFLFLHXCFK-QWHCGFSZSA-N 0 0 210.317 3.112 10 30 BGEERN C#C[C@H](CCCCC)O[C@H]1CCCCO1 ZINC000034245319 345820414 /nfs/dbraw/zinc/82/04/14/345820414.db2.gz IKSVRFLFLHXCFK-OLZOCXBDSA-N 0 0 210.317 3.112 10 30 BGEERN C#C[C@@H](CCCCC)O[C@H]1CCCCO1 ZINC000034245321 345820247 /nfs/dbraw/zinc/82/02/47/345820247.db2.gz IKSVRFLFLHXCFK-STQMWFEESA-N 0 0 210.317 3.112 10 30 BGEERN N#Cc1ccc2c(c1)C(=O)CC1(CCCCC1)O2 ZINC000034266665 345820287 /nfs/dbraw/zinc/82/02/87/345820287.db2.gz IDYYLOFPEGVXGY-UHFFFAOYSA-N 0 0 241.290 3.226 10 30 BGEERN N#C[C@@H](c1ccc(F)c(F)c1)c1ccccn1 ZINC000034275691 181056907 /nfs/dbraw/zinc/05/69/07/181056907.db2.gz CDBUUHVGOLVXIL-JTQLQIEISA-N 0 0 230.217 3.015 10 30 BGEERN N#C[C@H](c1ccc(F)c(F)c1)c1ccccn1 ZINC000034275692 181066597 /nfs/dbraw/zinc/06/65/97/181066597.db2.gz CDBUUHVGOLVXIL-SNVBAGLBSA-N 0 0 230.217 3.015 10 30 BGEERN CCCCC[C@@](O)(CC#N)c1ccc(OC)cc1 ZINC000034276631 345820205 /nfs/dbraw/zinc/82/02/05/345820205.db2.gz GRHFUGOBBYDGRY-OAHLLOKOSA-N 0 0 247.338 3.377 10 30 BGEERN CCCCC[C@](O)(CC#N)c1ccc(OC)cc1 ZINC000034276632 345820239 /nfs/dbraw/zinc/82/02/39/345820239.db2.gz GRHFUGOBBYDGRY-HNNXBMFYSA-N 0 0 247.338 3.377 10 30 BGEERN C[C@@H](C=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000034279349 346242139 /nfs/dbraw/zinc/24/21/39/346242139.db2.gz RILBGFGDWYRXRS-LBPRGKRZSA-N 0 0 238.286 3.220 10 30 BGEERN C[C@H](C=O)c1cccc(C(=O)c2ccccc2)c1 ZINC000034279350 351750624 /nfs/dbraw/zinc/75/06/24/351750624.db2.gz RILBGFGDWYRXRS-GFCCVEGCSA-N 0 0 238.286 3.220 10 30 BGEERN C=CCc1cc2c(c(C(C)(C)C)c1O)CCO2 ZINC000034304835 345821037 /nfs/dbraw/zinc/82/10/37/345821037.db2.gz BTVKFTSBUUAZGK-UHFFFAOYSA-N 0 0 232.323 3.353 10 30 BGEERN O=CCCc1cccc(OCc2ccccc2)c1 ZINC000034304907 385276157 /nfs/dbraw/zinc/27/61/57/385276157.db2.gz IPHLHNBJXAFUIE-UHFFFAOYSA-N 0 0 240.302 3.397 10 30 BGEERN N#Cc1ccc2c(c1)[C@H](O)CC1(CCCCC1)O2 ZINC000034307525 345820828 /nfs/dbraw/zinc/82/08/28/345820828.db2.gz RVNVZHZHMGZMRH-CYBMUJFWSA-N 0 0 243.306 3.077 10 30 BGEERN N#Cc1ccc2c(c1)[C@@H](O)CC1(CCCCC1)O2 ZINC000034307526 345820973 /nfs/dbraw/zinc/82/09/73/345820973.db2.gz RVNVZHZHMGZMRH-ZDUSSCGKSA-N 0 0 243.306 3.077 10 30 BGEERN Cc1cccc2c1oc1c(CC#N)cccc1c2=O ZINC000034309565 345820722 /nfs/dbraw/zinc/82/07/22/345820722.db2.gz BTOZMESRUVJION-UHFFFAOYSA-N 0 0 249.269 3.321 10 30 BGEERN C/C(=N\c1ccccc1C#N)c1ccccn1 ZINC000034319909 345820757 /nfs/dbraw/zinc/82/07/57/345820757.db2.gz SHADNJRBIZJWRE-GZTJUZNOSA-N 0 0 221.263 3.094 10 30 BGEERN COc1ccc([C@@H](C=O)c2ccccc2)cc1 ZINC000034349381 343268325 /nfs/dbraw/zinc/26/83/25/343268325.db2.gz YAJVMUOSLUIDBD-HNNXBMFYSA-N 0 0 226.275 3.026 10 30 BGEERN COc1ccc([C@H](C=O)c2ccccc2)cc1 ZINC000034349382 190985796 /nfs/dbraw/zinc/98/57/96/190985796.db2.gz YAJVMUOSLUIDBD-OAHLLOKOSA-N 0 0 226.275 3.026 10 30 BGEERN CC(C)c1ccc2c(c1)[C@H]1O[C@H]1C(C)(C)O2 ZINC000034354910 345822152 /nfs/dbraw/zinc/82/21/52/345822152.db2.gz NPMPEOMHWZHEKK-CHWSQXEVSA-N 0 0 218.296 3.421 10 30 BGEERN CC(C)c1ccc2c(c1)[C@@H]1O[C@@H]1C(C)(C)O2 ZINC000034354912 345822454 /nfs/dbraw/zinc/82/24/54/345822454.db2.gz NPMPEOMHWZHEKK-STQMWFEESA-N 0 0 218.296 3.421 10 30 BGEERN N#Cc1ccc(-c2ccc(Cl)cc2)nc1 ZINC000034374372 181095492 /nfs/dbraw/zinc/09/54/92/181095492.db2.gz VBUMPNJCLNIULT-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN CC1=CC(=O)c2[nH]c3ccc(Cl)cc3c2C1=O ZINC000034375535 168092692 /nfs/dbraw/zinc/09/26/92/168092692.db2.gz XWICIWOCQCSHPU-UHFFFAOYSA-N 0 0 245.665 3.147 10 30 BGEERN CC1=CC(=O)c2c3cc(Cl)ccc3[nH]c2C1=O ZINC000034375552 168092762 /nfs/dbraw/zinc/09/27/62/168092762.db2.gz SWQOPGCACUSRFR-UHFFFAOYSA-N 0 0 245.665 3.147 10 30 BGEERN CC(C)(C)OC(=O)/N=C/c1ccc(F)cc1 ZINC000034409169 345826880 /nfs/dbraw/zinc/82/68/80/345826880.db2.gz SOKLAYCBNCMCBG-RIYZIHGNSA-N 0 0 223.247 3.180 10 30 BGEERN C=CCC[C@H](O)c1ccccc1Br ZINC000034409505 346267560 /nfs/dbraw/zinc/26/75/60/346267560.db2.gz LCLPEYIHRZOONA-NSHDSACASA-N 0 0 241.128 3.449 10 30 BGEERN C=CCC[C@@H](O)c1ccccc1Br ZINC000034409506 346267463 /nfs/dbraw/zinc/26/74/63/346267463.db2.gz LCLPEYIHRZOONA-LLVKDONJSA-N 0 0 241.128 3.449 10 30 BGEERN C[C@]1(C=O)[C@H](c2ccccc2)C1(Cl)Cl ZINC000034410420 345826769 /nfs/dbraw/zinc/82/67/69/345826769.db2.gz PBAXJCDPXCKZDZ-UWVGGRQHSA-N 0 0 229.106 3.163 10 30 BGEERN C[C@@]1(C=O)[C@H](c2ccccc2)C1(Cl)Cl ZINC000034410421 345827147 /nfs/dbraw/zinc/82/71/47/345827147.db2.gz PBAXJCDPXCKZDZ-VHSXEESVSA-N 0 0 229.106 3.163 10 30 BGEERN C[C@]1(C=O)[C@@H](c2ccccc2)C1(Cl)Cl ZINC000034410422 345827067 /nfs/dbraw/zinc/82/70/67/345827067.db2.gz PBAXJCDPXCKZDZ-ZJUUUORDSA-N 0 0 229.106 3.163 10 30 BGEERN C[C@@]1(C=O)[C@@H](c2ccccc2)C1(Cl)Cl ZINC000034410423 345827019 /nfs/dbraw/zinc/82/70/19/345827019.db2.gz PBAXJCDPXCKZDZ-NXEZZACHSA-N 0 0 229.106 3.163 10 30 BGEERN Cc1ccc(C#CC2(O)CCCCC2)cc1 ZINC000034410569 346266692 /nfs/dbraw/zinc/26/66/92/346266692.db2.gz IRPIVBVLSYWGSF-UHFFFAOYSA-N 0 0 214.308 3.042 10 30 BGEERN CO[C@@H](CC#N)c1ccc2ccccc2c1 ZINC000034412755 345828093 /nfs/dbraw/zinc/82/80/93/345828093.db2.gz OQEQWDHRRWEMQP-AWEZNQCLSA-N 0 0 211.264 3.441 10 30 BGEERN CO[C@H](CC#N)c1ccc2ccccc2c1 ZINC000034412756 345827556 /nfs/dbraw/zinc/82/75/56/345827556.db2.gz OQEQWDHRRWEMQP-CQSZACIVSA-N 0 0 211.264 3.441 10 30 BGEERN COC(=O)c1ccc(/C=N/c2ccccc2)cc1 ZINC000034428830 385281269 /nfs/dbraw/zinc/28/12/69/385281269.db2.gz LUQFLQBIMGTTCL-LFIBNONCSA-N 0 0 239.274 3.224 10 30 BGEERN N#CCCCCCOCCc1ccccc1 ZINC000034431555 345832813 /nfs/dbraw/zinc/83/28/13/345832813.db2.gz USQMALUWCFVELQ-UHFFFAOYSA-N 0 0 217.312 3.330 10 30 BGEERN COc1cccc(C2(C#N)CCCCC2)c1 ZINC000034438878 175248117 /nfs/dbraw/zinc/24/81/17/175248117.db2.gz DBKIMDCMXVAXPU-UHFFFAOYSA-N 0 0 215.296 3.421 10 30 BGEERN C=C(C)C(=O)Oc1c(Cl)cccc1Cl ZINC000034440706 346284186 /nfs/dbraw/zinc/28/41/86/346284186.db2.gz NMWCGWHWFOGVDE-UHFFFAOYSA-N 0 0 231.078 3.475 10 30 BGEERN CCc1ccc(C(=O)C#Cc2ccccc2)cc1 ZINC000034444961 350467044 /nfs/dbraw/zinc/46/70/44/350467044.db2.gz URMSXHVINBWJPQ-UHFFFAOYSA-N 0 0 234.298 3.483 10 30 BGEERN N#C[C@H]1c2ccccc2CCN1c1ccccc1 ZINC000034444963 132336469 /nfs/dbraw/zinc/33/64/69/132336469.db2.gz JFDUBCIPPATLNR-INIZCTEOSA-N 0 0 234.302 3.314 10 30 BGEERN N#C[C@@H]1c2ccccc2CCN1c1ccccc1 ZINC000034444964 132336503 /nfs/dbraw/zinc/33/65/03/132336503.db2.gz JFDUBCIPPATLNR-MRXNPFEDSA-N 0 0 234.302 3.314 10 30 BGEERN CC(C)[C@@H]1C=Cc2ccccc2[C@H]1C=O ZINC000034450844 384665450 /nfs/dbraw/zinc/66/54/50/384665450.db2.gz WPEAJZSLAUOVFX-JSGCOSHPSA-N 0 0 200.281 3.268 10 30 BGEERN Cc1cc(C(C)(C)C)ccc1CCC=O ZINC000034451339 343271166 /nfs/dbraw/zinc/27/11/66/343271166.db2.gz AYDMRKVNCWQQOE-UHFFFAOYSA-N 0 0 204.313 3.424 10 30 BGEERN N#Cc1ccc2[nH]c3ccc(C#N)cc3c2c1 ZINC000034452798 346288735 /nfs/dbraw/zinc/28/87/35/346288735.db2.gz TZXYZCGWHFCFDX-UHFFFAOYSA-N 0 0 217.231 3.064 10 30 BGEERN CC(C)(C=O)c1ccc(C(F)(F)F)cc1 ZINC000034454607 632812872 /nfs/dbraw/zinc/81/28/72/632812872.db2.gz LDNRERGPKFITFU-UHFFFAOYSA-N 0 0 216.202 3.182 10 30 BGEERN Cc1ccc(O)c(/N=C/c2ccccc2)c1 ZINC000034455560 345834208 /nfs/dbraw/zinc/83/42/08/345834208.db2.gz CLQPFEYCMPYBLK-XNTDXEJSSA-N 0 0 211.264 3.451 10 30 BGEERN CC1(C)OC(/C=C/c2cccs2)=CC1=O ZINC000034463735 187496776 /nfs/dbraw/zinc/49/67/76/187496776.db2.gz MUPSMRXCIXPXRK-AATRIKPKSA-N 0 0 220.293 3.023 10 30 BGEERN N#Cc1cccc(OCc2ccccc2)c1C#N ZINC000034483220 345835117 /nfs/dbraw/zinc/83/51/17/345835117.db2.gz DMCSCRADMZTRBC-UHFFFAOYSA-N 0 0 234.258 3.009 10 30 BGEERN C=CCOc1cc2nc(OC)cc(C)c2cc1C ZINC000034483818 345835256 /nfs/dbraw/zinc/83/52/56/345835256.db2.gz NHYLPRHUSJYNRD-UHFFFAOYSA-N 0 0 243.306 3.425 10 30 BGEERN CC(C)(C)c1ccc(OC(C)(C)C=O)cc1 ZINC000034496555 350470348 /nfs/dbraw/zinc/47/03/48/350470348.db2.gz GQQIWDPXISCLTM-UHFFFAOYSA-N 0 0 220.312 3.340 10 30 BGEERN C=C(C)CC[C@H]1O[C@@H](O)c2ccccc21 ZINC000034502376 187886551 /nfs/dbraw/zinc/88/65/51/187886551.db2.gz YPDWGFPIDZDRTA-CHWSQXEVSA-N 0 0 204.269 3.105 10 30 BGEERN C=C(C)CC[C@H]1O[C@H](O)c2ccccc21 ZINC000034502382 188416718 /nfs/dbraw/zinc/41/67/18/188416718.db2.gz YPDWGFPIDZDRTA-OLZOCXBDSA-N 0 0 204.269 3.105 10 30 BGEERN C=C(C)CC[C@@H]1O[C@H](O)c2ccccc21 ZINC000034502384 187720665 /nfs/dbraw/zinc/72/06/65/187720665.db2.gz YPDWGFPIDZDRTA-STQMWFEESA-N 0 0 204.269 3.105 10 30 BGEERN N#C[C@@H](F)Sc1nc2ccccc2s1 ZINC000034505089 181055608 /nfs/dbraw/zinc/05/56/08/181055608.db2.gz HCSRHRKRXYYTQE-QMMMGPOBSA-N 0 0 224.285 3.208 10 30 BGEERN N#C[C@H](F)Sc1nc2ccccc2s1 ZINC000034505092 181065304 /nfs/dbraw/zinc/06/53/04/181065304.db2.gz HCSRHRKRXYYTQE-MRVPVSSYSA-N 0 0 224.285 3.208 10 30 BGEERN N#C[C@H](NCc1ccccc1)c1cccc(F)c1 ZINC000034507252 181065561 /nfs/dbraw/zinc/06/55/61/181065561.db2.gz IAOVCPFQUKLNDK-HNNXBMFYSA-N 0 0 240.281 3.180 10 30 BGEERN N#C[C@@H](NCc1ccccc1)c1cccc(F)c1 ZINC000034507253 181057543 /nfs/dbraw/zinc/05/75/43/181057543.db2.gz IAOVCPFQUKLNDK-OAHLLOKOSA-N 0 0 240.281 3.180 10 30 BGEERN Cc1cccc(COc2ccc(CC=O)cc2)c1 ZINC000034507263 345829918 /nfs/dbraw/zinc/82/99/18/345829918.db2.gz QOVJJOGXJAVXQK-UHFFFAOYSA-N 0 0 240.302 3.315 10 30 BGEERN C=CC[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000034511394 187886132 /nfs/dbraw/zinc/88/61/32/187886132.db2.gz DCBMOGBWMXETKH-CQSZACIVSA-N 0 0 245.322 3.364 10 30 BGEERN C=CC[C@H]1CCCN1C(=O)OCc1ccccc1 ZINC000034511395 188271140 /nfs/dbraw/zinc/27/11/40/188271140.db2.gz DCBMOGBWMXETKH-AWEZNQCLSA-N 0 0 245.322 3.364 10 30 BGEERN N#C[C@@H](c1ccccc1)[C@@H]1CCCC(=O)C1 ZINC000034519159 187257824 /nfs/dbraw/zinc/25/78/24/187257824.db2.gz FFCQAIRMWUEXIR-OCCSQVGLSA-N 0 0 213.280 3.053 10 30 BGEERN N#C[C@H](c1ccccc1)[C@H]1CCCC(=O)C1 ZINC000034519160 187593522 /nfs/dbraw/zinc/59/35/22/187593522.db2.gz FFCQAIRMWUEXIR-GXTWGEPZSA-N 0 0 213.280 3.053 10 30 BGEERN N#C[C@@H](c1ccccc1)[C@H]1CCCC(=O)C1 ZINC000034519161 345830316 /nfs/dbraw/zinc/83/03/16/345830316.db2.gz FFCQAIRMWUEXIR-JSGCOSHPSA-N 0 0 213.280 3.053 10 30 BGEERN CCOP(=O)(C#CC(C)(C)C)OCC ZINC000034520959 488198376 /nfs/dbraw/zinc/19/83/76/488198376.db2.gz LGOBEDHUTVPYIU-UHFFFAOYSA-N 0 0 218.233 3.260 10 30 BGEERN CCCC#CC[C@H](O)[C@H](C)OCc1ccccc1 ZINC000034522594 356702484 /nfs/dbraw/zinc/70/24/84/356702484.db2.gz MCJLSUYPFRUFDV-HOCLYGCPSA-N 0 0 246.350 3.146 10 30 BGEERN CC[C@@]1(CCC#N)CCCn2cccc21 ZINC000034534958 171211035 /nfs/dbraw/zinc/21/10/35/171211035.db2.gz HVYGIEVREFVLEF-CYBMUJFWSA-N 0 0 202.301 3.233 10 30 BGEERN N#Cc1c(Cl)nsc1-c1cccs1 ZINC000034542616 181073523 /nfs/dbraw/zinc/07/35/23/181073523.db2.gz XQNCHKURLNFPKI-UHFFFAOYSA-N 0 0 226.713 3.397 10 30 BGEERN N#Cc1c2ccccc2nnc1-c1ccccc1 ZINC000034542734 181073069 /nfs/dbraw/zinc/07/30/69/181073069.db2.gz DRJTYCBLEXSORL-UHFFFAOYSA-N 0 0 231.258 3.168 10 30 BGEERN C/C=C/C(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000034544588 518508572 /nfs/dbraw/zinc/50/85/72/518508572.db2.gz WGVLGTTYPVBBRL-NSCUHMNNSA-N 0 0 236.139 3.141 10 30 BGEERN Cc1cccc(C#CCCc2ccccc2)n1 ZINC000034546475 187286681 /nfs/dbraw/zinc/28/66/81/187286681.db2.gz YWQJYKCSHSTIRB-UHFFFAOYSA-N 0 0 221.303 3.374 10 30 in-vivo BGEERN CCCNc1ccc(C#N)c(C(F)(F)F)c1 ZINC000034546602 187766309 /nfs/dbraw/zinc/76/63/09/187766309.db2.gz UBZLJHZRVUQKNA-UHFFFAOYSA-N 0 0 228.217 3.399 10 30 BGEERN C=CCCCc1ccc(OC)c(OC)c1 ZINC000034552487 350471283 /nfs/dbraw/zinc/47/12/83/350471283.db2.gz NGRJWXATUJITML-UHFFFAOYSA-N 0 0 206.285 3.213 10 30 BGEERN N#Cc1ccc([C@H]2O[C@H]2c2ccc(C#N)cc2)cc1 ZINC000034559925 181129722 /nfs/dbraw/zinc/12/97/22/181129722.db2.gz YEMJHBWHZALWPH-IYBDPMFKSA-N 0 0 246.269 3.243 10 30 BGEERN N#Cc1ccc([C@@H]2O[C@H]2c2ccc(C#N)cc2)cc1 ZINC000034559926 181130674 /nfs/dbraw/zinc/13/06/74/181130674.db2.gz YEMJHBWHZALWPH-HOTGVXAUSA-N 0 0 246.269 3.243 10 30 BGEERN N#Cc1ccc([C@H]2O[C@@H]2c2ccc(C#N)cc2)cc1 ZINC000034559927 346934147 /nfs/dbraw/zinc/93/41/47/346934147.db2.gz YEMJHBWHZALWPH-HZPDHXFCSA-N 0 0 246.269 3.243 10 30 BGEERN N#Cc1ccc([C@H](C#N)Nc2ccccc2)cc1 ZINC000034566901 181129985 /nfs/dbraw/zinc/12/99/85/181129985.db2.gz PFHMCLUHHXTEQK-HNNXBMFYSA-N 0 0 233.274 3.235 10 30 BGEERN N#Cc1ccc([C@@H](C#N)Nc2ccccc2)cc1 ZINC000034566903 181129857 /nfs/dbraw/zinc/12/98/57/181129857.db2.gz PFHMCLUHHXTEQK-OAHLLOKOSA-N 0 0 233.274 3.235 10 30 BGEERN C[C@@H](C#N)Oc1ccccc1-c1ccccc1O ZINC000034567181 345832240 /nfs/dbraw/zinc/83/22/40/345832240.db2.gz DDWDSRONUWDKDK-NSHDSACASA-N 0 0 239.274 3.350 10 30 BGEERN C[C@H](C#N)Oc1ccccc1-c1ccccc1O ZINC000034567183 345832065 /nfs/dbraw/zinc/83/20/65/345832065.db2.gz DDWDSRONUWDKDK-LLVKDONJSA-N 0 0 239.274 3.350 10 30 BGEERN CCCN(CCC)c1ccc([N+](=O)[O-])c(C#N)c1 ZINC000034567784 346950111 /nfs/dbraw/zinc/95/01/11/346950111.db2.gz VTRNTRSWCZGSON-UHFFFAOYSA-N 0 0 247.298 3.093 10 30 BGEERN N#Cc1c(Cl)nsc1-c1ccsc1 ZINC000034570006 181073260 /nfs/dbraw/zinc/07/32/60/181073260.db2.gz ZBUCYAXTYARFGG-UHFFFAOYSA-N 0 0 226.713 3.397 10 30 BGEERN C#Cc1ccc(OCc2ccccc2)c(OC)c1 ZINC000034570646 356702080 /nfs/dbraw/zinc/70/20/80/356702080.db2.gz PLUHQGRVJMSIDW-UHFFFAOYSA-N 0 0 238.286 3.256 10 30 BGEERN COc1ccc2c(c1)[C@H](CCC#N)CC2 ZINC000034585921 345834161 /nfs/dbraw/zinc/83/41/61/345834161.db2.gz HVUQYBNJMFICKV-SNVBAGLBSA-N 0 0 201.269 3.029 10 30 BGEERN COc1ccc2c(c1)[C@@H](CCC#N)CC2 ZINC000034585922 345834259 /nfs/dbraw/zinc/83/42/59/345834259.db2.gz HVUQYBNJMFICKV-JTQLQIEISA-N 0 0 201.269 3.029 10 30 BGEERN CCCCC#CP(=O)(OCC)OCC ZINC000034590912 345834767 /nfs/dbraw/zinc/83/47/67/345834767.db2.gz PXQGDVAZROVQDL-UHFFFAOYSA-N 0 0 218.233 3.404 10 30 BGEERN Cc1cc2cccc3c2c(c1O)C(=O)C=C3 ZINC000034591380 168132537 /nfs/dbraw/zinc/13/25/37/168132537.db2.gz DCPHXBGHQYFFEZ-UHFFFAOYSA-N 0 0 210.232 3.145 10 30 BGEERN Cc1cc2ccc(O)c3c2c(c1)C=CC3=O ZINC000034591382 178292973 /nfs/dbraw/zinc/29/29/73/178292973.db2.gz OXLVALYKSLBBCF-UHFFFAOYSA-N 0 0 210.232 3.063 10 30 BGEERN CN1c2ccccc2C(C#N)c2ccccc21 ZINC000034593548 132336727 /nfs/dbraw/zinc/33/67/27/132336727.db2.gz MOXPVQSGOILOTJ-UHFFFAOYSA-N 0 0 220.275 3.423 10 30 BGEERN C[C@H](C#N)Nc1ccc(Cl)cc1Cl ZINC000034597494 176555282 /nfs/dbraw/zinc/55/52/82/176555282.db2.gz PMNBXGVOTLSNJL-ZCFIWIBFSA-N 0 0 215.083 3.317 10 30 BGEERN C[C@H]1CC(=O)C=C(Nc2ccc(F)cc2)C1 ZINC000034597610 188012058 /nfs/dbraw/zinc/01/20/58/188012058.db2.gz ZLVSTDCPHRUEOG-SECBINFHSA-N 0 0 219.259 3.121 10 30 BGEERN C[C@@H]1CC(=O)C=C(Nc2ccc(F)cc2)C1 ZINC000034597611 187321651 /nfs/dbraw/zinc/32/16/51/187321651.db2.gz ZLVSTDCPHRUEOG-VIFPVBQESA-N 0 0 219.259 3.121 10 30 BGEERN Cc1ccccc1/C=N\C(=O)OC(C)(C)C ZINC000034604705 179243938 /nfs/dbraw/zinc/24/39/38/179243938.db2.gz WNCIPIOGTZEGJI-ZROIWOOFSA-N 0 0 219.284 3.349 10 30 BGEERN CCCN(c1ccc(C#N)c(C#N)c1)[C@H](C)CC ZINC000034605111 345837173 /nfs/dbraw/zinc/83/71/73/345837173.db2.gz WAMUSQUIDVDDQR-GFCCVEGCSA-N 0 0 241.338 3.445 10 30 BGEERN N#Cc1ccc(-c2ccc3c(n2)CCCC3)cc1 ZINC000034614137 181095401 /nfs/dbraw/zinc/09/54/01/181095401.db2.gz WPVDYMFVILSALY-UHFFFAOYSA-N 0 0 234.302 3.499 10 30 BGEERN CC(C)C[C@@](C)(C#N)c1ccccc1C#N ZINC000034619792 345838415 /nfs/dbraw/zinc/83/84/15/345838415.db2.gz XNHBDIBMRYBKNO-AWEZNQCLSA-N 0 0 212.296 3.386 10 30 BGEERN CC(C)C[C@](C)(C#N)c1ccccc1C#N ZINC000034619794 345838609 /nfs/dbraw/zinc/83/86/09/345838609.db2.gz XNHBDIBMRYBKNO-CQSZACIVSA-N 0 0 212.296 3.386 10 30 BGEERN CCCOc1ccc2c(c1)[C@H]1O[C@H]1C(C)(C)O2 ZINC000034624171 345836388 /nfs/dbraw/zinc/83/63/88/345836388.db2.gz RTIZJZZWGMWEKB-CHWSQXEVSA-N 0 0 234.295 3.086 10 30 BGEERN CCCOc1ccc2c(c1)[C@@H]1O[C@@H]1C(C)(C)O2 ZINC000034624173 345836379 /nfs/dbraw/zinc/83/63/79/345836379.db2.gz RTIZJZZWGMWEKB-STQMWFEESA-N 0 0 234.295 3.086 10 30 BGEERN O=Cc1c(C#Cc2ccccc2)[nH]c2ccccc12 ZINC000034624734 345836451 /nfs/dbraw/zinc/83/64/51/345836451.db2.gz MKWGRCHKGYEIPP-UHFFFAOYSA-N 0 0 245.281 3.380 10 30 BGEERN CCC[C@]12Cc3cc(O)ccc3C1=CC(=O)CC2 ZINC000034633784 384665405 /nfs/dbraw/zinc/66/54/05/384665405.db2.gz RPPGVDYXUYGNDX-INIZCTEOSA-N 0 0 242.318 3.481 10 30 BGEERN CCC[C@@]12Cc3cc(O)ccc3C1=CC(=O)CC2 ZINC000034633785 345837168 /nfs/dbraw/zinc/83/71/68/345837168.db2.gz RPPGVDYXUYGNDX-MRXNPFEDSA-N 0 0 242.318 3.481 10 30 BGEERN N#Cc1ccc(N2CCCC2)c2ccccc12 ZINC000034638932 181115164 /nfs/dbraw/zinc/11/51/64/181115164.db2.gz JFYXSLMZYFZVGC-UHFFFAOYSA-N 0 0 222.291 3.312 10 30 BGEERN CC[C@@H](C)SCCOc1ccc(C#N)cc1 ZINC000034651323 170766639 /nfs/dbraw/zinc/76/66/39/170766639.db2.gz MSTCITPFZAVHEH-LLVKDONJSA-N 0 0 235.352 3.469 10 30 BGEERN CC[C@H](C)SCCOc1ccc(C#N)cc1 ZINC000034651324 171357074 /nfs/dbraw/zinc/35/70/74/171357074.db2.gz MSTCITPFZAVHEH-NSHDSACASA-N 0 0 235.352 3.469 10 30 BGEERN C=CCOc1ccc(C(C)=O)c(O)c1CCC ZINC000034741783 398343648 /nfs/dbraw/zinc/34/36/48/398343648.db2.gz ZLOXTZYOPBYXGH-UHFFFAOYSA-N 0 0 234.295 3.112 10 30 BGEERN N#CCc1ccccc1-c1ccc(O)cc1 ZINC000034763492 398343498 /nfs/dbraw/zinc/34/34/98/398343498.db2.gz HLASMINYFXOOGI-UHFFFAOYSA-N 0 0 209.248 3.125 10 30 BGEERN N#C[C@H](Nc1ccccc1)c1ccccc1O ZINC000034781589 181066704 /nfs/dbraw/zinc/06/67/04/181066704.db2.gz HGOFMEJBHQXMBO-ZDUSSCGKSA-N 0 0 224.263 3.069 10 30 BGEERN N#C[C@@H](Nc1ccccc1)c1ccccc1O ZINC000034781591 181057333 /nfs/dbraw/zinc/05/73/33/181057333.db2.gz HGOFMEJBHQXMBO-CYBMUJFWSA-N 0 0 224.263 3.069 10 30 BGEERN COc1c(Cl)cc(Cl)cc1CC#N ZINC000034792394 343278216 /nfs/dbraw/zinc/27/82/16/343278216.db2.gz MWKHYBMHQXRKEI-UHFFFAOYSA-N 0 0 216.067 3.068 10 30 BGEERN N#CC1(c2c(F)cccc2Cl)CCOCC1 ZINC000034940466 181030805 /nfs/dbraw/zinc/03/08/05/181030805.db2.gz BVCKNILGVMJYKI-UHFFFAOYSA-N 0 0 239.677 3.051 10 30 BGEERN C=CCN(CC=C)c1cccc(Cl)c1CO ZINC000034956756 166337332 /nfs/dbraw/zinc/33/73/32/166337332.db2.gz VTWXWSLPEYDYDG-UHFFFAOYSA-N 0 0 237.730 3.011 10 30 BGEERN C[C@H](S)c1cccc(Br)c1 ZINC000034957577 177026413 /nfs/dbraw/zinc/02/64/13/177026413.db2.gz IPIISTLVMBSZPO-LURJTMIESA-N 0 0 217.131 3.440 10 30 BGEERN C[C@@H](S)c1cccc(Br)c1 ZINC000034957578 176007015 /nfs/dbraw/zinc/00/70/15/176007015.db2.gz IPIISTLVMBSZPO-ZCFIWIBFSA-N 0 0 217.131 3.440 10 30 BGEERN N#Cc1cccc(COCCc2ccccc2)c1 ZINC000034958260 188285167 /nfs/dbraw/zinc/28/51/67/188285167.db2.gz ZXKVEAILLWFOLA-UHFFFAOYSA-N 0 0 237.302 3.318 10 30 BGEERN N#Cc1ccc(COCCc2ccccc2)cc1 ZINC000034958261 181111018 /nfs/dbraw/zinc/11/10/18/181111018.db2.gz ASDRSZNFEUYLTO-UHFFFAOYSA-N 0 0 237.302 3.318 10 30 BGEERN N#Cc1ccccc1COCCc1ccccc1 ZINC000034958264 181147134 /nfs/dbraw/zinc/14/71/34/181147134.db2.gz FHIFPHXKHZQILS-UHFFFAOYSA-N 0 0 237.302 3.318 10 30 BGEERN N#Cc1cccnc1OC/C=C/c1ccccc1 ZINC000034958428 181154364 /nfs/dbraw/zinc/15/43/64/181154364.db2.gz MAYKVYDZCBXOCN-VMPITWQZSA-N 0 0 236.274 3.045 10 30 BGEERN N#Cc1ccnc(OC/C=C/c2ccccc2)c1 ZINC000034958430 181158445 /nfs/dbraw/zinc/15/84/45/181158445.db2.gz IIGIEYHTVXZBHA-QPJJXVBHSA-N 0 0 236.274 3.045 10 30 BGEERN Cc1ccc(C(C)(C)C)c(OC[C@@H]2CO2)c1 ZINC000034958872 178447591 /nfs/dbraw/zinc/44/75/91/178447591.db2.gz CGHKYRDHXURMRY-NSHDSACASA-N 0 0 220.312 3.070 10 30 BGEERN CCCc1c(C)nc(N)c(C#N)c1-c1ccco1 ZINC000034965138 169560331 /nfs/dbraw/zinc/56/03/31/169560331.db2.gz DCJLKXJEOJARAZ-UHFFFAOYSA-N 0 0 241.294 3.056 10 30 BGEERN N#CC1(c2ccc3c(c2)OCCO3)CCCCC1 ZINC000034973927 181031902 /nfs/dbraw/zinc/03/19/02/181031902.db2.gz LVHVVBWHWHZQBP-UHFFFAOYSA-N 0 0 243.306 3.183 10 30 BGEERN N#C[C@@H](C(=O)C1CCCCC1)c1ccccc1 ZINC000034975525 181054159 /nfs/dbraw/zinc/05/41/59/181054159.db2.gz FJJRPRIQDIAKHU-CQSZACIVSA-N 0 0 227.307 3.443 10 30 BGEERN N#C[C@H](C(=O)C1CCCCC1)c1ccccc1 ZINC000034975527 181062546 /nfs/dbraw/zinc/06/25/46/181062546.db2.gz FJJRPRIQDIAKHU-AWEZNQCLSA-N 0 0 227.307 3.443 10 30 BGEERN Cc1ccccc1[C@@H](C#N)C(=O)CC(C)C ZINC000034975566 179315668 /nfs/dbraw/zinc/31/56/68/179315668.db2.gz QFRYSRMUYZLYEP-CYBMUJFWSA-N 0 0 215.296 3.217 10 30 BGEERN Cc1ccccc1[C@H](C#N)C(=O)CC(C)C ZINC000034975568 179333193 /nfs/dbraw/zinc/33/31/93/179333193.db2.gz QFRYSRMUYZLYEP-ZDUSSCGKSA-N 0 0 215.296 3.217 10 30 BGEERN CCCC(=O)[C@@H](C#N)c1ccc(Cl)cc1 ZINC000034975626 343142517 /nfs/dbraw/zinc/14/25/17/343142517.db2.gz RWHAIRKCUSKBLC-NSHDSACASA-N 0 0 221.687 3.316 10 30 BGEERN CCCC(=O)[C@H](C#N)c1ccc(Cl)cc1 ZINC000034975628 343142585 /nfs/dbraw/zinc/14/25/85/343142585.db2.gz RWHAIRKCUSKBLC-LLVKDONJSA-N 0 0 221.687 3.316 10 30 BGEERN CC(=O)[C@H](C#N)c1ccc(Cl)cc1Cl ZINC000034975670 351370392 /nfs/dbraw/zinc/37/03/92/351370392.db2.gz WUGKLBPNRZUFNG-VIFPVBQESA-N 0 0 228.078 3.190 10 30 BGEERN CCC(=O)[C@@H](C#N)c1ccc(C(C)C)cc1 ZINC000034975718 168251659 /nfs/dbraw/zinc/25/16/59/168251659.db2.gz WBHVBHSDDBJYDZ-ZDUSSCGKSA-N 0 0 215.296 3.396 10 30 BGEERN CCC(=O)[C@H](C#N)c1ccc(C(C)C)cc1 ZINC000034975719 168252815 /nfs/dbraw/zinc/25/28/15/168252815.db2.gz WBHVBHSDDBJYDZ-CYBMUJFWSA-N 0 0 215.296 3.396 10 30 BGEERN C[C@@H](C#N)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000034975763 351370556 /nfs/dbraw/zinc/37/05/56/351370556.db2.gz DTGULSWNIMTPJO-LURJTMIESA-N 0 0 228.078 3.336 10 30 BGEERN C[C@H](C#N)C(=O)c1cc(Cl)cc(Cl)c1 ZINC000034975765 351370633 /nfs/dbraw/zinc/37/06/33/351370633.db2.gz DTGULSWNIMTPJO-ZCFIWIBFSA-N 0 0 228.078 3.336 10 30 BGEERN Cc1c(C)n(-c2ccc(C)cc2C)c(N)c1C#N ZINC000034976256 178344902 /nfs/dbraw/zinc/34/49/02/178344902.db2.gz KLZJWCQCTUIHLE-UHFFFAOYSA-N 0 0 239.322 3.165 10 30 BGEERN COC1(C#N)CCC(OCc2ccccc2)CC1 ZINC000035034613 345847032 /nfs/dbraw/zinc/84/70/32/345847032.db2.gz KEBFYTORGUOPID-UHFFFAOYSA-N 0 0 245.322 3.055 10 30 BGEERN N#CCc1ccc(NCCc2ccccc2)cc1 ZINC000035037783 181048743 /nfs/dbraw/zinc/04/87/43/181048743.db2.gz NQKPIRNNDTYVBR-UHFFFAOYSA-N 0 0 236.318 3.407 10 30 BGEERN C=CCOc1cc2ccccc2cc1O ZINC000035051292 351976674 /nfs/dbraw/zinc/97/66/74/351976674.db2.gz KURBQMKXJNIVRU-UHFFFAOYSA-N 0 0 200.237 3.110 10 30 BGEERN CCCOc1ccc(/C=C/C(C)=O)cc1OC ZINC000035066319 169316052 /nfs/dbraw/zinc/31/60/52/169316052.db2.gz XCXDRUHALNDCNH-AATRIKPKSA-N 0 0 234.295 3.086 10 30 BGEERN C=CC[C@H]1O[C@@H](OCC)Cc2ccccc21 ZINC000035071129 188271320 /nfs/dbraw/zinc/27/13/20/188271320.db2.gz ZCZXJIDAIZPTST-ZIAGYGMSSA-N 0 0 218.296 3.239 10 30 BGEERN COc1ccc(Cc2ccccc2)c(CC#N)c1 ZINC000035075363 345849217 /nfs/dbraw/zinc/84/92/17/345849217.db2.gz CSPKJMKLAYYKCK-UHFFFAOYSA-N 0 0 237.302 3.352 10 30 BGEERN N#Cc1cccnc1Nc1cc(Cl)ccc1F ZINC000035083110 181153722 /nfs/dbraw/zinc/15/37/22/181153722.db2.gz VRLBUFQLVHCNKF-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN N#CCCCNc1cc(Cl)ccc1F ZINC000035083593 188466699 /nfs/dbraw/zinc/46/66/99/188466699.db2.gz FIXZCOJNAPYDFW-UHFFFAOYSA-N 0 0 212.655 3.195 10 30 BGEERN C#CCOc1c(C(C)=O)ccc2ccccc21 ZINC000035099871 188060367 /nfs/dbraw/zinc/06/03/67/188060367.db2.gz DKAYRRGQNBYDNH-UHFFFAOYSA-N 0 0 224.259 3.054 10 30 BGEERN N#Cc1ccc(-n2cccc2)cc1Cl ZINC000035120152 355835013 /nfs/dbraw/zinc/83/50/13/355835013.db2.gz DPGKEJJAELJXTH-UHFFFAOYSA-N 0 0 202.644 3.002 10 30 BGEERN C[C@H](C#N)CSc1cc(F)ccc1F ZINC000035121677 355837706 /nfs/dbraw/zinc/83/77/06/355837706.db2.gz NPAXFNQLVBFQRA-SSDOTTSWSA-N 0 0 213.252 3.217 10 30 BGEERN C[C@@H](C#N)CSc1cc(F)ccc1F ZINC000035121678 355837417 /nfs/dbraw/zinc/83/74/17/355837417.db2.gz NPAXFNQLVBFQRA-ZETCQYMHSA-N 0 0 213.252 3.217 10 30 BGEERN CN(Cc1cccs1)c1ccccc1C#N ZINC000035124440 172894092 /nfs/dbraw/zinc/89/40/92/172894092.db2.gz FCGNEUOWHKONAQ-UHFFFAOYSA-N 0 0 228.320 3.256 10 30 BGEERN C[C@H](Nc1ncccc1C#N)c1cccs1 ZINC000035128019 355836266 /nfs/dbraw/zinc/83/62/66/355836266.db2.gz ZBCHYJIXQBLMBF-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1ncccc1C#N)c1cccs1 ZINC000035128021 355836221 /nfs/dbraw/zinc/83/62/21/355836221.db2.gz ZBCHYJIXQBLMBF-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN C[C@H](Nc1cccc(F)c1C#N)c1ccco1 ZINC000035135117 355842204 /nfs/dbraw/zinc/84/22/04/355842204.db2.gz QDNYUAUWNXFVBV-VIFPVBQESA-N 0 0 230.242 3.463 10 30 BGEERN C[C@@H](Nc1cccc(F)c1C#N)c1ccco1 ZINC000035135118 355842294 /nfs/dbraw/zinc/84/22/94/355842294.db2.gz QDNYUAUWNXFVBV-SECBINFHSA-N 0 0 230.242 3.463 10 30 BGEERN Cc1cc(C)c(C#N)c(N[C@@H](C)c2ccco2)n1 ZINC000035135147 177838433 /nfs/dbraw/zinc/83/84/33/177838433.db2.gz BSSZWRBYANQCMC-NSHDSACASA-N 0 0 241.294 3.336 10 30 BGEERN Cc1cc(C)c(C#N)c(N[C@H](C)c2ccco2)n1 ZINC000035135148 177838213 /nfs/dbraw/zinc/83/82/13/177838213.db2.gz BSSZWRBYANQCMC-LLVKDONJSA-N 0 0 241.294 3.336 10 30 BGEERN C[C@H](NCc1ccccc1C#N)c1cccs1 ZINC000035141807 387554713 /nfs/dbraw/zinc/55/47/13/387554713.db2.gz RWLUHTSJKUTFNM-NSHDSACASA-N 0 0 242.347 3.471 10 30 BGEERN C[C@@H](NCc1ccccc1C#N)c1cccs1 ZINC000035141810 355852101 /nfs/dbraw/zinc/85/21/01/355852101.db2.gz RWLUHTSJKUTFNM-LLVKDONJSA-N 0 0 242.347 3.471 10 30 BGEERN C[C@@H](NCc1ccccc1C#N)c1ccco1 ZINC000035142473 175900672 /nfs/dbraw/zinc/90/06/72/175900672.db2.gz AJFZGRSGEQFXNK-LLVKDONJSA-N 0 0 226.279 3.002 10 30 BGEERN C[C@H](Nc1ccc(C#N)cn1)c1cccs1 ZINC000035149532 176931965 /nfs/dbraw/zinc/93/19/65/176931965.db2.gz RALYPZJUKNSVKG-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cn1)c1cccs1 ZINC000035149533 175929933 /nfs/dbraw/zinc/92/99/33/175929933.db2.gz RALYPZJUKNSVKG-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN N#Cc1ccc(Nc2cc(Cl)ccc2F)nc1 ZINC000035185207 181126352 /nfs/dbraw/zinc/12/63/52/181126352.db2.gz NCPMXOWIZPWQOY-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN C=C(C)COc1ccc(C)cc1C(C)=O ZINC000035205784 188276747 /nfs/dbraw/zinc/27/67/47/188276747.db2.gz QKKFRVCJELZLHT-UHFFFAOYSA-N 0 0 204.269 3.153 10 30 BGEERN C[C@H](Nc1cc(C#N)ccn1)c1cccs1 ZINC000035207709 176931388 /nfs/dbraw/zinc/93/13/88/176931388.db2.gz WBAVAPJEBVPMQF-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1cc(C#N)ccn1)c1cccs1 ZINC000035207710 355890695 /nfs/dbraw/zinc/89/06/95/355890695.db2.gz WBAVAPJEBVPMQF-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN C=C1CCN(c2ccc(C(=O)OCC)cc2)CC1 ZINC000035246582 345848096 /nfs/dbraw/zinc/84/80/96/345848096.db2.gz XCALNJOXOQQGTJ-UHFFFAOYSA-N 0 0 245.322 3.020 10 30 BGEERN C=CCc1cc(C(F)(F)F)ccc1O ZINC000035259791 356704414 /nfs/dbraw/zinc/70/44/14/356704414.db2.gz RWEVLMVKELLSLQ-UHFFFAOYSA-N 0 0 202.175 3.140 10 30 BGEERN Cc1cc(Nc2ccccc2C#N)ccc1N ZINC000035278063 178193126 /nfs/dbraw/zinc/19/31/26/178193126.db2.gz SHBIQKJBWVURDQ-UHFFFAOYSA-N 0 0 223.279 3.193 10 30 BGEERN Cc1cc(Nc2cccc(C#N)c2)ccc1N ZINC000035278065 178191626 /nfs/dbraw/zinc/19/16/26/178191626.db2.gz NAUCPZLLGWLCCO-UHFFFAOYSA-N 0 0 223.279 3.193 10 30 BGEERN Cc1cc(Nc2ccc(C#N)cc2)ccc1N ZINC000035278084 178191925 /nfs/dbraw/zinc/19/19/25/178191925.db2.gz JLSUHXXIESWRBT-UHFFFAOYSA-N 0 0 223.279 3.193 10 30 BGEERN Cc1cc(Oc2cccc(C#N)c2)ccc1N ZINC000035278434 178214210 /nfs/dbraw/zinc/21/42/10/178214210.db2.gz KIPIJMVPCBRFLL-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN Cc1cccc(Oc2ccc(C#N)cc2)c1N ZINC000035283727 179175880 /nfs/dbraw/zinc/17/58/80/179175880.db2.gz LLKDSNSFUYDPFL-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN C[C@@H]1CSC(Nc2cccc3c2CCCC3)=N1 ZINC000035294549 176349302 /nfs/dbraw/zinc/34/93/02/176349302.db2.gz PVXOHXREARDHJG-SNVBAGLBSA-N 0 0 246.379 3.278 10 30 BGEERN C[C@H]1CSC(Nc2cccc3c2CCCC3)=N1 ZINC000035294550 177303136 /nfs/dbraw/zinc/30/31/36/177303136.db2.gz PVXOHXREARDHJG-JTQLQIEISA-N 0 0 246.379 3.278 10 30 BGEERN C[C@@H]1CN=C(Nc2cccc3c2CCCC3)S1 ZINC000035294551 176323267 /nfs/dbraw/zinc/32/32/67/176323267.db2.gz MSOZOFDVSTVHOR-SNVBAGLBSA-N 0 0 246.379 3.278 10 30 BGEERN C[C@H]1CN=C(Nc2cccc3c2CCCC3)S1 ZINC000035294552 177278787 /nfs/dbraw/zinc/27/87/87/177278787.db2.gz MSOZOFDVSTVHOR-JTQLQIEISA-N 0 0 246.379 3.278 10 30 BGEERN C[C@@H]1CSC(Nc2cccc(Cl)c2)=N1 ZINC000035294905 387070033 /nfs/dbraw/zinc/07/00/33/387070033.db2.gz ANYWAQLFKOEDTK-SSDOTTSWSA-N 0 0 226.732 3.052 10 30 BGEERN C[C@H]1CSC(Nc2cccc(Cl)c2)=N1 ZINC000035294906 387070960 /nfs/dbraw/zinc/07/09/60/387070960.db2.gz ANYWAQLFKOEDTK-ZETCQYMHSA-N 0 0 226.732 3.052 10 30 BGEERN C[C@@H]1CSC(Nc2ccccc2Cl)=N1 ZINC000035294940 387072074 /nfs/dbraw/zinc/07/20/74/387072074.db2.gz IZXCCOGGKRMSFI-SSDOTTSWSA-N 0 0 226.732 3.052 10 30 BGEERN C[C@H]1CSC(Nc2ccccc2Cl)=N1 ZINC000035294941 387071073 /nfs/dbraw/zinc/07/10/73/387071073.db2.gz IZXCCOGGKRMSFI-ZETCQYMHSA-N 0 0 226.732 3.052 10 30 BGEERN C#CCCOc1c(C(C)=O)ccc2ccccc21 ZINC000035424784 187208049 /nfs/dbraw/zinc/20/80/49/187208049.db2.gz MNBQSEZTKQZUIW-UHFFFAOYSA-N 0 0 238.286 3.445 10 30 BGEERN C#CCCOc1c2ccccc2ccc1[C@H](C)O ZINC000035628069 187208367 /nfs/dbraw/zinc/20/83/67/187208367.db2.gz RJZJYVYPQYFSEC-LBPRGKRZSA-N 0 0 240.302 3.295 10 30 BGEERN C=C(C)COc1ccc(C)cc1[C@H](C)O ZINC000035630465 187248636 /nfs/dbraw/zinc/24/86/36/187248636.db2.gz LUUPJPNQURXZBE-NSHDSACASA-N 0 0 206.285 3.003 10 30 BGEERN C=C(C)COc1ccc2ccccc2c1CO ZINC000035630883 187207676 /nfs/dbraw/zinc/20/76/76/187207676.db2.gz ZPFFZXCTPMYNHD-UHFFFAOYSA-N 0 0 228.291 3.287 10 30 BGEERN C=CCN(CC=C)c1cccc(F)c1[C@H](C)O ZINC000035631024 166339345 /nfs/dbraw/zinc/33/93/45/166339345.db2.gz QBKBSGATVQGFNJ-NSHDSACASA-N 0 0 235.302 3.057 10 30 BGEERN C=CCN(CC=C)c1cccc(F)c1[C@@H](C)O ZINC000035631025 166339961 /nfs/dbraw/zinc/33/99/61/166339961.db2.gz QBKBSGATVQGFNJ-LLVKDONJSA-N 0 0 235.302 3.057 10 30 BGEERN C=CCN(CC=C)c1ccc(F)cc1[C@H](C)O ZINC000035631028 166337348 /nfs/dbraw/zinc/33/73/48/166337348.db2.gz OVMABTWHJXMERR-NSHDSACASA-N 0 0 235.302 3.057 10 30 BGEERN C=CCN(CC=C)c1ccc(F)cc1[C@@H](C)O ZINC000035631029 166337313 /nfs/dbraw/zinc/33/73/13/166337313.db2.gz OVMABTWHJXMERR-LLVKDONJSA-N 0 0 235.302 3.057 10 30 BGEERN C=CCN(CC=C)c1ccc([C@H](C)O)cc1F ZINC000035631030 166337734 /nfs/dbraw/zinc/33/77/34/166337734.db2.gz GEOILZHDVFYCQT-NSHDSACASA-N 0 0 235.302 3.057 10 30 BGEERN C=CCN(CC=C)c1ccc([C@@H](C)O)cc1F ZINC000035631031 166337659 /nfs/dbraw/zinc/33/76/59/166337659.db2.gz GEOILZHDVFYCQT-LLVKDONJSA-N 0 0 235.302 3.057 10 30 BGEERN C=C(C)CN(CC)c1cccc(F)c1[C@@H](C)O ZINC000035631466 188234073 /nfs/dbraw/zinc/23/40/73/188234073.db2.gz ONFJUMANHCGIAS-LLVKDONJSA-N 0 0 237.318 3.281 10 30 BGEERN C=C(C)CN(CC)c1cccc(F)c1[C@H](C)O ZINC000035631467 188145069 /nfs/dbraw/zinc/14/50/69/188145069.db2.gz ONFJUMANHCGIAS-NSHDSACASA-N 0 0 237.318 3.281 10 30 BGEERN C=C(C)CN(CC)c1ccc(F)cc1[C@@H](C)O ZINC000035631470 187287278 /nfs/dbraw/zinc/28/72/78/187287278.db2.gz GGLQVRAAHHAQKL-LLVKDONJSA-N 0 0 237.318 3.281 10 30 BGEERN C=C(C)CN(CC)c1ccc(F)cc1[C@H](C)O ZINC000035631471 188061205 /nfs/dbraw/zinc/06/12/05/188061205.db2.gz GGLQVRAAHHAQKL-NSHDSACASA-N 0 0 237.318 3.281 10 30 BGEERN C[C@@H](O)c1ccc(Oc2cccc(C#N)c2)cc1 ZINC000035631947 175999243 /nfs/dbraw/zinc/99/92/43/175999243.db2.gz WKLRMSBJABHCKK-LLVKDONJSA-N 0 0 239.274 3.404 10 30 BGEERN C[C@@H](O)c1ccc(Oc2ccc(C#N)cc2)cc1 ZINC000035632309 175999274 /nfs/dbraw/zinc/99/92/74/175999274.db2.gz XBNWGVKJIPDTDS-LLVKDONJSA-N 0 0 239.274 3.404 10 30 BGEERN N#CC1CCC(OCc2ccccc2)CC1 ZINC000035636533 181032575 /nfs/dbraw/zinc/03/25/75/181032575.db2.gz YPSGELVBFTTZTF-UHFFFAOYSA-N 0 0 215.296 3.286 10 30 in-vitro BGEERN Cc1c(N)cccc1COc1ccccc1C#N ZINC000035649388 177612570 /nfs/dbraw/zinc/61/25/70/177612570.db2.gz BBXQJAVGZCCSJA-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN C[C@@H](O)c1ccccc1Oc1cccc(C#N)c1 ZINC000035650606 176000124 /nfs/dbraw/zinc/00/01/24/176000124.db2.gz YBYOOYHNMMTXEQ-LLVKDONJSA-N 0 0 239.274 3.404 10 30 BGEERN C[C@@H](O)c1ccccc1Oc1ccccc1C#N ZINC000035650618 176000318 /nfs/dbraw/zinc/00/03/18/176000318.db2.gz YDBHKNMLSNYLLW-LLVKDONJSA-N 0 0 239.274 3.404 10 30 BGEERN N#Cc1ccccc1NC1Cc2ccccc2C1 ZINC000035657911 181147916 /nfs/dbraw/zinc/14/79/16/181147916.db2.gz APVIHDMACZURNQ-UHFFFAOYSA-N 0 0 234.302 3.138 10 30 BGEERN Cc1cc(C)c(C#N)c(N[C@H](C)CC(C)C)n1 ZINC000035672489 177838521 /nfs/dbraw/zinc/83/85/21/177838521.db2.gz JSWOFYLKBJZUBY-LLVKDONJSA-N 0 0 231.343 3.417 10 30 BGEERN C[C@@H]1CCC[C@H](Nc2ccc(C#N)cc2N)[C@@H]1C ZINC000035674376 176145274 /nfs/dbraw/zinc/14/52/74/176145274.db2.gz OPNOCIKLDUJRID-GYSYKLTISA-N 0 0 243.354 3.377 10 30 BGEERN C[C@@H]1[C@@H](C)CCC[C@@H]1Nc1ccc(C#N)cc1N ZINC000035674378 177137970 /nfs/dbraw/zinc/13/79/70/177137970.db2.gz OPNOCIKLDUJRID-WDMOLILDSA-N 0 0 243.354 3.377 10 30 BGEERN C[C@@H]1CCC[C@@H](Nc2ccc(C#N)cc2N)[C@@H]1C ZINC000035674380 176124253 /nfs/dbraw/zinc/12/42/53/176124253.db2.gz OPNOCIKLDUJRID-JTNHKYCSSA-N 0 0 243.354 3.377 10 30 BGEERN C[C@@H]1CCCC[C@@H]1Nc1ccc(C#N)cc1N ZINC000035674388 176082090 /nfs/dbraw/zinc/08/20/90/176082090.db2.gz KIEHJPYBVAJXPI-MFKMUULPSA-N 0 0 229.327 3.131 10 30 BGEERN C[C@H]1CCCC[C@@H]1Nc1ccc(C#N)cc1N ZINC000035674390 177083689 /nfs/dbraw/zinc/08/36/89/177083689.db2.gz KIEHJPYBVAJXPI-GWCFXTLKSA-N 0 0 229.327 3.131 10 30 BGEERN C[C@@H]1CCCC[C@H]1Nc1ccc(C#N)cc1N ZINC000035674392 176089575 /nfs/dbraw/zinc/08/95/75/176089575.db2.gz KIEHJPYBVAJXPI-ZWNOBZJWSA-N 0 0 229.327 3.131 10 30 BGEERN C[C@H]1CCCC[C@H]1Nc1ccc(C#N)cc1N ZINC000035674394 177089516 /nfs/dbraw/zinc/08/95/16/177089516.db2.gz KIEHJPYBVAJXPI-GXFFZTMASA-N 0 0 229.327 3.131 10 30 BGEERN CC1CCC(Nc2ccc(C#N)cc2N)CC1 ZINC000035674422 168165703 /nfs/dbraw/zinc/16/57/03/168165703.db2.gz HWTUHLFQGXMAJI-UHFFFAOYSA-N 0 0 229.327 3.131 10 30 BGEERN N#Cc1ccc(Nc2cc(F)ccc2F)c(N)c1 ZINC000035674510 181126075 /nfs/dbraw/zinc/12/60/75/181126075.db2.gz FFALTGFDGDRNAQ-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN N#Cc1ccc(Nc2ccc(F)c(F)c2)c(N)c1 ZINC000035674558 181126831 /nfs/dbraw/zinc/12/68/31/181126831.db2.gz WRUCUNYIKAPBAV-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN N#Cc1ccc(Nc2ccc(F)cc2F)c(N)c1 ZINC000035674588 181126889 /nfs/dbraw/zinc/12/68/89/181126889.db2.gz OYDQZWBKLZAOLH-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN Cc1ccc(F)cc1Nc1ccc(C#N)cc1N ZINC000035674592 178692698 /nfs/dbraw/zinc/69/26/98/178692698.db2.gz RYHYNYVTVAPCKY-UHFFFAOYSA-N 0 0 241.269 3.332 10 30 BGEERN Cc1cc(F)ccc1Nc1ccc(C#N)cc1N ZINC000035674600 178090668 /nfs/dbraw/zinc/09/06/68/178090668.db2.gz GITMRCNOFMBDOZ-UHFFFAOYSA-N 0 0 241.269 3.332 10 30 BGEERN N#Cc1ccc(Nc2cc(F)cc(F)c2)c(N)c1 ZINC000035674602 181126144 /nfs/dbraw/zinc/12/61/44/181126144.db2.gz RSZVFKGEXPJUJI-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN N#Cc1ccc(Nc2c(F)cccc2F)c(N)c1 ZINC000035674632 181126304 /nfs/dbraw/zinc/12/63/04/181126304.db2.gz WWDKNVASQPJRNT-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN N#Cc1ccc(NC2CCCCCC2)c(N)c1 ZINC000035674656 181119171 /nfs/dbraw/zinc/11/91/71/181119171.db2.gz ORXSYRYGLUYURS-UHFFFAOYSA-N 0 0 229.327 3.275 10 30 BGEERN C[C@@H]1CCC[C@H](Nc2ccc(C#N)cc2N)C1 ZINC000035674713 176145140 /nfs/dbraw/zinc/14/51/40/176145140.db2.gz BFKKRCVXWNRIES-PWSUYJOCSA-N 0 0 229.327 3.131 10 30 BGEERN C[C@H]1CCC[C@H](Nc2ccc(C#N)cc2N)C1 ZINC000035674715 177137910 /nfs/dbraw/zinc/13/79/10/177137910.db2.gz BFKKRCVXWNRIES-JQWIXIFHSA-N 0 0 229.327 3.131 10 30 BGEERN C[C@@H]1CCC[C@@H](Nc2ccc(C#N)cc2N)C1 ZINC000035674717 176124117 /nfs/dbraw/zinc/12/41/17/176124117.db2.gz BFKKRCVXWNRIES-ZYHUDNBSSA-N 0 0 229.327 3.131 10 30 BGEERN N#Cc1ccc(NCC2CCCCC2)c(N)c1 ZINC000035674723 181120179 /nfs/dbraw/zinc/12/01/79/181120179.db2.gz NZINRSMLEMMGMZ-UHFFFAOYSA-N 0 0 229.327 3.133 10 30 BGEERN CCc1ccc(Oc2ccc(C#N)cc2N)cc1 ZINC000035674839 171828478 /nfs/dbraw/zinc/82/84/78/171828478.db2.gz PBTRWSDVVSRFJN-UHFFFAOYSA-N 0 0 238.290 3.495 10 30 BGEERN Cc1cccc(Oc2ccc(C#N)cc2N)c1 ZINC000035674863 179175709 /nfs/dbraw/zinc/17/57/09/179175709.db2.gz DXUUCQOYMGYZFD-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN Cc1ccccc1Oc1ccc(C#N)cc1N ZINC000035674865 179314466 /nfs/dbraw/zinc/31/44/66/179314466.db2.gz BQXQNIBUBWGONT-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN N#Cc1ccc(Oc2ccc(F)cc2)c(N)c1 ZINC000035674867 358087967 /nfs/dbraw/zinc/08/79/67/358087967.db2.gz DAWRKOFGQWENOA-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN Cc1ccc(Oc2ccc(C#N)cc2N)cc1 ZINC000035674905 178819783 /nfs/dbraw/zinc/81/97/83/178819783.db2.gz PJZFYIATVCBZJL-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN CC1CCC(Oc2ccc(C#N)cc2N)CC1 ZINC000035674927 168168527 /nfs/dbraw/zinc/16/85/27/168168527.db2.gz VSMWTMLPJPIJIZ-UHFFFAOYSA-N 0 0 230.311 3.098 10 30 BGEERN CC[C@H]1CCCC[C@H]1Oc1ccc(C#N)cc1N ZINC000035674935 171612760 /nfs/dbraw/zinc/61/27/60/171612760.db2.gz MANAXVOLYQNDMN-GXTWGEPZSA-N 0 0 244.338 3.488 10 30 BGEERN C[C@@H]1CCCC[C@@H]1Oc1ccc(C#N)cc1N ZINC000035674947 176082503 /nfs/dbraw/zinc/08/25/03/176082503.db2.gz DPWJFVILABDEHT-MFKMUULPSA-N 0 0 230.311 3.098 10 30 BGEERN C[C@H]1CCCC[C@@H]1Oc1ccc(C#N)cc1N ZINC000035674949 177084255 /nfs/dbraw/zinc/08/42/55/177084255.db2.gz DPWJFVILABDEHT-GWCFXTLKSA-N 0 0 230.311 3.098 10 30 BGEERN C[C@@H]1CCCC[C@H]1Oc1ccc(C#N)cc1N ZINC000035674951 176090541 /nfs/dbraw/zinc/09/05/41/176090541.db2.gz DPWJFVILABDEHT-ZWNOBZJWSA-N 0 0 230.311 3.098 10 30 BGEERN C[C@H]1CCCC[C@H]1Oc1ccc(C#N)cc1N ZINC000035674953 177090083 /nfs/dbraw/zinc/09/00/83/177090083.db2.gz DPWJFVILABDEHT-GXFFZTMASA-N 0 0 230.311 3.098 10 30 BGEERN C[C@H](Oc1ccc(C#N)cc1N)c1ccccc1 ZINC000035674979 177022659 /nfs/dbraw/zinc/02/26/59/177022659.db2.gz SJKQLMCSERAYTD-NSHDSACASA-N 0 0 238.290 3.280 10 30 BGEERN C[C@@H](Oc1ccc(C#N)cc1N)c1ccccc1 ZINC000035674981 176003794 /nfs/dbraw/zinc/00/37/94/176003794.db2.gz SJKQLMCSERAYTD-LLVKDONJSA-N 0 0 238.290 3.280 10 30 BGEERN CCc1cccc(Oc2ccc(C#N)cc2N)c1 ZINC000035674991 171866581 /nfs/dbraw/zinc/86/65/81/171866581.db2.gz UEENPLAIEFYEET-UHFFFAOYSA-N 0 0 238.290 3.495 10 30 BGEERN C[C@@H]1CCC[C@H](Oc2ccc(C#N)cc2N)C1 ZINC000035675050 176146313 /nfs/dbraw/zinc/14/63/13/176146313.db2.gz UJHCJXGYWOHIFZ-PWSUYJOCSA-N 0 0 230.311 3.098 10 30 BGEERN C[C@H]1CCC[C@H](Oc2ccc(C#N)cc2N)C1 ZINC000035675052 177137916 /nfs/dbraw/zinc/13/79/16/177137916.db2.gz UJHCJXGYWOHIFZ-JQWIXIFHSA-N 0 0 230.311 3.098 10 30 BGEERN C[C@@H]1CCC[C@@H](Oc2ccc(C#N)cc2N)C1 ZINC000035675054 176125059 /nfs/dbraw/zinc/12/50/59/176125059.db2.gz UJHCJXGYWOHIFZ-ZYHUDNBSSA-N 0 0 230.311 3.098 10 30 BGEERN C[C@H]1CCC[C@@H](Oc2ccc(C#N)cc2N)C1 ZINC000035675056 177123420 /nfs/dbraw/zinc/12/34/20/177123420.db2.gz UJHCJXGYWOHIFZ-CMPLNLGQSA-N 0 0 230.311 3.098 10 30 BGEERN N#Cc1ccc(SCc2ccccc2)c(N)c1 ZINC000035675108 358094702 /nfs/dbraw/zinc/09/47/02/358094702.db2.gz BRFXNMKMMDIWBG-UHFFFAOYSA-N 0 0 240.331 3.433 10 30 BGEERN N#Cc1ccc(Sc2ccccc2F)c(N)c1 ZINC000035675113 187939298 /nfs/dbraw/zinc/93/92/98/187939298.db2.gz JSKSNRGXJAKJTO-UHFFFAOYSA-N 0 0 244.294 3.431 10 30 BGEERN Cc1csc(Sc2ccc(C#N)cc2N)n1 ZINC000035675159 179792286 /nfs/dbraw/zinc/79/22/86/179792286.db2.gz BZWGNLKNMFKTQU-UHFFFAOYSA-N 0 0 247.348 3.057 10 30 BGEERN CC[C@@H](C)Sc1ccc(C#N)cc1N ZINC000035675165 170766689 /nfs/dbraw/zinc/76/66/89/170766689.db2.gz XEGWUNVUBYYBOY-MRVPVSSYSA-N 0 0 206.314 3.031 10 30 BGEERN CC[C@H](C)Sc1ccc(C#N)cc1N ZINC000035675167 171357405 /nfs/dbraw/zinc/35/74/05/171357405.db2.gz XEGWUNVUBYYBOY-QMMMGPOBSA-N 0 0 206.314 3.031 10 30 BGEERN N#Cc1ccc(Sc2cccs2)c(N)c1 ZINC000035675175 188104175 /nfs/dbraw/zinc/10/41/75/188104175.db2.gz ZAIFMOZHXCZLEA-UHFFFAOYSA-N 0 0 232.333 3.353 10 30 BGEERN N/C(CCSc1ccc2ccccc2c1)=N\O ZINC000035676490 181182736 /nfs/dbraw/zinc/18/27/36/181182736.db2.gz WLFBHLOKFBULAO-UHFFFAOYSA-N 0 0 246.335 3.068 10 30 BGEERN c1ccc2cc(SC[C@@H]3CO3)ccc2c1 ZINC000035676507 342754408 /nfs/dbraw/zinc/75/44/08/342754408.db2.gz IBAFDLSPDATYLR-LBPRGKRZSA-N 0 0 216.305 3.331 10 30 BGEERN c1ccc2cc(SC[C@H]3CO3)ccc2c1 ZINC000035676508 342754500 /nfs/dbraw/zinc/75/45/00/342754500.db2.gz IBAFDLSPDATYLR-GFCCVEGCSA-N 0 0 216.305 3.331 10 30 BGEERN COc1cccc(C(=O)/C=C\c2ccco2)c1 ZINC000035678134 259312134 /nfs/dbraw/zinc/31/21/34/259312134.db2.gz HPIYSJKWTRZTST-FPLPWBNLSA-N 0 0 228.247 3.184 10 30 BGEERN Cc1c(C)n([C@H](C)c2cccs2)c(N)c1C#N ZINC000035737291 177555950 /nfs/dbraw/zinc/55/59/50/177555950.db2.gz YVERANHQHBFUFY-SNVBAGLBSA-N 0 0 245.351 3.230 10 30 BGEERN C#CCN[C@@H](C)c1c(Cl)ccc(F)c1Cl ZINC000035789744 639945000 /nfs/dbraw/zinc/94/50/00/639945000.db2.gz DXEAQULMNBTTNN-ZETCQYMHSA-N 0 0 246.112 3.416 10 30 BGEERN C#CCN[C@H](C)c1c(Cl)ccc(F)c1Cl ZINC000035789748 639943935 /nfs/dbraw/zinc/94/39/35/639943935.db2.gz DXEAQULMNBTTNN-SSDOTTSWSA-N 0 0 246.112 3.416 10 30 BGEERN CC[C@@H](C)N(CC)c1ccc(C#N)c(C#N)c1 ZINC000035803722 342783376 /nfs/dbraw/zinc/78/33/76/342783376.db2.gz UWTYGZCWODFRHR-LLVKDONJSA-N 0 0 227.311 3.055 10 30 BGEERN CC[C@H](C)N(CC)c1ccc(C#N)c(C#N)c1 ZINC000035803723 342783421 /nfs/dbraw/zinc/78/34/21/342783421.db2.gz UWTYGZCWODFRHR-NSHDSACASA-N 0 0 227.311 3.055 10 30 BGEERN C=CCC[C@H](C)NC(=O)OCc1ccccc1 ZINC000035822936 350172520 /nfs/dbraw/zinc/17/25/20/350172520.db2.gz UDCBOIZIOVLMBA-LBPRGKRZSA-N 0 0 233.311 3.268 10 30 BGEERN N#Cc1c2nc[nH]c2ccc1-c1ccccc1 ZINC000035837429 181071793 /nfs/dbraw/zinc/07/17/93/181071793.db2.gz NKTLVVCCNZMAAB-UHFFFAOYSA-N 0 0 219.247 3.102 10 30 BGEERN O=CCc1cccc(OCc2ccccc2)c1 ZINC000035837493 383876854 /nfs/dbraw/zinc/87/68/54/383876854.db2.gz CGDPQEGADXPUEH-UHFFFAOYSA-N 0 0 226.275 3.007 10 30 BGEERN O=CC(Cc1ccccc1)Cc1ccccc1 ZINC000035874629 487676275 /nfs/dbraw/zinc/67/62/75/487676275.db2.gz SFGRQCGOHCSUHP-UHFFFAOYSA-N 0 0 224.303 3.287 10 30 BGEERN CC[C@]1(C(C#N)C#N)CCCc2ccccc21 ZINC000035874630 343305157 /nfs/dbraw/zinc/30/51/57/343305157.db2.gz DTJLMLLXQQVXSX-OAHLLOKOSA-N 0 0 224.307 3.334 10 30 BGEERN CC[C@@]1(C(C#N)C#N)CCCc2ccccc21 ZINC000035874631 342797425 /nfs/dbraw/zinc/79/74/25/342797425.db2.gz DTJLMLLXQQVXSX-HNNXBMFYSA-N 0 0 224.307 3.334 10 30 BGEERN CC[C@@H]1CCCCN1c1ccc(C#N)c(C#N)c1 ZINC000035898517 342801095 /nfs/dbraw/zinc/80/10/95/342801095.db2.gz FCKYENOJHFSMTI-CQSZACIVSA-N 0 0 239.322 3.199 10 30 BGEERN CC[C@H]1CCCCN1c1ccc(C#N)c(C#N)c1 ZINC000035898518 342801097 /nfs/dbraw/zinc/80/10/97/342801097.db2.gz FCKYENOJHFSMTI-AWEZNQCLSA-N 0 0 239.322 3.199 10 30 BGEERN C=CC[C@H](O)c1cccc(C(F)(F)F)c1 ZINC000035940238 360301832 /nfs/dbraw/zinc/30/18/32/360301832.db2.gz ITTIGOPRDIDCRE-JTQLQIEISA-N 0 0 216.202 3.315 10 30 BGEERN C=CC[C@@H](O)c1cccc(C(F)(F)F)c1 ZINC000035940239 360301698 /nfs/dbraw/zinc/30/16/98/360301698.db2.gz ITTIGOPRDIDCRE-SNVBAGLBSA-N 0 0 216.202 3.315 10 30 BGEERN CCCN(CCC)c1cc(F)c(C#N)c(F)c1 ZINC000035962948 342811477 /nfs/dbraw/zinc/81/14/77/342811477.db2.gz GLGAPKBRMUWQBM-UHFFFAOYSA-N 0 0 238.281 3.463 10 30 BGEERN N#Cc1ccc(-c2cnc(Cl)s2)cc1 ZINC000035994086 181096006 /nfs/dbraw/zinc/09/60/06/181096006.db2.gz WSGKOCQBWIRDOE-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN CSc1ccc(C#C[C@H](O)c2ccoc2)cc1 ZINC000035994269 342821664 /nfs/dbraw/zinc/82/16/64/342821664.db2.gz QHXWRSRGVCFJIT-AWEZNQCLSA-N 0 0 244.315 3.087 10 30 BGEERN CSc1ccc(C#C[C@@H](O)c2ccoc2)cc1 ZINC000035994270 386857623 /nfs/dbraw/zinc/85/76/23/386857623.db2.gz QHXWRSRGVCFJIT-CQSZACIVSA-N 0 0 244.315 3.087 10 30 BGEERN N#Cc1n[nH]c2ccc(Br)cc12 ZINC000036056172 181061708 /nfs/dbraw/zinc/06/17/08/181061708.db2.gz JAMZEMVZAQCNOE-QMMMGPOBSA-N 0 0 222.045 3.111 10 30 BGEERN N#Cc1n[nH]c2ccc(Br)cc12 ZINC000036056173 181070773 /nfs/dbraw/zinc/07/07/73/181070773.db2.gz JAMZEMVZAQCNOE-MRVPVSSYSA-N 0 0 222.045 3.111 10 30 BGEERN Cc1cc(N)ccc1Nc1cccc(F)c1C#N ZINC000036139079 178106347 /nfs/dbraw/zinc/10/63/47/178106347.db2.gz AGLPCXCVYKXGGW-UHFFFAOYSA-N 0 0 241.269 3.332 10 30 BGEERN N#Cc1c(F)cccc1Nc1cccc(N)c1 ZINC000036157226 181077695 /nfs/dbraw/zinc/07/76/95/181077695.db2.gz XKFYPJSHTWLCKJ-UHFFFAOYSA-N 0 0 227.242 3.023 10 30 BGEERN Cc1cc(Nc2cccc(F)c2C#N)ccc1N ZINC000036157232 178192866 /nfs/dbraw/zinc/19/28/66/178192866.db2.gz WXPUHFXTEFSJQU-UHFFFAOYSA-N 0 0 241.269 3.332 10 30 BGEERN N#Cc1c(F)cccc1Nc1ccc(N)cc1 ZINC000036157284 181077717 /nfs/dbraw/zinc/07/77/17/181077717.db2.gz HYSVLNOTLVCZFN-UHFFFAOYSA-N 0 0 227.242 3.023 10 30 BGEERN N#Cc1c(F)cccc1Nc1ccc(F)cc1N ZINC000036157292 181077219 /nfs/dbraw/zinc/07/72/19/181077219.db2.gz VDLAFXLFSBOLEJ-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN N#Cc1c(F)cccc1Nc1ccc(N)cc1F ZINC000036157310 181077605 /nfs/dbraw/zinc/07/76/05/181077605.db2.gz WOXBLBKDVYQTCW-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN CCC(CC)CN(CC)c1ccc(C#N)cc1N ZINC000036197577 168349809 /nfs/dbraw/zinc/34/98/09/168349809.db2.gz KHGLHNQBCSIOIY-UHFFFAOYSA-N 0 0 245.370 3.403 10 30 BGEERN N#Cc1ccc2[nH]c(Cc3ccccc3)nc2c1 ZINC000036198040 181131596 /nfs/dbraw/zinc/13/15/96/181131596.db2.gz NMGRFKYKYIKKRO-UHFFFAOYSA-N 0 0 233.274 3.025 10 30 BGEERN CCOc1cc(C)c(Cl)c(C)c1C#N ZINC000036199733 170518336 /nfs/dbraw/zinc/51/83/36/170518336.db2.gz YZKXAVSYTQTMDQ-UHFFFAOYSA-N 0 0 209.676 3.227 10 30 BGEERN N#CCCc1cccc(Cl)c1Cl ZINC000036204152 343973064 /nfs/dbraw/zinc/97/30/64/343973064.db2.gz WQPBRLZFYGCBJT-UHFFFAOYSA-N 0 0 200.068 3.450 10 30 BGEERN Cc1ccc(CCC#N)cc1Br ZINC000036204804 343972974 /nfs/dbraw/zinc/97/29/74/343972974.db2.gz YRZLXBRJLQXQKD-UHFFFAOYSA-N 0 0 224.101 3.214 10 30 BGEERN C[C@H](C#N)C(=O)Nc1cc(Cl)ccc1Cl ZINC000036240625 176551616 /nfs/dbraw/zinc/55/16/16/176551616.db2.gz KEWCCECVCVRGFH-ZCFIWIBFSA-N 0 0 243.093 3.092 10 30 BGEERN N#CCCCCOc1ccc(Cl)cc1 ZINC000036240748 187760026 /nfs/dbraw/zinc/76/00/26/187760026.db2.gz XOKFBVOBOIVRIU-UHFFFAOYSA-N 0 0 209.676 3.413 10 30 BGEERN Cc1ccc(-c2cn3cc(C#N)ccc3n2)cc1 ZINC000036244141 178328353 /nfs/dbraw/zinc/32/83/53/178328353.db2.gz JPKXKGGARFMURM-UHFFFAOYSA-N 0 0 233.274 3.181 10 30 BGEERN N#Cc1ccc2nc(-c3ccc(F)cc3)cn2c1 ZINC000036244148 181133252 /nfs/dbraw/zinc/13/32/52/181133252.db2.gz KRHDLMHEVNLAFT-UHFFFAOYSA-N 0 0 237.237 3.012 10 30 BGEERN S[C@@H](c1ccccc1)c1ccncc1 ZINC000036303385 343978429 /nfs/dbraw/zinc/97/84/29/343978429.db2.gz GCIBPWPNMBUWHJ-LBPRGKRZSA-N 0 0 201.294 3.101 10 30 BGEERN S[C@H](c1ccccc1)c1ccncc1 ZINC000036303387 343978263 /nfs/dbraw/zinc/97/82/63/343978263.db2.gz GCIBPWPNMBUWHJ-GFCCVEGCSA-N 0 0 201.294 3.101 10 30 BGEERN N#CCCC(=O)c1cccc(Cl)c1Cl ZINC000036303550 343978483 /nfs/dbraw/zinc/97/84/83/343978483.db2.gz XWWLIWDAMWTBSN-UHFFFAOYSA-N 0 0 228.078 3.480 10 30 BGEERN N#Cc1c(F)cccc1Oc1ccccc1N ZINC000036306539 181077596 /nfs/dbraw/zinc/07/75/96/181077596.db2.gz FPGWVVBFWLWFIE-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN CC(C)(C)[C@@H]1CC[C@@H](C#N)[C@H](SCCO)C1 ZINC000036336108 188112432 /nfs/dbraw/zinc/11/24/32/188112432.db2.gz QFVDLXZYPKQOJA-QJPTWQEYSA-N 0 0 241.400 3.066 10 30 BGEERN CCCCCCCCCC[C@]1(C(=O)OC)CO1 ZINC000036338587 342945555 /nfs/dbraw/zinc/94/55/55/342945555.db2.gz UWRGACHEUZLLER-CQSZACIVSA-N 0 0 242.359 3.459 10 30 BGEERN CCCCCCCCCC[C@@]1(C(=O)OC)CO1 ZINC000036338588 342945374 /nfs/dbraw/zinc/94/53/74/342945374.db2.gz UWRGACHEUZLLER-AWEZNQCLSA-N 0 0 242.359 3.459 10 30 BGEERN C=C1CCC[C@@]2(C)C[C@H]3OC(=O)C(C)=C3C[C@H]12 ZINC000036373554 488113005 /nfs/dbraw/zinc/11/30/05/488113005.db2.gz OQYBLUDOOFOBPO-NFAWXSAZSA-N 0 0 232.323 3.385 10 30 biogenic,in-vitro BGEERN COc1cc(OC)cc(C2(C#N)CCCCC2)c1 ZINC000036373827 343316981 /nfs/dbraw/zinc/31/69/81/343316981.db2.gz DFJHAMOQTOPKJC-UHFFFAOYSA-N 0 0 245.322 3.429 10 30 BGEERN COc1cccc(C2=CC(=O)CC(C)(C)C2)c1 ZINC000036389280 175249098 /nfs/dbraw/zinc/24/90/98/175249098.db2.gz UWWCDLPCPYJUOP-UHFFFAOYSA-N 0 0 230.307 3.468 10 30 BGEERN Cc1ccc(C(=O)CC#N)c2ccccc12 ZINC000036405078 387591033 /nfs/dbraw/zinc/59/10/33/387591033.db2.gz ZHRNKCBKJZNWDY-UHFFFAOYSA-N 0 0 209.248 3.245 10 30 BGEERN C#Cc1ccccc1-c1ccccc1OC ZINC000036438818 188103932 /nfs/dbraw/zinc/10/39/32/188103932.db2.gz WVCUOKWGGSGMCG-UHFFFAOYSA-N 0 0 208.260 3.344 10 30 BGEERN C[C@]1(C#N)c2ccccc2Nc2ccccc2C1=O ZINC000036449877 343319047 /nfs/dbraw/zinc/31/90/47/343319047.db2.gz RGOBFDFNOLCUDC-INIZCTEOSA-N 0 0 248.285 3.408 10 30 BGEERN C[C@@]1(C#N)c2ccccc2Nc2ccccc2C1=O ZINC000036449878 343002529 /nfs/dbraw/zinc/00/25/29/343002529.db2.gz RGOBFDFNOLCUDC-MRXNPFEDSA-N 0 0 248.285 3.408 10 30 BGEERN c1ccc(C(c2ccccc2)[C@H]2CO2)cc1 ZINC000036456436 259520272 /nfs/dbraw/zinc/52/02/72/259520272.db2.gz QEZITUGLJWMLCF-CQSZACIVSA-N 0 0 210.276 3.217 10 30 BGEERN C=C1CCc2c1c(OCC)ccc2OCC ZINC000036460123 342823697 /nfs/dbraw/zinc/82/36/97/342823697.db2.gz XDAXDRFLQVJYPI-UHFFFAOYSA-N 0 0 218.296 3.443 10 30 BGEERN C=CC[C@H](CCC)NC(=O)OC(C)(C)C ZINC000036467366 342812049 /nfs/dbraw/zinc/81/20/49/342812049.db2.gz IVUJCEAEFHYMLP-SNVBAGLBSA-N 0 0 213.321 3.256 10 30 BGEERN N#Cc1ccc([C@H](O)C2CCCCC2)cc1 ZINC000036467416 343142972 /nfs/dbraw/zinc/14/29/72/343142972.db2.gz KJQXXXULKSXAAI-CQSZACIVSA-N 0 0 215.296 3.172 10 30 BGEERN N#Cc1ccc([C@@H](O)C2CCCCC2)cc1 ZINC000036467417 343143055 /nfs/dbraw/zinc/14/30/55/343143055.db2.gz KJQXXXULKSXAAI-AWEZNQCLSA-N 0 0 215.296 3.172 10 30 BGEERN O[C@@H](c1ccccc1)/C1=C/C#CCCCCC#C1 ZINC000036467937 343014911 /nfs/dbraw/zinc/01/49/11/343014911.db2.gz ILMVLHQBEHONFU-OKACTXMXSA-N 0 0 236.314 3.227 10 30 BGEERN O[C@H](c1ccccc1)/C1=C/C#CCCCCC#C1 ZINC000036467938 343014997 /nfs/dbraw/zinc/01/49/97/343014997.db2.gz ILMVLHQBEHONFU-VMEIHUARSA-N 0 0 236.314 3.227 10 30 BGEERN FC(F)(F)Sc1ccc([C@@H]2CO2)cc1 ZINC000036489470 347159334 /nfs/dbraw/zinc/15/93/34/347159334.db2.gz APTAYJLKATVXKM-QMMMGPOBSA-N 0 0 220.215 3.370 10 30 BGEERN FC(F)(F)Sc1ccc([C@H]2CO2)cc1 ZINC000036489471 347159404 /nfs/dbraw/zinc/15/94/04/347159404.db2.gz APTAYJLKATVXKM-MRVPVSSYSA-N 0 0 220.215 3.370 10 30 BGEERN Cc1cc(Oc2ccccc2C#N)ccc1N ZINC000036667210 397961890 /nfs/dbraw/zinc/96/18/90/397961890.db2.gz YPNGESDXSKTYFK-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN N#Cc1ccccc1Oc1cc(F)ccc1N ZINC000036667231 181150021 /nfs/dbraw/zinc/15/00/21/181150021.db2.gz WRPYXRGNHMFLGG-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN Cc1ccc(N)c(Oc2ccc(C#N)cc2)c1 ZINC000036667254 397961997 /nfs/dbraw/zinc/96/19/97/397961997.db2.gz ISACRFYDHXDJPB-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN C[C@H](C#N)CSc1ccc(C(F)(F)F)cn1 ZINC000036668437 176554095 /nfs/dbraw/zinc/55/40/95/176554095.db2.gz CMEISZUDAICWCM-SSDOTTSWSA-N 0 0 246.257 3.352 10 30 BGEERN Cc1ccc(NC[C@@H](C)C#N)c(Cl)c1 ZINC000036668961 347429348 /nfs/dbraw/zinc/42/93/48/347429348.db2.gz INRCBVHDSNUABC-VIFPVBQESA-N 0 0 208.692 3.220 10 30 BGEERN Cc1ccc(NC[C@H](C)C#N)c(Cl)c1 ZINC000036668963 347429277 /nfs/dbraw/zinc/42/92/77/347429277.db2.gz INRCBVHDSNUABC-SECBINFHSA-N 0 0 208.692 3.220 10 30 BGEERN C[C@H](C#N)CNc1ccc(F)cc1Cl ZINC000036668969 347429264 /nfs/dbraw/zinc/42/92/64/347429264.db2.gz ZWPUTDLFZBHGAC-SSDOTTSWSA-N 0 0 212.655 3.051 10 30 BGEERN C[C@@H](C#N)CNc1ccc(F)cc1Cl ZINC000036668971 347429142 /nfs/dbraw/zinc/42/91/42/347429142.db2.gz ZWPUTDLFZBHGAC-ZETCQYMHSA-N 0 0 212.655 3.051 10 30 BGEERN COc1cc(Cl)c(C)cc1NC[C@@H](C)C#N ZINC000036668987 174989103 /nfs/dbraw/zinc/98/91/03/174989103.db2.gz IBXZNBAWEKCJAR-QMMMGPOBSA-N 0 0 238.718 3.229 10 30 BGEERN COc1cc(Cl)c(C)cc1NC[C@H](C)C#N ZINC000036668989 174988927 /nfs/dbraw/zinc/98/89/27/174988927.db2.gz IBXZNBAWEKCJAR-MRVPVSSYSA-N 0 0 238.718 3.229 10 30 BGEERN C[C@H](C#N)CNc1ccccc1C(F)(F)F ZINC000036677280 176553592 /nfs/dbraw/zinc/55/35/92/176553592.db2.gz LANVMGUZXJTQKF-MRVPVSSYSA-N 0 0 228.217 3.277 10 30 BGEERN CC[C@@H](CC#N)Nc1ccc(Cl)cc1 ZINC000036679645 343322030 /nfs/dbraw/zinc/32/20/30/343322030.db2.gz RUXQQUYADFWXHW-JTQLQIEISA-N 0 0 208.692 3.444 10 30 BGEERN CC[C@H](CC#N)Nc1ccc(Cl)cc1 ZINC000036679646 347435883 /nfs/dbraw/zinc/43/58/83/347435883.db2.gz RUXQQUYADFWXHW-SNVBAGLBSA-N 0 0 208.692 3.444 10 30 BGEERN CC[C@@H](CC#N)Nc1ccccc1Cl ZINC000036679711 347435923 /nfs/dbraw/zinc/43/59/23/347435923.db2.gz WJGNKIHKXMDFQV-VIFPVBQESA-N 0 0 208.692 3.444 10 30 BGEERN CC[C@H](CC#N)Nc1ccccc1Cl ZINC000036679712 347435489 /nfs/dbraw/zinc/43/54/89/347435489.db2.gz WJGNKIHKXMDFQV-SECBINFHSA-N 0 0 208.692 3.444 10 30 BGEERN N#CCCNc1ccc(C(F)(F)F)cc1 ZINC000036723425 361390880 /nfs/dbraw/zinc/39/08/80/361390880.db2.gz AVAFHZFOTSRTQZ-UHFFFAOYSA-N 0 0 214.190 3.031 10 30 BGEERN Cc1n[nH]c(C)c1N[C@H](C)c1ccc(C#N)cc1 ZINC000036736089 179830299 /nfs/dbraw/zinc/83/02/99/179830299.db2.gz LNNOQNGGXVAINM-SECBINFHSA-N 0 0 240.310 3.071 10 30 BGEERN C#Cc1cccc(N[C@H]2CCc3c2cccc3O)c1 ZINC000036851791 187250048 /nfs/dbraw/zinc/25/00/48/187250048.db2.gz UXLACYUUQZHUCB-INIZCTEOSA-N 0 0 249.313 3.473 10 30 BGEERN N#Cc1cccc(OCc2ccsc2)c1 ZINC000036866843 181143119 /nfs/dbraw/zinc/14/31/19/181143119.db2.gz WEEYMSOAMIKPFK-UHFFFAOYSA-N 0 0 215.277 3.199 10 30 BGEERN CCC(C)(C)Nc1ccc(C#N)cc1F ZINC000036886416 168302524 /nfs/dbraw/zinc/30/25/24/168302524.db2.gz WQIHKXMSLRIJME-UHFFFAOYSA-N 0 0 206.264 3.298 10 30 BGEERN CCCN(CCC)c1ccc(C#N)cc1F ZINC000036886443 169152039 /nfs/dbraw/zinc/15/20/39/169152039.db2.gz UAMGHXMTWWRWKA-UHFFFAOYSA-N 0 0 220.291 3.324 10 30 BGEERN CC[C@H](C)N(CC)c1ccc(C#N)cc1F ZINC000036886708 171312267 /nfs/dbraw/zinc/31/22/67/171312267.db2.gz ODVSKZUZAAIRDX-JTQLQIEISA-N 0 0 220.291 3.322 10 30 BGEERN C[C@H](S)c1ccc(OC(F)F)cc1 ZINC000036905135 347969839 /nfs/dbraw/zinc/96/98/39/347969839.db2.gz JJZSFGZEIRSSRM-LURJTMIESA-N 0 0 204.241 3.279 10 30 BGEERN C[C@@H](S)c1ccc(OC(F)F)cc1 ZINC000036905136 347969756 /nfs/dbraw/zinc/96/97/56/347969756.db2.gz JJZSFGZEIRSSRM-ZCFIWIBFSA-N 0 0 204.241 3.279 10 30 BGEERN C[C@H](S)c1cccc(OC(F)F)c1 ZINC000036905214 347970378 /nfs/dbraw/zinc/97/03/78/347970378.db2.gz AIBSBRFGLADRME-LURJTMIESA-N 0 0 204.241 3.279 10 30 BGEERN C[C@@H](S)c1cccc(OC(F)F)c1 ZINC000036905215 347970582 /nfs/dbraw/zinc/97/05/82/347970582.db2.gz AIBSBRFGLADRME-ZCFIWIBFSA-N 0 0 204.241 3.279 10 30 BGEERN Cc1nc([C@@H](C)Nc2ccc(C#N)cc2)cs1 ZINC000036914573 180036771 /nfs/dbraw/zinc/03/67/71/180036771.db2.gz MJIKQNGKKUIEKL-SECBINFHSA-N 0 0 243.335 3.496 10 30 BGEERN Cc1nc([C@H](C)Nc2ccc(C#N)cc2)cs1 ZINC000036914574 180052941 /nfs/dbraw/zinc/05/29/41/180052941.db2.gz MJIKQNGKKUIEKL-VIFPVBQESA-N 0 0 243.335 3.496 10 30 BGEERN C=CCn1c2ccc(C)cc2[nH]c1=S ZINC000036915696 347963809 /nfs/dbraw/zinc/96/38/09/347963809.db2.gz LNVUKVQPITZFLS-UHFFFAOYSA-N 0 0 204.298 3.193 10 30 BGEERN CC[C@@H](C#N)C(=O)c1c(F)cccc1Cl ZINC000036915844 347964080 /nfs/dbraw/zinc/96/40/80/347964080.db2.gz OWGIWBUOACLCAC-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@H](C#N)C(=O)c1c(F)cccc1Cl ZINC000036915845 347964092 /nfs/dbraw/zinc/96/40/92/347964092.db2.gz OWGIWBUOACLCAC-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@@H](C#N)C(=O)c1ccc(Cl)cc1F ZINC000036915862 347963849 /nfs/dbraw/zinc/96/38/49/347963849.db2.gz HFVJFWRXSIVMGQ-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@H](C#N)C(=O)c1ccc(Cl)cc1F ZINC000036915863 347963854 /nfs/dbraw/zinc/96/38/54/347963854.db2.gz HFVJFWRXSIVMGQ-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@@H](C#N)C(=O)c1cc(Cl)ccc1F ZINC000036915866 347963657 /nfs/dbraw/zinc/96/36/57/347963657.db2.gz YDYPPDLWMJALGV-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@H](C#N)C(=O)c1cc(Cl)ccc1F ZINC000036915867 347963674 /nfs/dbraw/zinc/96/36/74/347963674.db2.gz YDYPPDLWMJALGV-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@@H](C#N)C(=O)c1ccc(F)cc1Cl ZINC000036915902 347963803 /nfs/dbraw/zinc/96/38/03/347963803.db2.gz NXOOHXGDBJVZRO-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@H](C#N)C(=O)c1ccc(F)cc1Cl ZINC000036915903 347964166 /nfs/dbraw/zinc/96/41/66/347964166.db2.gz NXOOHXGDBJVZRO-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@@H](C#N)C(=O)c1ccc(Cl)cc1 ZINC000036916008 347963957 /nfs/dbraw/zinc/96/39/57/347963957.db2.gz PPKUCWGFFAUIFQ-QMMMGPOBSA-N 0 0 207.660 3.072 10 30 BGEERN CC[C@H](C#N)C(=O)c1ccc(Cl)cc1 ZINC000036916009 347963639 /nfs/dbraw/zinc/96/36/39/347963639.db2.gz PPKUCWGFFAUIFQ-MRVPVSSYSA-N 0 0 207.660 3.072 10 30 BGEERN CC[C@@H](C#N)C(=O)c1cccc(Cl)c1 ZINC000036916016 347963864 /nfs/dbraw/zinc/96/38/64/347963864.db2.gz GHJYDOGQWREZSM-QMMMGPOBSA-N 0 0 207.660 3.072 10 30 BGEERN CC[C@H](C#N)C(=O)c1cccc(Cl)c1 ZINC000036916017 347963668 /nfs/dbraw/zinc/96/36/68/347963668.db2.gz GHJYDOGQWREZSM-MRVPVSSYSA-N 0 0 207.660 3.072 10 30 BGEERN CC[C@@H](C#N)C(=O)c1ccc(C)cc1C ZINC000036916052 347964016 /nfs/dbraw/zinc/96/40/16/347964016.db2.gz TYTCXCAUEUWPQH-NSHDSACASA-N 0 0 201.269 3.036 10 30 BGEERN CC[C@H](C#N)C(=O)c1ccc(C)cc1C ZINC000036916053 347964022 /nfs/dbraw/zinc/96/40/22/347964022.db2.gz TYTCXCAUEUWPQH-LLVKDONJSA-N 0 0 201.269 3.036 10 30 BGEERN C=CC[NH2+]Cc1cc(C)n(-c2ccccc2)c1C ZINC000036923341 188324730 /nfs/dbraw/zinc/32/47/30/188324730.db2.gz VEHRRVRONDALOJ-UHFFFAOYSA-N 0 0 240.350 3.370 10 30 BGEERN CC(C)N[C@]1(C#N)C[C@H](C)CC(C)(C)C1 ZINC000036924644 167142205 /nfs/dbraw/zinc/14/22/05/167142205.db2.gz ICPFIGFZJNNHAO-DGCLKSJQSA-N 0 0 208.349 3.093 10 30 BGEERN CC(C)N[C@]1(C#N)C[C@@H](C)CC(C)(C)C1 ZINC000036924645 167142990 /nfs/dbraw/zinc/14/29/90/167142990.db2.gz ICPFIGFZJNNHAO-WCQYABFASA-N 0 0 208.349 3.093 10 30 BGEERN CC(C)N[C@@H](C#N)c1cccc2ccccc21 ZINC000036924660 167131077 /nfs/dbraw/zinc/13/10/77/167131077.db2.gz JZRFNKQMVHHQRS-HNNXBMFYSA-N 0 0 224.307 3.402 10 30 BGEERN CC(C)N[C@H](C#N)c1cccc2ccccc21 ZINC000036924661 167137318 /nfs/dbraw/zinc/13/73/18/167137318.db2.gz JZRFNKQMVHHQRS-OAHLLOKOSA-N 0 0 224.307 3.402 10 30 BGEERN CC(C)N[C@@H](C#N)c1ccc(C(F)(F)F)cc1 ZINC000036924670 167130412 /nfs/dbraw/zinc/13/04/12/167130412.db2.gz UOGLNCDWYLINIY-NSHDSACASA-N 0 0 242.244 3.268 10 30 BGEERN CC(C)N[C@H](C#N)c1ccc(C(F)(F)F)cc1 ZINC000036924671 167136917 /nfs/dbraw/zinc/13/69/17/167136917.db2.gz UOGLNCDWYLINIY-LLVKDONJSA-N 0 0 242.244 3.268 10 30 BGEERN CC(C)N[C@@H](C#N)c1ccc2ccccc2c1 ZINC000036924698 167128958 /nfs/dbraw/zinc/12/89/58/167128958.db2.gz VWWAHNRODHGCFZ-HNNXBMFYSA-N 0 0 224.307 3.402 10 30 BGEERN CC(C)N[C@H](C#N)c1ccc2ccccc2c1 ZINC000036924699 167137414 /nfs/dbraw/zinc/13/74/14/167137414.db2.gz VWWAHNRODHGCFZ-OAHLLOKOSA-N 0 0 224.307 3.402 10 30 BGEERN N#C[C@H](NC1CC1)c1cccc(C(F)(F)F)c1 ZINC000036924803 188113589 /nfs/dbraw/zinc/11/35/89/188113589.db2.gz LLXQHZZDRMEJMQ-NSHDSACASA-N 0 0 240.228 3.022 10 30 BGEERN N#C[C@@H](NC1CC1)c1ccc2ccccc2c1 ZINC000036924850 187259498 /nfs/dbraw/zinc/25/94/98/187259498.db2.gz HGKPQPZTVKDZHC-OAHLLOKOSA-N 0 0 222.291 3.156 10 30 BGEERN N#C[C@H](NC1CC1)c1ccc2ccccc2c1 ZINC000036924851 188286198 /nfs/dbraw/zinc/28/61/98/188286198.db2.gz HGKPQPZTVKDZHC-HNNXBMFYSA-N 0 0 222.291 3.156 10 30 BGEERN CC(C)Nc1ccc(C(F)(F)F)cc1C#N ZINC000036926874 167145539 /nfs/dbraw/zinc/14/55/39/167145539.db2.gz WSJFOMHVKGVLHU-UHFFFAOYSA-N 0 0 228.217 3.397 10 30 BGEERN C=CCNc1ccc(C(F)(F)F)cc1C#N ZINC000036926930 384933777 /nfs/dbraw/zinc/93/37/77/384933777.db2.gz IJIWVDKFMNFWON-UHFFFAOYSA-N 0 0 226.201 3.175 10 30 BGEERN CC(C)Oc1ccc(C(F)(F)F)cc1C#N ZINC000036926954 167292764 /nfs/dbraw/zinc/29/27/64/167292764.db2.gz QMSQBSAIAKQKLD-UHFFFAOYSA-N 0 0 229.201 3.364 10 30 BGEERN Cc1ccccc1[C@@H](C#N)C(=O)C1CCCC1 ZINC000036930500 179316339 /nfs/dbraw/zinc/31/63/39/179316339.db2.gz DBYGAABNNYKWCI-CQSZACIVSA-N 0 0 227.307 3.362 10 30 BGEERN Cc1ccccc1[C@H](C#N)C(=O)C1CCCC1 ZINC000036930501 179332865 /nfs/dbraw/zinc/33/28/65/179332865.db2.gz DBYGAABNNYKWCI-AWEZNQCLSA-N 0 0 227.307 3.362 10 30 BGEERN N#CC(C(=O)C1CC1)c1c(F)cccc1Cl ZINC000036930657 181054830 /nfs/dbraw/zinc/05/48/30/181054830.db2.gz LJLRARFWHZLCMG-MRVPVSSYSA-N 0 0 237.661 3.065 10 30 BGEERN N#CC(C(=O)C1CC1)c1c(F)cccc1Cl ZINC000036930658 181062697 /nfs/dbraw/zinc/06/26/97/181062697.db2.gz LJLRARFWHZLCMG-QMMMGPOBSA-N 0 0 237.661 3.065 10 30 BGEERN CCC(=O)[C@@H](C#N)c1c(F)cccc1Cl ZINC000036930659 168251492 /nfs/dbraw/zinc/25/14/92/168251492.db2.gz BOIXKBHBSHQZAY-SSDOTTSWSA-N 0 0 225.650 3.065 10 30 BGEERN CCC(=O)[C@H](C#N)c1c(F)cccc1Cl ZINC000036930660 168252510 /nfs/dbraw/zinc/25/25/10/168252510.db2.gz BOIXKBHBSHQZAY-ZETCQYMHSA-N 0 0 225.650 3.065 10 30 BGEERN N#C[C@H](C(=O)c1ccco1)c1ccc(Cl)cc1 ZINC000036930779 343143447 /nfs/dbraw/zinc/14/34/47/343143447.db2.gz MENRIEMXWFHPRW-NSHDSACASA-N 0 0 245.665 3.423 10 30 BGEERN N#C[C@@H](C(=O)c1ccco1)c1ccc(Cl)cc1 ZINC000036930780 343143379 /nfs/dbraw/zinc/14/33/79/343143379.db2.gz MENRIEMXWFHPRW-LLVKDONJSA-N 0 0 245.665 3.423 10 30 BGEERN N#C[C@@H](C(=O)C1CCCC1)c1ccc(F)cc1 ZINC000036930907 181054761 /nfs/dbraw/zinc/05/47/61/181054761.db2.gz WTQPDJGTJWCOHZ-CYBMUJFWSA-N 0 0 231.270 3.192 10 30 BGEERN N#C[C@H](C(=O)C1CCCC1)c1ccc(F)cc1 ZINC000036930908 181062974 /nfs/dbraw/zinc/06/29/74/181062974.db2.gz WTQPDJGTJWCOHZ-ZDUSSCGKSA-N 0 0 231.270 3.192 10 30 BGEERN CCCC(=O)[C@H](C#N)c1ccc(OCC)cc1 ZINC000036931425 168570875 /nfs/dbraw/zinc/57/08/75/168570875.db2.gz UTAJRWQOKOCAGV-CYBMUJFWSA-N 0 0 231.295 3.062 10 30 BGEERN C[C@@H](C#N)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000036935021 347963355 /nfs/dbraw/zinc/96/33/55/347963355.db2.gz CMVJZWWRXWGIEC-LURJTMIESA-N 0 0 228.078 3.336 10 30 BGEERN C[C@H](C#N)C(=O)c1ccc(Cl)c(Cl)c1 ZINC000036935023 347963060 /nfs/dbraw/zinc/96/30/60/347963060.db2.gz CMVJZWWRXWGIEC-ZCFIWIBFSA-N 0 0 228.078 3.336 10 30 BGEERN C[C@@H](C#N)C(=O)c1ccc(Cl)cc1Cl ZINC000036935029 347963205 /nfs/dbraw/zinc/96/32/05/347963205.db2.gz UKMBUULUFXFFBM-LURJTMIESA-N 0 0 228.078 3.336 10 30 BGEERN C[C@H](C#N)C(=O)c1ccc(Cl)cc1Cl ZINC000036935031 347964156 /nfs/dbraw/zinc/96/41/56/347964156.db2.gz UKMBUULUFXFFBM-ZCFIWIBFSA-N 0 0 228.078 3.336 10 30 BGEERN C[C@@H](C#N)C(=O)c1cc(Cl)ccc1Cl ZINC000036935141 347964922 /nfs/dbraw/zinc/96/49/22/347964922.db2.gz MBNQNAUXFCQNGF-LURJTMIESA-N 0 0 228.078 3.336 10 30 BGEERN C[C@H](C#N)C(=O)c1cc(Cl)ccc1Cl ZINC000036935143 347964948 /nfs/dbraw/zinc/96/49/48/347964948.db2.gz MBNQNAUXFCQNGF-ZCFIWIBFSA-N 0 0 228.078 3.336 10 30 BGEERN C[C@@H](C#N)C(=O)c1cccc(Cl)c1Cl ZINC000036935149 347964935 /nfs/dbraw/zinc/96/49/35/347964935.db2.gz DMUYRVWYJQJKBV-LURJTMIESA-N 0 0 228.078 3.336 10 30 BGEERN C[C@H](C#N)C(=O)c1cccc(Cl)c1Cl ZINC000036935151 347965021 /nfs/dbraw/zinc/96/50/21/347965021.db2.gz DMUYRVWYJQJKBV-ZCFIWIBFSA-N 0 0 228.078 3.336 10 30 BGEERN C[C@@H](C#N)C(=O)c1c(Cl)cccc1Cl ZINC000036935157 347964525 /nfs/dbraw/zinc/96/45/25/347964525.db2.gz LQMVAHKCADSARD-LURJTMIESA-N 0 0 228.078 3.336 10 30 BGEERN C[C@H](C#N)C(=O)c1c(Cl)cccc1Cl ZINC000036935159 347964449 /nfs/dbraw/zinc/96/44/49/347964449.db2.gz LQMVAHKCADSARD-ZCFIWIBFSA-N 0 0 228.078 3.336 10 30 BGEERN CCc1ccccc1-n1c(C)c(C)c(C#N)c1N ZINC000036938855 388035705 /nfs/dbraw/zinc/03/57/05/388035705.db2.gz JUEFFCGPRYFGNG-UHFFFAOYSA-N 0 0 239.322 3.110 10 30 BGEERN CCc1ccc(-n2c(C)c(C)c(C#N)c2N)cc1 ZINC000036938866 171781310 /nfs/dbraw/zinc/78/13/10/171781310.db2.gz HVFDQRZWQQJHPF-UHFFFAOYSA-N 0 0 239.322 3.110 10 30 BGEERN Cc1c(C)n(-c2ccc(C)c(C)c2)c(N)c1C#N ZINC000036938887 178344490 /nfs/dbraw/zinc/34/44/90/178344490.db2.gz WSIMBOVXWHUCCD-UHFFFAOYSA-N 0 0 239.322 3.165 10 30 BGEERN Cc1c(C)n(-c2cccc(C)c2C)c(N)c1C#N ZINC000036938889 361581206 /nfs/dbraw/zinc/58/12/06/361581206.db2.gz HDFOWZKBYSEHAD-UHFFFAOYSA-N 0 0 239.322 3.165 10 30 BGEERN Cc1c(C)n(-c2ccccc2Cl)c(N)c1C#N ZINC000036938891 361581417 /nfs/dbraw/zinc/58/14/17/361581417.db2.gz WKXRYYKRGVCSPZ-UHFFFAOYSA-N 0 0 245.713 3.201 10 30 BGEERN CCc1cccc(-n2c(C)c(C)c(C#N)c2N)c1 ZINC000036938897 385588647 /nfs/dbraw/zinc/58/86/47/385588647.db2.gz JTLIZVBZAHSWLX-UHFFFAOYSA-N 0 0 239.322 3.110 10 30 BGEERN Cc1c(C)n(-c2c(C)cccc2C)c(N)c1C#N ZINC000036938901 179028506 /nfs/dbraw/zinc/02/85/06/179028506.db2.gz KLWSWXMHBMOEHZ-UHFFFAOYSA-N 0 0 239.322 3.165 10 30 BGEERN Cc1c(C)n(-c2cc(C)cc(C)c2)c(N)c1C#N ZINC000036938907 388035803 /nfs/dbraw/zinc/03/58/03/388035803.db2.gz NHFXFTVOHDIPDZ-UHFFFAOYSA-N 0 0 239.322 3.165 10 30 BGEERN Cc1cc(N)ccc1Oc1ccccc1C#N ZINC000036950244 178106587 /nfs/dbraw/zinc/10/65/87/178106587.db2.gz VWYWPYHMKIBPMS-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN Cc1cc(N)ccc1Oc1cccc(C#N)c1 ZINC000036950261 178106444 /nfs/dbraw/zinc/10/64/44/178106444.db2.gz IOYUEOHWHWZVJH-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN N#Cc1ccc(Cl)cc1NCc1ccncc1 ZINC000036954302 181111840 /nfs/dbraw/zinc/11/18/40/181111840.db2.gz LEQRBQXPDDJBQR-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN N#Cc1ccnc(Sc2ccc(F)c(F)c2)c1 ZINC000036961503 187596474 /nfs/dbraw/zinc/59/64/74/187596474.db2.gz VARAZJUEZBEWAM-UHFFFAOYSA-N 0 0 248.257 3.383 10 30 BGEERN C#CCNC1c2ccccc2Oc2ccccc21 ZINC000036961645 166187267 /nfs/dbraw/zinc/18/72/67/166187267.db2.gz ZYICUWSRNALBCM-UHFFFAOYSA-N 0 0 235.286 3.105 10 30 BGEERN N#Cc1ccc(NCc2ccncc2)cc1Cl ZINC000036964009 181124486 /nfs/dbraw/zinc/12/44/86/181124486.db2.gz PJKMTBOBTKTWDG-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN Cc1cc(C(C)(C)C)ccc1OCC#N ZINC000036965510 383923437 /nfs/dbraw/zinc/92/34/37/383923437.db2.gz XHXKZIILHMVIQP-UHFFFAOYSA-N 0 0 203.285 3.195 10 30 BGEERN N#Cc1cc(N[C@@H]2CCSC2)ccc1Cl ZINC000036972928 181091602 /nfs/dbraw/zinc/09/16/02/181091602.db2.gz CUTVNRUBPTVCEQ-SNVBAGLBSA-N 0 0 238.743 3.129 10 30 BGEERN N#Cc1cc(N[C@H]2CCSC2)ccc1Cl ZINC000036972930 181091939 /nfs/dbraw/zinc/09/19/39/181091939.db2.gz CUTVNRUBPTVCEQ-JTQLQIEISA-N 0 0 238.743 3.129 10 30 BGEERN CC[C@@H](C)Nc1ccc(Cl)c(C#N)c1 ZINC000036973176 361585544 /nfs/dbraw/zinc/58/55/44/361585544.db2.gz AYUZOBMWWYEUAJ-MRVPVSSYSA-N 0 0 208.692 3.422 10 30 BGEERN CC[C@H](C)Nc1ccc(Cl)c(C#N)c1 ZINC000036973178 361586878 /nfs/dbraw/zinc/58/68/78/361586878.db2.gz AYUZOBMWWYEUAJ-QMMMGPOBSA-N 0 0 208.692 3.422 10 30 BGEERN C[C@H](C#N)CSc1ccc(F)cc1F ZINC000036984902 347997457 /nfs/dbraw/zinc/99/74/57/347997457.db2.gz HHJZNFBEJKLGMZ-SSDOTTSWSA-N 0 0 213.252 3.217 10 30 BGEERN C[C@@H](C#N)CSc1ccc(F)cc1F ZINC000036984903 347997541 /nfs/dbraw/zinc/99/75/41/347997541.db2.gz HHJZNFBEJKLGMZ-ZETCQYMHSA-N 0 0 213.252 3.217 10 30 BGEERN C[C@H](C#N)CNc1ccc(C(F)(F)F)cc1 ZINC000036985022 176553614 /nfs/dbraw/zinc/55/36/14/176553614.db2.gz QCLKBRBSAZOQQS-MRVPVSSYSA-N 0 0 228.217 3.277 10 30 BGEERN CC(C)Oc1ccc(NC[C@@H](C)C#N)cc1 ZINC000036986699 167296983 /nfs/dbraw/zinc/29/69/83/167296983.db2.gz VPTLDLNFEXTNAG-NSHDSACASA-N 0 0 218.300 3.045 10 30 BGEERN CC(C)Oc1ccc(NC[C@H](C)C#N)cc1 ZINC000036986700 167297491 /nfs/dbraw/zinc/29/74/91/167297491.db2.gz VPTLDLNFEXTNAG-LLVKDONJSA-N 0 0 218.300 3.045 10 30 BGEERN CC[C@@H]1CCCCN1c1ccccc1C#N ZINC000037023834 132343464 /nfs/dbraw/zinc/34/34/64/132343464.db2.gz JWXHYJNBDCVNBF-CYBMUJFWSA-N 0 0 214.312 3.327 10 30 BGEERN CC[C@H]1CCCCN1c1ccccc1C#N ZINC000037023836 132343449 /nfs/dbraw/zinc/34/34/49/132343449.db2.gz JWXHYJNBDCVNBF-ZDUSSCGKSA-N 0 0 214.312 3.327 10 30 BGEERN CCCOc1ccc(C#N)c(C(F)(F)F)c1 ZINC000037025393 169316518 /nfs/dbraw/zinc/31/65/18/169316518.db2.gz YJRBZHBFZZIGBD-UHFFFAOYSA-N 0 0 229.201 3.366 10 30 BGEERN CC(C)Nc1ccc(C#N)cc1Br ZINC000037072339 361627913 /nfs/dbraw/zinc/62/79/13/361627913.db2.gz FYHBBKXGZVPXNS-UHFFFAOYSA-N 0 0 239.116 3.141 10 30 BGEERN CCCNc1ccc(C#N)cc1Br ZINC000037072379 361628010 /nfs/dbraw/zinc/62/80/10/361628010.db2.gz UPWVECYUJVQJAZ-UHFFFAOYSA-N 0 0 239.116 3.143 10 30 BGEERN CCCN(c1ccccc1C#N)C(C)C ZINC000037096306 169182921 /nfs/dbraw/zinc/18/29/21/169182921.db2.gz CYWCZHZQURUCEB-UHFFFAOYSA-N 0 0 202.301 3.183 10 30 BGEERN CCC[C@@H](C)CNc1ccc([N+](=O)[O-])cc1C#N ZINC000037131399 169360945 /nfs/dbraw/zinc/36/09/45/169360945.db2.gz FFAOMLRCJLDHCB-SNVBAGLBSA-N 0 0 247.298 3.315 10 30 BGEERN CCCSCCCOc1ccccc1C#N ZINC000037143711 169339554 /nfs/dbraw/zinc/33/95/54/169339554.db2.gz NOYKXWZHHKRAII-UHFFFAOYSA-N 0 0 235.352 3.470 10 30 BGEERN CC[C@@H]1CC[C@H](C#N)[C@H](n2ccnc2C)C1 ZINC000037147422 171046930 /nfs/dbraw/zinc/04/69/30/171046930.db2.gz GYIRGLNZJCBJGW-JHJVBQTASA-N 0 0 217.316 3.083 10 30 BGEERN CC[C@@H]1CC[C@@H](C#N)[C@H](n2ccnc2C)C1 ZINC000037147424 171027832 /nfs/dbraw/zinc/02/78/32/171027832.db2.gz GYIRGLNZJCBJGW-FRRDWIJNSA-N 0 0 217.316 3.083 10 30 BGEERN COc1ccc(S[C@@H]2CCC[C@@H]2C#N)cc1 ZINC000037155080 175174942 /nfs/dbraw/zinc/17/49/42/175174942.db2.gz SJTQNGJYQFZCNF-ZWNOBZJWSA-N 0 0 233.336 3.480 10 30 BGEERN COc1ccc(S[C@H]2CCC[C@@H]2C#N)cc1 ZINC000037155082 175175162 /nfs/dbraw/zinc/17/51/62/175175162.db2.gz SJTQNGJYQFZCNF-MFKMUULPSA-N 0 0 233.336 3.480 10 30 BGEERN COc1ccc(S[C@@H]2CCC[C@H]2C#N)cc1 ZINC000037155084 175175038 /nfs/dbraw/zinc/17/50/38/175175038.db2.gz SJTQNGJYQFZCNF-GXFFZTMASA-N 0 0 233.336 3.480 10 30 BGEERN COc1ccc(S[C@H]2CCC[C@H]2C#N)cc1 ZINC000037155086 175175259 /nfs/dbraw/zinc/17/52/59/175175259.db2.gz SJTQNGJYQFZCNF-GWCFXTLKSA-N 0 0 233.336 3.480 10 30 BGEERN N#C[C@H]1CCCCC[C@H]1Sc1nncs1 ZINC000037155720 181067607 /nfs/dbraw/zinc/06/76/07/181067607.db2.gz FAKJCRHUBYJUGY-RKDXNWHRSA-N 0 0 239.369 3.103 10 30 BGEERN N#C[C@H]1CCCCC[C@@H]1Sc1nncs1 ZINC000037155722 181067722 /nfs/dbraw/zinc/06/77/22/181067722.db2.gz FAKJCRHUBYJUGY-BDAKNGLRSA-N 0 0 239.369 3.103 10 30 BGEERN N#C[C@@H]1CCCCC[C@H]1Sc1nncs1 ZINC000037155724 181058698 /nfs/dbraw/zinc/05/86/98/181058698.db2.gz FAKJCRHUBYJUGY-DTWKUNHWSA-N 0 0 239.369 3.103 10 30 BGEERN N#C[C@@H]1CCCCC[C@@H]1Sc1nncs1 ZINC000037155726 181058350 /nfs/dbraw/zinc/05/83/50/181058350.db2.gz FAKJCRHUBYJUGY-IUCAKERBSA-N 0 0 239.369 3.103 10 30 BGEERN Cc1csc(S[C@@H]2CCC[C@@H]2C#N)n1 ZINC000037155800 348025399 /nfs/dbraw/zinc/02/53/99/348025399.db2.gz UWWMFHCOIXWROU-RKDXNWHRSA-N 0 0 224.354 3.236 10 30 BGEERN Cc1csc(S[C@H]2CCC[C@@H]2C#N)n1 ZINC000037155802 348025667 /nfs/dbraw/zinc/02/56/67/348025667.db2.gz UWWMFHCOIXWROU-BDAKNGLRSA-N 0 0 224.354 3.236 10 30 BGEERN Cc1csc(S[C@@H]2CCC[C@H]2C#N)n1 ZINC000037155804 348025426 /nfs/dbraw/zinc/02/54/26/348025426.db2.gz UWWMFHCOIXWROU-DTWKUNHWSA-N 0 0 224.354 3.236 10 30 BGEERN Cc1csc(S[C@H]2CCC[C@H]2C#N)n1 ZINC000037155806 348025522 /nfs/dbraw/zinc/02/55/22/348025522.db2.gz UWWMFHCOIXWROU-IUCAKERBSA-N 0 0 224.354 3.236 10 30 BGEERN CC[C@@H](C)CN(C)c1ccccc1C#N ZINC000037173610 170699977 /nfs/dbraw/zinc/69/99/77/170699977.db2.gz 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ZINC000037263342 188325345 /nfs/dbraw/zinc/32/53/45/188325345.db2.gz BYHCJFFSOGWMOE-UHFFFAOYSA-N 0 0 248.351 3.029 10 30 BGEERN CCN[C@@H](C#N)c1c(OC)ccc2ccccc21 ZINC000037290116 170137755 /nfs/dbraw/zinc/13/77/55/170137755.db2.gz RMOLGLBGQGMGBH-ZDUSSCGKSA-N 0 0 240.306 3.023 10 30 BGEERN CCN[C@H](C#N)c1c(OC)ccc2ccccc21 ZINC000037290117 170155962 /nfs/dbraw/zinc/15/59/62/170155962.db2.gz RMOLGLBGQGMGBH-CYBMUJFWSA-N 0 0 240.306 3.023 10 30 BGEERN CC[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(C)C ZINC000037316686 388260561 /nfs/dbraw/zinc/26/05/61/388260561.db2.gz KYKVDDAPCRPAGR-LBPRGKRZSA-N 0 0 247.298 3.313 10 30 BGEERN CC[C@@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(C)C ZINC000037316687 388260542 /nfs/dbraw/zinc/26/05/42/388260542.db2.gz KYKVDDAPCRPAGR-GFCCVEGCSA-N 0 0 247.298 3.313 10 30 BGEERN Cc1occc1C(=O)[C@H](C#N)c1ccccc1C ZINC000037344204 179316311 /nfs/dbraw/zinc/31/63/11/179316311.db2.gz VCJZKMNNNRIDPD-CQSZACIVSA-N 0 0 239.274 3.387 10 30 BGEERN Cc1occc1C(=O)[C@@H](C#N)c1ccccc1C ZINC000037344206 179333174 /nfs/dbraw/zinc/33/31/74/179333174.db2.gz VCJZKMNNNRIDPD-AWEZNQCLSA-N 0 0 239.274 3.387 10 30 BGEERN COc1ccc(C)cc1[C@@H](C#N)C(=O)CC(C)C ZINC000037345867 175078904 /nfs/dbraw/zinc/07/89/04/175078904.db2.gz SHJHQUBCIJKTQN-CYBMUJFWSA-N 0 0 245.322 3.226 10 30 BGEERN COc1ccc(C)cc1[C@H](C#N)C(=O)CC(C)C ZINC000037345869 175081177 /nfs/dbraw/zinc/08/11/77/175081177.db2.gz SHJHQUBCIJKTQN-ZDUSSCGKSA-N 0 0 245.322 3.226 10 30 BGEERN COc1ccccc1[C@@H](C#N)C(=O)C1CCCC1 ZINC000037346580 175343616 /nfs/dbraw/zinc/34/36/16/175343616.db2.gz QZARAXCVYKTPJV-CYBMUJFWSA-N 0 0 243.306 3.062 10 30 BGEERN COc1ccccc1[C@H](C#N)C(=O)C1CCCC1 ZINC000037346582 175349787 /nfs/dbraw/zinc/34/97/87/175349787.db2.gz QZARAXCVYKTPJV-ZDUSSCGKSA-N 0 0 243.306 3.062 10 30 BGEERN CCOc1ccc([C@H](C#N)C(=O)CC(C)C)cc1 ZINC000037347716 170562643 /nfs/dbraw/zinc/56/26/43/170562643.db2.gz GURNECQZFVWYAQ-AWEZNQCLSA-N 0 0 245.322 3.308 10 30 BGEERN COCCC(=O)[C@H](C#N)c1ccc(C(C)C)cc1 ZINC000037347871 174139295 /nfs/dbraw/zinc/13/92/95/174139295.db2.gz PXWDNUKYQVBEHH-CQSZACIVSA-N 0 0 245.322 3.023 10 30 BGEERN COCCC(=O)[C@@H](C#N)c1ccc(C(C)C)cc1 ZINC000037347873 174138466 /nfs/dbraw/zinc/13/84/66/174138466.db2.gz PXWDNUKYQVBEHH-AWEZNQCLSA-N 0 0 245.322 3.023 10 30 BGEERN N#CC1(N2CCCC2)CCCCCCC1 ZINC000037355519 181029967 /nfs/dbraw/zinc/02/99/67/181029967.db2.gz JBSQZYKXUUNCBT-UHFFFAOYSA-N 0 0 206.333 3.089 10 30 BGEERN N#C[C@H](c1cc(F)ccc1F)N1CCCCC1 ZINC000037356797 181066714 /nfs/dbraw/zinc/06/67/14/181066714.db2.gz OUIAUKYHPNBMKY-CYBMUJFWSA-N 0 0 236.265 3.015 10 30 BGEERN N#C[C@@H](c1cc(F)ccc1F)N1CCCCC1 ZINC000037356800 181056866 /nfs/dbraw/zinc/05/68/66/181056866.db2.gz OUIAUKYHPNBMKY-ZDUSSCGKSA-N 0 0 236.265 3.015 10 30 BGEERN N#C[C@H](c1ccc(F)c(F)c1)N1CCCCC1 ZINC000037356923 181066580 /nfs/dbraw/zinc/06/65/80/181066580.db2.gz CIOJXLYCZLPJTI-CYBMUJFWSA-N 0 0 236.265 3.015 10 30 BGEERN N#C[C@@H](c1ccc(F)c(F)c1)N1CCCCC1 ZINC000037356926 181057523 /nfs/dbraw/zinc/05/75/23/181057523.db2.gz CIOJXLYCZLPJTI-ZDUSSCGKSA-N 0 0 236.265 3.015 10 30 BGEERN Clc1ccc(OC[C@@H]2CO2)c2ccccc12 ZINC000037364343 180583755 /nfs/dbraw/zinc/58/37/55/180583755.db2.gz ROMPTBQYHBEQFU-VIFPVBQESA-N 0 0 234.682 3.271 10 30 BGEERN N#Cc1c(N)scc1C1CCCCC1 ZINC000037366955 363154514 /nfs/dbraw/zinc/15/45/14/363154514.db2.gz NULLHHGMHCJSJQ-UHFFFAOYSA-N 0 0 206.314 3.250 10 30 BGEERN N#Cc1ccccc1Cn1ccc2cc(N)ccc21 ZINC000037371626 388614834 /nfs/dbraw/zinc/61/48/34/388614834.db2.gz YXJRZLJWGDXFRM-UHFFFAOYSA-N 0 0 247.301 3.143 10 30 BGEERN N#Cc1ccc(Nc2cccc3cnccc32)nc1 ZINC000037372981 188105732 /nfs/dbraw/zinc/10/57/32/188105732.db2.gz MAWMQXXISBVKNA-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN N#Cc1cccnc1Nc1cccc2cnccc21 ZINC000037372983 181154036 /nfs/dbraw/zinc/15/40/36/181154036.db2.gz JDWMQJVQYDNDMF-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN N#CCNc1ccc(Br)cc1Cl ZINC000037392417 181043159 /nfs/dbraw/zinc/04/31/59/181043159.db2.gz HYNDIDHRBYDZAF-UHFFFAOYSA-N 0 0 245.507 3.038 10 30 BGEERN C[C@H](Nc1ccc(C#N)cc1F)c1ccco1 ZINC000037412636 364012572 /nfs/dbraw/zinc/01/25/72/364012572.db2.gz FDLQNIZFHBTMKL-VIFPVBQESA-N 0 0 230.242 3.463 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cc1F)c1ccco1 ZINC000037412638 175930050 /nfs/dbraw/zinc/93/00/50/175930050.db2.gz FDLQNIZFHBTMKL-SECBINFHSA-N 0 0 230.242 3.463 10 30 BGEERN N#Cc1ccccc1Oc1cccc(F)c1N ZINC000037420120 181150253 /nfs/dbraw/zinc/15/02/53/181150253.db2.gz OYQGHDPQDFVGFD-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN N#Cc1cccc(Oc2cccc(F)c2N)c1 ZINC000037420224 181143648 /nfs/dbraw/zinc/14/36/48/181143648.db2.gz UCDAEQDPXSJAOT-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN C=CCn1c2cccc(F)c2[nH]c1=S ZINC000037422938 348430588 /nfs/dbraw/zinc/43/05/88/348430588.db2.gz NMFAIRRMDJMQEP-UHFFFAOYSA-N 0 0 208.261 3.024 10 30 BGEERN CCN[C@@H](C#N)c1cc(Cl)cc(Cl)c1 ZINC000037425025 348425248 /nfs/dbraw/zinc/42/52/48/348425248.db2.gz NLJJTLAKKBXMAD-JTQLQIEISA-N 0 0 229.110 3.168 10 30 BGEERN CCN[C@H](C#N)c1cc(Cl)cc(Cl)c1 ZINC000037425026 348425273 /nfs/dbraw/zinc/42/52/73/348425273.db2.gz NLJJTLAKKBXMAD-SNVBAGLBSA-N 0 0 229.110 3.168 10 30 BGEERN CN(C)[C@@H](C#N)c1cc(Cl)cc(Cl)c1 ZINC000037425164 348425580 /nfs/dbraw/zinc/42/55/80/348425580.db2.gz ZCOFZVJUYAGPNW-JTQLQIEISA-N 0 0 229.110 3.120 10 30 BGEERN CN(C)[C@H](C#N)c1cc(Cl)cc(Cl)c1 ZINC000037425165 348425404 /nfs/dbraw/zinc/42/54/04/348425404.db2.gz ZCOFZVJUYAGPNW-SNVBAGLBSA-N 0 0 229.110 3.120 10 30 BGEERN N#Cc1ccccc1NCc1ccc(Cl)o1 ZINC000037488370 181149299 /nfs/dbraw/zinc/14/92/99/181149299.db2.gz LCEDZIJNKYXKIB-UHFFFAOYSA-N 0 0 232.670 3.417 10 30 BGEERN C=C(Cl)CNc1ccc(F)cc1F ZINC000037488503 348622373 /nfs/dbraw/zinc/62/23/73/348622373.db2.gz RQDMDEABQCVOMA-UHFFFAOYSA-N 0 0 203.619 3.129 10 30 BGEERN C=C(Cl)CNc1cc(F)ccc1F ZINC000037488505 348622369 /nfs/dbraw/zinc/62/23/69/348622369.db2.gz WWLGTGVKSFUIHP-UHFFFAOYSA-N 0 0 203.619 3.129 10 30 BGEERN C=C(Cl)CNc1c(F)cccc1F ZINC000037488512 348622560 /nfs/dbraw/zinc/62/25/60/348622560.db2.gz HNYANPZCHMTMBD-UHFFFAOYSA-N 0 0 203.619 3.129 10 30 BGEERN C=C(Cl)CNc1ccc(F)c(F)c1 ZINC000037488514 348622538 /nfs/dbraw/zinc/62/25/38/348622538.db2.gz CCHYMUFIBBYIIM-UHFFFAOYSA-N 0 0 203.619 3.129 10 30 BGEERN CC(C)[C@@H](C)Nc1ccc(C#N)cc1F ZINC000037507403 167385920 /nfs/dbraw/zinc/38/59/20/167385920.db2.gz XCBXXZUXQPZTRE-SECBINFHSA-N 0 0 206.264 3.154 10 30 BGEERN CC(C)[C@H](C)Nc1ccc(C#N)cc1F ZINC000037507404 188461022 /nfs/dbraw/zinc/46/10/22/188461022.db2.gz XCBXXZUXQPZTRE-VIFPVBQESA-N 0 0 206.264 3.154 10 30 BGEERN OCCC#Cc1ccc(Oc2ccccc2)cc1 ZINC000037543691 348635865 /nfs/dbraw/zinc/63/58/65/348635865.db2.gz JSANWMYDCMEDJJ-UHFFFAOYSA-N 0 0 238.286 3.213 10 30 BGEERN OCCC#Cc1ccc(-c2ccccc2)cc1 ZINC000037543695 344540819 /nfs/dbraw/zinc/54/08/19/344540819.db2.gz DAUUHDSUUBPBIR-UHFFFAOYSA-N 0 0 222.287 3.088 10 30 BGEERN OCCC#Cc1cccc(OC2CCCCC2)c1 ZINC000037544236 183042823 /nfs/dbraw/zinc/04/28/23/183042823.db2.gz RSMABBUHXAWMLU-UHFFFAOYSA-N 0 0 244.334 3.132 10 30 BGEERN CCOc1ccc(C#Cc2cccc(N)c2)cc1 ZINC000037547756 348846080 /nfs/dbraw/zinc/84/60/80/348846080.db2.gz IWKJJRHCJKZCNY-UHFFFAOYSA-N 0 0 237.302 3.067 10 30 BGEERN Cc1ccc(F)cc1C#Cc1cccc(N)c1 ZINC000037547764 344543463 /nfs/dbraw/zinc/54/34/63/344543463.db2.gz IQWSBAJGJGEABE-UHFFFAOYSA-N 0 0 225.266 3.116 10 30 BGEERN Cc1cc(F)ccc1C#Cc1cccc(N)c1 ZINC000037547778 348846175 /nfs/dbraw/zinc/84/61/75/348846175.db2.gz CGBCJYZTESFXMU-UHFFFAOYSA-N 0 0 225.266 3.116 10 30 BGEERN Cc1cc(C#Cc2cccc(N)c2)ccc1F ZINC000037547782 348846211 /nfs/dbraw/zinc/84/62/11/348846211.db2.gz NXPUAZXDHOWHBP-UHFFFAOYSA-N 0 0 225.266 3.116 10 30 BGEERN Cc1ccc(C)c(C#Cc2cccc(N)c2)c1 ZINC000037547789 348846020 /nfs/dbraw/zinc/84/60/20/348846020.db2.gz NZTRLOZXISLGNY-UHFFFAOYSA-N 0 0 221.303 3.285 10 30 BGEERN Cc1ccc(C#Cc2cccc(N)c2)c(C)c1 ZINC000037547833 348848148 /nfs/dbraw/zinc/84/81/48/348848148.db2.gz VMIQKSNHHDRUAW-UHFFFAOYSA-N 0 0 221.303 3.285 10 30 BGEERN CCc1ccc(C#Cc2cccc(N)c2)cc1 ZINC000037547852 348847906 /nfs/dbraw/zinc/84/79/06/348847906.db2.gz HJXWNLUGASXQEJ-UHFFFAOYSA-N 0 0 221.303 3.231 10 30 BGEERN Cc1ccc(C#Cc2cccc(N)c2)cc1C ZINC000037547860 348847891 /nfs/dbraw/zinc/84/78/91/348847891.db2.gz NRLOCPBMMUOIMX-UHFFFAOYSA-N 0 0 221.303 3.285 10 30 BGEERN CC(=O)/C(Br)=C/c1ccccc1 ZINC000037624939 188114200 /nfs/dbraw/zinc/11/42/00/188114200.db2.gz YSDOSGXTLQTTDC-YFHOEESVSA-N 0 0 225.085 3.011 10 30 BGEERN CO[C@H](/C(=N/O)c1ccccc1)c1ccccc1 ZINC000037638186 364367257 /nfs/dbraw/zinc/36/72/57/364367257.db2.gz XEOUBEWHLDKQKO-IDTYTIONSA-N 0 0 241.290 3.253 10 30 BGEERN CO[C@@H](/C(=N/O)c1ccccc1)c1ccccc1 ZINC000037638187 364366741 /nfs/dbraw/zinc/36/67/41/364366741.db2.gz XEOUBEWHLDKQKO-DPEHCCBOSA-N 0 0 241.290 3.253 10 30 BGEERN Nc1cccc(C#Cc2ccc(Cl)cc2)c1 ZINC000037653980 364436200 /nfs/dbraw/zinc/43/62/00/364436200.db2.gz QZHFCUQKCPUEBZ-UHFFFAOYSA-N 0 0 227.694 3.322 10 30 BGEERN Cc1nnc(S[C@@H]2CCCC[C@H]2C#N)s1 ZINC000037668973 180440057 /nfs/dbraw/zinc/44/00/57/180440057.db2.gz PNBKATHQZPPWGC-DTWKUNHWSA-N 0 0 239.369 3.021 10 30 BGEERN Cc1nnc(S[C@H]2CCCC[C@H]2C#N)s1 ZINC000037668974 180440416 /nfs/dbraw/zinc/44/04/16/180440416.db2.gz PNBKATHQZPPWGC-IUCAKERBSA-N 0 0 239.369 3.021 10 30 BGEERN C=C(Br)CNc1ccccc1OC ZINC000037680899 364517100 /nfs/dbraw/zinc/51/71/00/364517100.db2.gz NMSAHWBWJIRZDR-UHFFFAOYSA-N 0 0 242.116 3.016 10 30 BGEERN C=C(Br)CNc1cc(F)ccc1F ZINC000037680965 344527201 /nfs/dbraw/zinc/52/72/01/344527201.db2.gz SJBLQUFLIFIUJX-UHFFFAOYSA-N 0 0 248.070 3.285 10 30 BGEERN C=C(Br)CNc1ccc(F)c(F)c1 ZINC000037681044 364517093 /nfs/dbraw/zinc/51/70/93/364517093.db2.gz AHKHBLCEMYIGDW-UHFFFAOYSA-N 0 0 248.070 3.285 10 30 BGEERN C=C(Br)CNc1cccc(F)c1 ZINC000037681052 364517068 /nfs/dbraw/zinc/51/70/68/364517068.db2.gz JCGJJFNHEQTCIA-UHFFFAOYSA-N 0 0 230.080 3.146 10 30 BGEERN C=C(Br)CNc1ccc(F)cc1 ZINC000037681068 364517057 /nfs/dbraw/zinc/51/70/57/364517057.db2.gz JPWXHAAESCFIHW-UHFFFAOYSA-N 0 0 230.080 3.146 10 30 BGEERN C=C(Br)CNc1ccccc1F ZINC000037681076 364517006 /nfs/dbraw/zinc/51/70/06/364517006.db2.gz APHILXFCFGYWCY-UHFFFAOYSA-N 0 0 230.080 3.146 10 30 BGEERN C=C(Br)CNc1ccc(F)cc1F ZINC000037681092 364517090 /nfs/dbraw/zinc/51/70/90/364517090.db2.gz RFPHJFLVSNUIMH-UHFFFAOYSA-N 0 0 248.070 3.285 10 30 BGEERN C=C(Br)CNc1cc(F)ccc1C ZINC000037681096 364517564 /nfs/dbraw/zinc/51/75/64/364517564.db2.gz VKJWGEFINPLIIV-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN C=C(Br)CNc1ccc(C)c(F)c1 ZINC000037681102 364517322 /nfs/dbraw/zinc/51/73/22/364517322.db2.gz PIDXEFDKTDHAHM-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN C=C(Br)CNc1ccc(F)cc1C ZINC000037681114 344524784 /nfs/dbraw/zinc/52/47/84/344524784.db2.gz ICHJEDPBJIMAFB-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN C=C(Br)CNc1cc(F)cc(F)c1 ZINC000037681116 364517506 /nfs/dbraw/zinc/51/75/06/364517506.db2.gz WQCZEYDIOQPUBG-UHFFFAOYSA-N 0 0 248.070 3.285 10 30 BGEERN C=C(Cl)CNc1cc(F)cc(F)c1 ZINC000037681118 364517233 /nfs/dbraw/zinc/51/72/33/364517233.db2.gz HNRWYMGZERXADM-UHFFFAOYSA-N 0 0 203.619 3.129 10 30 BGEERN C=C(Br)CNc1ccccc1C ZINC000037681142 364517796 /nfs/dbraw/zinc/51/77/96/364517796.db2.gz CPDDQMWGMXPPTL-UHFFFAOYSA-N 0 0 226.117 3.316 10 30 BGEERN C=C(Br)CNc1ccc(C)cc1F ZINC000037681182 344544564 /nfs/dbraw/zinc/54/45/64/344544564.db2.gz CRQMKKFIGMFKSP-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN C=C(Br)CNc1cc(C)ccc1F ZINC000037681190 344545914 /nfs/dbraw/zinc/54/59/14/344545914.db2.gz WHEBAIBBWQDROH-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN C=C(Br)CNc1c(F)cccc1F ZINC000037681204 364518122 /nfs/dbraw/zinc/51/81/22/364518122.db2.gz JOLSLRMATAQNQT-UHFFFAOYSA-N 0 0 248.070 3.285 10 30 BGEERN C=C(Br)CSc1ccccc1N ZINC000037681559 188153104 /nfs/dbraw/zinc/15/31/04/188153104.db2.gz PYHPYSNIJPSHSV-UHFFFAOYSA-N 0 0 244.157 3.270 10 30 BGEERN C=C(Br)CSc1ccc(N)cc1 ZINC000037681576 388569182 /nfs/dbraw/zinc/56/91/82/388569182.db2.gz ZQPFHBWITHWTEE-UHFFFAOYSA-N 0 0 244.157 3.270 10 30 BGEERN N#Cc1ccc(NCCC2CCCC2)c(N)c1 ZINC000037741129 181119984 /nfs/dbraw/zinc/11/99/84/181119984.db2.gz FCSYNYWGMDSCFA-UHFFFAOYSA-N 0 0 229.327 3.133 10 30 BGEERN Cc1c(C)n(CCC2CCCC2)c(N)c1C#N ZINC000037741619 177555625 /nfs/dbraw/zinc/55/56/25/177555625.db2.gz BXGCRIMGNOUQFS-UHFFFAOYSA-N 0 0 231.343 3.139 10 30 BGEERN CC(C)Oc1ccc(C(=O)[C@@H](C)CC#N)cc1 ZINC000037742929 167290053 /nfs/dbraw/zinc/29/00/53/167290053.db2.gz CFQUKYKYHNUMCC-NSHDSACASA-N 0 0 231.295 3.206 10 30 BGEERN CC(C)Oc1ccc(C(=O)[C@H](C)CC#N)cc1 ZINC000037742930 167289909 /nfs/dbraw/zinc/28/99/09/167289909.db2.gz CFQUKYKYHNUMCC-LLVKDONJSA-N 0 0 231.295 3.206 10 30 BGEERN Cc1cc(C)cc(C#Cc2cccc(N)c2)c1 ZINC000037746281 364574210 /nfs/dbraw/zinc/57/42/10/364574210.db2.gz KBXGHBUYVAALTQ-UHFFFAOYSA-N 0 0 221.303 3.285 10 30 BGEERN Cc1csc(N[C@H](C)c2ccc(C#N)cc2)n1 ZINC000037749745 179790099 /nfs/dbraw/zinc/79/00/99/179790099.db2.gz IVYPISMCCCLWQQ-SNVBAGLBSA-N 0 0 243.335 3.496 10 30 BGEERN C/C(CCc1ccc(OCC(F)F)cc1)=N\O ZINC000037756075 188288090 /nfs/dbraw/zinc/28/80/90/188288090.db2.gz TYZNHEUQUUJFNG-OQLLNIDSSA-N 0 0 243.253 3.113 10 30 BGEERN N#Cc1cc(N)cnc1NC1CCCCCCC1 ZINC000037758879 181089018 /nfs/dbraw/zinc/08/90/18/181089018.db2.gz RTHSIOQDBFRBLH-UHFFFAOYSA-N 0 0 244.342 3.060 10 30 BGEERN C=CCNC(=O)c1ccc(N[C@H](C)C(C)C)cc1 ZINC000037783514 166393062 /nfs/dbraw/zinc/39/30/62/166393062.db2.gz WOSKQPYHYFZFCU-GFCCVEGCSA-N 0 0 246.354 3.059 10 30 BGEERN C=CCNC(=O)c1ccc(N[C@@H](C)C(C)C)cc1 ZINC000037783515 166393505 /nfs/dbraw/zinc/39/35/05/166393505.db2.gz WOSKQPYHYFZFCU-LBPRGKRZSA-N 0 0 246.354 3.059 10 30 BGEERN C=CCNC(=O)c1ccc(NC(CC)CC)cc1 ZINC000037783524 166393253 /nfs/dbraw/zinc/39/32/53/166393253.db2.gz AHOUFMCVMIKUOP-UHFFFAOYSA-N 0 0 246.354 3.203 10 30 BGEERN C=CCNC(=O)c1ccc(NCCC(C)C)cc1 ZINC000037783560 166392989 /nfs/dbraw/zinc/39/29/89/166392989.db2.gz CXYAPKOUSUVGFU-UHFFFAOYSA-N 0 0 246.354 3.060 10 30 BGEERN C=CCNC(=O)c1ccc(N[C@H](C)CCC)cc1 ZINC000037783578 166393187 /nfs/dbraw/zinc/39/31/87/166393187.db2.gz QKZRFAYWXVUUDZ-GFCCVEGCSA-N 0 0 246.354 3.203 10 30 BGEERN C=CCNC(=O)c1ccc(N[C@@H](C)CCC)cc1 ZINC000037783579 166393129 /nfs/dbraw/zinc/39/31/29/166393129.db2.gz QKZRFAYWXVUUDZ-LBPRGKRZSA-N 0 0 246.354 3.203 10 30 BGEERN C=CCNC(=O)c1ccc(NCCCCC)cc1 ZINC000037783643 166393577 /nfs/dbraw/zinc/39/35/77/166393577.db2.gz VZKNCMPEVMDODQ-UHFFFAOYSA-N 0 0 246.354 3.205 10 30 BGEERN C=CCN(C(=O)c1c[nH]c2ccccc21)C(C)C ZINC000037841802 166313186 /nfs/dbraw/zinc/31/31/86/166313186.db2.gz BLMLQPRDGMRLCP-UHFFFAOYSA-N 0 0 242.322 3.205 10 30 BGEERN N#C[C@@H](NCc1cccs1)c1ccccc1 ZINC000037855091 181057423 /nfs/dbraw/zinc/05/74/23/181057423.db2.gz VMVQRSANNFOLBS-CYBMUJFWSA-N 0 0 228.320 3.103 10 30 BGEERN N#C[C@H](NCc1cccs1)c1ccccc1 ZINC000037855092 181065580 /nfs/dbraw/zinc/06/55/80/181065580.db2.gz VMVQRSANNFOLBS-ZDUSSCGKSA-N 0 0 228.320 3.103 10 30 BGEERN CC(C)(C#N)Nc1cccc(Br)c1 ZINC000037856815 166503346 /nfs/dbraw/zinc/50/33/46/166503346.db2.gz UTAUNIGRVMFCDN-UHFFFAOYSA-N 0 0 239.116 3.163 10 30 BGEERN CSc1cccc(N[C@H](C)CC#N)c1 ZINC000037871102 175581578 /nfs/dbraw/zinc/58/15/78/175581578.db2.gz IDSINTNWDBJGKL-SECBINFHSA-N 0 0 206.314 3.123 10 30 BGEERN C[C@@H](CC#N)Nc1ccccc1C(F)(F)F ZINC000037871135 175638906 /nfs/dbraw/zinc/63/89/06/175638906.db2.gz RZMDSZTXROFJMR-QMMMGPOBSA-N 0 0 228.217 3.419 10 30 BGEERN CSc1ccc(N[C@@H](C)CC#N)cc1 ZINC000037871155 188115079 /nfs/dbraw/zinc/11/50/79/188115079.db2.gz YKQHCRYFCZFVRX-VIFPVBQESA-N 0 0 206.314 3.123 10 30 BGEERN CSc1ccc(N[C@H](C)CC#N)cc1 ZINC000037871156 350294852 /nfs/dbraw/zinc/29/48/52/350294852.db2.gz YKQHCRYFCZFVRX-SECBINFHSA-N 0 0 206.314 3.123 10 30 BGEERN Cc1ccc(N[C@@H](C)CC#N)c(Cl)c1 ZINC000037871331 350294605 /nfs/dbraw/zinc/29/46/05/350294605.db2.gz FXKLJASLFRYVDU-VIFPVBQESA-N 0 0 208.692 3.363 10 30 BGEERN Cc1ccc(N[C@H](C)CC#N)c(Cl)c1 ZINC000037871332 350294348 /nfs/dbraw/zinc/29/43/48/350294348.db2.gz FXKLJASLFRYVDU-SECBINFHSA-N 0 0 208.692 3.363 10 30 BGEERN C[C@@H](CC#N)Nc1cccc(Cl)c1F ZINC000037871335 175639020 /nfs/dbraw/zinc/63/90/20/175639020.db2.gz UIFXQPSPXNSWPN-ZETCQYMHSA-N 0 0 212.655 3.193 10 30 BGEERN C[C@H](CC#N)Nc1cccc(Cl)c1F ZINC000037871336 350294443 /nfs/dbraw/zinc/29/44/43/350294443.db2.gz UIFXQPSPXNSWPN-SSDOTTSWSA-N 0 0 212.655 3.193 10 30 BGEERN CC(C)Oc1ccc(N[C@@H](C)CC#N)cc1 ZINC000037871337 167297237 /nfs/dbraw/zinc/29/72/37/167297237.db2.gz RRMNWOTZWDGNJH-NSHDSACASA-N 0 0 218.300 3.188 10 30 BGEERN CC(C)Oc1ccc(N[C@H](C)CC#N)cc1 ZINC000037871338 167297342 /nfs/dbraw/zinc/29/73/42/167297342.db2.gz RRMNWOTZWDGNJH-LLVKDONJSA-N 0 0 218.300 3.188 10 30 BGEERN C[C@H](CC#N)Nc1cc(Cl)ccc1F ZINC000037871410 176596853 /nfs/dbraw/zinc/59/68/53/176596853.db2.gz YJFHSVUOEPKVIV-SSDOTTSWSA-N 0 0 212.655 3.193 10 30 BGEERN C[C@@H](Nc1ccc(C#N)c(Cl)c1)c1cc[nH]n1 ZINC000037907084 187425584 /nfs/dbraw/zinc/42/55/84/187425584.db2.gz PWQVPNVOCHCWDE-MRVPVSSYSA-N 0 0 246.701 3.108 10 30 BGEERN CCc1ncc(CNc2ccccc2C#N)s1 ZINC000037923763 172021101 /nfs/dbraw/zinc/02/11/01/172021101.db2.gz QOGZAMQPQPGLQG-UHFFFAOYSA-N 0 0 243.335 3.189 10 30 BGEERN CCC(C#N)(CC)c1ccccc1OC ZINC000037934409 168260879 /nfs/dbraw/zinc/26/08/79/168260879.db2.gz VWUUPAHHRLVQEC-UHFFFAOYSA-N 0 0 203.285 3.277 10 30 BGEERN COc1ccc(Cl)cc1C(C)(C)C#N ZINC000037934416 175120797 /nfs/dbraw/zinc/12/07/97/175120797.db2.gz YJLXBJITELWWHF-UHFFFAOYSA-N 0 0 209.676 3.150 10 30 BGEERN CCC(C#N)(CC)c1ccc2c(c1)OCCO2 ZINC000037934434 168261022 /nfs/dbraw/zinc/26/10/22/168261022.db2.gz YWAPVQXGCMPHQS-UHFFFAOYSA-N 0 0 231.295 3.039 10 30 BGEERN N#C[C@H](Cc1ccccc1)Nc1ccccc1 ZINC000037935274 181063509 /nfs/dbraw/zinc/06/35/09/181063509.db2.gz GJRRGBQJUYQPEV-HNNXBMFYSA-N 0 0 222.291 3.233 10 30 BGEERN N#C[C@@H](Cc1ccccc1)Nc1ccccc1 ZINC000037935275 181056012 /nfs/dbraw/zinc/05/60/12/181056012.db2.gz GJRRGBQJUYQPEV-OAHLLOKOSA-N 0 0 222.291 3.233 10 30 BGEERN N#Cc1cccc([C@H](C#N)Nc2ccccc2)c1 ZINC000037935296 187261148 /nfs/dbraw/zinc/26/11/48/187261148.db2.gz DYLVGFHQITXFAO-HNNXBMFYSA-N 0 0 233.274 3.235 10 30 BGEERN COc1ccccc1[C@@H](C#N)Nc1ccccc1 ZINC000037935311 175343755 /nfs/dbraw/zinc/34/37/55/175343755.db2.gz YIAJGQLXRYACCU-CQSZACIVSA-N 0 0 238.290 3.372 10 30 BGEERN COc1ccccc1[C@H](C#N)Nc1ccccc1 ZINC000037935312 175350666 /nfs/dbraw/zinc/35/06/66/175350666.db2.gz YIAJGQLXRYACCU-AWEZNQCLSA-N 0 0 238.290 3.372 10 30 BGEERN N#C[C@@]1(Nc2ccccc2)CCc2ccccc21 ZINC000037935322 181062340 /nfs/dbraw/zinc/06/23/40/181062340.db2.gz FJHYQELOQFBCKU-INIZCTEOSA-N 0 0 234.302 3.464 10 30 BGEERN N#C[C@]1(Nc2ccccc2)CCc2ccccc21 ZINC000037935323 181071592 /nfs/dbraw/zinc/07/15/92/181071592.db2.gz FJHYQELOQFBCKU-MRXNPFEDSA-N 0 0 234.302 3.464 10 30 BGEERN COc1cccc([C@@H](C#N)Nc2ccccc2)c1 ZINC000037935335 175285963 /nfs/dbraw/zinc/28/59/63/175285963.db2.gz HMGVHRXBIVAMLF-OAHLLOKOSA-N 0 0 238.290 3.372 10 30 BGEERN COc1cccc([C@H](C#N)Nc2ccccc2)c1 ZINC000037935336 175291827 /nfs/dbraw/zinc/29/18/27/175291827.db2.gz HMGVHRXBIVAMLF-HNNXBMFYSA-N 0 0 238.290 3.372 10 30 BGEERN N#CC1(Nc2ccccc2)Cc2ccccc2C1 ZINC000037935431 181030969 /nfs/dbraw/zinc/03/09/69/181030969.db2.gz BETIMCVKYZJCAO-UHFFFAOYSA-N 0 0 234.302 3.160 10 30 BGEERN Cc1ccc(N[C@H](C#N)c2cccc(O)c2)cc1 ZINC000037935586 178776071 /nfs/dbraw/zinc/77/60/71/178776071.db2.gz MLGDYDXJCJGPCS-OAHLLOKOSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1ccc(N[C@@H](C#N)c2cccnc2)cc1 ZINC000037935603 178769949 /nfs/dbraw/zinc/76/99/49/178769949.db2.gz CTHVBNDMDRBTLB-AWEZNQCLSA-N 0 0 223.279 3.067 10 30 BGEERN Cc1ccc(N[C@H](C#N)c2cccnc2)cc1 ZINC000037935604 178775605 /nfs/dbraw/zinc/77/56/05/178775605.db2.gz CTHVBNDMDRBTLB-CQSZACIVSA-N 0 0 223.279 3.067 10 30 BGEERN N#C[C@H](Cc1ccccc1)Nc1ccc(F)cc1 ZINC000037935774 181063607 /nfs/dbraw/zinc/06/36/07/181063607.db2.gz YFBPIBBDUPAHQF-HNNXBMFYSA-N 0 0 240.281 3.372 10 30 BGEERN N#C[C@@H](Cc1ccccc1)Nc1ccc(F)cc1 ZINC000037935775 181055562 /nfs/dbraw/zinc/05/55/62/181055562.db2.gz YFBPIBBDUPAHQF-OAHLLOKOSA-N 0 0 240.281 3.372 10 30 BGEERN N#C[C@@H](Nc1ccc(F)cc1)c1cccc(O)c1 ZINC000037935838 181057539 /nfs/dbraw/zinc/05/75/39/181057539.db2.gz HUWQRWDFHVCOAS-CQSZACIVSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@H](Nc1ccc(F)cc1)c1cccc(O)c1 ZINC000037935839 181065656 /nfs/dbraw/zinc/06/56/56/181065656.db2.gz HUWQRWDFHVCOAS-AWEZNQCLSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@@H](Nc1ccc(F)cc1)c1ccc(O)cc1 ZINC000037935840 181056943 /nfs/dbraw/zinc/05/69/43/181056943.db2.gz PCJOWSOHRCKYDU-CQSZACIVSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@H](Nc1ccc(F)cc1)c1ccc(O)cc1 ZINC000037935841 181066111 /nfs/dbraw/zinc/06/61/11/181066111.db2.gz PCJOWSOHRCKYDU-AWEZNQCLSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@H](Nc1ccc(F)cc1)[C@H]1CC=CCC1 ZINC000037935874 181066243 /nfs/dbraw/zinc/06/62/43/181066243.db2.gz GZAHXSNBNQRFQW-FZMZJTMJSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@H](Nc1ccc(F)cc1)[C@H]1CC=CCC1 ZINC000037935875 181056949 /nfs/dbraw/zinc/05/69/49/181056949.db2.gz GZAHXSNBNQRFQW-SMDDNHRTSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@H](Nc1ccc(F)cc1)[C@@H]1CC=CCC1 ZINC000037935876 181065695 /nfs/dbraw/zinc/06/56/95/181065695.db2.gz GZAHXSNBNQRFQW-RISCZKNCSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@H](Nc1ccc(F)cc1)[C@@H]1CC=CCC1 ZINC000037935877 181057471 /nfs/dbraw/zinc/05/74/71/181057471.db2.gz GZAHXSNBNQRFQW-BXUZGUMPSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@]1(Nc2ccc(Cl)cc2)CCSC1 ZINC000037935985 181063013 /nfs/dbraw/zinc/06/30/13/181063013.db2.gz OISNCDKVWKXNSW-NSHDSACASA-N 0 0 238.743 3.151 10 30 BGEERN N#C[C@]1(Nc2ccc(Cl)cc2)CCSC1 ZINC000037935986 181071485 /nfs/dbraw/zinc/07/14/85/181071485.db2.gz OISNCDKVWKXNSW-LLVKDONJSA-N 0 0 238.743 3.151 10 30 BGEERN N#C[C@@H](Nc1ccc(Cl)cc1)c1cccnc1 ZINC000037936101 181057579 /nfs/dbraw/zinc/05/75/79/181057579.db2.gz YWTHCGSKYSEGSY-CYBMUJFWSA-N 0 0 243.697 3.412 10 30 BGEERN N#C[C@H](Nc1ccc(Cl)cc1)c1cccnc1 ZINC000037936102 181065857 /nfs/dbraw/zinc/06/58/57/181065857.db2.gz YWTHCGSKYSEGSY-ZDUSSCGKSA-N 0 0 243.697 3.412 10 30 BGEERN N#CC1(Nc2ccc(Cl)cc2)CCC1 ZINC000037936161 343074886 /nfs/dbraw/zinc/07/48/86/343074886.db2.gz GNAAHTAHEHWNSX-UHFFFAOYSA-N 0 0 206.676 3.198 10 30 BGEERN CC[C@@H](C#N)Nc1ccc(Br)cc1 ZINC000037936360 350292937 /nfs/dbraw/zinc/29/29/37/350292937.db2.gz AXDGIHHTRFKELO-VIFPVBQESA-N 0 0 239.116 3.163 10 30 BGEERN CC[C@H](C#N)Nc1ccc(Br)cc1 ZINC000037936361 350292419 /nfs/dbraw/zinc/29/24/19/350292419.db2.gz AXDGIHHTRFKELO-SECBINFHSA-N 0 0 239.116 3.163 10 30 BGEERN CC[C@@](C#N)(Nc1ccc(OC)cc1)C(C)C ZINC000037936429 171161995 /nfs/dbraw/zinc/16/19/95/171161995.db2.gz RVTGDYJYVMAPSG-AWEZNQCLSA-N 0 0 232.327 3.435 10 30 BGEERN CC[C@H](C)[C@@](C)(C#N)Nc1ccc(OC)cc1 ZINC000037936431 171382254 /nfs/dbraw/zinc/38/22/54/171382254.db2.gz XYWUMVWLMOWQSO-SMDDNHRTSA-N 0 0 232.327 3.435 10 30 BGEERN COc1ccc(N[C@@H](C#N)c2ccsc2)cc1 ZINC000037936462 175153247 /nfs/dbraw/zinc/15/32/47/175153247.db2.gz PRMWYCLCSMGWRB-ZDUSSCGKSA-N 0 0 244.319 3.433 10 30 BGEERN COc1ccc(N[C@H](C#N)c2ccsc2)cc1 ZINC000037936463 175154573 /nfs/dbraw/zinc/15/45/73/175154573.db2.gz PRMWYCLCSMGWRB-CYBMUJFWSA-N 0 0 244.319 3.433 10 30 BGEERN COc1ccc(N[C@](C)(C#N)CC(C)C)cc1 ZINC000037936519 175155951 /nfs/dbraw/zinc/15/59/51/175155951.db2.gz BJDBMRXZHIESPL-AWEZNQCLSA-N 0 0 232.327 3.435 10 30 BGEERN COc1ccc(N[C@@](C)(C#N)CC(C)C)cc1 ZINC000037936520 175154916 /nfs/dbraw/zinc/15/49/16/175154916.db2.gz BJDBMRXZHIESPL-CQSZACIVSA-N 0 0 232.327 3.435 10 30 BGEERN COc1ccc(N[C@H](C#N)CC(C)C)cc1 ZINC000037936562 175154570 /nfs/dbraw/zinc/15/45/70/175154570.db2.gz AULNHOVOXGXRSR-LBPRGKRZSA-N 0 0 218.300 3.045 10 30 BGEERN COc1ccc(N[C@@H](C#N)CC(C)C)cc1 ZINC000037936563 175153344 /nfs/dbraw/zinc/15/33/44/175153344.db2.gz AULNHOVOXGXRSR-GFCCVEGCSA-N 0 0 218.300 3.045 10 30 BGEERN COc1ccc(N[C@@H](C#N)[C@H]2CC=CCC2)cc1 ZINC000037936580 175153624 /nfs/dbraw/zinc/15/36/24/175153624.db2.gz LPJPFQLPBYVPKV-WFASDCNBSA-N 0 0 242.322 3.356 10 30 BGEERN COc1ccc(N[C@H](C#N)[C@H]2CC=CCC2)cc1 ZINC000037936581 175154492 /nfs/dbraw/zinc/15/44/92/175154492.db2.gz LPJPFQLPBYVPKV-SWLSCSKDSA-N 0 0 242.322 3.356 10 30 BGEERN COc1ccc(N[C@@H](C#N)[C@@H]2CC=CCC2)cc1 ZINC000037936582 175153274 /nfs/dbraw/zinc/15/32/74/175153274.db2.gz LPJPFQLPBYVPKV-DOMZBBRYSA-N 0 0 242.322 3.356 10 30 BGEERN COc1ccc(N[C@H](C#N)[C@@H]2CC=CCC2)cc1 ZINC000037936583 175155066 /nfs/dbraw/zinc/15/50/66/175155066.db2.gz LPJPFQLPBYVPKV-IUODEOHRSA-N 0 0 242.322 3.356 10 30 BGEERN COc1ccc(N[C@@H](C#N)c2ccccc2)cc1 ZINC000037936594 175153252 /nfs/dbraw/zinc/15/32/52/175153252.db2.gz KDAAOICDROUTRO-HNNXBMFYSA-N 0 0 238.290 3.372 10 30 BGEERN COc1ccc(N[C@H](C#N)c2ccccc2)cc1 ZINC000037936595 175154825 /nfs/dbraw/zinc/15/48/25/175154825.db2.gz KDAAOICDROUTRO-OAHLLOKOSA-N 0 0 238.290 3.372 10 30 BGEERN Cc1cccc(N[C@@H](C#N)c2cccc(O)c2)c1 ZINC000037936784 179152171 /nfs/dbraw/zinc/15/21/71/179152171.db2.gz CXEYFFDKWCJFHG-HNNXBMFYSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1cccc(N[C@H](C#N)c2cccc(O)c2)c1 ZINC000037936785 179156071 /nfs/dbraw/zinc/15/60/71/179156071.db2.gz CXEYFFDKWCJFHG-OAHLLOKOSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1cccc(N[C@@H](C#N)c2ccc(O)cc2)c1 ZINC000037936786 179151285 /nfs/dbraw/zinc/15/12/85/179151285.db2.gz MKJYVEOPNXCZBP-HNNXBMFYSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1cccc(N[C@H](C#N)c2ccc(O)cc2)c1 ZINC000037936787 179156184 /nfs/dbraw/zinc/15/61/84/179156184.db2.gz MKJYVEOPNXCZBP-OAHLLOKOSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1cccc(N[C@H](C#N)CC(C)C)c1 ZINC000037936794 179155937 /nfs/dbraw/zinc/15/59/37/179155937.db2.gz UWIZWSBDHUEAOK-ZDUSSCGKSA-N 0 0 202.301 3.345 10 30 BGEERN Cc1cccc(N[C@@H](C#N)CC(C)C)c1 ZINC000037936795 179151796 /nfs/dbraw/zinc/15/17/96/179151796.db2.gz UWIZWSBDHUEAOK-CYBMUJFWSA-N 0 0 202.301 3.345 10 30 BGEERN Cc1cccc(N[C@@H](C#N)c2cccnc2)c1 ZINC000037936804 179151925 /nfs/dbraw/zinc/15/19/25/179151925.db2.gz BEDNBSDHECNCDO-AWEZNQCLSA-N 0 0 223.279 3.067 10 30 BGEERN Cc1cccc(N[C@H](C#N)c2cccnc2)c1 ZINC000037936805 179156078 /nfs/dbraw/zinc/15/60/78/179156078.db2.gz BEDNBSDHECNCDO-CQSZACIVSA-N 0 0 223.279 3.067 10 30 BGEERN N#C[C@H](Cc1ccccc1)Nc1cccc(F)c1 ZINC000037936979 181064104 /nfs/dbraw/zinc/06/41/04/181064104.db2.gz WVAWFHOLQKXRJA-HNNXBMFYSA-N 0 0 240.281 3.372 10 30 BGEERN N#C[C@@H](Cc1ccccc1)Nc1cccc(F)c1 ZINC000037936980 181055785 /nfs/dbraw/zinc/05/57/85/181055785.db2.gz WVAWFHOLQKXRJA-OAHLLOKOSA-N 0 0 240.281 3.372 10 30 BGEERN N#C[C@@H](Nc1cccc(F)c1)c1cccc(O)c1 ZINC000037937047 181056940 /nfs/dbraw/zinc/05/69/40/181056940.db2.gz RTDHXPDMGQYNMD-CQSZACIVSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@H](Nc1cccc(F)c1)c1cccc(O)c1 ZINC000037937048 181065734 /nfs/dbraw/zinc/06/57/34/181065734.db2.gz RTDHXPDMGQYNMD-AWEZNQCLSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@H](Nc1cccc(F)c1)c1ccc(O)cc1 ZINC000037937049 181066095 /nfs/dbraw/zinc/06/60/95/181066095.db2.gz LJQLOZZWDXMRTL-AWEZNQCLSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@@H](Nc1cccc(F)c1)c1ccc(O)cc1 ZINC000037937050 181057411 /nfs/dbraw/zinc/05/74/11/181057411.db2.gz LJQLOZZWDXMRTL-CQSZACIVSA-N 0 0 242.253 3.208 10 30 BGEERN CC(C)C[C@H](C#N)Nc1cccc(F)c1 ZINC000037937058 187592250 /nfs/dbraw/zinc/59/22/50/187592250.db2.gz WOJMDYPWMUYIPD-GFCCVEGCSA-N 0 0 206.264 3.176 10 30 BGEERN N#C[C@H](Nc1cccc(F)c1)[C@H]1CC=CCC1 ZINC000037937083 181066220 /nfs/dbraw/zinc/06/62/20/181066220.db2.gz APJZFSWMKBYWRW-FZMZJTMJSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@H](Nc1cccc(F)c1)[C@H]1CC=CCC1 ZINC000037937084 181057479 /nfs/dbraw/zinc/05/74/79/181057479.db2.gz APJZFSWMKBYWRW-SMDDNHRTSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@H](Nc1cccc(F)c1)[C@@H]1CC=CCC1 ZINC000037937085 181066351 /nfs/dbraw/zinc/06/63/51/181066351.db2.gz APJZFSWMKBYWRW-RISCZKNCSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@H](Nc1cccc(F)c1)[C@@H]1CC=CCC1 ZINC000037937086 181057019 /nfs/dbraw/zinc/05/70/19/181057019.db2.gz APJZFSWMKBYWRW-BXUZGUMPSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@]1(Nc2cccc(Cl)c2)CCSC1 ZINC000037937199 181062434 /nfs/dbraw/zinc/06/24/34/181062434.db2.gz QGESHTOSABOGAR-NSHDSACASA-N 0 0 238.743 3.151 10 30 BGEERN N#C[C@]1(Nc2cccc(Cl)c2)CCSC1 ZINC000037937200 181071583 /nfs/dbraw/zinc/07/15/83/181071583.db2.gz QGESHTOSABOGAR-LLVKDONJSA-N 0 0 238.743 3.151 10 30 BGEERN N#C[C@H](Nc1cccc(Cl)c1)c1cccnc1 ZINC000037937315 181066025 /nfs/dbraw/zinc/06/60/25/181066025.db2.gz YGDKPDASVOSKOP-ZDUSSCGKSA-N 0 0 243.697 3.412 10 30 BGEERN N#C[C@@H](Nc1cccc(Cl)c1)c1cccnc1 ZINC000037937316 181057428 /nfs/dbraw/zinc/05/74/28/181057428.db2.gz YGDKPDASVOSKOP-CYBMUJFWSA-N 0 0 243.697 3.412 10 30 BGEERN CCC[C@@H](C#N)Nc1cccc(Cl)c1 ZINC000037937341 343361605 /nfs/dbraw/zinc/36/16/05/343361605.db2.gz LIBXXSVRHWWCEV-NSHDSACASA-N 0 0 208.692 3.444 10 30 BGEERN CCC[C@H](C#N)Nc1cccc(Cl)c1 ZINC000037937342 350292942 /nfs/dbraw/zinc/29/29/42/350292942.db2.gz LIBXXSVRHWWCEV-LLVKDONJSA-N 0 0 208.692 3.444 10 30 BGEERN N#CC1(Nc2cccc(Cl)c2)CCC1 ZINC000037937381 350292535 /nfs/dbraw/zinc/29/25/35/350292535.db2.gz FWHWXFUKSTVXQW-UHFFFAOYSA-N 0 0 206.676 3.198 10 30 BGEERN CC[C@@H](C#N)Nc1cccc(Br)c1 ZINC000037937582 350292726 /nfs/dbraw/zinc/29/27/26/350292726.db2.gz WCEKNJXDWTYBEQ-VIFPVBQESA-N 0 0 239.116 3.163 10 30 BGEERN CC[C@H](C#N)Nc1cccc(Br)c1 ZINC000037937583 350292368 /nfs/dbraw/zinc/29/23/68/350292368.db2.gz WCEKNJXDWTYBEQ-SECBINFHSA-N 0 0 239.116 3.163 10 30 BGEERN CC[C@@](C#N)(Nc1cccc(OC)c1)C(C)C ZINC000037937653 171162337 /nfs/dbraw/zinc/16/23/37/171162337.db2.gz MGMSIRWQSUTWQK-AWEZNQCLSA-N 0 0 232.327 3.435 10 30 BGEERN CC[C@@H](C)[C@@](C)(C#N)Nc1cccc(OC)c1 ZINC000037937654 170784949 /nfs/dbraw/zinc/78/49/49/170784949.db2.gz NDSITXLKDKOTTH-BXUZGUMPSA-N 0 0 232.327 3.435 10 30 BGEERN CC[C@H](C)[C@@](C)(C#N)Nc1cccc(OC)c1 ZINC000037937655 171381933 /nfs/dbraw/zinc/38/19/33/171381933.db2.gz NDSITXLKDKOTTH-SMDDNHRTSA-N 0 0 232.327 3.435 10 30 BGEERN COc1cccc(NC2(C#N)CCCCC2)c1 ZINC000037937673 175278069 /nfs/dbraw/zinc/27/80/69/175278069.db2.gz KHAHHYWQOXORRI-UHFFFAOYSA-N 0 0 230.311 3.334 10 30 BGEERN COc1cccc(N[C@@H](C#N)c2ccsc2)c1 ZINC000037937687 175279484 /nfs/dbraw/zinc/27/94/84/175279484.db2.gz YQIZEJMAVPODLY-ZDUSSCGKSA-N 0 0 244.319 3.433 10 30 BGEERN COc1cccc(N[C@H](C#N)c2ccsc2)c1 ZINC000037937688 175280386 /nfs/dbraw/zinc/28/03/86/175280386.db2.gz YQIZEJMAVPODLY-CYBMUJFWSA-N 0 0 244.319 3.433 10 30 BGEERN COc1cccc(N[C@](C)(C#N)CC(C)C)c1 ZINC000037937744 175279787 /nfs/dbraw/zinc/27/97/87/175279787.db2.gz IQTZQUMGQFXCBZ-AWEZNQCLSA-N 0 0 232.327 3.435 10 30 BGEERN COc1cccc(N[C@@](C)(C#N)CC(C)C)c1 ZINC000037937745 175280063 /nfs/dbraw/zinc/28/00/63/175280063.db2.gz IQTZQUMGQFXCBZ-CQSZACIVSA-N 0 0 232.327 3.435 10 30 BGEERN COc1cccc(N[C@H](C#N)CC(C)C)c1 ZINC000037937789 175280370 /nfs/dbraw/zinc/28/03/70/175280370.db2.gz VUUWAMMVFAFODH-LBPRGKRZSA-N 0 0 218.300 3.045 10 30 BGEERN COc1cccc(N[C@@H](C#N)CC(C)C)c1 ZINC000037937790 175278828 /nfs/dbraw/zinc/27/88/28/175278828.db2.gz VUUWAMMVFAFODH-GFCCVEGCSA-N 0 0 218.300 3.045 10 30 BGEERN COc1cccc(N[C@@H](C#N)[C@H]2CC=CCC2)c1 ZINC000037937809 175278906 /nfs/dbraw/zinc/27/89/06/175278906.db2.gz BEPJMXTWFWCZSX-WFASDCNBSA-N 0 0 242.322 3.356 10 30 BGEERN COc1cccc(N[C@H](C#N)[C@H]2CC=CCC2)c1 ZINC000037937810 175280028 /nfs/dbraw/zinc/28/00/28/175280028.db2.gz BEPJMXTWFWCZSX-SWLSCSKDSA-N 0 0 242.322 3.356 10 30 BGEERN COc1cccc(N[C@@H](C#N)[C@@H]2CC=CCC2)c1 ZINC000037937811 175279529 /nfs/dbraw/zinc/27/95/29/175279529.db2.gz BEPJMXTWFWCZSX-DOMZBBRYSA-N 0 0 242.322 3.356 10 30 BGEERN COc1cccc(N[C@H](C#N)[C@@H]2CC=CCC2)c1 ZINC000037937812 175280376 /nfs/dbraw/zinc/28/03/76/175280376.db2.gz BEPJMXTWFWCZSX-IUODEOHRSA-N 0 0 242.322 3.356 10 30 BGEERN COc1cccc(N[C@@H](C#N)c2ccccc2)c1 ZINC000037937823 175279137 /nfs/dbraw/zinc/27/91/37/175279137.db2.gz QRHLVYPABLDGOM-HNNXBMFYSA-N 0 0 238.290 3.372 10 30 BGEERN COc1cccc(N[C@H](C#N)c2ccccc2)c1 ZINC000037937824 175280184 /nfs/dbraw/zinc/28/01/84/175280184.db2.gz QRHLVYPABLDGOM-OAHLLOKOSA-N 0 0 238.290 3.372 10 30 BGEERN Cc1ccccc1N[C@@H](C#N)c1cccc(O)c1 ZINC000037938008 179306228 /nfs/dbraw/zinc/30/62/28/179306228.db2.gz MUGPAPNSPAPXHL-HNNXBMFYSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1ccccc1N[C@H](C#N)c1cccc(O)c1 ZINC000037938009 179307417 /nfs/dbraw/zinc/30/74/17/179307417.db2.gz MUGPAPNSPAPXHL-OAHLLOKOSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1ccccc1N[C@@H](C#N)c1ccc(O)cc1 ZINC000037938010 179305874 /nfs/dbraw/zinc/30/58/74/179305874.db2.gz FOCNBHIBEDUKEY-HNNXBMFYSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1ccccc1N[C@H](C#N)c1ccc(O)cc1 ZINC000037938011 179306825 /nfs/dbraw/zinc/30/68/25/179306825.db2.gz FOCNBHIBEDUKEY-OAHLLOKOSA-N 0 0 238.290 3.377 10 30 BGEERN Cc1ccccc1N[C@H](C#N)CC(C)C ZINC000037938018 179307003 /nfs/dbraw/zinc/30/70/03/179307003.db2.gz RIDPWZLISYGZHA-LBPRGKRZSA-N 0 0 202.301 3.345 10 30 BGEERN Cc1ccccc1N[C@@H](C#N)CC(C)C ZINC000037938019 179306316 /nfs/dbraw/zinc/30/63/16/179306316.db2.gz RIDPWZLISYGZHA-GFCCVEGCSA-N 0 0 202.301 3.345 10 30 BGEERN Cc1ccccc1N[C@@H](C#N)c1cccnc1 ZINC000037938028 179305977 /nfs/dbraw/zinc/30/59/77/179305977.db2.gz VIUQQNSAYBTERV-AWEZNQCLSA-N 0 0 223.279 3.067 10 30 BGEERN Cc1ccccc1N[C@H](C#N)c1cccnc1 ZINC000037938029 179306576 /nfs/dbraw/zinc/30/65/76/179306576.db2.gz VIUQQNSAYBTERV-CQSZACIVSA-N 0 0 223.279 3.067 10 30 BGEERN Cc1ccccc1NC1(C#N)Cc2ccccc2C1 ZINC000037938104 179303516 /nfs/dbraw/zinc/30/35/16/179303516.db2.gz ANWDRHCNZJBGMC-UHFFFAOYSA-N 0 0 248.329 3.468 10 30 BGEERN N#C[C@@]1(Nc2ccccc2Cl)CCSC1 ZINC000037938156 181062420 /nfs/dbraw/zinc/06/24/20/181062420.db2.gz XYJXYXQYTHZCJU-NSHDSACASA-N 0 0 238.743 3.151 10 30 BGEERN N#C[C@]1(Nc2ccccc2Cl)CCSC1 ZINC000037938157 181071460 /nfs/dbraw/zinc/07/14/60/181071460.db2.gz XYJXYXQYTHZCJU-LLVKDONJSA-N 0 0 238.743 3.151 10 30 BGEERN N#C[C@H](Nc1ccccc1Cl)c1cccnc1 ZINC000037938268 181066938 /nfs/dbraw/zinc/06/69/38/181066938.db2.gz GYBUCPMGZUYYQC-ZDUSSCGKSA-N 0 0 243.697 3.412 10 30 BGEERN N#C[C@@H](Nc1ccccc1Cl)c1cccnc1 ZINC000037938269 181057356 /nfs/dbraw/zinc/05/73/56/181057356.db2.gz GYBUCPMGZUYYQC-CYBMUJFWSA-N 0 0 243.697 3.412 10 30 BGEERN N#CC1(Nc2ccccc2Cl)CCC1 ZINC000037938332 350292968 /nfs/dbraw/zinc/29/29/68/350292968.db2.gz DCZAFPGROYOYKX-UHFFFAOYSA-N 0 0 206.676 3.198 10 30 BGEERN CC(C)(C#N)Nc1ccccc1Br ZINC000037938417 350292866 /nfs/dbraw/zinc/29/28/66/350292866.db2.gz UCLPNFBHGSBUJM-UHFFFAOYSA-N 0 0 239.116 3.163 10 30 BGEERN CC[C@@](C#N)(Nc1ccccc1OC)C(C)C ZINC000037938599 171162919 /nfs/dbraw/zinc/16/29/19/171162919.db2.gz DWANBXWJEAGLKI-AWEZNQCLSA-N 0 0 232.327 3.435 10 30 BGEERN CC[C@H](C)[C@@](C)(C#N)Nc1ccccc1OC ZINC000037938601 171381793 /nfs/dbraw/zinc/38/17/93/171381793.db2.gz KCSZYDDGCBOBKP-SMDDNHRTSA-N 0 0 232.327 3.435 10 30 BGEERN COc1ccccc1N[C@@H](C#N)c1ccsc1 ZINC000037938632 175339125 /nfs/dbraw/zinc/33/91/25/175339125.db2.gz MLKGPCIFQGECPW-LBPRGKRZSA-N 0 0 244.319 3.433 10 30 BGEERN COc1ccccc1N[C@H](C#N)c1ccsc1 ZINC000037938633 175338911 /nfs/dbraw/zinc/33/89/11/175338911.db2.gz MLKGPCIFQGECPW-GFCCVEGCSA-N 0 0 244.319 3.433 10 30 BGEERN COc1ccccc1N[C@](C)(C#N)CC(C)C ZINC000037938687 175340236 /nfs/dbraw/zinc/34/02/36/175340236.db2.gz WSRUJVSXMRNXNX-AWEZNQCLSA-N 0 0 232.327 3.435 10 30 BGEERN COc1ccccc1N[C@@](C)(C#N)CC(C)C ZINC000037938688 175339038 /nfs/dbraw/zinc/33/90/38/175339038.db2.gz WSRUJVSXMRNXNX-CQSZACIVSA-N 0 0 232.327 3.435 10 30 BGEERN COc1ccccc1N[C@H](C#N)CC(C)C ZINC000037938730 175338941 /nfs/dbraw/zinc/33/89/41/175338941.db2.gz RRICSCZSPVZGNY-NSHDSACASA-N 0 0 218.300 3.045 10 30 BGEERN COc1ccccc1N[C@@H](C#N)CC(C)C ZINC000037938731 175339114 /nfs/dbraw/zinc/33/91/14/175339114.db2.gz RRICSCZSPVZGNY-LLVKDONJSA-N 0 0 218.300 3.045 10 30 BGEERN COc1ccccc1N[C@@H](C#N)[C@H]1CC=CCC1 ZINC000037938748 175338753 /nfs/dbraw/zinc/33/87/53/175338753.db2.gz YMTCABZKVCMDSA-JSGCOSHPSA-N 0 0 242.322 3.356 10 30 BGEERN COc1ccccc1N[C@H](C#N)[C@H]1CC=CCC1 ZINC000037938749 175338581 /nfs/dbraw/zinc/33/85/81/175338581.db2.gz YMTCABZKVCMDSA-GXTWGEPZSA-N 0 0 242.322 3.356 10 30 BGEERN COc1ccccc1N[C@@H](C#N)[C@@H]1CC=CCC1 ZINC000037938750 175338809 /nfs/dbraw/zinc/33/88/09/175338809.db2.gz YMTCABZKVCMDSA-OCCSQVGLSA-N 0 0 242.322 3.356 10 30 BGEERN COc1ccccc1N[C@H](C#N)[C@@H]1CC=CCC1 ZINC000037938751 175339185 /nfs/dbraw/zinc/33/91/85/175339185.db2.gz YMTCABZKVCMDSA-TZMCWYRMSA-N 0 0 242.322 3.356 10 30 BGEERN N#C[C@H](Nc1ccccc1F)c1cccc(O)c1 ZINC000037938951 181066970 /nfs/dbraw/zinc/06/69/70/181066970.db2.gz YCTUGXIUVLOBJB-AWEZNQCLSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@@H](Nc1ccccc1F)c1cccc(O)c1 ZINC000037938952 181057279 /nfs/dbraw/zinc/05/72/79/181057279.db2.gz YCTUGXIUVLOBJB-CQSZACIVSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@H](Nc1ccccc1F)c1ccc(O)cc1 ZINC000037938953 181066721 /nfs/dbraw/zinc/06/67/21/181066721.db2.gz JQRRYZKUZXXPPH-AWEZNQCLSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@@H](Nc1ccccc1F)c1ccc(O)cc1 ZINC000037938954 181057355 /nfs/dbraw/zinc/05/73/55/181057355.db2.gz JQRRYZKUZXXPPH-CQSZACIVSA-N 0 0 242.253 3.208 10 30 BGEERN N#C[C@H](Nc1ccccc1F)[C@H]1CC=CCC1 ZINC000037938987 181066674 /nfs/dbraw/zinc/06/66/74/181066674.db2.gz OAGFKNYFBREMAR-FZMZJTMJSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@H](Nc1ccccc1F)[C@H]1CC=CCC1 ZINC000037938988 181057296 /nfs/dbraw/zinc/05/72/96/181057296.db2.gz OAGFKNYFBREMAR-SMDDNHRTSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@H](Nc1ccccc1F)[C@@H]1CC=CCC1 ZINC000037938989 181066577 /nfs/dbraw/zinc/06/65/77/181066577.db2.gz OAGFKNYFBREMAR-RISCZKNCSA-N 0 0 230.286 3.486 10 30 BGEERN N#C[C@@H](Nc1ccccc1F)[C@@H]1CC=CCC1 ZINC000037938990 181057567 /nfs/dbraw/zinc/05/75/67/181057567.db2.gz OAGFKNYFBREMAR-BXUZGUMPSA-N 0 0 230.286 3.486 10 30 BGEERN CC(C)CN[C@]1(C#N)CCSc2ccccc21 ZINC000037939218 167014681 /nfs/dbraw/zinc/01/46/81/167014681.db2.gz UBWRVIJQINDOKB-AWEZNQCLSA-N 0 0 246.379 3.147 10 30 BGEERN CC(C)CN[C@@]1(C#N)CCSc2ccccc21 ZINC000037939219 167011098 /nfs/dbraw/zinc/01/10/98/167011098.db2.gz UBWRVIJQINDOKB-CQSZACIVSA-N 0 0 246.379 3.147 10 30 BGEERN CC(C)CN[C@]1(C#N)CCCCc2ccccc21 ZINC000037939226 167015474 /nfs/dbraw/zinc/01/54/74/167015474.db2.gz ZQCXLAOOJLXUEP-INIZCTEOSA-N 0 0 242.366 3.377 10 30 BGEERN CC(C)CN[C@@]1(C#N)CCCCc2ccccc21 ZINC000037939227 167011984 /nfs/dbraw/zinc/01/19/84/167011984.db2.gz ZQCXLAOOJLXUEP-MRXNPFEDSA-N 0 0 242.366 3.377 10 30 BGEERN N#C[C@H](NCc1ccccc1)c1ccsc1 ZINC000037939347 181065602 /nfs/dbraw/zinc/06/56/02/181065602.db2.gz XHNABORMDQLQRM-ZDUSSCGKSA-N 0 0 228.320 3.103 10 30 BGEERN N#C[C@@H](NCc1ccccc1)c1ccsc1 ZINC000037939348 181057438 /nfs/dbraw/zinc/05/74/38/181057438.db2.gz XHNABORMDQLQRM-CYBMUJFWSA-N 0 0 228.320 3.103 10 30 BGEERN C[C@@H]1CCCC[C@@]1(C#N)NCc1ccccc1 ZINC000037939360 176083138 /nfs/dbraw/zinc/08/31/38/176083138.db2.gz HTBKOAYNDWIQQB-HIFRSBDPSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@H]1CCCC[C@@]1(C#N)NCc1ccccc1 ZINC000037939361 177084418 /nfs/dbraw/zinc/08/44/18/177084418.db2.gz HTBKOAYNDWIQQB-ZFWWWQNUSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@@H]1CCCC[C@]1(C#N)NCc1ccccc1 ZINC000037939362 176090001 /nfs/dbraw/zinc/09/00/01/176090001.db2.gz HTBKOAYNDWIQQB-UKRRQHHQSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@H]1CCCC[C@]1(C#N)NCc1ccccc1 ZINC000037939363 177090376 /nfs/dbraw/zinc/09/03/76/177090376.db2.gz HTBKOAYNDWIQQB-DZGCQCFKSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@@H]1CCC[C@@](C#N)(NCc2ccccc2)C1 ZINC000037939372 176132469 /nfs/dbraw/zinc/13/24/69/176132469.db2.gz SHLYDXGQRHNDKH-UKRRQHHQSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@H]1CCC[C@@](C#N)(NCc2ccccc2)C1 ZINC000037939373 177127516 /nfs/dbraw/zinc/12/75/16/177127516.db2.gz SHLYDXGQRHNDKH-DZGCQCFKSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@@H]1CCC[C@](C#N)(NCc2ccccc2)C1 ZINC000037939374 176151533 /nfs/dbraw/zinc/15/15/33/176151533.db2.gz SHLYDXGQRHNDKH-HIFRSBDPSA-N 0 0 228.339 3.249 10 30 BGEERN C[C@H]1CCC[C@](C#N)(NCc2ccccc2)C1 ZINC000037939375 177143466 /nfs/dbraw/zinc/14/34/66/177143466.db2.gz SHLYDXGQRHNDKH-ZFWWWQNUSA-N 0 0 228.339 3.249 10 30 BGEERN N#C[C@H](NCc1ccccc1)C1CCCCC1 ZINC000037939376 181066088 /nfs/dbraw/zinc/06/60/88/181066088.db2.gz DIYJONJGCWLONQ-HNNXBMFYSA-N 0 0 228.339 3.249 10 30 BGEERN N#C[C@@H](NCc1ccccc1)C1CCCCC1 ZINC000037939377 181056860 /nfs/dbraw/zinc/05/68/60/181056860.db2.gz DIYJONJGCWLONQ-OAHLLOKOSA-N 0 0 228.339 3.249 10 30 BGEERN N#CC1(NCc2ccccc2)CCCCCC1 ZINC000037939400 181030618 /nfs/dbraw/zinc/03/06/18/181030618.db2.gz SBAWLBPCOLJXCS-UHFFFAOYSA-N 0 0 228.339 3.393 10 30 BGEERN N#C[C@@]1(NCc2ccccc2)CCc2ccccc21 ZINC000037939412 181062379 /nfs/dbraw/zinc/06/23/79/181062379.db2.gz OFEYGXVGSODCRT-KRWDZBQOSA-N 0 0 248.329 3.141 10 30 BGEERN N#C[C@]1(NCc2ccccc2)CCc2ccccc21 ZINC000037939413 181071595 /nfs/dbraw/zinc/07/15/95/181071595.db2.gz OFEYGXVGSODCRT-QGZVFWFLSA-N 0 0 248.329 3.141 10 30 BGEERN N#C[C@H](NCc1ccccc1)[C@H]1CC=CCC1 ZINC000037939443 181065912 /nfs/dbraw/zinc/06/59/12/181065912.db2.gz ZNKBFWWOOVDILY-GJZGRUSLSA-N 0 0 226.323 3.025 10 30 BGEERN N#C[C@@H](NCc1ccccc1)[C@H]1CC=CCC1 ZINC000037939444 181056892 /nfs/dbraw/zinc/05/68/92/181056892.db2.gz ZNKBFWWOOVDILY-LSDHHAIUSA-N 0 0 226.323 3.025 10 30 BGEERN N#C[C@H](NCc1ccccc1)[C@@H]1CC=CCC1 ZINC000037939445 181066128 /nfs/dbraw/zinc/06/61/28/181066128.db2.gz ZNKBFWWOOVDILY-CABCVRRESA-N 0 0 226.323 3.025 10 30 BGEERN N#C[C@@H](NCc1ccccc1)[C@@H]1CC=CCC1 ZINC000037939446 181057287 /nfs/dbraw/zinc/05/72/87/181057287.db2.gz ZNKBFWWOOVDILY-HUUCEWRRSA-N 0 0 226.323 3.025 10 30 BGEERN CC(C)CC[C@](C)(C#N)NCc1ccccc1 ZINC000037939450 166914845 /nfs/dbraw/zinc/91/48/45/166914845.db2.gz VUBYIRRQBRTVSE-OAHLLOKOSA-N 0 0 230.355 3.495 10 30 BGEERN N#CC1(NCc2cccs2)CCCCC1 ZINC000037939528 181030947 /nfs/dbraw/zinc/03/09/47/181030947.db2.gz OICMOYXTPMBCMV-UHFFFAOYSA-N 0 0 220.341 3.064 10 30 BGEERN N#C[C@@H](NCc1cccs1)c1cccc(F)c1 ZINC000037939536 181057117 /nfs/dbraw/zinc/05/71/17/181057117.db2.gz CCDOBRJJYMTRRN-CYBMUJFWSA-N 0 0 246.310 3.242 10 30 BGEERN N#C[C@H](NCc1cccs1)c1cccc(F)c1 ZINC000037939537 181065654 /nfs/dbraw/zinc/06/56/54/181065654.db2.gz CCDOBRJJYMTRRN-ZDUSSCGKSA-N 0 0 246.310 3.242 10 30 BGEERN Cc1cccc([C@@H](C#N)NCc2cccs2)c1 ZINC000037939542 179178495 /nfs/dbraw/zinc/17/84/95/179178495.db2.gz VIODUGYZTUIMDW-CQSZACIVSA-N 0 0 242.347 3.411 10 30 BGEERN Cc1cccc([C@H](C#N)NCc2cccs2)c1 ZINC000037939543 179191342 /nfs/dbraw/zinc/19/13/42/179191342.db2.gz VIODUGYZTUIMDW-AWEZNQCLSA-N 0 0 242.347 3.411 10 30 BGEERN N#C[C@H](NCc1cccs1)c1ccsc1 ZINC000037939545 181065609 /nfs/dbraw/zinc/06/56/09/181065609.db2.gz IBHFDLYNRSQWDV-NSHDSACASA-N 0 0 234.349 3.164 10 30 BGEERN N#C[C@@H](NCc1cccs1)c1ccsc1 ZINC000037939546 181057442 /nfs/dbraw/zinc/05/74/42/181057442.db2.gz IBHFDLYNRSQWDV-LLVKDONJSA-N 0 0 234.349 3.164 10 30 BGEERN Cc1ccccc1[C@@H](C#N)NCc1cccs1 ZINC000037939640 179315624 /nfs/dbraw/zinc/31/56/24/179315624.db2.gz XFDYAHSHEYWTFF-CQSZACIVSA-N 0 0 242.347 3.411 10 30 BGEERN Cc1ccccc1[C@H](C#N)NCc1cccs1 ZINC000037939641 179332785 /nfs/dbraw/zinc/33/27/85/179332785.db2.gz XFDYAHSHEYWTFF-AWEZNQCLSA-N 0 0 242.347 3.411 10 30 BGEERN Cc1ccc([C@@H](C#N)NCc2cccs2)cc1 ZINC000037939644 178831194 /nfs/dbraw/zinc/83/11/94/178831194.db2.gz LJOQCBOODULZEI-CQSZACIVSA-N 0 0 242.347 3.411 10 30 BGEERN Cc1ccc([C@H](C#N)NCc2cccs2)cc1 ZINC000037939645 178882398 /nfs/dbraw/zinc/88/23/98/178882398.db2.gz LJOQCBOODULZEI-AWEZNQCLSA-N 0 0 242.347 3.411 10 30 BGEERN N#C[C@H](NCc1cccs1)[C@H]1CC=CCC1 ZINC000037939704 181065718 /nfs/dbraw/zinc/06/57/18/181065718.db2.gz GSGAGHMBVYHPHZ-AAEUAGOBSA-N 0 0 232.352 3.086 10 30 BGEERN N#C[C@@H](NCc1cccs1)[C@H]1CC=CCC1 ZINC000037939705 181057447 /nfs/dbraw/zinc/05/74/47/181057447.db2.gz GSGAGHMBVYHPHZ-WCQYABFASA-N 0 0 232.352 3.086 10 30 BGEERN N#C[C@H](NCc1cccs1)[C@@H]1CC=CCC1 ZINC000037939706 181065552 /nfs/dbraw/zinc/06/55/52/181065552.db2.gz GSGAGHMBVYHPHZ-YPMHNXCESA-N 0 0 232.352 3.086 10 30 BGEERN N#C[C@@H](NCc1cccs1)[C@@H]1CC=CCC1 ZINC000037939707 181057332 /nfs/dbraw/zinc/05/73/32/181057332.db2.gz GSGAGHMBVYHPHZ-DGCLKSJQSA-N 0 0 232.352 3.086 10 30 BGEERN N#C[C@@H](NCc1cccs1)c1ccccc1F ZINC000037939714 181057176 /nfs/dbraw/zinc/05/71/76/181057176.db2.gz UITGGGIQHZYXRB-CYBMUJFWSA-N 0 0 246.310 3.242 10 30 BGEERN N#C[C@H](NCc1cccs1)c1ccccc1F ZINC000037939715 181066293 /nfs/dbraw/zinc/06/62/93/181066293.db2.gz UITGGGIQHZYXRB-ZDUSSCGKSA-N 0 0 246.310 3.242 10 30 BGEERN Cc1cc(C)c([C@H](C#N)NCC2CC2)c(C)c1 ZINC000037946728 177873995 /nfs/dbraw/zinc/87/39/95/177873995.db2.gz AJMQWEKGIKHZER-AWEZNQCLSA-N 0 0 228.339 3.176 10 30 BGEERN CC(C)(C)[C@H]1CCCC[C@@]1(C#N)NCC1CC1 ZINC000037946743 187262131 /nfs/dbraw/zinc/26/21/31/187262131.db2.gz MPVXPCZGMUXICC-HIFRSBDPSA-N 0 0 234.387 3.485 10 30 BGEERN CC(C)(C)[C@H]1CCCC[C@]1(C#N)NCC1CC1 ZINC000037946745 187262025 /nfs/dbraw/zinc/26/20/25/187262025.db2.gz MPVXPCZGMUXICC-UKRRQHHQSA-N 0 0 234.387 3.485 10 30 BGEERN N#C[C@@H](NCC1CC1)c1ccc2ccccc2c1 ZINC000037946758 187262189 /nfs/dbraw/zinc/26/21/89/187262189.db2.gz WOSOXQYWKUDYRB-MRXNPFEDSA-N 0 0 236.318 3.404 10 30 BGEERN N#C[C@H](NCC1CC1)c1ccc2ccccc2c1 ZINC000037946759 181065832 /nfs/dbraw/zinc/06/58/32/181065832.db2.gz WOSOXQYWKUDYRB-INIZCTEOSA-N 0 0 236.318 3.404 10 30 BGEERN CC(C)[C@H]1CC[C@@H](C)C[C@]1(C#N)NCC1CC1 ZINC000037946776 187262021 /nfs/dbraw/zinc/26/20/21/187262021.db2.gz LEJGDXCLGLSORH-BPLDGKMQSA-N 0 0 234.387 3.341 10 30 BGEERN N#C[C@H](NCC1CC1)c1cccc2ccccc21 ZINC000037946840 181066352 /nfs/dbraw/zinc/06/63/52/181066352.db2.gz ULQMBLODGMIMON-INIZCTEOSA-N 0 0 236.318 3.404 10 30 BGEERN N#C[C@]1(NCC2CC2)CCCCc2ccccc21 ZINC000037946890 187261766 /nfs/dbraw/zinc/26/17/66/187261766.db2.gz UNLDUMDVVJMNAS-MRXNPFEDSA-N 0 0 240.350 3.131 10 30 BGEERN N#C[C@H](NC1CCCC1)c1c(F)cccc1F ZINC000037968391 181065792 /nfs/dbraw/zinc/06/57/92/181065792.db2.gz HKSCYQJPNRSJOH-LBPRGKRZSA-N 0 0 236.265 3.062 10 30 BGEERN N#C[C@H](NC1CCCC1)c1ccc(F)c(F)c1 ZINC000037968393 181065867 /nfs/dbraw/zinc/06/58/67/181065867.db2.gz KUDSCIWVIHAOAW-ZDUSSCGKSA-N 0 0 236.265 3.062 10 30 BGEERN N#CC1(NC2CCCC2)CCCCCC1 ZINC000037968453 181030626 /nfs/dbraw/zinc/03/06/26/181030626.db2.gz YURAKSGILMXIMX-UHFFFAOYSA-N 0 0 206.333 3.135 10 30 BGEERN N#C[C@@H](NC1CCCC1)c1ccc(F)cc1F ZINC000037968456 187261607 /nfs/dbraw/zinc/26/16/07/187261607.db2.gz YVKIVUMDMFRZPD-CYBMUJFWSA-N 0 0 236.265 3.062 10 30 BGEERN N#C[C@H](NC1CCCC1)c1ccc(F)cc1F ZINC000037968457 181066316 /nfs/dbraw/zinc/06/63/16/181066316.db2.gz YVKIVUMDMFRZPD-ZDUSSCGKSA-N 0 0 236.265 3.062 10 30 BGEERN N#C[C@]1(NC2CCCC2)CCCc2ccccc21 ZINC000037968529 188115502 /nfs/dbraw/zinc/11/55/02/188115502.db2.gz UVBGCFALUZPJCN-MRXNPFEDSA-N 0 0 240.350 3.274 10 30 BGEERN Cc1cc([C@@H](C#N)NC2CCCC2)cc(C)c1O ZINC000037968534 178219773 /nfs/dbraw/zinc/21/97/73/178219773.db2.gz YKJYPVCJXGFUQS-CQSZACIVSA-N 0 0 244.338 3.106 10 30 BGEERN Cc1cc([C@H](C#N)NC2CCCC2)cc(C)c1O ZINC000037968535 178244688 /nfs/dbraw/zinc/24/46/88/178244688.db2.gz YKJYPVCJXGFUQS-AWEZNQCLSA-N 0 0 244.338 3.106 10 30 BGEERN N#C[C@@H](NC1CCCC1)c1cc(F)ccc1F ZINC000037968561 187771765 /nfs/dbraw/zinc/77/17/65/187771765.db2.gz OTXLBHWCTSMLEB-CYBMUJFWSA-N 0 0 236.265 3.062 10 30 BGEERN N#C[C@H](NC1CCCC1)c1cc(F)ccc1F ZINC000037968562 181066021 /nfs/dbraw/zinc/06/60/21/181066021.db2.gz OTXLBHWCTSMLEB-ZDUSSCGKSA-N 0 0 236.265 3.062 10 30 BGEERN CC[C@@](C#N)(NC1CCCCC1)C(C)C ZINC000037969181 171162400 /nfs/dbraw/zinc/16/24/00/171162400.db2.gz NXKCOSGFIQYHGZ-ZDUSSCGKSA-N 0 0 208.349 3.237 10 30 BGEERN CC[C@H](C)[C@@](C)(C#N)NC1CCCCC1 ZINC000037969185 171381816 /nfs/dbraw/zinc/38/18/16/171381816.db2.gz VEUQZMZNWFTEQG-WCQYABFASA-N 0 0 208.349 3.237 10 30 BGEERN N#C[C@H](NC1CCCCC1)c1cccc(F)c1 ZINC000037969233 181066228 /nfs/dbraw/zinc/06/62/28/181066228.db2.gz LXILDTRRGIYAQS-AWEZNQCLSA-N 0 0 232.302 3.313 10 30 BGEERN N#C[C@H](NC1CCCCC1)c1ccsc1 ZINC000037969248 181066000 /nfs/dbraw/zinc/06/60/00/181066000.db2.gz PJNSVJNQXUDVNA-LBPRGKRZSA-N 0 0 220.341 3.235 10 30 BGEERN C[C@@H]1CCCC[C@@]1(C#N)NC1CCCCC1 ZINC000037969269 176083966 /nfs/dbraw/zinc/08/39/66/176083966.db2.gz DFLXQTKZKSRTLB-OCCSQVGLSA-N 0 0 220.360 3.381 10 30 BGEERN C[C@H]1CCCC[C@@]1(C#N)NC1CCCCC1 ZINC000037969270 177084202 /nfs/dbraw/zinc/08/42/02/177084202.db2.gz DFLXQTKZKSRTLB-JSGCOSHPSA-N 0 0 220.360 3.381 10 30 BGEERN C[C@@H]1CCCC[C@]1(C#N)NC1CCCCC1 ZINC000037969271 176090639 /nfs/dbraw/zinc/09/06/39/176090639.db2.gz DFLXQTKZKSRTLB-TZMCWYRMSA-N 0 0 220.360 3.381 10 30 BGEERN C[C@H]1CCCC[C@]1(C#N)NC1CCCCC1 ZINC000037969272 177090426 /nfs/dbraw/zinc/09/04/26/177090426.db2.gz DFLXQTKZKSRTLB-GXTWGEPZSA-N 0 0 220.360 3.381 10 30 BGEERN C[C@@H]1CCC[C@@](C#N)(NC2CCCCC2)C1 ZINC000037969292 176133220 /nfs/dbraw/zinc/13/32/20/176133220.db2.gz ZOTKELXNBFCAGP-TZMCWYRMSA-N 0 0 220.360 3.381 10 30 BGEERN C[C@H]1CCC[C@@](C#N)(NC2CCCCC2)C1 ZINC000037969293 177127436 /nfs/dbraw/zinc/12/74/36/177127436.db2.gz ZOTKELXNBFCAGP-GXTWGEPZSA-N 0 0 220.360 3.381 10 30 BGEERN C[C@@H]1CCC[C@](C#N)(NC2CCCCC2)C1 ZINC000037969294 176151332 /nfs/dbraw/zinc/15/13/32/176151332.db2.gz ZOTKELXNBFCAGP-OCCSQVGLSA-N 0 0 220.360 3.381 10 30 BGEERN C[C@H]1CCC[C@](C#N)(NC2CCCCC2)C1 ZINC000037969295 177143929 /nfs/dbraw/zinc/14/39/29/177143929.db2.gz ZOTKELXNBFCAGP-JSGCOSHPSA-N 0 0 220.360 3.381 10 30 BGEERN N#C[C@H](NC1CCCCC1)C1CCCCC1 ZINC000037969299 181065581 /nfs/dbraw/zinc/06/55/81/181065581.db2.gz DUFQODOMUWQYIY-AWEZNQCLSA-N 0 0 220.360 3.381 10 30 BGEERN N#C[C@H](Cc1ccccc1)NC1CCCCC1 ZINC000037969321 181064122 /nfs/dbraw/zinc/06/41/22/181064122.db2.gz NHZPZXHMDDTNNA-HNNXBMFYSA-N 0 0 228.339 3.044 10 30 BGEERN N#C[C@@H](Cc1ccccc1)NC1CCCCC1 ZINC000037969322 181055282 /nfs/dbraw/zinc/05/52/82/181055282.db2.gz NHZPZXHMDDTNNA-OAHLLOKOSA-N 0 0 228.339 3.044 10 30 BGEERN N#Cc1cccc([C@@H](C#N)NC2CCCCC2)c1 ZINC000037969343 187941405 /nfs/dbraw/zinc/94/14/05/187941405.db2.gz NFHXZVHJODOXMR-OAHLLOKOSA-N 0 0 239.322 3.045 10 30 BGEERN N#C[C@]1(NC2CCCCC2)CCc2ccccc21 ZINC000037969379 188115955 /nfs/dbraw/zinc/11/59/55/188115955.db2.gz QXWMPTVQELHZBG-MRXNPFEDSA-N 0 0 240.350 3.274 10 30 BGEERN N#Cc1ccc([C@@H](C#N)NC2CCCCC2)cc1 ZINC000037969382 181130629 /nfs/dbraw/zinc/13/06/29/181130629.db2.gz OVJHCANVGWHEIC-OAHLLOKOSA-N 0 0 239.322 3.045 10 30 BGEERN N#Cc1ccc([C@H](C#N)NC2CCCCC2)cc1 ZINC000037969383 181129990 /nfs/dbraw/zinc/12/99/90/181129990.db2.gz OVJHCANVGWHEIC-HNNXBMFYSA-N 0 0 239.322 3.045 10 30 BGEERN N#C[C@H](NC1CCCCC1)[C@H]1CC=CCC1 ZINC000037969455 181065978 /nfs/dbraw/zinc/06/59/78/181065978.db2.gz WYQDRANOGAEVCS-JSGCOSHPSA-N 0 0 218.344 3.157 10 30 BGEERN N#C[C@H](NC1CCCCC1)[C@@H]1CC=CCC1 ZINC000037969457 181065726 /nfs/dbraw/zinc/06/57/26/181065726.db2.gz WYQDRANOGAEVCS-OCCSQVGLSA-N 0 0 218.344 3.157 10 30 BGEERN N#C[C@@H](NC1CCCCCC1)c1cccc(O)c1 ZINC000037970197 187771648 /nfs/dbraw/zinc/77/16/48/187771648.db2.gz VAEKUFNNNUJIBO-OAHLLOKOSA-N 0 0 244.338 3.269 10 30 BGEERN N#C[C@H](NC1CCCCCC1)c1cccc(O)c1 ZINC000037970198 181066313 /nfs/dbraw/zinc/06/63/13/181066313.db2.gz VAEKUFNNNUJIBO-HNNXBMFYSA-N 0 0 244.338 3.269 10 30 BGEERN N#C[C@@H](NC1CCCCCC1)c1ccc(O)cc1 ZINC000037970201 187262142 /nfs/dbraw/zinc/26/21/42/187262142.db2.gz QWVIMXHUGSBVFV-OAHLLOKOSA-N 0 0 244.338 3.269 10 30 BGEERN N#C[C@H](NC1CCCCCC1)c1ccc(O)cc1 ZINC000037970202 181065571 /nfs/dbraw/zinc/06/55/71/181065571.db2.gz QWVIMXHUGSBVFV-HNNXBMFYSA-N 0 0 244.338 3.269 10 30 BGEERN CCC(C#N)(CC)NC1CCCCCC1 ZINC000037970247 168260941 /nfs/dbraw/zinc/26/09/41/168260941.db2.gz DVHMZSCUXNJJOP-UHFFFAOYSA-N 0 0 208.349 3.381 10 30 BGEERN CCC[C@](C)(C#N)NC1CCCCCC1 ZINC000037970271 169541942 /nfs/dbraw/zinc/54/19/42/169541942.db2.gz MKDROPDIGNCMEO-CYBMUJFWSA-N 0 0 208.349 3.381 10 30 BGEERN CCCC1CCC(C#N)(NCC(F)(F)F)CC1 ZINC000037970795 168605549 /nfs/dbraw/zinc/60/55/49/168605549.db2.gz KUWWDLRMRXLUNZ-UHFFFAOYSA-N 0 0 248.292 3.391 10 30 BGEERN CCCCCC[C@](C)(C#N)NCC(F)(F)F ZINC000037970814 168680310 /nfs/dbraw/zinc/68/03/10/168680310.db2.gz CQDYPSPTOYVPDB-SNVBAGLBSA-N 0 0 236.281 3.391 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@@](C#N)(NCC(F)(F)F)C1 ZINC000037970833 176052107 /nfs/dbraw/zinc/05/21/07/176052107.db2.gz QYLMCPXQDDRWOI-KOLCDFICSA-N 0 0 248.292 3.247 10 30 BGEERN C[C@H]1CC(C)(C)C[C@@](C#N)(NCC(F)(F)F)C1 ZINC000037970834 177063669 /nfs/dbraw/zinc/06/36/69/177063669.db2.gz QYLMCPXQDDRWOI-ONGXEEELSA-N 0 0 248.292 3.247 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@](C#N)(NCC(F)(F)F)C1 ZINC000037970835 176052119 /nfs/dbraw/zinc/05/21/19/176052119.db2.gz QYLMCPXQDDRWOI-MWLCHTKSSA-N 0 0 248.292 3.247 10 30 BGEERN C[C@H]1CC(C)(C)C[C@](C#N)(NCC(F)(F)F)C1 ZINC000037970836 177063962 /nfs/dbraw/zinc/06/39/62/177063962.db2.gz QYLMCPXQDDRWOI-GXSJLCMTSA-N 0 0 248.292 3.247 10 30 BGEERN CCCC(C#N)(CCC)NCC(F)(F)F ZINC000037970840 168572079 /nfs/dbraw/zinc/57/20/79/168572079.db2.gz HVVHEWGNFLHCCY-UHFFFAOYSA-N 0 0 222.254 3.001 10 30 BGEERN CC[C@H](C)C[C@](C#N)(CC)NCC(F)(F)F ZINC000037970844 171299521 /nfs/dbraw/zinc/29/95/21/171299521.db2.gz YNZCBNUADLIFQC-UWVGGRQHSA-N 0 0 236.281 3.247 10 30 BGEERN CC[C@H](C)C[C@@](C#N)(CC)NCC(F)(F)F ZINC000037970846 171296446 /nfs/dbraw/zinc/29/64/46/171296446.db2.gz YNZCBNUADLIFQC-VHSXEESVSA-N 0 0 236.281 3.247 10 30 BGEERN N#C[C@@H](NCC(F)(F)F)c1ccc(Cl)cc1 ZINC000037970993 188288899 /nfs/dbraw/zinc/28/88/99/188288899.db2.gz YPOYJDVWOPEQKF-SECBINFHSA-N 0 0 248.635 3.057 10 30 BGEERN N#C[C@H](NCC(F)(F)F)c1ccc(Cl)cc1 ZINC000037970994 181065849 /nfs/dbraw/zinc/06/58/49/181065849.db2.gz YPOYJDVWOPEQKF-VIFPVBQESA-N 0 0 248.635 3.057 10 30 BGEERN N#C[C@@H](NCC(F)(F)F)c1cccc(Cl)c1 ZINC000037971002 188116159 /nfs/dbraw/zinc/11/61/59/188116159.db2.gz AMAILKWTXXBUFE-SECBINFHSA-N 0 0 248.635 3.057 10 30 BGEERN N#C[C@H](NCC(F)(F)F)c1cccc(Cl)c1 ZINC000037971003 181065985 /nfs/dbraw/zinc/06/59/85/181065985.db2.gz AMAILKWTXXBUFE-VIFPVBQESA-N 0 0 248.635 3.057 10 30 BGEERN N#C[C@@H](NCC(F)(F)F)c1ccccc1Cl ZINC000037971065 188116372 /nfs/dbraw/zinc/11/63/72/188116372.db2.gz BSIRPTIZAPQUIO-SECBINFHSA-N 0 0 248.635 3.057 10 30 BGEERN N#C[C@H](NCC(F)(F)F)c1ccccc1Cl ZINC000037971066 181066314 /nfs/dbraw/zinc/06/63/14/181066314.db2.gz BSIRPTIZAPQUIO-VIFPVBQESA-N 0 0 248.635 3.057 10 30 BGEERN N#CC1(NCC(F)(F)F)CCCCCCC1 ZINC000037971094 181030959 /nfs/dbraw/zinc/03/09/59/181030959.db2.gz ZJUWKIMOWJHLIJ-UHFFFAOYSA-N 0 0 234.265 3.145 10 30 BGEERN C[C@H](C#N)CN[C@@H](C)c1cccc(Cl)c1 ZINC000037976087 176553530 /nfs/dbraw/zinc/55/35/30/176553530.db2.gz INHCATSIDVKUBU-ZJUUUORDSA-N 0 0 222.719 3.150 10 30 BGEERN Cc1ccc([C@@H](C)NCc2ccccc2C#N)o1 ZINC000037979121 386112492 /nfs/dbraw/zinc/11/24/92/386112492.db2.gz IPDMGNYCNKUYJL-GFCCVEGCSA-N 0 0 240.306 3.311 10 30 BGEERN Cc1ccc([C@H](C)NCc2ccccc2C#N)o1 ZINC000037979122 386111127 /nfs/dbraw/zinc/11/11/27/386111127.db2.gz IPDMGNYCNKUYJL-LBPRGKRZSA-N 0 0 240.306 3.311 10 30 BGEERN Cc1ccc([C@@H](C)Nc2ccc(C#N)cn2)o1 ZINC000037979585 387883430 /nfs/dbraw/zinc/88/34/30/387883430.db2.gz RVKYPORDSFXURD-SNVBAGLBSA-N 0 0 227.267 3.028 10 30 BGEERN Cc1ccc([C@H](C)Nc2ccc(C#N)cn2)o1 ZINC000037979586 360740805 /nfs/dbraw/zinc/74/08/05/360740805.db2.gz RVKYPORDSFXURD-JTQLQIEISA-N 0 0 227.267 3.028 10 30 BGEERN N#Cc1ccccc1Nc1c(F)cc(N)cc1F ZINC000038040000 181149430 /nfs/dbraw/zinc/14/94/30/181149430.db2.gz JSGHLMAPPWTIKW-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN N#Cc1ccc(Nc2c(F)cc(N)cc2F)cc1 ZINC000038040008 181126234 /nfs/dbraw/zinc/12/62/34/181126234.db2.gz PBLSJSODZNCLPE-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN N#Cc1ccc(Oc2c(F)cc(N)cc2F)cc1 ZINC000038040276 181128380 /nfs/dbraw/zinc/12/83/80/181128380.db2.gz NHGMIHDHWQQFOD-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1ccccc1Oc1c(F)cc(N)cc1F ZINC000038040293 181150017 /nfs/dbraw/zinc/15/00/17/181150017.db2.gz COJNPRYLZBBUKY-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1cccc(Oc2c(F)cc(N)cc2F)c1 ZINC000038040323 181143443 /nfs/dbraw/zinc/14/34/43/181143443.db2.gz AETDVFYJYHYFQZ-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#C[C@H]1CCCCC[C@H]1n1cc(Cl)cn1 ZINC000038053501 181067100 /nfs/dbraw/zinc/06/71/00/181067100.db2.gz NHVNTVJHDHWMRO-MWLCHTKSSA-N 0 0 223.707 3.181 10 30 BGEERN N#C[C@H]1CCCCC[C@@H]1n1cc(Cl)cn1 ZINC000038053502 181068019 /nfs/dbraw/zinc/06/80/19/181068019.db2.gz NHVNTVJHDHWMRO-KOLCDFICSA-N 0 0 223.707 3.181 10 30 BGEERN N#C[C@@H]1CCCCC[C@H]1n1cc(Cl)cn1 ZINC000038053503 181058177 /nfs/dbraw/zinc/05/81/77/181058177.db2.gz NHVNTVJHDHWMRO-GXSJLCMTSA-N 0 0 223.707 3.181 10 30 BGEERN N#C[C@@H]1CCCCC[C@@H]1n1cc(Cl)cn1 ZINC000038053504 181058209 /nfs/dbraw/zinc/05/82/09/181058209.db2.gz NHVNTVJHDHWMRO-ONGXEEELSA-N 0 0 223.707 3.181 10 30 BGEERN N#CCCCCOc1cccc2c1NCCC2 ZINC000038056293 187426429 /nfs/dbraw/zinc/42/64/29/187426429.db2.gz SFPVLEVOJKMALS-UHFFFAOYSA-N 0 0 230.311 3.117 10 30 BGEERN N#Cc1c(F)cccc1Oc1cccc(N)c1 ZINC000038056522 181076971 /nfs/dbraw/zinc/07/69/71/181076971.db2.gz GHAHWZUOFOILFR-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN C=C(Br)COc1ccc(NC)cc1 ZINC000038057246 187662303 /nfs/dbraw/zinc/66/23/03/187662303.db2.gz VFJKJVIRIOSJJX-UHFFFAOYSA-N 0 0 242.116 3.016 10 30 BGEERN CSc1ccc(C(F)(F)F)cc1C#N ZINC000038063627 342869184 /nfs/dbraw/zinc/86/91/84/342869184.db2.gz UIIWWISETDERKY-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN CCOc1ccc([C@@H](C#N)N[C@H](C)CC)cc1 ZINC000038064348 170557491 /nfs/dbraw/zinc/55/74/91/170557491.db2.gz QMVDWZXTGSMKJM-BXUZGUMPSA-N 0 0 232.327 3.038 10 30 BGEERN CC[C@@H](C)N[C@]1(C#N)CCCc2ccccc21 ZINC000038064414 170758558 /nfs/dbraw/zinc/75/85/58/170758558.db2.gz ZIKORMVOALIJEG-DOMZBBRYSA-N 0 0 228.339 3.130 10 30 BGEERN CC[C@H](C)N[C@]1(C#N)CCCc2ccccc21 ZINC000038064415 171348689 /nfs/dbraw/zinc/34/86/89/171348689.db2.gz ZIKORMVOALIJEG-WFASDCNBSA-N 0 0 228.339 3.130 10 30 BGEERN CC[C@H](C)N[C@@]1(C#N)CCCc2ccccc21 ZINC000038064417 171347384 /nfs/dbraw/zinc/34/73/84/171347384.db2.gz ZIKORMVOALIJEG-SWLSCSKDSA-N 0 0 228.339 3.130 10 30 BGEERN CCOc1cccc([C@@H](C#N)N[C@@H](C)CC)c1 ZINC000038064529 170583996 /nfs/dbraw/zinc/58/39/96/170583996.db2.gz LAGWODBTFINGFW-SMDDNHRTSA-N 0 0 232.327 3.038 10 30 BGEERN CC[C@@H](C)N[C@@H](C#N)c1ccc(OC(C)C)cc1 ZINC000038064534 170754749 /nfs/dbraw/zinc/75/47/49/170754749.db2.gz YIWIKAUJTPEFGQ-DOMZBBRYSA-N 0 0 246.354 3.427 10 30 BGEERN CC[C@H](C)N[C@@H](C#N)c1ccc(OC(C)C)cc1 ZINC000038064535 171344759 /nfs/dbraw/zinc/34/47/59/171344759.db2.gz YIWIKAUJTPEFGQ-WFASDCNBSA-N 0 0 246.354 3.427 10 30 BGEERN CC[C@H](C)N[C@H](C#N)c1ccc(OC(C)C)cc1 ZINC000038064537 171346997 /nfs/dbraw/zinc/34/69/97/171346997.db2.gz YIWIKAUJTPEFGQ-SWLSCSKDSA-N 0 0 246.354 3.427 10 30 BGEERN CCOc1ccccc1[C@@H](C#N)N[C@H](C)CC ZINC000038064688 170597553 /nfs/dbraw/zinc/59/75/53/170597553.db2.gz GLQBGXYCARAVHK-DGCLKSJQSA-N 0 0 232.327 3.038 10 30 BGEERN CCOc1ccccc1[C@@H](C#N)N[C@@H](C)CC ZINC000038064689 170597464 /nfs/dbraw/zinc/59/74/64/170597464.db2.gz GLQBGXYCARAVHK-WCQYABFASA-N 0 0 232.327 3.038 10 30 BGEERN CC[C@H](C)N[C@]1(C#N)CCSc2ccccc21 ZINC000038064701 171349177 /nfs/dbraw/zinc/34/91/77/171349177.db2.gz SCAGSEILSJBETQ-FZMZJTMJSA-N 0 0 246.379 3.289 10 30 BGEERN CC[C@H](C)N[C@@]1(C#N)CCSc2ccccc21 ZINC000038064703 171346885 /nfs/dbraw/zinc/34/68/85/171346885.db2.gz SCAGSEILSJBETQ-SMDDNHRTSA-N 0 0 246.379 3.289 10 30 BGEERN CC[C@H](C)N[C@@](C)(C#N)CCc1ccccc1 ZINC000038064735 171347537 /nfs/dbraw/zinc/34/75/37/171347537.db2.gz JDTNQMBDONFFMF-DZGCQCFKSA-N 0 0 230.355 3.290 10 30 BGEERN COc1ccc(-c2cccc(C#N)c2)cc1C=O ZINC000038069634 175034428 /nfs/dbraw/zinc/03/44/28/175034428.db2.gz UDKKEAHRSXHJPU-UHFFFAOYSA-N 0 0 237.258 3.046 10 30 BGEERN N#Cc1ccc(Sc2ccc(O)cc2)cc1 ZINC000038079202 343420778 /nfs/dbraw/zinc/42/07/78/343420778.db2.gz IZJQOVCRCGDYIP-UHFFFAOYSA-N 0 0 227.288 3.415 10 30 BGEERN N#C[C@H](c1cccc(F)c1)N1CCCCCC1 ZINC000038086094 181066773 /nfs/dbraw/zinc/06/67/73/181066773.db2.gz ULKGLPHCDWDOMW-CQSZACIVSA-N 0 0 232.302 3.266 10 30 BGEERN N#C[C@@H](c1cccc(F)c1)N1CCCCCC1 ZINC000038086095 181057802 /nfs/dbraw/zinc/05/78/02/181057802.db2.gz ULKGLPHCDWDOMW-AWEZNQCLSA-N 0 0 232.302 3.266 10 30 BGEERN Cc1cccc([C@@H](C#N)N2CCCCCC2)c1 ZINC000038086100 179176623 /nfs/dbraw/zinc/17/66/23/179176623.db2.gz DIYANHIRCWWIAR-OAHLLOKOSA-N 0 0 228.339 3.436 10 30 BGEERN Cc1cccc([C@H](C#N)N2CCCCCC2)c1 ZINC000038086101 179191818 /nfs/dbraw/zinc/19/18/18/179191818.db2.gz DIYANHIRCWWIAR-HNNXBMFYSA-N 0 0 228.339 3.436 10 30 BGEERN N#C[C@H](c1ccsc1)N1CCCCCC1 ZINC000038086103 187592012 /nfs/dbraw/zinc/59/20/12/187592012.db2.gz RBNSDBBHIPDXDL-GFCCVEGCSA-N 0 0 220.341 3.189 10 30 BGEERN N#C[C@@H](c1ccsc1)N1CCCCCC1 ZINC000038086104 188109388 /nfs/dbraw/zinc/10/93/88/188109388.db2.gz RBNSDBBHIPDXDL-LBPRGKRZSA-N 0 0 220.341 3.189 10 30 BGEERN COc1ccccc1[C@@H](C#N)N1CCCCCC1 ZINC000038086177 175343734 /nfs/dbraw/zinc/34/37/34/175343734.db2.gz HQNBPEYZGHSQIY-CQSZACIVSA-N 0 0 244.338 3.136 10 30 BGEERN COc1ccccc1[C@H](C#N)N1CCCCCC1 ZINC000038086178 175351317 /nfs/dbraw/zinc/35/13/17/175351317.db2.gz HQNBPEYZGHSQIY-AWEZNQCLSA-N 0 0 244.338 3.136 10 30 BGEERN Cc1ccccc1[C@@H](C#N)N1CCCCCC1 ZINC000038086185 179316272 /nfs/dbraw/zinc/31/62/72/179316272.db2.gz UUCPQXDEQIWNOM-OAHLLOKOSA-N 0 0 228.339 3.436 10 30 BGEERN Cc1ccccc1[C@H](C#N)N1CCCCCC1 ZINC000038086186 179332664 /nfs/dbraw/zinc/33/26/64/179332664.db2.gz UUCPQXDEQIWNOM-HNNXBMFYSA-N 0 0 228.339 3.436 10 30 BGEERN N#C[C@H](c1ccc(F)cc1)N1CCCCCC1 ZINC000038086199 181066629 /nfs/dbraw/zinc/06/66/29/181066629.db2.gz NRGLVLVMCUIWMA-CQSZACIVSA-N 0 0 232.302 3.266 10 30 BGEERN N#C[C@@H](c1ccc(F)cc1)N1CCCCCC1 ZINC000038086200 181057851 /nfs/dbraw/zinc/05/78/51/181057851.db2.gz NRGLVLVMCUIWMA-AWEZNQCLSA-N 0 0 232.302 3.266 10 30 BGEERN COc1cccc([C@@H](C#N)N2CCCCCC2)c1 ZINC000038086208 175285968 /nfs/dbraw/zinc/28/59/68/175285968.db2.gz QNVPOGYUSYRALI-OAHLLOKOSA-N 0 0 244.338 3.136 10 30 BGEERN COc1cccc([C@H](C#N)N2CCCCCC2)c1 ZINC000038086209 175291501 /nfs/dbraw/zinc/29/15/01/175291501.db2.gz QNVPOGYUSYRALI-HNNXBMFYSA-N 0 0 244.338 3.136 10 30 BGEERN COc1ccc([C@@H](C#N)N2CCCCCC2)cc1 ZINC000038086231 188473233 /nfs/dbraw/zinc/47/32/33/188473233.db2.gz QXWCZEPECDZDDQ-OAHLLOKOSA-N 0 0 244.338 3.136 10 30 BGEERN COc1ccc([C@H](C#N)N2CCCCCC2)cc1 ZINC000038086232 188473204 /nfs/dbraw/zinc/47/32/04/188473204.db2.gz QXWCZEPECDZDDQ-HNNXBMFYSA-N 0 0 244.338 3.136 10 30 BGEERN N#C[C@@H]([C@H]1CC=CCC1)N1CCCCCC1 ZINC000038086271 181056960 /nfs/dbraw/zinc/05/69/60/181056960.db2.gz FEIJSHQDWJQOKV-KBPBESRZSA-N 0 0 218.344 3.111 10 30 BGEERN N#C[C@H]([C@H]1CC=CCC1)N1CCCCCC1 ZINC000038086272 181066784 /nfs/dbraw/zinc/06/67/84/181066784.db2.gz FEIJSHQDWJQOKV-UONOGXRCSA-N 0 0 218.344 3.111 10 30 BGEERN N#C[C@@H]([C@@H]1CC=CCC1)N1CCCCCC1 ZINC000038086273 181057351 /nfs/dbraw/zinc/05/73/51/181057351.db2.gz FEIJSHQDWJQOKV-KGLIPLIRSA-N 0 0 218.344 3.111 10 30 BGEERN N#C[C@H]([C@@H]1CC=CCC1)N1CCCCCC1 ZINC000038086274 181066619 /nfs/dbraw/zinc/06/66/19/181066619.db2.gz FEIJSHQDWJQOKV-ZIAGYGMSSA-N 0 0 218.344 3.111 10 30 BGEERN N#C[C@H](c1ccccc1F)N1CCCCCC1 ZINC000038086281 188290492 /nfs/dbraw/zinc/29/04/92/188290492.db2.gz AGSMRYOXHQCRMH-CQSZACIVSA-N 0 0 232.302 3.266 10 30 BGEERN N#C[C@@H](c1ccccc1F)N1CCCCCC1 ZINC000038086282 188116949 /nfs/dbraw/zinc/11/69/49/188116949.db2.gz AGSMRYOXHQCRMH-AWEZNQCLSA-N 0 0 232.302 3.266 10 30 BGEERN C=C(Br)CN[C@@H](C)c1ccc(C)o1 ZINC000038097764 347965846 /nfs/dbraw/zinc/96/58/46/347965846.db2.gz UYTIYSYTMXBCLV-VIFPVBQESA-N 0 0 244.132 3.147 10 30 BGEERN CCOC(=O)[C@@H]1O[C@H]1C[C@@H](C)CCC=C(C)C ZINC000038171555 170260487 /nfs/dbraw/zinc/26/04/87/170260487.db2.gz KDBDUDZPUPAHKY-RWMBFGLXSA-N 0 0 240.343 3.090 10 30 BGEERN CCOC(=O)[C@@H]1O[C@@H]1C[C@@H](C)CCC=C(C)C ZINC000038171557 170260221 /nfs/dbraw/zinc/26/02/21/170260221.db2.gz KDBDUDZPUPAHKY-YNEHKIRRSA-N 0 0 240.343 3.090 10 30 BGEERN CO/N=C1\CCc2cc(C(C)(C)C)ccc21 ZINC000038212828 350112552 /nfs/dbraw/zinc/11/25/52/350112552.db2.gz PXHBNYQATBUYRL-FYWRMAATSA-N 0 0 217.312 3.281 10 30 BGEERN COc1cccc(/C=N/C2CCCCC2)c1 ZINC000038218807 350112787 /nfs/dbraw/zinc/11/27/87/350112787.db2.gz OBSHBLGJPLQOGC-RVDMUPIBSA-N 0 0 217.312 3.447 10 30 BGEERN C=CCC(CC=C)(C(=O)OC)c1ccccc1 ZINC000038221666 350112863 /nfs/dbraw/zinc/11/28/63/350112863.db2.gz ITMUKPMKRBVPLI-UHFFFAOYSA-N 0 0 230.307 3.250 10 30 BGEERN N#Cc1cc(Cc2cccc(Cl)c2)ccc1N ZINC000038221997 364719744 /nfs/dbraw/zinc/71/97/44/364719744.db2.gz CXOAUKSSEMXPPZ-UHFFFAOYSA-N 0 0 242.709 3.385 10 30 BGEERN CCOC(=O)[C@@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000038222058 364720303 /nfs/dbraw/zinc/72/03/03/364720303.db2.gz HLEGLTSGWORBFC-ZDUSSCGKSA-N 0 0 245.322 3.154 10 30 BGEERN CCOC(=O)[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000038222059 358140639 /nfs/dbraw/zinc/14/06/39/358140639.db2.gz HLEGLTSGWORBFC-CYBMUJFWSA-N 0 0 245.322 3.154 10 30 BGEERN N#C[C@H](CCc1ccccc1)c1cccnc1 ZINC000038235266 181064041 /nfs/dbraw/zinc/06/40/41/181064041.db2.gz CQGVFWQOYMOUSI-AWEZNQCLSA-N 0 0 222.291 3.322 10 30 BGEERN N#C[C@@H](CCc1ccccc1)c1cccnc1 ZINC000038235268 181054005 /nfs/dbraw/zinc/05/40/05/181054005.db2.gz CQGVFWQOYMOUSI-CQSZACIVSA-N 0 0 222.291 3.322 10 30 BGEERN C=C(c1ccccc1OC)C(F)(F)F ZINC000038235352 368408108 /nfs/dbraw/zinc/40/81/08/368408108.db2.gz NDBOIQYRXQRDKI-UHFFFAOYSA-N 0 0 202.175 3.271 10 30 BGEERN CC(C)(C#N)c1ccc(Br)c(F)c1 ZINC000038235496 358140666 /nfs/dbraw/zinc/14/06/66/358140666.db2.gz DWEDOPCRNZUBHK-UHFFFAOYSA-N 0 0 242.091 3.389 10 30 BGEERN c1ccc2c(c1)OC1(CCCCC1)[C@@H]1O[C@H]21 ZINC000038236036 368325492 /nfs/dbraw/zinc/32/54/92/368325492.db2.gz WIXAAIMCORSGIM-CHWSQXEVSA-N 0 0 216.280 3.222 10 30 BGEERN c1ccc2c(c1)OC1(CCCCC1)[C@H]1O[C@@H]21 ZINC000038236038 368325401 /nfs/dbraw/zinc/32/54/01/368325401.db2.gz WIXAAIMCORSGIM-STQMWFEESA-N 0 0 216.280 3.222 10 30 BGEERN CCOP(=O)(C#Cc1ccccc1)OCC ZINC000038237271 368407838 /nfs/dbraw/zinc/40/78/38/368407838.db2.gz USNBCNMOLQITGV-UHFFFAOYSA-N 0 0 238.223 3.262 10 30 BGEERN N#Cc1ccc(N2CC=CCC2)c2ccccc12 ZINC000038247183 132318626 /nfs/dbraw/zinc/31/86/26/132318626.db2.gz OAJJKIDSJXXTJM-UHFFFAOYSA-N 0 0 234.302 3.478 10 30 BGEERN CSc1cc(C(F)(F)F)ccc1C#N ZINC000038252254 372526884 /nfs/dbraw/zinc/52/68/84/372526884.db2.gz KIBOKOLDHHKUPF-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN O=C[C@H](OCc1ccccc1)c1ccccc1 ZINC000038272231 182856244 /nfs/dbraw/zinc/85/62/44/182856244.db2.gz MPHRXMWDPSXUBW-HNNXBMFYSA-N 0 0 226.275 3.143 10 30 BGEERN O=C[C@@H](OCc1ccccc1)c1ccccc1 ZINC000038272232 182855789 /nfs/dbraw/zinc/85/57/89/182855789.db2.gz MPHRXMWDPSXUBW-OAHLLOKOSA-N 0 0 226.275 3.143 10 30 BGEERN C[C@@H](CC=O)c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000038272888 343373340 /nfs/dbraw/zinc/37/33/40/343373340.db2.gz WXUAEXFJCVRKND-NSHDSACASA-N 0 0 248.322 3.334 10 30 BGEERN C[C@H](CC=O)c1ccc(C(=O)OC(C)(C)C)cc1 ZINC000038272889 343373388 /nfs/dbraw/zinc/37/33/88/343373388.db2.gz WXUAEXFJCVRKND-LLVKDONJSA-N 0 0 248.322 3.334 10 30 BGEERN CCCN(CCC)c1ccc(C#N)c(C#N)c1 ZINC000038276622 372528811 /nfs/dbraw/zinc/52/88/11/372528811.db2.gz CKKTWUMLNRZSTO-UHFFFAOYSA-N 0 0 227.311 3.056 10 30 BGEERN CSc1ccc(C#CBr)cc1 ZINC000038284278 385917878 /nfs/dbraw/zinc/91/78/78/385917878.db2.gz ZBXSSQFAGWOZBR-UHFFFAOYSA-N 0 0 227.126 3.112 10 30 BGEERN N#CCC1(COCc2ccccc2)CCC1 ZINC000038302188 368408351 /nfs/dbraw/zinc/40/83/51/368408351.db2.gz OOVYHFBBEYCNSS-UHFFFAOYSA-N 0 0 215.296 3.287 10 30 BGEERN C[C@@H]1CC(=O)C2=C1[C@@H](c1ccccc1)CCO2 ZINC000038302431 188117435 /nfs/dbraw/zinc/11/74/35/188117435.db2.gz FJJMMRBKTDMJQA-ZYHUDNBSSA-N 0 0 228.291 3.054 10 30 BGEERN O=C(/C=N/c1ccccc1)c1ccccc1 ZINC000038313028 368409768 /nfs/dbraw/zinc/40/97/68/368409768.db2.gz IEVWCXLDHDCOHL-RVDMUPIBSA-N 0 0 209.248 3.272 10 30 BGEERN CC(=O)/C=C/c1ccc(C)cc1Br ZINC000038313675 388517724 /nfs/dbraw/zinc/51/77/24/388517724.db2.gz KESTYVOKJIRZKT-GQCTYLIASA-N 0 0 239.112 3.360 10 30 BGEERN N#C[C@H]1O[C@H]1c1ccccc1-c1ccccc1 ZINC000038339481 368409146 /nfs/dbraw/zinc/40/91/46/368409146.db2.gz PZKJYJCQRGQSPZ-CABCVRRESA-N 0 0 221.259 3.317 10 30 BGEERN C=CC(C)(C)c1nc(Br)cs1 ZINC000038339708 491078518 /nfs/dbraw/zinc/07/85/18/491078518.db2.gz GDTYAUZYAKQJCK-UHFFFAOYSA-N 0 0 232.146 3.369 10 30 BGEERN C=C1CCc2ccc(Br)cc2C1=O ZINC000038339783 187426487 /nfs/dbraw/zinc/42/64/87/187426487.db2.gz PERYXIDPAZMJLH-UHFFFAOYSA-N 0 0 237.096 3.134 10 30 BGEERN C#Cc1ccccc1C(=O)OCc1ccccc1 ZINC000038351425 368409391 /nfs/dbraw/zinc/40/93/91/368409391.db2.gz DZBNZVWDVODLRK-UHFFFAOYSA-N 0 0 236.270 3.025 10 30 BGEERN C=CC[C@H]1COC(C)(C)O[C@H]1c1cccnc1 ZINC000038417890 368409809 /nfs/dbraw/zinc/40/98/09/368409809.db2.gz QTTLDKCCFAGVIV-STQMWFEESA-N 0 0 233.311 3.098 10 30 BGEERN C=CC[C@@H]1COC(C)(C)O[C@H]1c1cccnc1 ZINC000038417891 368409058 /nfs/dbraw/zinc/40/90/58/368409058.db2.gz QTTLDKCCFAGVIV-OLZOCXBDSA-N 0 0 233.311 3.098 10 30 BGEERN N#Cc1ccc(C(=O)c2ccc3ccccn32)cc1 ZINC000038436733 188282959 /nfs/dbraw/zinc/28/29/59/188282959.db2.gz CXHQGLCKLIDQIL-UHFFFAOYSA-N 0 0 246.269 3.042 10 30 BGEERN C=CC1CCC(NC(=O)OC(C)(C)C)CC1 ZINC000038518552 518683556 /nfs/dbraw/zinc/68/35/56/518683556.db2.gz SLGRVODTFJIPNB-UHFFFAOYSA-N 0 0 225.332 3.256 10 30 BGEERN C#Cc1ccc(-c2ccc(C(=O)OC)cc2)cc1 ZINC000038525051 350112118 /nfs/dbraw/zinc/11/21/18/350112118.db2.gz QJUYZDRIMWRDHE-UHFFFAOYSA-N 0 0 236.270 3.122 10 30 BGEERN N#Cc1c(N)scc1-c1ccc2c(c1)CCC2 ZINC000038535009 181071705 /nfs/dbraw/zinc/07/17/05/181071705.db2.gz HTFSLZLOQVSMKG-UHFFFAOYSA-N 0 0 240.331 3.358 10 30 BGEERN COc1ccc(-c2csc(N)c2C#N)cc1F ZINC000038535011 175038103 /nfs/dbraw/zinc/03/81/03/175038103.db2.gz MEADNSMZXHRTLC-UHFFFAOYSA-N 0 0 248.282 3.017 10 30 BGEERN C=CCC(F)(F)P(=O)(OCC)OCC ZINC000038589115 358169910 /nfs/dbraw/zinc/16/99/10/358169910.db2.gz GQKMIOHMTTUEBM-UHFFFAOYSA-N 0 0 228.175 3.421 10 30 BGEERN Cc1ccc2c(c1)C(=O)c1ccccc1C[C@@H]2C#N ZINC000038591626 368409360 /nfs/dbraw/zinc/40/93/60/368409360.db2.gz UEVQFQDQZGNKQK-CYBMUJFWSA-N 0 0 247.297 3.389 10 30 BGEERN Cc1ccc2c(c1)C(=O)c1ccccc1C[C@H]2C#N ZINC000038591630 368409586 /nfs/dbraw/zinc/40/95/86/368409586.db2.gz UEVQFQDQZGNKQK-ZDUSSCGKSA-N 0 0 247.297 3.389 10 30 BGEERN COc1ccc2c(cccc2[C@@H](C)C=O)c1 ZINC000038612031 175205434 /nfs/dbraw/zinc/20/54/34/175205434.db2.gz PCFIDGCMVMTREH-JTQLQIEISA-N 0 0 214.264 3.151 10 30 BGEERN COc1ccc2c(cccc2[C@H](C)C=O)c1 ZINC000038612032 175206184 /nfs/dbraw/zinc/20/61/84/175206184.db2.gz PCFIDGCMVMTREH-SNVBAGLBSA-N 0 0 214.264 3.151 10 30 BGEERN CCOC(=O)[C@H](C#N)CC[C@@H]1CC=C(C)C1(C)C ZINC000038634555 170263142 /nfs/dbraw/zinc/26/31/42/170263142.db2.gz SYMWOPNVYXFROF-STQMWFEESA-N 0 0 249.354 3.462 10 30 BGEERN CCOC(=O)[C@@H](C#N)CC[C@@H]1CC=C(C)C1(C)C ZINC000038634558 170244852 /nfs/dbraw/zinc/24/48/52/170244852.db2.gz SYMWOPNVYXFROF-OLZOCXBDSA-N 0 0 249.354 3.462 10 30 BGEERN CCOC(=O)[C@H](C#N)CC[C@H]1CC=C(C)C1(C)C ZINC000038634561 170263023 /nfs/dbraw/zinc/26/30/23/170263023.db2.gz SYMWOPNVYXFROF-QWHCGFSZSA-N 0 0 249.354 3.462 10 30 BGEERN CCOC(=O)[C@@H](C#N)CC[C@H]1CC=C(C)C1(C)C ZINC000038634563 170244419 /nfs/dbraw/zinc/24/44/19/170244419.db2.gz SYMWOPNVYXFROF-CHWSQXEVSA-N 0 0 249.354 3.462 10 30 BGEERN CCOC(=O)[C@@](C#N)(CC)C1=CCCCCC1 ZINC000038636626 170260203 /nfs/dbraw/zinc/26/02/03/170260203.db2.gz PGGLGZNPKUEJPE-CQSZACIVSA-N 0 0 235.327 3.360 10 30 BGEERN CCOC(=O)[C@](C#N)(CC)C1=CCCCCC1 ZINC000038636628 170282601 /nfs/dbraw/zinc/28/26/01/170282601.db2.gz PGGLGZNPKUEJPE-AWEZNQCLSA-N 0 0 235.327 3.360 10 30 BGEERN CO[C@]1(c2ccccc2Cl)OC12CCCC2 ZINC000038644078 174917131 /nfs/dbraw/zinc/91/71/31/174917131.db2.gz PHPVXUNJYVSFDL-CYBMUJFWSA-N 0 0 238.714 3.482 10 30 BGEERN CC1(C)[C@H]2CC[C@](C)(C2)[C@@]12CC(=O)C=CO2 ZINC000038644251 168010217 /nfs/dbraw/zinc/01/02/17/168010217.db2.gz NKHUZICKJDIEGB-ZLKJLUDKSA-N 0 0 220.312 3.075 10 30 BGEERN C/C(=N/O)c1cccc(Cl)c1Cl ZINC000038645859 343377957 /nfs/dbraw/zinc/37/79/57/343377957.db2.gz RZRLUSUIHLPOJK-WZUFQYTHSA-N 0 0 204.056 3.192 10 30 BGEERN C=C(C)[C@H]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H](CO)[C@@H]2C1 ZINC000038652220 188178209 /nfs/dbraw/zinc/17/82/09/188178209.db2.gz NNUOJGRBGBIPAE-FSKVPOERSA-N 0 0 220.356 3.243 10 30 BGEERN C=C(C)C1CCC(C)(OC(=O)CC)CC1 ZINC000038652502 348705807 /nfs/dbraw/zinc/70/58/07/348705807.db2.gz VKAQISLIVOJGJM-UHFFFAOYSA-N 0 0 210.317 3.465 10 30 BGEERN C=CC[C@H](NCc1ccccc1)C(F)(F)F ZINC000038674473 388405433 /nfs/dbraw/zinc/40/54/33/388405433.db2.gz RZBSUWMQJRPGQN-NSHDSACASA-N 0 0 229.245 3.283 10 30 BGEERN C=CC[C@@H](NCc1ccccc1)C(F)(F)F ZINC000038674475 188007120 /nfs/dbraw/zinc/00/71/20/188007120.db2.gz RZBSUWMQJRPGQN-LLVKDONJSA-N 0 0 229.245 3.283 10 30 BGEERN C=CCn1c(C(=O)OCC)cc2ccccc21 ZINC000038764011 346551537 /nfs/dbraw/zinc/55/15/37/346551537.db2.gz BMPIYZCYCJBCDT-UHFFFAOYSA-N 0 0 229.279 3.004 10 30 BGEERN C=C1C2=C(C)C(=O)O[C@H]2C[C@@]2(C)CCCC[C@H]12 ZINC000038764241 188007758 /nfs/dbraw/zinc/00/77/58/188007758.db2.gz WVOSZPPZKISKDJ-TYNCELHUSA-N 0 0 232.323 3.385 10 30 BGEERN COC(=O)CCCCCCCCCCC=O ZINC000038813213 368409285 /nfs/dbraw/zinc/40/92/85/368409285.db2.gz QFZLQCAXDXMEFE-UHFFFAOYSA-N 0 0 228.332 3.259 10 30 BGEERN COc1ccc(/C=N/N=C/c2ccccc2)cc1 ZINC000038824511 175048717 /nfs/dbraw/zinc/04/87/17/175048717.db2.gz IGKAMOVQZRNZIR-MAEUFBSDSA-N 0 0 238.290 3.148 10 30 BGEERN C#Cc1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000038862346 372796889 /nfs/dbraw/zinc/79/68/89/372796889.db2.gz ZGJXAIOPBAMFSE-UHFFFAOYSA-N 0 0 217.268 3.015 10 30 BGEERN N#CCN1c2ccccc2CCc2ccccc21 ZINC000038863722 368409376 /nfs/dbraw/zinc/40/93/76/368409376.db2.gz BTAOFYPTIQNVMW-UHFFFAOYSA-N 0 0 234.302 3.447 10 30 BGEERN CC(C)Cc1cc(CCC#N)ccc1O ZINC000038874317 372798726 /nfs/dbraw/zinc/79/87/26/372798726.db2.gz GCMJMGGMXXSQQN-UHFFFAOYSA-N 0 0 203.285 3.047 10 30 BGEERN N#Cc1ncccc1Oc1cccc(Cl)c1 ZINC000038887030 181173026 /nfs/dbraw/zinc/17/30/26/181173026.db2.gz QFQIZOMOUVMPMX-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN CC1(C)C=CC(=O)[C@@H]1Sc1ccccc1 ZINC000038917565 355730661 /nfs/dbraw/zinc/73/06/61/355730661.db2.gz QJPRHACEVSHUDF-LBPRGKRZSA-N 0 0 218.321 3.312 10 30 BGEERN CC1(C)C=CC(=O)[C@H]1Sc1ccccc1 ZINC000038917567 372810604 /nfs/dbraw/zinc/81/06/04/372810604.db2.gz QJPRHACEVSHUDF-GFCCVEGCSA-N 0 0 218.321 3.312 10 30 BGEERN C=C(CCCc1ccccc1)C(=O)OCC ZINC000038952667 350114406 /nfs/dbraw/zinc/11/44/06/350114406.db2.gz NWHKBOBVLFICRQ-UHFFFAOYSA-N 0 0 218.296 3.129 10 30 BGEERN N#Cc1c[nH]c(-c2cccc3ccccc32)n1 ZINC000038975312 358213428 /nfs/dbraw/zinc/21/34/28/358213428.db2.gz YZCMEHHKXTWOJL-UHFFFAOYSA-N 0 0 219.247 3.102 10 30 BGEERN C=C(C)C(=O)c1cccc(Br)c1 ZINC000038975970 344188974 /nfs/dbraw/zinc/18/89/74/344188974.db2.gz FJNJLEJVMCJQKQ-UHFFFAOYSA-N 0 0 225.085 3.208 10 30 BGEERN N#CCc1ccc(O)c(OCc2ccccc2)c1 ZINC000038998508 350114303 /nfs/dbraw/zinc/11/43/03/350114303.db2.gz SFRJGQHJZGCNGO-UHFFFAOYSA-N 0 0 239.274 3.037 10 30 BGEERN CO/C(=C\C(=O)C(F)(F)F)c1ccc(C)cc1 ZINC000038998771 384893003 /nfs/dbraw/zinc/89/30/03/384893003.db2.gz LHLDLKRCEHBPRR-YFHOEESVSA-N 0 0 244.212 3.114 10 30 BGEERN COCOc1ccc(C#CC(C)(C)C)cc1 ZINC000039019238 368409757 /nfs/dbraw/zinc/40/97/57/368409757.db2.gz YKUXSMONBAPSDL-UHFFFAOYSA-N 0 0 218.296 3.067 10 30 BGEERN N#Cc1c[nH]c(-c2ccc3ccccc3c2)n1 ZINC000039019273 358217271 /nfs/dbraw/zinc/21/72/71/358217271.db2.gz OFNFUBVMYHVRPW-UHFFFAOYSA-N 0 0 219.247 3.102 10 30 BGEERN N#C[C@H](CCc1ccccc1)c1ccncc1 ZINC000039019442 368409722 /nfs/dbraw/zinc/40/97/22/368409722.db2.gz VTPAFGDWEIKAFD-HNNXBMFYSA-N 0 0 222.291 3.322 10 30 BGEERN N#C[C@@H](CCc1ccccc1)c1ccncc1 ZINC000039019443 368409131 /nfs/dbraw/zinc/40/91/31/368409131.db2.gz VTPAFGDWEIKAFD-OAHLLOKOSA-N 0 0 222.291 3.322 10 30 BGEERN CC(C)[C@H]1C=Cc2ccccc2[C@@H]1C=O ZINC000039039431 358216898 /nfs/dbraw/zinc/21/68/98/358216898.db2.gz WPEAJZSLAUOVFX-TZMCWYRMSA-N 0 0 200.281 3.268 10 30 BGEERN N#Cc1ccc(N)cc1Sc1ccccc1 ZINC000039040542 347174235 /nfs/dbraw/zinc/17/42/35/347174235.db2.gz RMMCVPVNGDXOAJ-UHFFFAOYSA-N 0 0 226.304 3.292 10 30 BGEERN Cc1ccccc1-c1nc2cc(C#N)ccc2[nH]1 ZINC000039041988 358217105 /nfs/dbraw/zinc/21/71/05/358217105.db2.gz JBQUKEZMCCNKCV-UHFFFAOYSA-N 0 0 233.274 3.410 10 30 BGEERN C=CCc1cccc2cc(C(C)=O)oc21 ZINC000039075287 358214122 /nfs/dbraw/zinc/21/41/22/358214122.db2.gz BGRCHFUKYJZMJA-UHFFFAOYSA-N 0 0 200.237 3.364 10 30 BGEERN C=CCc1cc(CC)cc(C(=O)OCC)c1 ZINC000039076038 348814468 /nfs/dbraw/zinc/81/44/68/348814468.db2.gz XHLLZBACBQMXLT-UHFFFAOYSA-N 0 0 218.296 3.154 10 30 BGEERN C=C[C@](C)(O)c1ccc2c(c1)C(C)(C)CS2 ZINC000039076857 348802680 /nfs/dbraw/zinc/80/26/80/348802680.db2.gz KMPWQHCOXVKZDK-AWEZNQCLSA-N 0 0 234.364 3.463 10 30 BGEERN N#Cc1cc(F)ccc1Sc1ccccc1N ZINC000039077342 181088181 /nfs/dbraw/zinc/08/81/81/181088181.db2.gz BDKJKJGJXNQQCM-UHFFFAOYSA-N 0 0 244.294 3.431 10 30 BGEERN C=C1CCCC[C@@H]1NC(=O)OC(C)(C)C ZINC000039093533 188007126 /nfs/dbraw/zinc/00/71/26/188007126.db2.gz HUQNQLKUMJMFTA-JTQLQIEISA-N 0 0 211.305 3.010 10 30 BGEERN C#Cc1ccccc1NC(=O)OC(C)(C)C ZINC000039094053 350285298 /nfs/dbraw/zinc/28/52/98/350285298.db2.gz AFAKFBOLEVUSDT-UHFFFAOYSA-N 0 0 217.268 3.015 10 30 BGEERN C=C1C=C(C)[P@](=O)(OCC)OCC1 ZINC000039099162 188536044 /nfs/dbraw/zinc/53/60/44/188536044.db2.gz QMCHHGFBAGCUJP-ZDUSSCGKSA-N 0 0 202.190 3.096 10 30 BGEERN C=C1C=C(C)[P@@](=O)(OCC)OCC1 ZINC000039099163 188178225 /nfs/dbraw/zinc/17/82/25/188178225.db2.gz QMCHHGFBAGCUJP-CYBMUJFWSA-N 0 0 202.190 3.096 10 30 BGEERN CCOc1ccc([C@@H](C#N)C(C)C)cc1 ZINC000039099219 170557842 /nfs/dbraw/zinc/55/78/42/170557842.db2.gz OFZNVVBYGSVAKU-ZDUSSCGKSA-N 0 0 203.285 3.348 10 30 BGEERN CCOc1ccc([C@H](C#N)C(C)C)cc1 ZINC000039099220 343383092 /nfs/dbraw/zinc/38/30/92/343383092.db2.gz OFZNVVBYGSVAKU-CYBMUJFWSA-N 0 0 203.285 3.348 10 30 BGEERN CCOc1cccc([C@@H](C#N)C(C)C)c1 ZINC000039099221 343382980 /nfs/dbraw/zinc/38/29/80/343382980.db2.gz NDVPOBQLCINDGN-ZDUSSCGKSA-N 0 0 203.285 3.348 10 30 BGEERN CCOc1cccc([C@H](C#N)C(C)C)c1 ZINC000039099222 343383024 /nfs/dbraw/zinc/38/30/24/343383024.db2.gz NDVPOBQLCINDGN-CYBMUJFWSA-N 0 0 203.285 3.348 10 30 BGEERN CCOc1ccccc1[C@@H](C#N)C(C)C ZINC000039099224 343383222 /nfs/dbraw/zinc/38/32/22/343383222.db2.gz PICRMDCCMUNZOG-LBPRGKRZSA-N 0 0 203.285 3.348 10 30 BGEERN CCOc1ccccc1[C@H](C#N)C(C)C ZINC000039099226 343382982 /nfs/dbraw/zinc/38/29/82/343382982.db2.gz PICRMDCCMUNZOG-GFCCVEGCSA-N 0 0 203.285 3.348 10 30 BGEERN C=C(C)Cc1ccc(OC)c(OCC)c1 ZINC000039099462 398046250 /nfs/dbraw/zinc/04/62/50/398046250.db2.gz HTLPPDRTDJIHHB-UHFFFAOYSA-N 0 0 206.285 3.213 10 30 BGEERN CCO[C@@H]1CC(C)=C1C#Cc1ccccc1 ZINC000039099928 411210277 /nfs/dbraw/zinc/21/02/77/411210277.db2.gz IYGBYPRYLVLYLP-OAHLLOKOSA-N 0 0 212.292 3.163 10 30 BGEERN CCO[C@H]1CC(C)=C1C#Cc1ccccc1 ZINC000039099929 348797289 /nfs/dbraw/zinc/79/72/89/348797289.db2.gz IYGBYPRYLVLYLP-HNNXBMFYSA-N 0 0 212.292 3.163 10 30 BGEERN CCOc1cccc(/N=C\c2ccc[nH]2)c1 ZINC000039100468 343383666 /nfs/dbraw/zinc/38/36/66/343383666.db2.gz WTFJSUYGGLMWRE-GDNBJRDFSA-N 0 0 214.268 3.164 10 30 BGEERN C=C(CC)c1c(CC)nn2ccccc12 ZINC000039100621 386559536 /nfs/dbraw/zinc/55/95/36/386559536.db2.gz AUWWXYIVUZWRGB-UHFFFAOYSA-N 0 0 200.285 3.320 10 30 BGEERN C=CCN(CC=C)c1ccccc1CC ZINC000039100737 166340220 /nfs/dbraw/zinc/34/02/20/166340220.db2.gz XPZCWUNQJXLPGM-UHFFFAOYSA-N 0 0 201.313 3.427 10 30 BGEERN C=CCc1c2occ(CC)c2ccc1O ZINC000039100760 188178702 /nfs/dbraw/zinc/17/87/02/188178702.db2.gz UORBKDGZXMNUAX-UHFFFAOYSA-N 0 0 202.253 3.429 10 30 BGEERN CC/N=C(/OCC)c1ccc(CC)cc1 ZINC000039101051 167862284 /nfs/dbraw/zinc/86/22/84/167862284.db2.gz DWQPPNWGQHLHFX-BUHFOSPRSA-N 0 0 205.301 3.052 10 30 BGEERN C#Cc1c(CC)cccc1-c1ccncc1 ZINC000039101200 187331093 /nfs/dbraw/zinc/33/10/93/187331093.db2.gz AURHEHNOBOUOPJ-UHFFFAOYSA-N 0 0 207.276 3.292 10 30 BGEERN CCc1ncccc1-c1cccc(C#N)c1 ZINC000039101272 372868310 /nfs/dbraw/zinc/86/83/10/372868310.db2.gz AVZKWDXVYWSCMD-UHFFFAOYSA-N 0 0 208.264 3.183 10 30 BGEERN CCc1ccc(-c2cccc(C#N)c2)cn1 ZINC000039101273 344848042 /nfs/dbraw/zinc/84/80/42/344848042.db2.gz GQQKNPLHCHVXSL-UHFFFAOYSA-N 0 0 208.264 3.183 10 30 BGEERN CCc1cccc(/N=C\c2ccncc2)c1 ZINC000039101460 171852633 /nfs/dbraw/zinc/85/26/33/171852633.db2.gz CQCDGGHMCXLCRF-WJDWOHSUSA-N 0 0 210.280 3.395 10 30 BGEERN CCc1cccc(/N=C\c2cccnc2)c1 ZINC000039101461 384102885 /nfs/dbraw/zinc/10/28/85/384102885.db2.gz HCACSFJRAPZFCL-WJDWOHSUSA-N 0 0 210.280 3.395 10 30 BGEERN CCc1cccc(/N=C\c2ccccn2)c1 ZINC000039101462 171852249 /nfs/dbraw/zinc/85/22/49/171852249.db2.gz IYEDWDZNGYRPQK-WJDWOHSUSA-N 0 0 210.280 3.395 10 30 BGEERN CCc1ccc2c(N)c(C#N)cc(C)c2c1 ZINC000039101465 188110484 /nfs/dbraw/zinc/11/04/84/188110484.db2.gz GPWYTKMKYXXHLJ-UHFFFAOYSA-N 0 0 210.280 3.165 10 30 BGEERN CCC1(CC)O[C@]12COC(CC)(CC)C2 ZINC000039101619 168463872 /nfs/dbraw/zinc/46/38/72/168463872.db2.gz LRQLMHKYZWMZLR-CYBMUJFWSA-N 0 0 212.333 3.293 10 30 BGEERN CCc1ccc(/C=N\Cc2ccccc2)o1 ZINC000039101719 343383845 /nfs/dbraw/zinc/38/38/45/343383845.db2.gz PJDDDUZHPDVXSV-PTNGSMBKSA-N 0 0 213.280 3.461 10 30 BGEERN CCc1cccc(N2CCCCC2)c1C#N ZINC000039101728 132346247 /nfs/dbraw/zinc/34/62/47/132346247.db2.gz SKEVWRQPNUKITQ-UHFFFAOYSA-N 0 0 214.312 3.111 10 30 BGEERN C=CCc1ccc(OCOCC)c(CC)c1 ZINC000039102213 348802670 /nfs/dbraw/zinc/80/26/70/348802670.db2.gz SFHPXKJZVRLJFH-UHFFFAOYSA-N 0 0 220.312 3.350 10 30 BGEERN CC[C@@H]1O[C@H]1[C@]1(C)Nc2ccccc2S1 ZINC000039102292 350332400 /nfs/dbraw/zinc/33/24/00/350332400.db2.gz DWJHEKKLHXKXTG-MVWJERBFSA-N 0 0 221.325 3.098 10 30 BGEERN CC[C@@H]1O[C@@H]1[C@]1(C)Nc2ccccc2S1 ZINC000039102294 350332708 /nfs/dbraw/zinc/33/27/08/350332708.db2.gz DWJHEKKLHXKXTG-ZMLRMANQSA-N 0 0 221.325 3.098 10 30 BGEERN CCc1cc(C)c(-c2cccc(C#N)c2)cn1 ZINC000039102406 344847188 /nfs/dbraw/zinc/84/71/88/344847188.db2.gz GJMSTQFUMFGYRG-UHFFFAOYSA-N 0 0 222.291 3.491 10 30 BGEERN CCc1cc(-c2cccc(C#N)c2)cc(C)n1 ZINC000039102407 372868708 /nfs/dbraw/zinc/86/87/08/372868708.db2.gz KCSRSZOSVPDXAX-UHFFFAOYSA-N 0 0 222.291 3.491 10 30 BGEERN CCc1ccc(Oc2cnccc2C#N)cc1 ZINC000039102523 384265544 /nfs/dbraw/zinc/26/55/44/384265544.db2.gz RDXGYVKJWMYOKJ-UHFFFAOYSA-N 0 0 224.263 3.308 10 30 BGEERN Cc1cc(C)nc(C#Cc2ccccc2)c1 ZINC000039105552 177934636 /nfs/dbraw/zinc/93/46/36/177934636.db2.gz BSWYAZOGTDGTGP-UHFFFAOYSA-N 0 0 207.276 3.098 10 30 BGEERN COc1ccc(C#Cc2ccccc2)c(C)c1 ZINC000039110411 175050956 /nfs/dbraw/zinc/05/09/56/175050956.db2.gz JQTCCZCIZRDVQQ-UHFFFAOYSA-N 0 0 222.287 3.403 10 30 BGEERN Cc1ccc(O)c(Cc2ccccc2C#N)c1 ZINC000039110633 372871932 /nfs/dbraw/zinc/87/19/32/372871932.db2.gz JKNOJBYFEJXFHJ-UHFFFAOYSA-N 0 0 223.275 3.163 10 30 BGEERN Cc1ccc(NNc2ccc(C#N)cc2)cc1 ZINC000039110636 372871910 /nfs/dbraw/zinc/87/19/10/372871910.db2.gz NTFWELAMMSVQEL-UHFFFAOYSA-N 0 0 223.279 3.306 10 30 BGEERN CCCC1=CC(=O)[C@@](C)(Cc2ccccc2)O1 ZINC000039111218 343385327 /nfs/dbraw/zinc/38/53/27/343385327.db2.gz DWZYJMPIBRZPEI-OAHLLOKOSA-N 0 0 230.307 3.271 10 30 BGEERN CCCC1=CC(=O)[C@](C)(Cc2ccccc2)O1 ZINC000039111219 343385372 /nfs/dbraw/zinc/38/53/72/343385372.db2.gz DWZYJMPIBRZPEI-HNNXBMFYSA-N 0 0 230.307 3.271 10 30 BGEERN N#CC1(c2ccccn2)CCCCCC1 ZINC000039117563 181031873 /nfs/dbraw/zinc/03/18/73/181031873.db2.gz ASUNCSJNBAMFRK-UHFFFAOYSA-N 0 0 200.285 3.197 10 30 BGEERN CC[C@@H]1C=Cc2ccccc2[C@H]1CC=O ZINC000039117789 368409033 /nfs/dbraw/zinc/40/90/33/368409033.db2.gz VNPMQFZSZRXZBW-RISCZKNCSA-N 0 0 200.281 3.412 10 30 BGEERN N#Cc1ccc(-c2cc(=O)c3ccccc3o2)cc1 ZINC000039119560 181093965 /nfs/dbraw/zinc/09/39/65/181093965.db2.gz VDQXIGZGRYCKAE-UHFFFAOYSA-N 0 0 247.253 3.332 10 30 in-vitro BGEERN COc1ccc2c(cccc2CS)c1 ZINC000039119955 175204906 /nfs/dbraw/zinc/20/49/06/175204906.db2.gz XEUIOXICQNEMJP-UHFFFAOYSA-N 0 0 204.294 3.278 10 30 BGEERN Cc1ccc2nc(Br)cc(C#N)c2c1 ZINC000039140309 178973770 /nfs/dbraw/zinc/97/37/70/178973770.db2.gz UXYBZDRVVAYLMH-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN CCCc1nc2c(c(C#N)c1Cl)CCCC2 ZINC000039140336 372885423 /nfs/dbraw/zinc/88/54/23/372885423.db2.gz NKMPIEHZRZGPFK-UHFFFAOYSA-N 0 0 234.730 3.438 10 30 BGEERN CC[C@H]1C=Cc2ccccc2[C@@H]1CC=O ZINC000039149156 343386108 /nfs/dbraw/zinc/38/61/08/343386108.db2.gz VNPMQFZSZRXZBW-SMDDNHRTSA-N 0 0 200.281 3.412 10 30 BGEERN CCCCCC#CCC(OCC)OCC ZINC000039149662 372882049 /nfs/dbraw/zinc/88/20/49/372882049.db2.gz OYMOWDHUHOFIJZ-UHFFFAOYSA-N 0 0 212.333 3.359 10 30 BGEERN Cc1cc(C)c(C)c2c1C[C@](C)(CC#N)O2 ZINC000039149782 368409564 /nfs/dbraw/zinc/40/95/64/368409564.db2.gz HZUSQMPUHPKFHX-AWEZNQCLSA-N 0 0 215.296 3.219 10 30 BGEERN Cc1cc(C)c(C)c2c1C[C@@](C)(CC#N)O2 ZINC000039149783 368409602 /nfs/dbraw/zinc/40/96/02/368409602.db2.gz HZUSQMPUHPKFHX-CQSZACIVSA-N 0 0 215.296 3.219 10 30 BGEERN COc1ccc2cccc3c2c1[C@H](CC#N)C3 ZINC000039150175 368409473 /nfs/dbraw/zinc/40/94/73/368409473.db2.gz COMCADSNVZXFHG-GFCCVEGCSA-N 0 0 223.275 3.402 10 30 BGEERN COc1ccc2cccc3c2c1[C@@H](CC#N)C3 ZINC000039150176 368408422 /nfs/dbraw/zinc/40/84/22/368408422.db2.gz COMCADSNVZXFHG-LBPRGKRZSA-N 0 0 223.275 3.402 10 30 BGEERN Cc1ccc(-c2ccccc2C#N)c(C)c1CO ZINC000039150989 347178198 /nfs/dbraw/zinc/17/81/98/347178198.db2.gz NBUONEVXUHWNCI-UHFFFAOYSA-N 0 0 237.302 3.334 10 30 BGEERN N#Cc1cc2cc(CO)ccc2c(-c2ccoc2)c1 ZINC000039151704 347181020 /nfs/dbraw/zinc/18/10/20/347181020.db2.gz ZCQNJYCGJKQOOC-UHFFFAOYSA-N 0 0 249.269 3.464 10 30 BGEERN CC[C@@H](C=O)c1ccccc1Br ZINC000039170312 345959374 /nfs/dbraw/zinc/95/93/74/345959374.db2.gz RESRULBQIKZRFZ-QMMMGPOBSA-N 0 0 227.101 3.142 10 30 BGEERN CC[C@H](C=O)c1ccccc1Br ZINC000039170313 345959097 /nfs/dbraw/zinc/95/90/97/345959097.db2.gz RESRULBQIKZRFZ-MRVPVSSYSA-N 0 0 227.101 3.142 10 30 BGEERN CC(C)N1CCC(C)(C)c2cc(C#N)ccc21 ZINC000039170404 347182825 /nfs/dbraw/zinc/18/28/25/347182825.db2.gz OQHIIYLCDXGVEW-UHFFFAOYSA-N 0 0 228.339 3.454 10 30 BGEERN O=CCc1ccc(OCC2CCCCC2)cc1 ZINC000039170603 350113259 /nfs/dbraw/zinc/11/32/59/350113259.db2.gz PFKIYXJXNKAHHM-UHFFFAOYSA-N 0 0 232.323 3.387 10 30 BGEERN Cc1ccc(C#N)c2c1oc1ccccc1c2=O ZINC000039170743 368402608 /nfs/dbraw/zinc/40/26/08/368402608.db2.gz MWFJXRXKOKLWQA-UHFFFAOYSA-N 0 0 235.242 3.126 10 30 BGEERN C=CCOc1cc(C(F)(F)F)ccc1F ZINC000039186629 346196843 /nfs/dbraw/zinc/19/68/43/346196843.db2.gz HYHVWBKASQVRDA-UHFFFAOYSA-N 0 0 220.165 3.409 10 30 BGEERN Cc1ccc(C#N)c2oc3ccccc3c(=O)c12 ZINC000039187240 368402737 /nfs/dbraw/zinc/40/27/37/368402737.db2.gz ALZYJRCCEVAGDE-UHFFFAOYSA-N 0 0 235.242 3.126 10 30 BGEERN N#CCC12CC3CC(C1)CC(CC#N)(C3)C2 ZINC000039188828 188473723 /nfs/dbraw/zinc/47/37/23/188473723.db2.gz VPKYOSGTFYMOGE-UHFFFAOYSA-N 0 0 214.312 3.400 10 30 BGEERN C[C@H](C#N)c1cccc(Br)c1 ZINC000039198874 343386892 /nfs/dbraw/zinc/38/68/92/343386892.db2.gz VPZDBSZYIZNISL-SSDOTTSWSA-N 0 0 210.074 3.076 10 30 BGEERN N#CCc1cccc2c(=O)c3ccccc3oc12 ZINC000039199165 358219427 /nfs/dbraw/zinc/21/94/27/358219427.db2.gz JXQMINJYAYBFDB-UHFFFAOYSA-N 0 0 235.242 3.012 10 30 BGEERN Cc1[nH]c(C)c2c1C(C)(C)C[C@]2(C)C#N ZINC000039215346 358219752 /nfs/dbraw/zinc/21/97/52/358219752.db2.gz DQFQNXHAYJOCFW-CYBMUJFWSA-N 0 0 202.301 3.094 10 30 BGEERN Cc1[nH]c(C)c2c1C(C)(C)C[C@@]2(C)C#N ZINC000039215347 358219793 /nfs/dbraw/zinc/21/97/93/358219793.db2.gz DQFQNXHAYJOCFW-ZDUSSCGKSA-N 0 0 202.301 3.094 10 30 BGEERN N#CCc1nc2ccccc2n1-c1ccccc1 ZINC000039220514 181049646 /nfs/dbraw/zinc/04/96/46/181049646.db2.gz PUVJNGYMBOVTNS-UHFFFAOYSA-N 0 0 233.274 3.092 10 30 BGEERN N#CCc1ccc2c(c1)ccc1ccccc1c2=O ZINC000039220551 368409498 /nfs/dbraw/zinc/40/94/98/368409498.db2.gz HCYYMHCNHFPMGN-UHFFFAOYSA-N 0 0 245.281 3.419 10 30 BGEERN COc1ccc2c3c1cccc3C(=O)C=C2 ZINC000039221764 175224139 /nfs/dbraw/zinc/22/41/39/175224139.db2.gz GERKERNYWVDYCC-UHFFFAOYSA-N 0 0 210.232 3.058 10 30 BGEERN CC1CC(C#N)(Sc2ccccc2)C1 ZINC000039234782 372911659 /nfs/dbraw/zinc/91/16/59/372911659.db2.gz LHUOLQGKLQOMHE-UHFFFAOYSA-N 0 0 203.310 3.471 10 30 BGEERN O=CC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000039245493 384112528 /nfs/dbraw/zinc/11/25/28/384112528.db2.gz UPSLNFXWRNIYCT-UHFFFAOYSA-N 0 0 232.229 3.296 10 30 BGEERN N#CC1(c2ccccc2Cl)CCC(=O)CC1 ZINC000039251584 181032085 /nfs/dbraw/zinc/03/20/85/181032085.db2.gz BIMOIQNSDSBDDZ-UHFFFAOYSA-N 0 0 233.698 3.244 10 30 BGEERN N#CC1(c2cccc(Cl)c2)CCC(=O)CC1 ZINC000039251585 181031743 /nfs/dbraw/zinc/03/17/43/181031743.db2.gz PNHZFEULIUHIQX-UHFFFAOYSA-N 0 0 233.698 3.244 10 30 BGEERN N#Cc1sc2cccc(Cl)c2c1N ZINC000039254697 181178450 /nfs/dbraw/zinc/17/84/50/181178450.db2.gz FCDHTEBJSSTCEX-UHFFFAOYSA-N 0 0 208.673 3.009 10 30 BGEERN c1ccc2c(c1)C=Cc1ccccc1C21CO1 ZINC000039269085 358224322 /nfs/dbraw/zinc/22/43/22/358224322.db2.gz IIDCYVSUKHDELI-UHFFFAOYSA-N 0 0 220.271 3.444 10 30 BGEERN C#CCn1c2ccccc2c2c1CCCC2 ZINC000039271269 358224935 /nfs/dbraw/zinc/22/49/35/358224935.db2.gz YJNXZXJVWQOHSJ-UHFFFAOYSA-N 0 0 209.292 3.153 10 30 BGEERN CC(C)[C@@H](C#N)Nc1ccc(Cl)cc1 ZINC000039282362 167340177 /nfs/dbraw/zinc/34/01/77/167340177.db2.gz KNTDGJQREWYKNK-LLVKDONJSA-N 0 0 208.692 3.300 10 30 BGEERN CC(C)[C@H](C#N)Nc1ccc(Cl)cc1 ZINC000039282363 187263748 /nfs/dbraw/zinc/26/37/48/187263748.db2.gz KNTDGJQREWYKNK-NSHDSACASA-N 0 0 208.692 3.300 10 30 BGEERN N#Cc1ccsc1NC(=O)Oc1ccccc1 ZINC000039294930 181161542 /nfs/dbraw/zinc/16/15/42/181161542.db2.gz SFXHERCLFQGLHP-UHFFFAOYSA-N 0 0 244.275 3.231 10 30 BGEERN COc1ccc(CC#N)cc1C(C)(C)C ZINC000039309002 387491691 /nfs/dbraw/zinc/49/16/91/387491691.db2.gz IBFMZPDEURACDX-UHFFFAOYSA-N 0 0 203.285 3.059 10 30 BGEERN Cc1ccc(/C=N\c2ccccc2O)cc1 ZINC000039310580 187773528 /nfs/dbraw/zinc/77/35/28/187773528.db2.gz XZRRPUOQQMEJEF-GDNBJRDFSA-N 0 0 211.264 3.451 10 30 BGEERN N#C[C@H](c1ccccn1)C1CCCCC1 ZINC000039310794 188465807 /nfs/dbraw/zinc/46/58/07/188465807.db2.gz WCUBJXGNOADCQE-LBPRGKRZSA-N 0 0 200.285 3.269 10 30 BGEERN N#C[C@@H](c1ccccn1)C1CCCCC1 ZINC000039310795 387491335 /nfs/dbraw/zinc/49/13/35/387491335.db2.gz WCUBJXGNOADCQE-GFCCVEGCSA-N 0 0 200.285 3.269 10 30 BGEERN N#Cc1cc(OCc2ccccc2)cnc1Cl ZINC000039316985 181092245 /nfs/dbraw/zinc/09/22/45/181092245.db2.gz TYHDMIGJLTYWFO-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN COc1nc(Cl)cc(-c2ccccc2)c1C#N ZINC000039348566 175392195 /nfs/dbraw/zinc/39/21/95/175392195.db2.gz BZNDYAPIQIMFQD-UHFFFAOYSA-N 0 0 244.681 3.282 10 30 BGEERN N#C[C@@H]1c2ccccc2COc2ccccc21 ZINC000039349944 368409208 /nfs/dbraw/zinc/40/92/08/368409208.db2.gz QZQJDRXKYAKUII-CQSZACIVSA-N 0 0 221.259 3.234 10 30 BGEERN N#C[C@H]1c2ccccc2COc2ccccc21 ZINC000039349945 368409422 /nfs/dbraw/zinc/40/94/22/368409422.db2.gz QZQJDRXKYAKUII-AWEZNQCLSA-N 0 0 221.259 3.234 10 30 BGEERN C=C(C)C(=O)OCCCCc1ccccc1 ZINC000039363500 368409825 /nfs/dbraw/zinc/40/98/25/368409825.db2.gz IGVCHZAHFGFESB-UHFFFAOYSA-N 0 0 218.296 3.129 10 30 BGEERN N#CCC(CC#N)c1ccccc1Cl ZINC000039375601 181034812 /nfs/dbraw/zinc/03/48/12/181034812.db2.gz WXTUIXVJQMSGKC-UHFFFAOYSA-N 0 0 204.660 3.251 10 30 BGEERN N#CCC(CC#N)c1cccc(Br)c1 ZINC000039375603 181034841 /nfs/dbraw/zinc/03/48/41/181034841.db2.gz AOEWUMIMHJTSBH-UHFFFAOYSA-N 0 0 249.111 3.360 10 30 BGEERN N#Cc1c(Cl)ccc2cc(Cl)cnc21 ZINC000039392740 181073839 /nfs/dbraw/zinc/07/38/39/181073839.db2.gz ZKAIPXMHVYCWND-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1ccccc1OC(=O)Nc1ccccc1 ZINC000039407423 181148638 /nfs/dbraw/zinc/14/86/38/181148638.db2.gz JJPXSZLCBRATOD-UHFFFAOYSA-N 0 0 238.246 3.169 10 30 BGEERN CC1(C)Oc2c3ccccc3ccc2[C@@H]2O[C@@H]21 ZINC000039426682 490089747 /nfs/dbraw/zinc/08/97/47/490089747.db2.gz IXYLIZOGCGAXEG-KBPBESRZSA-N 0 0 226.275 3.451 10 30 BGEERN CC1(C)Oc2c3ccccc3ccc2[C@H]2O[C@H]21 ZINC000039426684 490089622 /nfs/dbraw/zinc/08/96/22/490089622.db2.gz IXYLIZOGCGAXEG-ZIAGYGMSSA-N 0 0 226.275 3.451 10 30 BGEERN C=C(C)C(=O)c1ccc(Br)cc1 ZINC000039433862 187426835 /nfs/dbraw/zinc/42/68/35/187426835.db2.gz JBABXKFMMMDQNC-UHFFFAOYSA-N 0 0 225.085 3.208 10 30 BGEERN COc1ccc2cc(CCC#N)ccc2c1 ZINC000039475177 175225165 /nfs/dbraw/zinc/22/51/65/175225165.db2.gz RRFXDURUCCMHIA-UHFFFAOYSA-N 0 0 211.264 3.305 10 30 BGEERN Cc1ccccc1[C@@H](C)Nc1ccc(C#N)cn1 ZINC000039537721 179322928 /nfs/dbraw/zinc/32/29/28/179322928.db2.gz ZCQGZAIEPGIVMD-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccccc1[C@H](C)Nc1ccc(C#N)cn1 ZINC000039537722 188215879 /nfs/dbraw/zinc/21/58/79/188215879.db2.gz ZCQGZAIEPGIVMD-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN N#Cc1cccc(N2CCc3ccccc32)c1 ZINC000039601507 373007265 /nfs/dbraw/zinc/00/72/65/373007265.db2.gz XCJBHYVZWZQTEC-UHFFFAOYSA-N 0 0 220.275 3.252 10 30 BGEERN N#CCc1cccc(N2CCc3ccccc32)c1 ZINC000039601513 368409753 /nfs/dbraw/zinc/40/97/53/368409753.db2.gz XTLDVNVFWIESBE-UHFFFAOYSA-N 0 0 234.302 3.447 10 30 BGEERN Cc1cccc([C@@H](C#N)C(=O)CC(C)C)c1 ZINC000039627522 179176835 /nfs/dbraw/zinc/17/68/35/179176835.db2.gz WXJWHURYWZCZRQ-CYBMUJFWSA-N 0 0 215.296 3.217 10 30 BGEERN Cc1cccc([C@H](C#N)C(=O)CC(C)C)c1 ZINC000039627523 179192227 /nfs/dbraw/zinc/19/22/27/179192227.db2.gz WXJWHURYWZCZRQ-ZDUSSCGKSA-N 0 0 215.296 3.217 10 30 BGEERN CC[C@H]1OC2=C(C(=O)CC(C)(C)C2)[C@H](CC)O1 ZINC000039953784 171152588 /nfs/dbraw/zinc/15/25/88/171152588.db2.gz ANLMWRXCQWPRIP-CMPLNLGQSA-N 0 0 238.327 3.191 10 30 BGEERN CC[C@H]1O[C@H](CC)OC2=C1C(=O)CC(C)(C)C2 ZINC000039953785 171150395 /nfs/dbraw/zinc/15/03/95/171150395.db2.gz ANLMWRXCQWPRIP-PWSUYJOCSA-N 0 0 238.327 3.191 10 30 BGEERN CC[C@@H]1OC2=C(C(=O)CC(C)(C)C2)[C@H](CC)O1 ZINC000039953786 171150270 /nfs/dbraw/zinc/15/02/70/171150270.db2.gz ANLMWRXCQWPRIP-JQWIXIFHSA-N 0 0 238.327 3.191 10 30 BGEERN CC(=NOC(=O)Nc1ccccc1)C1CC1 ZINC000040166270 373115485 /nfs/dbraw/zinc/11/54/85/373115485.db2.gz GFENZXZBMHYKQX-NTEUORMPSA-N 0 0 218.256 3.021 10 30 BGEERN CC(=NOC(=O)Nc1ccccc1C)C1CC1 ZINC000040166272 188291562 /nfs/dbraw/zinc/29/15/62/188291562.db2.gz MADKLCIJVZRUQJ-XNTDXEJSSA-N 0 0 232.283 3.329 10 30 BGEERN CN(C)c1ccc(-c2ccccc2C#N)cc1 ZINC000040174868 172547983 /nfs/dbraw/zinc/54/79/83/172547983.db2.gz LJGRGXHTZSFRRM-UHFFFAOYSA-N 0 0 222.291 3.291 10 30 BGEERN Cc1cc(SCC#N)c2ccccc2n1 ZINC000040175056 178218951 /nfs/dbraw/zinc/21/89/51/178218951.db2.gz BKMCUYALCHYJBZ-UHFFFAOYSA-N 0 0 214.293 3.159 10 30 BGEERN Cc1cc(SCC#N)c2cccc(C)c2n1 ZINC000040175058 178218456 /nfs/dbraw/zinc/21/84/56/178218456.db2.gz NGYXPCJYGUJJMI-UHFFFAOYSA-N 0 0 228.320 3.467 10 30 BGEERN Cc1cc(SCC#N)c2cccc(F)c2n1 ZINC000040175074 178218825 /nfs/dbraw/zinc/21/88/25/178218825.db2.gz XHCMZOLNLPTGFY-UHFFFAOYSA-N 0 0 232.283 3.298 10 30 BGEERN Cc1cc(SCC#N)c2cc(F)ccc2n1 ZINC000040175076 178218122 /nfs/dbraw/zinc/21/81/22/178218122.db2.gz HNIFMVFVFRFGQF-UHFFFAOYSA-N 0 0 232.283 3.298 10 30 BGEERN COc1cccc2c(SCC#N)cc(C)nc12 ZINC000040175084 175300472 /nfs/dbraw/zinc/30/04/72/175300472.db2.gz KRDYBZPSMFRJOA-UHFFFAOYSA-N 0 0 244.319 3.168 10 30 BGEERN COc1ccc2c(c1)nc(C)cc2SCC#N ZINC000040175086 175205930 /nfs/dbraw/zinc/20/59/30/175205930.db2.gz JXSJZSGSGHJIRC-UHFFFAOYSA-N 0 0 244.319 3.168 10 30 BGEERN Cc1ccc2nc(SCC#N)cc(C)c2c1 ZINC000040175170 352006808 /nfs/dbraw/zinc/00/68/08/352006808.db2.gz YSUUZXRWVVETSX-UHFFFAOYSA-N 0 0 228.320 3.467 10 30 BGEERN Cc1cc(SCC#N)nc2c(F)cccc12 ZINC000040175182 178217912 /nfs/dbraw/zinc/21/79/12/178217912.db2.gz RNJRLAFKAZNQDK-UHFFFAOYSA-N 0 0 232.283 3.298 10 30 BGEERN Cc1cc(SCC#N)nc2ccc(F)cc12 ZINC000040175184 178218437 /nfs/dbraw/zinc/21/84/37/178218437.db2.gz IUEZUZPZEFVRON-UHFFFAOYSA-N 0 0 232.283 3.298 10 30 BGEERN COc1ccc2nc(SCC#N)cc(C)c2c1 ZINC000040175194 175228678 /nfs/dbraw/zinc/22/86/78/175228678.db2.gz PCFKOOZCFWGOPS-UHFFFAOYSA-N 0 0 244.319 3.168 10 30 BGEERN Cc1cccc2c(SCC#N)ccnc12 ZINC000040175287 179212346 /nfs/dbraw/zinc/21/23/46/179212346.db2.gz CCCHKBVHMWWDOE-UHFFFAOYSA-N 0 0 214.293 3.159 10 30 BGEERN Cc1ccc2nccc(SCC#N)c2c1 ZINC000040175288 373114486 /nfs/dbraw/zinc/11/44/86/373114486.db2.gz HNNBAUBJLSDOJZ-UHFFFAOYSA-N 0 0 214.293 3.159 10 30 BGEERN CCc1cccc2c(SCC#N)ccnc12 ZINC000040175289 171867603 /nfs/dbraw/zinc/86/76/03/171867603.db2.gz AXVZVNBLQTWCPB-UHFFFAOYSA-N 0 0 228.320 3.413 10 30 BGEERN CCc1ccc2nccc(SCC#N)c2c1 ZINC000040175290 171851839 /nfs/dbraw/zinc/85/18/39/171851839.db2.gz HCCNIGRVDKWSBA-UHFFFAOYSA-N 0 0 228.320 3.413 10 30 BGEERN Cc1ccc2c(SCC#N)ccnc2c1C ZINC000040175293 352153085 /nfs/dbraw/zinc/15/30/85/352153085.db2.gz OBWWOVVQTUTGOX-UHFFFAOYSA-N 0 0 228.320 3.467 10 30 BGEERN Cc1cc(C)c2nccc(SCC#N)c2c1 ZINC000040175294 386208293 /nfs/dbraw/zinc/20/82/93/386208293.db2.gz QBQVRVPZELCCEN-UHFFFAOYSA-N 0 0 228.320 3.467 10 30 BGEERN Cc1ccc(C)c2c(SCC#N)ccnc12 ZINC000040175295 352153101 /nfs/dbraw/zinc/15/31/01/352153101.db2.gz QVOVLKLUBVNVQD-UHFFFAOYSA-N 0 0 228.320 3.467 10 30 BGEERN C=CCCOc1nc2ccccc2cc1C=O ZINC000040177232 166289647 /nfs/dbraw/zinc/28/96/47/166289647.db2.gz QIWDJRVZPPZVOB-UHFFFAOYSA-N 0 0 227.263 3.002 10 30 BGEERN C=CCNC(=O)c1cc(-c2ccccc2)oc1C ZINC000040178670 166392165 /nfs/dbraw/zinc/39/21/65/166392165.db2.gz KGSCXHXBTISTMY-UHFFFAOYSA-N 0 0 241.290 3.171 10 30 BGEERN N#CC1(NC(=O)C2CCCCC2)CCCCCC1 ZINC000040221563 181029672 /nfs/dbraw/zinc/02/96/72/181029672.db2.gz BETZUPMJDMWVFA-UHFFFAOYSA-N 0 0 248.370 3.299 10 30 BGEERN N#CC1(NC(=O)CC2CCCC2)CCCCCC1 ZINC000040221587 181029820 /nfs/dbraw/zinc/02/98/20/181029820.db2.gz YZZIBQQXCZSHKG-UHFFFAOYSA-N 0 0 248.370 3.299 10 30 BGEERN N#CC1(NC(=O)c2cccs2)CCCCCC1 ZINC000040221611 181030875 /nfs/dbraw/zinc/03/08/75/181030875.db2.gz PUTNYECZXZGOFH-UHFFFAOYSA-N 0 0 248.351 3.094 10 30 BGEERN N#CC1(NC(=O)c2ccsc2)CCCCCC1 ZINC000040221661 181030716 /nfs/dbraw/zinc/03/07/16/181030716.db2.gz HIKYWVYDCCPNJK-UHFFFAOYSA-N 0 0 248.351 3.094 10 30 BGEERN CC(C)CCC(=O)NC1(C#N)CCCCCC1 ZINC000040221693 166791790 /nfs/dbraw/zinc/79/17/90/166791790.db2.gz WRFYVMRNSJUWTN-UHFFFAOYSA-N 0 0 236.359 3.155 10 30 BGEERN N#CC1(NC(=O)c2ccco2)CCCCCCC1 ZINC000040222008 181030922 /nfs/dbraw/zinc/03/09/22/181030922.db2.gz HZDWEKAPJLDNQA-UHFFFAOYSA-N 0 0 246.310 3.016 10 30 BGEERN N#CC1(NC(=O)C2CCCC2)CCCCCCC1 ZINC000040222050 181029417 /nfs/dbraw/zinc/02/94/17/181029417.db2.gz VDHZUZKZMZAHGO-UHFFFAOYSA-N 0 0 248.370 3.299 10 30 BGEERN N#CC1(NC(=O)c2ccoc2)CCCCCCC1 ZINC000040222141 181030547 /nfs/dbraw/zinc/03/05/47/181030547.db2.gz IHVYGZFDMYPRMQ-UHFFFAOYSA-N 0 0 246.310 3.016 10 30 BGEERN CC[C@H](C)C(=O)NC1(C#N)CCCCCCC1 ZINC000040222151 171250204 /nfs/dbraw/zinc/25/02/04/171250204.db2.gz DVTALHRPFKDKIT-LBPRGKRZSA-N 0 0 236.359 3.155 10 30 BGEERN CC(C)(C)C(=O)NC1(C#N)CCCCCCC1 ZINC000040222155 166528597 /nfs/dbraw/zinc/52/85/97/166528597.db2.gz ZPYIHIZZFFRPCD-UHFFFAOYSA-N 0 0 236.359 3.155 10 30 BGEERN N#Cc1ccc(OC2CCCCCC2)nc1 ZINC000040228003 181127735 /nfs/dbraw/zinc/12/77/35/181127735.db2.gz XHLXOFTXNSJGQX-UHFFFAOYSA-N 0 0 216.284 3.055 10 30 BGEERN C=C(Br)CNc1cccc(F)c1F ZINC000040230638 352593897 /nfs/dbraw/zinc/59/38/97/352593897.db2.gz BXTGAIFBEAAXDW-UHFFFAOYSA-N 0 0 248.070 3.285 10 30 BGEERN C=C(Cl)CNc1cccc(F)c1F ZINC000040230639 373126337 /nfs/dbraw/zinc/12/63/37/373126337.db2.gz KQWXZYSXXUMVAF-UHFFFAOYSA-N 0 0 203.619 3.129 10 30 BGEERN C#CCn1c(/C=C/c2ccco2)nc2ccccc21 ZINC000040238631 188397277 /nfs/dbraw/zinc/39/72/77/188397277.db2.gz MJQOHENMFPAXCG-MDZDMXLPSA-N 0 0 248.285 3.433 10 30 BGEERN C=CCn1c2cc(C)c(C)cc2n(C(=C)C)c1=O ZINC000040311210 187353535 /nfs/dbraw/zinc/35/35/35/187353535.db2.gz QRJRBOQBMKESHC-UHFFFAOYSA-N 0 0 242.322 3.096 10 30 BGEERN C=C1CC[C@@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@H]12 ZINC000040422268 188216002 /nfs/dbraw/zinc/21/60/02/188216002.db2.gz NETSQGRTUNRXEO-RQJABVFESA-N 0 0 230.307 3.017 10 30 BGEERN N#C[C@H]1CCc2c(Br)cccc2C1 ZINC000040443049 181070088 /nfs/dbraw/zinc/07/00/88/181070088.db2.gz CEDICYDSDMDGOR-QMMMGPOBSA-N 0 0 236.112 3.078 10 30 BGEERN N#C[C@@H]1CCc2c(Br)cccc2C1 ZINC000040443050 181060911 /nfs/dbraw/zinc/06/09/11/181060911.db2.gz CEDICYDSDMDGOR-MRVPVSSYSA-N 0 0 236.112 3.078 10 30 BGEERN N#Cc1ccc(Oc2ccccc2N)cc1F ZINC000040443195 187427850 /nfs/dbraw/zinc/42/78/50/187427850.db2.gz BOBWDBBHBGKVID-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN CCC1CCC(C#N)(NC(=O)C(C)(C)C)CC1 ZINC000040452001 187428390 /nfs/dbraw/zinc/42/83/90/187428390.db2.gz KTHVPGCUZILYKK-UHFFFAOYSA-N 0 0 236.359 3.011 10 30 BGEERN N#Cc1ccc(NCc2cscn2)cc1Cl ZINC000040504141 181124768 /nfs/dbraw/zinc/12/47/68/181124768.db2.gz GUWFHPXEUPMGJC-UHFFFAOYSA-N 0 0 249.726 3.280 10 30 BGEERN CC#CC/C=C\C=C\SCCCC(=O)OC ZINC000040504142 358236961 /nfs/dbraw/zinc/23/69/61/358236961.db2.gz DDPOIBURIAPPNO-BQGCWICQSA-N 0 0 238.352 3.156 10 30 BGEERN N#Cc1ccc(Cl)cc1NCc1cscn1 ZINC000040504295 181111601 /nfs/dbraw/zinc/11/16/01/181111601.db2.gz WRJZWBHHXVCUKV-UHFFFAOYSA-N 0 0 249.726 3.280 10 30 BGEERN CC1(C)OC(/C=C/c2ccsc2)=CC1=O ZINC000040505275 188306533 /nfs/dbraw/zinc/30/65/33/188306533.db2.gz UBFYCWGSMQYJTG-ONEGZZNKSA-N 0 0 220.293 3.023 10 30 BGEERN Cc1cc(C)c(C#N)c(OCc2ccccc2)n1 ZINC000040509033 373357154 /nfs/dbraw/zinc/35/71/54/373357154.db2.gz FQKNEAIDZDYFNA-UHFFFAOYSA-N 0 0 238.290 3.149 10 30 BGEERN N#Cc1cccnc1-c1nc2ccccc2s1 ZINC000040537994 181150564 /nfs/dbraw/zinc/15/05/64/181150564.db2.gz ZOVDEGYAZXJVFY-UHFFFAOYSA-N 0 0 237.287 3.230 10 30 BGEERN N#CCc1ncc(-c2ccc3c(c2)CCCC3)o1 ZINC000040543119 181049893 /nfs/dbraw/zinc/04/98/93/181049893.db2.gz WJVUGZCMRPTSQN-UHFFFAOYSA-N 0 0 238.290 3.286 10 30 BGEERN Cc1ccc(-c2cnc(CC#N)o2)cc1C ZINC000040543125 178329056 /nfs/dbraw/zinc/32/90/56/178329056.db2.gz UOJXMWWIKBFRGE-UHFFFAOYSA-N 0 0 212.252 3.025 10 30 BGEERN N#CCc1ncc(-c2ccc(Cl)cc2)o1 ZINC000040543141 526487590 /nfs/dbraw/zinc/48/75/90/526487590.db2.gz FCSVTNDOTPWPLJ-UHFFFAOYSA-N 0 0 218.643 3.061 10 30 BGEERN C(#Cc1cccs1)COc1ccccc1 ZINC000040584606 166225709 /nfs/dbraw/zinc/22/57/09/166225709.db2.gz NKVLZCOKODPKKM-UHFFFAOYSA-N 0 0 214.289 3.179 10 30 BGEERN C/C(=C\c1ccccc1)C1=CC(=O)C(C)(C)O1 ZINC000040639562 358244803 /nfs/dbraw/zinc/24/48/03/358244803.db2.gz IJJRQAIMOXCBOL-PKNBQFBNSA-N 0 0 228.291 3.352 10 30 BGEERN N#Cc1ccccc1Sc1nccs1 ZINC000040676747 359766387 /nfs/dbraw/zinc/76/63/87/359766387.db2.gz IBXHUTJGYPXMOR-UHFFFAOYSA-N 0 0 218.306 3.166 10 30 BGEERN N#CCCNc1ccc(F)c(C(F)(F)F)c1 ZINC000040712970 187264774 /nfs/dbraw/zinc/26/47/74/187264774.db2.gz HYUGYOWTDZQEKR-UHFFFAOYSA-N 0 0 232.180 3.170 10 30 BGEERN Cc1cccc(C)c1N=C1NC(=N)c2ccccc21 ZINC000040802660 179029505 /nfs/dbraw/zinc/02/95/05/179029505.db2.gz XJDSCCXMLKJRJL-UHFFFAOYSA-N 0 0 249.317 3.101 10 30 BGEERN CC1=C(c2ccc3[nH]ccc3c2)CCC1=O ZINC000040835256 168087747 /nfs/dbraw/zinc/08/77/47/168087747.db2.gz KJARNAHKJXQEPL-UHFFFAOYSA-N 0 0 211.264 3.304 10 30 BGEERN CCc1ccc(NC(C)=CC(C)=O)cc1 ZINC000040836446 384166591 /nfs/dbraw/zinc/16/65/91/384166591.db2.gz ZQEYPHUWMPHNAA-MDZDMXLPSA-N 0 0 203.285 3.154 10 30 BGEERN N#C[C@H]1CCc2cc(-c3cccnc3)ccc2C1 ZINC000040860899 181069491 /nfs/dbraw/zinc/06/94/91/181069491.db2.gz RNYRVOLWCLUVFC-LBPRGKRZSA-N 0 0 234.302 3.377 10 30 BGEERN N#C[C@@H]1CCc2cc(-c3cccnc3)ccc2C1 ZINC000040860901 181061010 /nfs/dbraw/zinc/06/10/10/181061010.db2.gz RNYRVOLWCLUVFC-GFCCVEGCSA-N 0 0 234.302 3.377 10 30 BGEERN C=C1C(=O)O[C@@H]2CC(=C)[C@@H]3CC=C(C)[C@@H]3C[C@H]12 ZINC000040873775 560078871 /nfs/dbraw/zinc/07/88/71/560078871.db2.gz KREYKRAJLBRHAZ-IGQOVBAYSA-N 0 0 230.307 3.017 10 30 biogenic BGEERN Cc1ccc(C(=O)/C=C/c2ccc(N)cc2)cc1 ZINC000040891890 178368485 /nfs/dbraw/zinc/36/84/85/178368485.db2.gz UUDOELBGKMGBFQ-IZZDOVSWSA-N 0 0 237.302 3.473 10 30 BGEERN COc1cccc([C@@H](C#N)C(=O)C2CCCC2)c1 ZINC000040907845 175285384 /nfs/dbraw/zinc/28/53/84/175285384.db2.gz IYWOVEAJOCCBJJ-CQSZACIVSA-N 0 0 243.306 3.062 10 30 BGEERN COc1cccc([C@H](C#N)C(=O)C2CCCC2)c1 ZINC000040907846 175291712 /nfs/dbraw/zinc/29/17/12/175291712.db2.gz IYWOVEAJOCCBJJ-AWEZNQCLSA-N 0 0 243.306 3.062 10 30 BGEERN N#Cc1ccc2c(c1)CCC(c1cccnc1)=C2 ZINC000040976975 181132357 /nfs/dbraw/zinc/13/23/57/181132357.db2.gz XVEPMZGBTHRPOR-UHFFFAOYSA-N 0 0 232.286 3.440 10 30 BGEERN CC[C@H](C)Sc1ccc(N)cc1C#N ZINC000041021748 171357371 /nfs/dbraw/zinc/35/73/71/171357371.db2.gz QJGMCEISXXWYHG-QMMMGPOBSA-N 0 0 206.314 3.031 10 30 BGEERN CC(C)(C)Sc1ccc(N)cc1C#N ZINC000041021754 374062092 /nfs/dbraw/zinc/06/20/92/374062092.db2.gz JOEXOFVGWMHDJO-UHFFFAOYSA-N 0 0 206.314 3.031 10 30 BGEERN N#Cc1cc(N)ccc1Sc1cccs1 ZINC000041021761 181089339 /nfs/dbraw/zinc/08/93/39/181089339.db2.gz XJZBMCMTKLONAU-UHFFFAOYSA-N 0 0 232.333 3.353 10 30 BGEERN N#Cc1cc(N)ccc1SCc1ccco1 ZINC000041021764 181089219 /nfs/dbraw/zinc/08/92/19/181089219.db2.gz YBBDGGBOXOAJCT-UHFFFAOYSA-N 0 0 230.292 3.026 10 30 BGEERN Cc1ccsc1C(=O)[C@@H](C#N)C(C)C ZINC000041045619 361183127 /nfs/dbraw/zinc/18/31/27/361183127.db2.gz JOGKTTOFPZBRAK-VIFPVBQESA-N 0 0 207.298 3.035 10 30 BGEERN Cc1ccsc1C(=O)[C@H](C#N)C(C)C ZINC000041045620 361182463 /nfs/dbraw/zinc/18/24/63/361182463.db2.gz JOGKTTOFPZBRAK-SECBINFHSA-N 0 0 207.298 3.035 10 30 BGEERN CC(C)[C@@H](C#N)C(=O)c1cccc(Cl)c1 ZINC000041045671 361182621 /nfs/dbraw/zinc/18/26/21/361182621.db2.gz XRVQFXCGUXRSNX-LLVKDONJSA-N 0 0 221.687 3.318 10 30 BGEERN CC(C)[C@H](C#N)C(=O)c1cccc(Cl)c1 ZINC000041045672 361182679 /nfs/dbraw/zinc/18/26/79/361182679.db2.gz XRVQFXCGUXRSNX-NSHDSACASA-N 0 0 221.687 3.318 10 30 BGEERN N#C[C@H](Nc1ccc(Cl)cc1)C1CC1 ZINC000041047345 361182538 /nfs/dbraw/zinc/18/25/38/361182538.db2.gz SXPKAELYBIRCTB-NSHDSACASA-N 0 0 206.676 3.054 10 30 BGEERN N#C[C@@H](Nc1ccc(Cl)cc1)C1CC1 ZINC000041047346 361183255 /nfs/dbraw/zinc/18/32/55/361183255.db2.gz SXPKAELYBIRCTB-LLVKDONJSA-N 0 0 206.676 3.054 10 30 BGEERN Cc1ccc(NC2(C#N)CCSCC2)cc1 ZINC000041048767 188292796 /nfs/dbraw/zinc/29/27/96/188292796.db2.gz ALEMMHZHWLBPNW-UHFFFAOYSA-N 0 0 232.352 3.196 10 30 BGEERN N#CC1(Nc2ccc(F)cc2)CCSCC1 ZINC000041048768 181030842 /nfs/dbraw/zinc/03/08/42/181030842.db2.gz MEHFJUOOFKSDGE-UHFFFAOYSA-N 0 0 236.315 3.027 10 30 BGEERN Cc1cccc(NC2(C#N)CCSCC2)c1 ZINC000041048771 188292811 /nfs/dbraw/zinc/29/28/11/188292811.db2.gz ZOXSQSQIIAHFNN-UHFFFAOYSA-N 0 0 232.352 3.196 10 30 BGEERN N#CC1(Nc2cccc(F)c2)CCSCC1 ZINC000041048772 181030910 /nfs/dbraw/zinc/03/09/10/181030910.db2.gz KLMYUNSUGYLBFM-UHFFFAOYSA-N 0 0 236.315 3.027 10 30 BGEERN Cc1ccccc1NC1(C#N)CCSCC1 ZINC000041048775 179303079 /nfs/dbraw/zinc/30/30/79/179303079.db2.gz ULCSOCAQFKKICL-UHFFFAOYSA-N 0 0 232.352 3.196 10 30 BGEERN N#CC1(Nc2ccccc2F)CCSCC1 ZINC000041048778 181030153 /nfs/dbraw/zinc/03/01/53/181030153.db2.gz GSBYYCIAVKFUHU-UHFFFAOYSA-N 0 0 236.315 3.027 10 30 BGEERN N#CC1(NC2CCCCCC2)CCSCC1 ZINC000041048805 181030164 /nfs/dbraw/zinc/03/01/64/181030164.db2.gz TZOYLGFCKRSPMD-UHFFFAOYSA-N 0 0 238.400 3.088 10 30 BGEERN Cc1ccc(-c2ccc(N)cc2C#N)s1 ZINC000041048973 178325226 /nfs/dbraw/zinc/32/52/26/178325226.db2.gz RAUDXEBVPKYWFE-UHFFFAOYSA-N 0 0 214.293 3.177 10 30 BGEERN CC(C)[C@@H](C#N)Nc1cccc(Cl)c1 ZINC000041049466 167340546 /nfs/dbraw/zinc/34/05/46/167340546.db2.gz ARVRZVLXOOHHKJ-LLVKDONJSA-N 0 0 208.692 3.300 10 30 BGEERN CC(C)[C@@H](C#N)Nc1ccccc1Cl ZINC000041049474 167340826 /nfs/dbraw/zinc/34/08/26/167340826.db2.gz FSNBBSSPMZNQED-LLVKDONJSA-N 0 0 208.692 3.300 10 30 BGEERN CC(C)[C@H](C#N)Nc1ccccc1Cl ZINC000041049475 387942196 /nfs/dbraw/zinc/94/21/96/387942196.db2.gz FSNBBSSPMZNQED-NSHDSACASA-N 0 0 208.692 3.300 10 30 BGEERN C[C@@H](C#N)c1ccc(Br)s1 ZINC000041062081 175599849 /nfs/dbraw/zinc/59/98/49/175599849.db2.gz WOXCFLSUYMNAMP-YFKPBYRVSA-N 0 0 216.103 3.138 10 30 BGEERN C[C@H](C#N)c1ccc(Br)s1 ZINC000041062082 361242974 /nfs/dbraw/zinc/24/29/74/361242974.db2.gz WOXCFLSUYMNAMP-RXMQYKEDSA-N 0 0 216.103 3.138 10 30 BGEERN Cc1sc(CC#N)nc1-c1cccs1 ZINC000041062110 361242466 /nfs/dbraw/zinc/24/24/66/361242466.db2.gz IAMNEZVWXLEDFP-UHFFFAOYSA-N 0 0 220.322 3.246 10 30 BGEERN C[C@@H](c1ccccc1)[C@@H](C#N)N1CCCCC1 ZINC000041086161 176021544 /nfs/dbraw/zinc/02/15/44/176021544.db2.gz HHTZZHIBNRXPEY-DZGCQCFKSA-N 0 0 228.339 3.168 10 30 BGEERN C[C@H](c1ccccc1)[C@@H](C#N)N1CCCCC1 ZINC000041086162 177040043 /nfs/dbraw/zinc/04/00/43/177040043.db2.gz HHTZZHIBNRXPEY-UKRRQHHQSA-N 0 0 228.339 3.168 10 30 BGEERN C[C@H](c1ccccc1)[C@H](C#N)N1CCCCC1 ZINC000041086166 177040427 /nfs/dbraw/zinc/04/04/27/177040427.db2.gz HHTZZHIBNRXPEY-HIFRSBDPSA-N 0 0 228.339 3.168 10 30 BGEERN O=C[C@@H](c1ccc(Cl)s1)C1CC1 ZINC000041210525 182855429 /nfs/dbraw/zinc/85/54/29/182855429.db2.gz LGULONPETYVKSQ-SSDOTTSWSA-N 0 0 200.690 3.094 10 30 BGEERN CC(C)[C@H](C=O)c1ccc(Cl)s1 ZINC000041211444 187264733 /nfs/dbraw/zinc/26/47/33/187264733.db2.gz UMAVFPVBMMMABZ-ZETCQYMHSA-N 0 0 202.706 3.340 10 30 BGEERN N#Cc1ccc(-c2ccc(F)cc2)s1 ZINC000041211494 181095065 /nfs/dbraw/zinc/09/50/65/181095065.db2.gz GOXTWHJIUUISMQ-UHFFFAOYSA-N 0 0 203.241 3.426 10 30 BGEERN CC[C@@H](C#N)c1ccc(OC)c(Cl)c1 ZINC000041219076 170659892 /nfs/dbraw/zinc/65/98/92/170659892.db2.gz CCNJSSNZKXPSKF-QMMMGPOBSA-N 0 0 209.676 3.366 10 30 BGEERN CC[C@H](C#N)c1ccc(OC)c(Cl)c1 ZINC000041219078 171221340 /nfs/dbraw/zinc/22/13/40/171221340.db2.gz CCNJSSNZKXPSKF-MRVPVSSYSA-N 0 0 209.676 3.366 10 30 BGEERN CC[C@@H](C#N)c1cc(Cl)ccc1OC ZINC000041219082 170660340 /nfs/dbraw/zinc/66/03/40/170660340.db2.gz MVWPOVKNMTYWOF-QMMMGPOBSA-N 0 0 209.676 3.366 10 30 BGEERN CC[C@H](C#N)c1cc(Cl)ccc1OC ZINC000041219084 171221431 /nfs/dbraw/zinc/22/14/31/171221431.db2.gz MVWPOVKNMTYWOF-MRVPVSSYSA-N 0 0 209.676 3.366 10 30 BGEERN CC(C)(C#N)COc1ccccc1Cl ZINC000041219098 374120725 /nfs/dbraw/zinc/12/07/25/374120725.db2.gz MGOWFQBIZVWHEP-UHFFFAOYSA-N 0 0 209.676 3.269 10 30 BGEERN CC(C)(C#N)COc1cccc(Cl)c1 ZINC000041219102 166501119 /nfs/dbraw/zinc/50/11/19/166501119.db2.gz NHBKPVRPWHQYDC-UHFFFAOYSA-N 0 0 209.676 3.269 10 30 BGEERN CC(C)(C#N)COc1ccc(Cl)cc1 ZINC000041219106 343416933 /nfs/dbraw/zinc/41/69/33/343416933.db2.gz JLCOYFPEMVZCPS-UHFFFAOYSA-N 0 0 209.676 3.269 10 30 BGEERN COc1ccc(C(C)(C)C#N)cc1Cl ZINC000041219119 175067045 /nfs/dbraw/zinc/06/70/45/175067045.db2.gz CCDHQRMXUVQGIF-UHFFFAOYSA-N 0 0 209.676 3.150 10 30 BGEERN COc1ccccc1[C@@H](C#N)C1CCCC1 ZINC000041228323 175343470 /nfs/dbraw/zinc/34/34/70/175343470.db2.gz PJFBJYFPSMFZGW-ZDUSSCGKSA-N 0 0 215.296 3.493 10 30 BGEERN COc1ccccc1[C@H](C#N)C1CCCC1 ZINC000041228325 175349693 /nfs/dbraw/zinc/34/96/93/175349693.db2.gz PJFBJYFPSMFZGW-CYBMUJFWSA-N 0 0 215.296 3.493 10 30 BGEERN COc1cccc([C@@H](C#N)C2CCCC2)c1 ZINC000041228327 175286054 /nfs/dbraw/zinc/28/60/54/175286054.db2.gz NWUZEKIRHHVHCM-AWEZNQCLSA-N 0 0 215.296 3.493 10 30 BGEERN COc1cccc([C@H](C#N)C2CCCC2)c1 ZINC000041228329 175291587 /nfs/dbraw/zinc/29/15/87/175291587.db2.gz NWUZEKIRHHVHCM-CQSZACIVSA-N 0 0 215.296 3.493 10 30 BGEERN COc1ccc([C@@H](C#N)C2CCCC2)cc1 ZINC000041228331 187602640 /nfs/dbraw/zinc/60/26/40/187602640.db2.gz SZBFGZFETJBAEM-AWEZNQCLSA-N 0 0 215.296 3.493 10 30 BGEERN COc1ccc([C@H](C#N)C2CCCC2)cc1 ZINC000041228333 343417394 /nfs/dbraw/zinc/41/73/94/343417394.db2.gz SZBFGZFETJBAEM-CQSZACIVSA-N 0 0 215.296 3.493 10 30 BGEERN Cc1cc(OCCS)cc(C)c1Cl ZINC000041229441 178211248 /nfs/dbraw/zinc/21/12/48/178211248.db2.gz VJVBEPZOGWUSIU-UHFFFAOYSA-N 0 0 216.733 3.265 10 30 BGEERN CC(C)(C=O)c1ccc(Cl)cc1Cl ZINC000041229447 187945742 /nfs/dbraw/zinc/94/57/42/187945742.db2.gz AUXYSQBHPNXKSA-UHFFFAOYSA-N 0 0 217.095 3.470 10 30 BGEERN CC(C)(C=O)c1ccc(Cl)c(Cl)c1 ZINC000041229449 361464942 /nfs/dbraw/zinc/46/49/42/361464942.db2.gz FTWVIYPHWMWDLK-UHFFFAOYSA-N 0 0 217.095 3.470 10 30 BGEERN CC(C)(C)c1ccc2c(c1)/C(=N/O)CCC2 ZINC000041230444 358255021 /nfs/dbraw/zinc/25/50/21/358255021.db2.gz IJEGUPAKQMPSHU-FYWRMAATSA-N 0 0 217.312 3.499 10 30 BGEERN N#C[C@H]1C[C@H]1c1cccc(Br)c1 ZINC000041239262 181070759 /nfs/dbraw/zinc/07/07/59/181070759.db2.gz YGSVYIHMKNVVDA-SCZZXKLOSA-N 0 0 222.085 3.076 10 30 BGEERN N#C[C@H]1C[C@@H]1c1cccc(Br)c1 ZINC000041239265 181070828 /nfs/dbraw/zinc/07/08/28/181070828.db2.gz YGSVYIHMKNVVDA-PSASIEDQSA-N 0 0 222.085 3.076 10 30 BGEERN N#C[C@@H]1C[C@H]1c1cccc(Br)c1 ZINC000041239268 181061695 /nfs/dbraw/zinc/06/16/95/181061695.db2.gz YGSVYIHMKNVVDA-WPRPVWTQSA-N 0 0 222.085 3.076 10 30 BGEERN N#C[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000041239271 181061667 /nfs/dbraw/zinc/06/16/67/181061667.db2.gz YGSVYIHMKNVVDA-WCBMZHEXSA-N 0 0 222.085 3.076 10 30 BGEERN SCCOc1cc(Cl)ccc1Cl ZINC000041241865 187265118 /nfs/dbraw/zinc/26/51/18/187265118.db2.gz NWRSNKDQNIDRIK-UHFFFAOYSA-N 0 0 223.124 3.302 10 30 BGEERN SCCOc1ccc(Cl)c(Cl)c1 ZINC000041241874 374122390 /nfs/dbraw/zinc/12/23/90/374122390.db2.gz OWNKPJQIYPSADY-UHFFFAOYSA-N 0 0 223.124 3.302 10 30 BGEERN COc1cc(C)ccc1OCCCCS ZINC000041247378 174969323 /nfs/dbraw/zinc/96/93/23/174969323.db2.gz QBARLECQRLZZRW-UHFFFAOYSA-N 0 0 226.341 3.092 10 30 BGEERN C=C(C)COc1ccc([C@H](C)O)cc1Cl ZINC000041247747 187631192 /nfs/dbraw/zinc/63/11/92/187631192.db2.gz ZWFGFXDHURFPFR-VIFPVBQESA-N 0 0 226.703 3.348 10 30 BGEERN N#CCC(=O)Cc1ccc(Cl)cc1Cl ZINC000041249519 181033410 /nfs/dbraw/zinc/03/34/10/181033410.db2.gz PFWKBOQXWWPTBX-UHFFFAOYSA-N 0 0 228.078 3.019 10 30 BGEERN N#CCC(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000041249525 181033351 /nfs/dbraw/zinc/03/33/51/181033351.db2.gz CMJKAWVIRRBTLS-UHFFFAOYSA-N 0 0 228.078 3.019 10 30 BGEERN SCCCCOc1cccc2cccnc21 ZINC000041261252 188293220 /nfs/dbraw/zinc/29/32/20/188293220.db2.gz VCSISWBPAKLPMJ-UHFFFAOYSA-N 0 0 233.336 3.324 10 30 BGEERN O=C[C@@H](c1ccc(Br)cc1)C1CC1 ZINC000041281406 182854951 /nfs/dbraw/zinc/85/49/51/182854951.db2.gz PHXZGFJLHDSVJL-LLVKDONJSA-N 0 0 239.112 3.142 10 30 BGEERN COc1ccc([C@H](C)C#N)cc1Br ZINC000041283137 175187231 /nfs/dbraw/zinc/18/72/31/175187231.db2.gz DETPXTXWHRRBJD-SSDOTTSWSA-N 0 0 240.100 3.085 10 30 BGEERN COc1ccc(Br)cc1[C@@H](C)C#N ZINC000041283140 175051288 /nfs/dbraw/zinc/05/12/88/175051288.db2.gz CVNYBKUJVKTUQH-ZETCQYMHSA-N 0 0 240.100 3.085 10 30 BGEERN COc1ccc(Br)cc1[C@H](C)C#N ZINC000041283143 175051469 /nfs/dbraw/zinc/05/14/69/175051469.db2.gz CVNYBKUJVKTUQH-SSDOTTSWSA-N 0 0 240.100 3.085 10 30 BGEERN CCOC(=O)C[C@@H](C#N)c1ccc(C(C)C)cc1 ZINC000041296013 358282655 /nfs/dbraw/zinc/28/26/55/358282655.db2.gz NARPDUDUGUFABF-AWEZNQCLSA-N 0 0 245.322 3.370 10 30 BGEERN CCOC(=O)C[C@H](C#N)c1ccc(C(C)C)cc1 ZINC000041296014 358282914 /nfs/dbraw/zinc/28/29/14/358282914.db2.gz NARPDUDUGUFABF-CQSZACIVSA-N 0 0 245.322 3.370 10 30 BGEERN C[C@](C#N)(Cc1ccccc1F)N1CCCCC1 ZINC000041297590 177440597 /nfs/dbraw/zinc/44/05/97/177440597.db2.gz UNNMCWARVRHEGO-OAHLLOKOSA-N 0 0 246.329 3.136 10 30 BGEERN C[C@@](C#N)(Cc1ccccc1F)N1CCCCC1 ZINC000041297592 176507906 /nfs/dbraw/zinc/50/79/06/176507906.db2.gz UNNMCWARVRHEGO-HNNXBMFYSA-N 0 0 246.329 3.136 10 30 BGEERN CC(C)[C@@H](C=O)c1ccc(Br)s1 ZINC000041298700 187775931 /nfs/dbraw/zinc/77/59/31/187775931.db2.gz RFHQPZWJTNALME-SSDOTTSWSA-N 0 0 247.157 3.449 10 30 BGEERN C#CCOc1cc(Cl)ccc1Cl ZINC000041634711 374169305 /nfs/dbraw/zinc/16/93/05/374169305.db2.gz FJWSGXDVDSVXLY-UHFFFAOYSA-N 0 0 201.052 3.005 10 30 BGEERN C#CCOc1ccc(C(C)(C)C)cc1C ZINC000041634723 187459000 /nfs/dbraw/zinc/45/90/00/187459000.db2.gz ZJENOHDHAGDCGN-UHFFFAOYSA-N 0 0 202.297 3.305 10 30 BGEERN N#C[C@H](NCc1cccs1)c1cccs1 ZINC000041671859 181065934 /nfs/dbraw/zinc/06/59/34/181065934.db2.gz FANDIPRCTJDRGR-JTQLQIEISA-N 0 0 234.349 3.164 10 30 BGEERN N#C[C@@H](NCc1cccs1)c1cccs1 ZINC000041671860 181057500 /nfs/dbraw/zinc/05/75/00/181057500.db2.gz FANDIPRCTJDRGR-SNVBAGLBSA-N 0 0 234.349 3.164 10 30 BGEERN CC[C@H](C)N[C@@H](C#N)c1ccc(C)s1 ZINC000041675677 171345132 /nfs/dbraw/zinc/34/51/32/171345132.db2.gz XXCCMISLNBXNKW-WPRPVWTQSA-N 0 0 208.330 3.009 10 30 BGEERN Cc1ccc([C@@H](C#N)N2CCCCC2)s1 ZINC000041677110 178832109 /nfs/dbraw/zinc/83/21/09/178832109.db2.gz APBXVBJBESDRQQ-LLVKDONJSA-N 0 0 220.341 3.107 10 30 BGEERN Cc1ccc([C@H](C#N)N2CCCCC2)s1 ZINC000041677114 178881949 /nfs/dbraw/zinc/88/19/49/178881949.db2.gz APBXVBJBESDRQQ-NSHDSACASA-N 0 0 220.341 3.107 10 30 BGEERN C#CCOc1ccc(OC)cc1C(C)(C)C ZINC000042011996 188150820 /nfs/dbraw/zinc/15/08/20/188150820.db2.gz IRMMHPQXMXTHJH-UHFFFAOYSA-N 0 0 218.296 3.005 10 30 BGEERN C[C@H](Nc1ncccc1C#N)c1cccc(F)c1 ZINC000042200462 374254108 /nfs/dbraw/zinc/25/41/08/374254108.db2.gz MVWWQNIGHWDZDA-JTQLQIEISA-N 0 0 241.269 3.265 10 30 BGEERN C[C@@H](Nc1ncccc1C#N)c1cccc(F)c1 ZINC000042200464 374253938 /nfs/dbraw/zinc/25/39/38/374253938.db2.gz MVWWQNIGHWDZDA-SNVBAGLBSA-N 0 0 241.269 3.265 10 30 BGEERN C[C@H](C#N)CN[C@@H](C)c1ccccc1Cl ZINC000042207109 176553578 /nfs/dbraw/zinc/55/35/78/176553578.db2.gz UFXCWSRQEUFVDT-ZJUUUORDSA-N 0 0 222.719 3.150 10 30 BGEERN C[C@H](C#N)CN[C@@H](C)c1ccc(Cl)cc1 ZINC000042207129 176553974 /nfs/dbraw/zinc/55/39/74/176553974.db2.gz FRYBNQWHUZZMBN-ZJUUUORDSA-N 0 0 222.719 3.150 10 30 BGEERN C[C@@H](NC[C@H](C)C#N)c1ccc(Cl)cc1 ZINC000042207134 176553934 /nfs/dbraw/zinc/55/39/34/176553934.db2.gz FRYBNQWHUZZMBN-NXEZZACHSA-N 0 0 222.719 3.150 10 30 BGEERN CCc1ccccc1OCCCCC#N ZINC000042214140 171890719 /nfs/dbraw/zinc/89/07/19/171890719.db2.gz BFZXZQUQXLMAFN-UHFFFAOYSA-N 0 0 203.285 3.322 10 30 BGEERN Cc1cccc(OCCCCC#N)c1C ZINC000042214220 179164240 /nfs/dbraw/zinc/16/42/40/179164240.db2.gz TXERROYDFXSYMN-UHFFFAOYSA-N 0 0 203.285 3.376 10 30 BGEERN N#CCCCNc1ccc(Cl)cc1F ZINC000042221189 187430837 /nfs/dbraw/zinc/43/08/37/187430837.db2.gz ROOJTRITOYHMAU-UHFFFAOYSA-N 0 0 212.655 3.195 10 30 BGEERN C[C@H](C#N)CNc1ccc(Cl)cc1F ZINC000042237753 361973278 /nfs/dbraw/zinc/97/32/78/361973278.db2.gz RRNAFXVFLAUALC-SSDOTTSWSA-N 0 0 212.655 3.051 10 30 BGEERN C[C@@H](C#N)CNc1ccc(Cl)cc1F ZINC000042237754 361972884 /nfs/dbraw/zinc/97/28/84/361972884.db2.gz RRNAFXVFLAUALC-ZETCQYMHSA-N 0 0 212.655 3.051 10 30 BGEERN N#Cc1ccc(OCc2cccnc2)c(Cl)c1 ZINC000042238427 181128718 /nfs/dbraw/zinc/12/87/18/181128718.db2.gz CPFLUDYEYDMCGM-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN CCCCN(CC)c1nc2c(cc1C#N)CCC2 ZINC000042245997 168803620 /nfs/dbraw/zinc/80/36/20/168803620.db2.gz CEJLIKMKONSRMM-UHFFFAOYSA-N 0 0 243.354 3.068 10 30 BGEERN CCN(C[C@H](C)C#N)C(=O)Nc1ccc(C)cc1 ZINC000042249463 169889530 /nfs/dbraw/zinc/88/95/30/169889530.db2.gz GHWSNEQKKUWUFO-GFCCVEGCSA-N 0 0 245.326 3.009 10 30 BGEERN N#Cc1cc2c(nc1Nc1ccccc1)CCC2 ZINC000042249827 181093959 /nfs/dbraw/zinc/09/39/59/181093959.db2.gz ZSVQVINAMPUFFW-UHFFFAOYSA-N 0 0 235.290 3.186 10 30 BGEERN C[C@H](Nc1ncccc1C#N)c1ccccc1F ZINC000042255548 176939380 /nfs/dbraw/zinc/93/93/80/176939380.db2.gz DSTJHKJMNDDBBF-JTQLQIEISA-N 0 0 241.269 3.265 10 30 BGEERN C[C@@H](Nc1ncccc1C#N)c1ccccc1F ZINC000042255552 361977943 /nfs/dbraw/zinc/97/79/43/361977943.db2.gz DSTJHKJMNDDBBF-SNVBAGLBSA-N 0 0 241.269 3.265 10 30 BGEERN N#CCCc1cc(Br)ccc1F ZINC000042302381 361979209 /nfs/dbraw/zinc/97/92/09/361979209.db2.gz KPTFECLBPMSJPZ-UHFFFAOYSA-N 0 0 228.064 3.044 10 30 BGEERN CCC1CCC(Nc2ccc(C#N)cn2)CC1 ZINC000042338503 388087534 /nfs/dbraw/zinc/08/75/34/388087534.db2.gz VPVZAVUTACAGKL-UHFFFAOYSA-N 0 0 229.327 3.334 10 30 BGEERN CCC1CCN(c2ccccc2C#N)CC1 ZINC000042338586 132351095 /nfs/dbraw/zinc/35/10/95/132351095.db2.gz GFNJPICQDIWBST-UHFFFAOYSA-N 0 0 214.312 3.185 10 30 BGEERN Cc1ccccc1[C@@H](C)Nc1cc(C#N)ccn1 ZINC000042339996 179323046 /nfs/dbraw/zinc/32/30/46/179323046.db2.gz JWBWTCLQRKZXJB-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccccc1[C@H](C)Nc1cc(C#N)ccn1 ZINC000042339998 388087223 /nfs/dbraw/zinc/08/72/23/388087223.db2.gz JWBWTCLQRKZXJB-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN COc1ccc(Nc2ccc(C#N)cn2)cc1C ZINC000042350073 175155932 /nfs/dbraw/zinc/15/59/32/175155932.db2.gz OJZKISVUGYMMEA-UHFFFAOYSA-N 0 0 239.278 3.014 10 30 BGEERN C=CCC(=O)c1cccc(C(F)(F)F)c1 ZINC000042394515 637229403 /nfs/dbraw/zinc/22/94/03/637229403.db2.gz DBHAGMOBZZTSLT-UHFFFAOYSA-N 0 0 214.186 3.464 10 30 BGEERN C/C=C\C(=O)c1cccc(Br)c1 ZINC000042394554 188150722 /nfs/dbraw/zinc/15/07/22/188150722.db2.gz NHMLNHIQDXWXAK-RQOWECAXSA-N 0 0 225.085 3.208 10 30 BGEERN CC[C@@H](C)Oc1ccc(C#N)cc1Cl ZINC000042410920 398014722 /nfs/dbraw/zinc/01/47/22/398014722.db2.gz XKWYYCZFPLIRNM-MRVPVSSYSA-N 0 0 209.676 3.389 10 30 BGEERN CC[C@H](C)Oc1ccc(C#N)cc1Cl ZINC000042410921 398014733 /nfs/dbraw/zinc/01/47/33/398014733.db2.gz XKWYYCZFPLIRNM-QMMMGPOBSA-N 0 0 209.676 3.389 10 30 BGEERN CC[C@@H]1CC[C@H](C#N)[C@H](N(CC)C[C@@H](C)C#N)C1 ZINC000042447186 171046624 /nfs/dbraw/zinc/04/66/24/171046624.db2.gz XXUPROMHFZBYSK-GBJTYRQASA-N 0 0 247.386 3.186 10 30 BGEERN CCN(C[C@H](C)C#N)c1ccc(F)cc1C(C)=O ZINC000042447228 169889253 /nfs/dbraw/zinc/88/92/53/169889253.db2.gz NDKYOVZWDZSIIJ-SNVBAGLBSA-N 0 0 248.301 3.014 10 30 BGEERN CCN(C[C@H](C)C#N)c1ccc2ccccc2n1 ZINC000042450007 169889216 /nfs/dbraw/zinc/88/92/16/169889216.db2.gz RYZRMDSTOGURIA-GFCCVEGCSA-N 0 0 239.322 3.221 10 30 BGEERN N#C[C@H]1CCC[C@H]1N(Cc1cccs1)C1CC1 ZINC000042515810 181069233 /nfs/dbraw/zinc/06/92/33/181069233.db2.gz KEUKMAOPDLPTAG-BXUZGUMPSA-N 0 0 246.379 3.405 10 30 BGEERN CC[C@@H]1CC[C@H](C#N)[C@H](N(CCC#N)C(C)C)C1 ZINC000042528775 171047183 /nfs/dbraw/zinc/04/71/83/171047183.db2.gz LAILADVSAYUOOW-RBSFLKMASA-N 0 0 247.386 3.329 10 30 BGEERN CC[C@@H]1CC[C@@H](C#N)[C@H](N(CCC#N)C(C)C)C1 ZINC000042528777 171026580 /nfs/dbraw/zinc/02/65/80/171026580.db2.gz LAILADVSAYUOOW-QLFBSQMISA-N 0 0 247.386 3.329 10 30 BGEERN CC(C)N(CCC#N)c1ccc(Cl)cc1N ZINC000042528791 188293311 /nfs/dbraw/zinc/29/33/11/188293311.db2.gz RYHTWUPBPBYBPV-UHFFFAOYSA-N 0 0 237.734 3.051 10 30 BGEERN CC(=O)c1ccc(N(CCC#N)C(C)C)c(F)c1 ZINC000042528964 166462604 /nfs/dbraw/zinc/46/26/04/166462604.db2.gz TVTUVAGHLOWMPR-UHFFFAOYSA-N 0 0 248.301 3.157 10 30 BGEERN CC(=O)c1c(F)cccc1N(CCC#N)C(C)C ZINC000042528971 166433739 /nfs/dbraw/zinc/43/37/39/166433739.db2.gz BYWWGJDLBHCRIB-UHFFFAOYSA-N 0 0 248.301 3.157 10 30 BGEERN Cc1cc(N(CCC#N)C(C)C)nc(C(C)C)n1 ZINC000042530835 178102783 /nfs/dbraw/zinc/10/27/83/178102783.db2.gz BBRMBFIHZWXBMN-UHFFFAOYSA-N 0 0 246.358 3.037 10 30 BGEERN CC(C)N(CCC#N)c1ccnc2ccccc21 ZINC000042530861 188120455 /nfs/dbraw/zinc/12/04/55/188120455.db2.gz ATDUZYGPAFUZCW-UHFFFAOYSA-N 0 0 239.322 3.363 10 30 BGEERN CC(C)N(CCC#N)c1ccc2ccccc2n1 ZINC000042530873 188120767 /nfs/dbraw/zinc/12/07/67/188120767.db2.gz FPXOLJYJPZRHOC-UHFFFAOYSA-N 0 0 239.322 3.363 10 30 BGEERN Cc1cc([N+](=O)[O-])ccc1N(CCC#N)C(C)C ZINC000042530895 178271069 /nfs/dbraw/zinc/27/10/69/178271069.db2.gz RIAKURRHIIUWDU-UHFFFAOYSA-N 0 0 247.298 3.032 10 30 BGEERN Cc1cc(N(CCC#N)C(C)C)ccc1[N+](=O)[O-] ZINC000042530898 178101947 /nfs/dbraw/zinc/10/19/47/178101947.db2.gz VTPOEZGEVCLXBL-UHFFFAOYSA-N 0 0 247.298 3.032 10 30 BGEERN CC[C@@H]1CC[C@H](C#N)[C@H](N(CCC#N)C2CC2)C1 ZINC000042531151 171047130 /nfs/dbraw/zinc/04/71/30/171047130.db2.gz YKFJEKLWKCITFA-UMVBOHGHSA-N 0 0 245.370 3.083 10 30 BGEERN CC[C@@H]1CC[C@@H](C#N)[C@H](N(CCC#N)C2CC2)C1 ZINC000042531153 171026639 /nfs/dbraw/zinc/02/66/39/171026639.db2.gz YKFJEKLWKCITFA-VNHYZAJKSA-N 0 0 245.370 3.083 10 30 BGEERN N#CCCN(c1cccc(Cl)c1C=O)C1CC1 ZINC000042546362 188121135 /nfs/dbraw/zinc/12/11/35/188121135.db2.gz RHFUIYMJJOSJGR-UHFFFAOYSA-N 0 0 248.713 3.035 10 30 BGEERN N#CCCN(C/C=C/c1ccccc1)C1CC1 ZINC000042549246 181037099 /nfs/dbraw/zinc/03/70/99/181037099.db2.gz MUCLONWBLKYVHE-XBXARRHUSA-N 0 0 226.323 3.078 10 30 BGEERN N#CCCN(c1ccc2ccccc2n1)C1CC1 ZINC000042549577 188293757 /nfs/dbraw/zinc/29/37/57/188293757.db2.gz TVWJCHIGKFQPNY-UHFFFAOYSA-N 0 0 237.306 3.117 10 30 BGEERN CCCCCN(c1cc(C#N)ccn1)C(C)C ZINC000042551535 168693194 /nfs/dbraw/zinc/69/31/94/168693194.db2.gz AYMSBXUPCAFEHK-UHFFFAOYSA-N 0 0 231.343 3.358 10 30 BGEERN CC(C)CN(c1ccc(C#N)cc1F)C1CC1 ZINC000042559618 166960762 /nfs/dbraw/zinc/96/07/62/166960762.db2.gz DLGCGZPSUQTQAN-UHFFFAOYSA-N 0 0 232.302 3.322 10 30 BGEERN Cc1cc(C)c(C#N)c(N(CC(C)C)C2CC2)n1 ZINC000042559629 187776727 /nfs/dbraw/zinc/77/67/27/187776727.db2.gz XLUHCEDMXNAWQO-UHFFFAOYSA-N 0 0 243.354 3.195 10 30 BGEERN CCCCC[C@H](C)Nc1nnc(C)c(C)c1C#N ZINC000042573332 168743721 /nfs/dbraw/zinc/74/37/21/168743721.db2.gz NKDOYIKORSWNCR-JTQLQIEISA-N 0 0 246.358 3.346 10 30 BGEERN CC(C)C[C@@H](C)N(C)c1ccc(N)cc1C#N ZINC000042578220 187947932 /nfs/dbraw/zinc/94/79/32/187947932.db2.gz XKFDVLNAXFCIDJ-LLVKDONJSA-N 0 0 231.343 3.011 10 30 BGEERN C[C@@H](CC#N)Nc1ccc(Cl)c(F)c1 ZINC000042580065 362010344 /nfs/dbraw/zinc/01/03/44/362010344.db2.gz DCDWSOPUBYVVEY-ZETCQYMHSA-N 0 0 212.655 3.193 10 30 BGEERN C[C@H](CC#N)Nc1ccc(Cl)c(F)c1 ZINC000042580068 176597357 /nfs/dbraw/zinc/59/73/57/176597357.db2.gz DCDWSOPUBYVVEY-SSDOTTSWSA-N 0 0 212.655 3.193 10 30 BGEERN N#CCCCNc1ccc(Cl)c(F)c1 ZINC000042580180 188120558 /nfs/dbraw/zinc/12/05/58/188120558.db2.gz UUVJIMNJYXUZJF-UHFFFAOYSA-N 0 0 212.655 3.195 10 30 BGEERN CCC1CCC(Nc2cc(C#N)ccn2)CC1 ZINC000042581134 362009902 /nfs/dbraw/zinc/00/99/02/362009902.db2.gz VYYNGETUMYXDBC-UHFFFAOYSA-N 0 0 229.327 3.334 10 30 BGEERN N#Cc1ccnc(Nc2ccc(Cl)c(F)c2)c1 ZINC000042582329 181158166 /nfs/dbraw/zinc/15/81/66/181158166.db2.gz BQBMVMBYQHJDSI-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN N#Cc1ccc(Nc2ccc(Cl)c(F)c2)nc1 ZINC000042582332 188294339 /nfs/dbraw/zinc/29/43/39/188294339.db2.gz PXQKUQNRFUBZBK-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN N#Cc1cccnc1Nc1ccc(Cl)c(F)c1 ZINC000042582335 181153831 /nfs/dbraw/zinc/15/38/31/181153831.db2.gz QUAXZLXWPRPGMW-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN C[C@H](C#N)CN[C@@H](C)c1ccc(Cl)s1 ZINC000042587682 176553920 /nfs/dbraw/zinc/55/39/20/176553920.db2.gz WSJCJLLPKBJZQM-SFYZADRCSA-N 0 0 228.748 3.212 10 30 BGEERN CC[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(C)C ZINC000042590934 362011841 /nfs/dbraw/zinc/01/18/41/362011841.db2.gz MIXYAAVWKIOUEH-NSHDSACASA-N 0 0 247.298 3.313 10 30 BGEERN CC[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(C)C ZINC000042590937 362011530 /nfs/dbraw/zinc/01/15/30/362011530.db2.gz MIXYAAVWKIOUEH-LLVKDONJSA-N 0 0 247.298 3.313 10 30 BGEERN Cc1cc(C)c(C#N)c(N(C)[C@@H](C)CC(C)C)n1 ZINC000042591847 188121083 /nfs/dbraw/zinc/12/10/83/188121083.db2.gz CUCUDCXRUQGLEH-ZDUSSCGKSA-N 0 0 245.370 3.441 10 30 BGEERN Cc1cc(C)c(C#N)c(N(C)[C@H](C)CC(C)C)n1 ZINC000042591850 188478098 /nfs/dbraw/zinc/47/80/98/188478098.db2.gz CUCUDCXRUQGLEH-CYBMUJFWSA-N 0 0 245.370 3.441 10 30 BGEERN CC(C)N(CC1CC1)c1ccccc1C#N ZINC000042591968 188293782 /nfs/dbraw/zinc/29/37/82/188293782.db2.gz SMJWFZSKSZTDDY-UHFFFAOYSA-N 0 0 214.312 3.183 10 30 BGEERN CC(C)N(CC1CC1)c1ccc(C#N)cc1F ZINC000042591977 188293706 /nfs/dbraw/zinc/29/37/06/188293706.db2.gz CDGAHXIWCWABMM-UHFFFAOYSA-N 0 0 232.302 3.322 10 30 BGEERN Cc1cc(C)c(C#N)c(N(CC2CC2)C(C)C)n1 ZINC000042591989 188293734 /nfs/dbraw/zinc/29/37/34/188293734.db2.gz CWKKRXRPPZAPQP-UHFFFAOYSA-N 0 0 243.354 3.195 10 30 BGEERN N#Cc1ccnc(Nc2ccc(Cl)cc2F)c1 ZINC000042593221 181157821 /nfs/dbraw/zinc/15/78/21/181157821.db2.gz XJEOWLPRCGTWIS-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN N#Cc1ccc(Nc2ccc(Cl)cc2F)nc1 ZINC000042593225 181126839 /nfs/dbraw/zinc/12/68/39/181126839.db2.gz QVQBKLPJMQJXLM-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN N#Cc1cccnc1Nc1ccc(Cl)cc1F ZINC000042593228 181154287 /nfs/dbraw/zinc/15/42/87/181154287.db2.gz GDOHDMWIANCBME-UHFFFAOYSA-N 0 0 247.660 3.489 10 30 BGEERN C[C@@H]1CCCC[C@@H]1N(C)c1ccc(C#N)cc1N ZINC000042603228 176078396 /nfs/dbraw/zinc/07/83/96/176078396.db2.gz HKKTZHLLEWVRFY-RISCZKNCSA-N 0 0 243.354 3.155 10 30 BGEERN C[C@H]1CCCC[C@@H]1N(C)c1ccc(C#N)cc1N ZINC000042603230 177081959 /nfs/dbraw/zinc/08/19/59/177081959.db2.gz HKKTZHLLEWVRFY-FZMZJTMJSA-N 0 0 243.354 3.155 10 30 BGEERN C[C@@H]1CCCC[C@H]1N(C)c1ccc(C#N)cc1N ZINC000042603231 176086944 /nfs/dbraw/zinc/08/69/44/176086944.db2.gz HKKTZHLLEWVRFY-BXUZGUMPSA-N 0 0 243.354 3.155 10 30 BGEERN C[C@H]1CCCC[C@H]1N(C)c1ccc(C#N)cc1N ZINC000042603233 177086931 /nfs/dbraw/zinc/08/69/31/177086931.db2.gz HKKTZHLLEWVRFY-SMDDNHRTSA-N 0 0 243.354 3.155 10 30 BGEERN C[C@@H]1CCCC[C@@H]1N(C)c1ccc(N)cc1C#N ZINC000042603315 176078563 /nfs/dbraw/zinc/07/85/63/176078563.db2.gz JJJLNTJHHKRMAF-RISCZKNCSA-N 0 0 243.354 3.155 10 30 BGEERN C[C@H]1CCCC[C@@H]1N(C)c1ccc(N)cc1C#N ZINC000042603317 177082305 /nfs/dbraw/zinc/08/23/05/177082305.db2.gz JJJLNTJHHKRMAF-FZMZJTMJSA-N 0 0 243.354 3.155 10 30 BGEERN C[C@@H]1CCCC[C@H]1N(C)c1ccc(N)cc1C#N ZINC000042603319 176086883 /nfs/dbraw/zinc/08/68/83/176086883.db2.gz JJJLNTJHHKRMAF-BXUZGUMPSA-N 0 0 243.354 3.155 10 30 BGEERN C[C@H]1CCCC[C@H]1N(C)c1ccc(N)cc1C#N ZINC000042603321 177087189 /nfs/dbraw/zinc/08/71/89/177087189.db2.gz JJJLNTJHHKRMAF-SMDDNHRTSA-N 0 0 243.354 3.155 10 30 BGEERN CCCCN(c1cc(C#N)ccn1)[C@@H](C)CC ZINC000042610299 168823369 /nfs/dbraw/zinc/82/33/69/168823369.db2.gz VPISJOSIJYODOS-LBPRGKRZSA-N 0 0 231.343 3.358 10 30 BGEERN CCCCN(c1ccc(C#N)cn1)[C@@H](C)CC ZINC000042610301 168822117 /nfs/dbraw/zinc/82/21/17/168822117.db2.gz IMQRMFLTRVPIGR-LBPRGKRZSA-N 0 0 231.343 3.358 10 30 BGEERN CCCCN(c1ccc(C#N)cn1)[C@H](C)CC ZINC000042610302 168822260 /nfs/dbraw/zinc/82/22/60/168822260.db2.gz IMQRMFLTRVPIGR-GFCCVEGCSA-N 0 0 231.343 3.358 10 30 BGEERN CCC(CC)N(CCOC)c1ccc(C#N)cc1 ZINC000042681509 168376330 /nfs/dbraw/zinc/37/63/30/168376330.db2.gz CSSQOOQONYQYTG-UHFFFAOYSA-N 0 0 246.354 3.200 10 30 BGEERN CCC(CC)N(CCOC)c1ccccc1C#N ZINC000042681510 168376380 /nfs/dbraw/zinc/37/63/80/168376380.db2.gz IBJQFVLALQCHJM-UHFFFAOYSA-N 0 0 246.354 3.200 10 30 BGEERN N#C[C@H]1CCCC[C@H]1N(Cc1ccco1)C1CC1 ZINC000042693014 181068513 /nfs/dbraw/zinc/06/85/13/181068513.db2.gz JQTUFUGZSKTROM-IUODEOHRSA-N 0 0 244.338 3.326 10 30 BGEERN N#C[C@H]1CCCC[C@@H]1N(Cc1ccco1)C1CC1 ZINC000042693015 181067613 /nfs/dbraw/zinc/06/76/13/181067613.db2.gz JQTUFUGZSKTROM-DOMZBBRYSA-N 0 0 244.338 3.326 10 30 BGEERN N#Cc1ccc(N(Cc2ccco2)C2CC2)cc1 ZINC000042693239 181114451 /nfs/dbraw/zinc/11/44/51/181114451.db2.gz OFDFHKWWJAMLPQ-UHFFFAOYSA-N 0 0 238.290 3.320 10 30 BGEERN N#Cc1ccccc1N(Cc1ccco1)C1CC1 ZINC000042693240 181147002 /nfs/dbraw/zinc/14/70/02/181147002.db2.gz HWLLNBRAJLEVBC-UHFFFAOYSA-N 0 0 238.290 3.320 10 30 BGEERN C[C@H](N(C)c1ccc(N)cc1C#N)C(C)(C)C ZINC000042739699 176744421 /nfs/dbraw/zinc/74/44/21/176744421.db2.gz FUEPNLDPXYVPQC-JTQLQIEISA-N 0 0 231.343 3.011 10 30 BGEERN CCCCCCCc1cc(OC)cc(=O)o1 ZINC000042764435 168660191 /nfs/dbraw/zinc/66/01/91/168660191.db2.gz CJHBGTKQRZIZGO-UHFFFAOYSA-N 0 0 224.300 3.161 10 30 BGEERN N#C[C@@H]1CCCC[C@@H]1N(CC(F)(F)F)C1CC1 ZINC000042765073 181058181 /nfs/dbraw/zinc/05/81/81/181058181.db2.gz FJLFFTMJDJJOJQ-ONGXEEELSA-N 0 0 246.276 3.095 10 30 BGEERN N#C[C@@H]1CCCC[C@H]1N(CC(F)(F)F)C1CC1 ZINC000042765078 181058690 /nfs/dbraw/zinc/05/86/90/181058690.db2.gz FJLFFTMJDJJOJQ-GXSJLCMTSA-N 0 0 246.276 3.095 10 30 BGEERN N#C[C@H]1CCCC[C@@H]1N(CC(F)(F)F)C1CC1 ZINC000042765084 181068174 /nfs/dbraw/zinc/06/81/74/181068174.db2.gz FJLFFTMJDJJOJQ-KOLCDFICSA-N 0 0 246.276 3.095 10 30 BGEERN N#C[C@H]1CCCC[C@H]1N(CC(F)(F)F)C1CC1 ZINC000042765088 181068638 /nfs/dbraw/zinc/06/86/38/181068638.db2.gz FJLFFTMJDJJOJQ-MWLCHTKSSA-N 0 0 246.276 3.095 10 30 BGEERN CCCN(CC(F)(F)F)[C@H]1CCCC[C@@H]1C#N ZINC000042765276 169106837 /nfs/dbraw/zinc/10/68/37/169106837.db2.gz FYPXWPCQXFPRIC-MNOVXSKESA-N 0 0 248.292 3.343 10 30 BGEERN N#Cc1ccc(N(CC(F)(F)F)C2CC2)cc1 ZINC000042780587 181114001 /nfs/dbraw/zinc/11/40/01/181114001.db2.gz FXSVOCXLQKBGSC-UHFFFAOYSA-N 0 0 240.228 3.089 10 30 BGEERN N#Cc1ccccc1N(CC(F)(F)F)C1CC1 ZINC000042780589 181146874 /nfs/dbraw/zinc/14/68/74/181146874.db2.gz XZJMJRWIZJDEIG-UHFFFAOYSA-N 0 0 240.228 3.089 10 30 BGEERN CCCN(CC(F)(F)F)c1ccc(C#N)cc1 ZINC000042780611 169107334 /nfs/dbraw/zinc/10/73/34/169107334.db2.gz ZOZOXSOBQDQULC-UHFFFAOYSA-N 0 0 242.244 3.337 10 30 BGEERN CCCN(CC(F)(F)F)c1ccccc1C#N ZINC000042780613 169107476 /nfs/dbraw/zinc/10/74/76/169107476.db2.gz CXTXANCRFYYQPU-UHFFFAOYSA-N 0 0 242.244 3.337 10 30 BGEERN CC(C)N(CC(F)(F)F)c1ccc(C#N)cc1 ZINC000042780633 187604778 /nfs/dbraw/zinc/60/47/78/187604778.db2.gz RHZQZOLSDVJEEQ-UHFFFAOYSA-N 0 0 242.244 3.335 10 30 BGEERN C[C@@H]1CCCC[C@@H]1CNc1ccc(C#N)cc1N ZINC000042860083 176077447 /nfs/dbraw/zinc/07/74/47/176077447.db2.gz HYDIMVKDYYCWQF-DGCLKSJQSA-N 0 0 243.354 3.379 10 30 BGEERN C[C@H]1CCCC[C@@H]1CNc1ccc(C#N)cc1N ZINC000042860085 177080723 /nfs/dbraw/zinc/08/07/23/177080723.db2.gz HYDIMVKDYYCWQF-WCQYABFASA-N 0 0 243.354 3.379 10 30 BGEERN C[C@@H]1CCCC[C@H]1CNc1ccc(C#N)cc1N ZINC000042860087 176085306 /nfs/dbraw/zinc/08/53/06/176085306.db2.gz HYDIMVKDYYCWQF-YPMHNXCESA-N 0 0 243.354 3.379 10 30 BGEERN C[C@H]1CCCC[C@H]1CNc1ccc(C#N)cc1N ZINC000042860088 177085929 /nfs/dbraw/zinc/08/59/29/177085929.db2.gz HYDIMVKDYYCWQF-AAEUAGOBSA-N 0 0 243.354 3.379 10 30 BGEERN C[C@@H]1CCCC[C@@H]1CNc1ccc(N)cc1C#N ZINC000042860213 176077428 /nfs/dbraw/zinc/07/74/28/176077428.db2.gz IIZVMVOYAYGUOA-VXGBXAGGSA-N 0 0 243.354 3.379 10 30 BGEERN C[C@H]1CCCC[C@@H]1CNc1ccc(N)cc1C#N ZINC000042860214 177081044 /nfs/dbraw/zinc/08/10/44/177081044.db2.gz IIZVMVOYAYGUOA-NWDGAFQWSA-N 0 0 243.354 3.379 10 30 BGEERN C[C@@H]1CCCC[C@H]1CNc1ccc(N)cc1C#N ZINC000042860216 176085180 /nfs/dbraw/zinc/08/51/80/176085180.db2.gz IIZVMVOYAYGUOA-NEPJUHHUSA-N 0 0 243.354 3.379 10 30 BGEERN C[C@H]1CCCC[C@H]1CNc1ccc(N)cc1C#N ZINC000042860218 177086076 /nfs/dbraw/zinc/08/60/76/177086076.db2.gz IIZVMVOYAYGUOA-RYUDHWBXSA-N 0 0 243.354 3.379 10 30 BGEERN CN(Cc1cscn1)[C@H]1CCCCC[C@@H]1C#N ZINC000042865358 172922868 /nfs/dbraw/zinc/92/28/68/172922868.db2.gz WWUGJRWOCNVGTK-YPMHNXCESA-N 0 0 249.383 3.047 10 30 BGEERN Cc1c(C)n(C[C@@H]2CCCC[C@@H]2C)c(N)c1C#N ZINC000042866483 177555515 /nfs/dbraw/zinc/55/55/15/177555515.db2.gz NUVZFPMBVVIWDM-GWCFXTLKSA-N 0 0 245.370 3.385 10 30 BGEERN CC[C@H](C#N)C(=O)c1cc2cc(C)ccc2o1 ZINC000042893760 171218045 /nfs/dbraw/zinc/21/80/45/171218045.db2.gz JAOOKWGDULRDLE-SNVBAGLBSA-N 0 0 227.263 3.474 10 30 BGEERN C=CCOc1ccc(/C=C(\CC)[N+](=O)[O-])cc1 ZINC000042906024 166423265 /nfs/dbraw/zinc/42/32/65/166423265.db2.gz LXBPTVSAKMTMJZ-ZRDIBKRKSA-N 0 0 233.267 3.279 10 30 BGEERN C=CCOc1ccccc1/C=C(\CC)[N+](=O)[O-] ZINC000042906143 188216603 /nfs/dbraw/zinc/21/66/03/188216603.db2.gz QVSCVDHIXYPNLZ-ZRDIBKRKSA-N 0 0 233.267 3.279 10 30 BGEERN CCC(=N/O)/C(C)=C/c1ccc(F)cc1 ZINC000043206109 168196536 /nfs/dbraw/zinc/19/65/36/168196536.db2.gz HKROEBDHHKMNBZ-BYKJOZEVSA-N 0 0 207.248 3.469 10 30 BGEERN Cc1c2[nH]ccc2c(Br)cc1C#N ZINC000043220685 343008282 /nfs/dbraw/zinc/00/82/82/343008282.db2.gz AZOQLCRCGKXYCS-UHFFFAOYSA-N 0 0 235.084 3.111 10 30 BGEERN CCCCCCCC[C@@H](O)CC(C)=O ZINC000043278622 358370310 /nfs/dbraw/zinc/37/03/10/358370310.db2.gz JZEADDVUBQQNNF-GFCCVEGCSA-N 0 0 200.322 3.077 10 30 BGEERN Cc1cccc(C(=O)[C@@H](C)CC#N)c1C ZINC000043314367 343049085 /nfs/dbraw/zinc/04/90/85/343049085.db2.gz UQCQAEVYWNGRSJ-JTQLQIEISA-N 0 0 201.269 3.036 10 30 BGEERN Cc1cccc(C(=O)[C@H](C)CC#N)c1C ZINC000043314369 343048936 /nfs/dbraw/zinc/04/89/36/343048936.db2.gz UQCQAEVYWNGRSJ-SNVBAGLBSA-N 0 0 201.269 3.036 10 30 BGEERN Cc1cccc([C@@H](C#N)N2CCCCC2)c1C ZINC000043316071 179176637 /nfs/dbraw/zinc/17/66/37/179176637.db2.gz KGEDQRBNJFSLQL-OAHLLOKOSA-N 0 0 228.339 3.354 10 30 BGEERN Cc1cccc([C@H](C#N)N2CCCCC2)c1C ZINC000043316073 179192329 /nfs/dbraw/zinc/19/23/29/179192329.db2.gz KGEDQRBNJFSLQL-HNNXBMFYSA-N 0 0 228.339 3.354 10 30 BGEERN COc1ccc(Cl)c(N[C@@H](C)CC#N)c1 ZINC000043317603 175118633 /nfs/dbraw/zinc/11/86/33/175118633.db2.gz XMIUWAVVMGAHSZ-QMMMGPOBSA-N 0 0 224.691 3.063 10 30 BGEERN COc1ccc(Cl)c(N[C@H](C)CC#N)c1 ZINC000043317605 175118627 /nfs/dbraw/zinc/11/86/27/175118627.db2.gz XMIUWAVVMGAHSZ-MRVPVSSYSA-N 0 0 224.691 3.063 10 30 BGEERN C=C(Br)CNc1cccc(F)c1C ZINC000043320902 343050976 /nfs/dbraw/zinc/05/09/76/343050976.db2.gz FLCKMQWDFSDULK-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN Cc1ccc(C(=O)C[C@@H](C)C#N)c(C)c1 ZINC000043368307 343057941 /nfs/dbraw/zinc/05/79/41/343057941.db2.gz OJLWLUAIPVZCPH-SNVBAGLBSA-N 0 0 201.269 3.036 10 30 BGEERN Cc1ccc(C(=O)C[C@H](C)C#N)c(C)c1 ZINC000043368308 343057734 /nfs/dbraw/zinc/05/77/34/343057734.db2.gz OJLWLUAIPVZCPH-JTQLQIEISA-N 0 0 201.269 3.036 10 30 BGEERN Cc1ccc(C(=O)C[C@@H](C)C#N)cc1C ZINC000043368339 343057910 /nfs/dbraw/zinc/05/79/10/343057910.db2.gz VKOZCQRQBRGKOQ-SECBINFHSA-N 0 0 201.269 3.036 10 30 BGEERN Cc1ccc(C(=O)C[C@H](C)C#N)cc1C ZINC000043368340 343057917 /nfs/dbraw/zinc/05/79/17/343057917.db2.gz VKOZCQRQBRGKOQ-VIFPVBQESA-N 0 0 201.269 3.036 10 30 BGEERN Cc1cccc(C(=O)C[C@@H](C)C#N)c1C ZINC000043368361 343057806 /nfs/dbraw/zinc/05/78/06/343057806.db2.gz WQMHVOSXRAJUOT-SECBINFHSA-N 0 0 201.269 3.036 10 30 BGEERN Cc1cccc(C(=O)C[C@H](C)C#N)c1C ZINC000043368362 343057782 /nfs/dbraw/zinc/05/77/82/343057782.db2.gz WQMHVOSXRAJUOT-VIFPVBQESA-N 0 0 201.269 3.036 10 30 BGEERN CC(C)C[C@@H](C#N)C(=O)c1ccsc1 ZINC000043375094 519769875 /nfs/dbraw/zinc/76/98/75/519769875.db2.gz RKRATYRFYSLMEB-JTQLQIEISA-N 0 0 207.298 3.117 10 30 BGEERN CC(C)C[C@H](C#N)C(=O)c1ccsc1 ZINC000043375096 519290700 /nfs/dbraw/zinc/29/07/00/519290700.db2.gz RKRATYRFYSLMEB-SNVBAGLBSA-N 0 0 207.298 3.117 10 30 BGEERN C[C@H](C#N)CC(=O)c1ccc(Cl)c(F)c1 ZINC000043388950 343061682 /nfs/dbraw/zinc/06/16/82/343061682.db2.gz LVCIQOKBRGRERK-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@@H](C#N)CC(=O)c1ccc(Cl)c(F)c1 ZINC000043388952 343061553 /nfs/dbraw/zinc/06/15/53/343061553.db2.gz LVCIQOKBRGRERK-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN CC(C)N[C@@H](C#N)c1ccc(Cl)c(F)c1 ZINC000043390690 167129669 /nfs/dbraw/zinc/12/96/69/167129669.db2.gz VKOLYPWYHIVYLP-NSHDSACASA-N 0 0 226.682 3.042 10 30 BGEERN CC(C)N[C@H](C#N)c1ccc(Cl)c(F)c1 ZINC000043390692 167137395 /nfs/dbraw/zinc/13/73/95/167137395.db2.gz VKOLYPWYHIVYLP-LLVKDONJSA-N 0 0 226.682 3.042 10 30 BGEERN N#C[C@H](c1ccc(Cl)c(F)c1)N1CCCC1 ZINC000043391430 181066769 /nfs/dbraw/zinc/06/67/69/181066769.db2.gz XMHRZTOYGAOLMZ-GFCCVEGCSA-N 0 0 238.693 3.140 10 30 BGEERN N#C[C@@H](c1ccc(Cl)c(F)c1)N1CCCC1 ZINC000043391431 181057396 /nfs/dbraw/zinc/05/73/96/181057396.db2.gz XMHRZTOYGAOLMZ-LBPRGKRZSA-N 0 0 238.693 3.140 10 30 BGEERN Cc1ccc(C#N)c(N[C@@H](C)c2ccccc2)n1 ZINC000043395392 178365679 /nfs/dbraw/zinc/36/56/79/178365679.db2.gz FWHOODIPQKPZAX-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccc(C#N)c(N[C@H](C)c2ccccc2)n1 ZINC000043395393 178365494 /nfs/dbraw/zinc/36/54/94/178365494.db2.gz FWHOODIPQKPZAX-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccc(C#N)c(N[C@@H](C)CC(C)C)n1 ZINC000043395438 178365470 /nfs/dbraw/zinc/36/54/70/178365470.db2.gz UCSRNDUQUGNMKS-NSHDSACASA-N 0 0 217.316 3.108 10 30 BGEERN Cc1ccc(C#N)c(N[C@H](C)CC(C)C)n1 ZINC000043395439 178365717 /nfs/dbraw/zinc/36/57/17/178365717.db2.gz UCSRNDUQUGNMKS-LLVKDONJSA-N 0 0 217.316 3.108 10 30 BGEERN Cc1ccc(C#N)c(N[C@@H](C)c2cccs2)n1 ZINC000043395469 178365576 /nfs/dbraw/zinc/36/55/76/178365576.db2.gz RBYAEUGFYGWQDN-JTQLQIEISA-N 0 0 243.335 3.496 10 30 BGEERN Cc1ccc(C#N)c(N[C@H](C)c2cccs2)n1 ZINC000043395470 178365435 /nfs/dbraw/zinc/36/54/35/178365435.db2.gz RBYAEUGFYGWQDN-SNVBAGLBSA-N 0 0 243.335 3.496 10 30 BGEERN Cc1ccc(C#N)c(NC2(C)CCCC2)n1 ZINC000043395667 178363179 /nfs/dbraw/zinc/36/31/79/178363179.db2.gz ZPLAIPVJCRWUSB-UHFFFAOYSA-N 0 0 215.300 3.006 10 30 BGEERN CC[C@@H](C)Sc1nc(C)ccc1C#N ZINC000043400788 343065140 /nfs/dbraw/zinc/06/51/40/343065140.db2.gz PHVQDWBLXQJAGR-SECBINFHSA-N 0 0 206.314 3.152 10 30 BGEERN CC[C@H](C)Sc1nc(C)ccc1C#N ZINC000043400790 343065157 /nfs/dbraw/zinc/06/51/57/343065157.db2.gz PHVQDWBLXQJAGR-VIFPVBQESA-N 0 0 206.314 3.152 10 30 BGEERN Cc1ccc(C#N)c(SCC(C)C)n1 ZINC000043400811 343065146 /nfs/dbraw/zinc/06/51/46/343065146.db2.gz IFUYXSZGAFCKBH-UHFFFAOYSA-N 0 0 206.314 3.010 10 30 BGEERN COc1ccccc1-c1ccc(C#N)c(Cl)n1 ZINC000043401856 175309450 /nfs/dbraw/zinc/30/94/50/175309450.db2.gz RDNRINBELULXCL-UHFFFAOYSA-N 0 0 244.681 3.282 10 30 BGEERN CC[C@@H]1CCc2nc(Cl)c(C#N)cc2C1 ZINC000043404688 171060271 /nfs/dbraw/zinc/06/02/71/171060271.db2.gz MONXZWIVIDBVHK-MRVPVSSYSA-N 0 0 220.703 3.122 10 30 BGEERN CC[C@H]1CCc2nc(Cl)c(C#N)cc2C1 ZINC000043404690 343065193 /nfs/dbraw/zinc/06/51/93/343065193.db2.gz MONXZWIVIDBVHK-QMMMGPOBSA-N 0 0 220.703 3.122 10 30 BGEERN CCCc1nc(Cl)c(C#N)cc1CC ZINC000043404754 343065097 /nfs/dbraw/zinc/06/50/97/343065097.db2.gz OEYRTVBIIPHWKU-UHFFFAOYSA-N 0 0 208.692 3.122 10 30 BGEERN C[C@@H]1CCCc2cc(C#N)c(Cl)nc21 ZINC000043404756 176152838 /nfs/dbraw/zinc/15/28/38/176152838.db2.gz VCFUVUGRFQURSD-SSDOTTSWSA-N 0 0 206.676 3.046 10 30 BGEERN C[C@H]1CCCc2cc(C#N)c(Cl)nc21 ZINC000043404757 177144638 /nfs/dbraw/zinc/14/46/38/177144638.db2.gz VCFUVUGRFQURSD-ZETCQYMHSA-N 0 0 206.676 3.046 10 30 BGEERN O=C(/C=C/c1ccccc1)/C=C/C(F)(F)F ZINC000043463978 181839903 /nfs/dbraw/zinc/83/99/03/181839903.db2.gz APDLCWWJNDQMRD-BLHCBFLLSA-N 0 0 226.197 3.387 10 30 BGEERN O=CCCCCCCOCc1ccccc1 ZINC000043502179 368411471 /nfs/dbraw/zinc/41/14/71/368411471.db2.gz VPYPDXFHTKFVGM-UHFFFAOYSA-N 0 0 220.312 3.353 10 30 BGEERN C=C(C)Cc1ccc(C(OC)OC)cc1 ZINC000043502413 343098441 /nfs/dbraw/zinc/09/84/41/343098441.db2.gz DZPRNGGSPGLTTI-UHFFFAOYSA-N 0 0 206.285 3.097 10 30 BGEERN C=C(C)Cc1c(C)cc(OC)cc1OC ZINC000043502419 343098297 /nfs/dbraw/zinc/09/82/97/343098297.db2.gz KKKBGGBTHKVBGK-UHFFFAOYSA-N 0 0 206.285 3.131 10 30 BGEERN C=C(C)CCc1cc(OC)c(OC)c(OC)c1 ZINC000043502579 343098308 /nfs/dbraw/zinc/09/83/08/343098308.db2.gz SLISDSSRTSDZBF-UHFFFAOYSA-N 0 0 236.311 3.221 10 30 BGEERN C=C(c1ccccc1)C(OCC)OCC ZINC000043503314 352636397 /nfs/dbraw/zinc/63/63/97/352636397.db2.gz PGRGWTSTROMQAI-UHFFFAOYSA-N 0 0 206.285 3.099 10 30 BGEERN C=CCCCCCC(=O)C(OCC)OCC ZINC000043504035 344524003 /nfs/dbraw/zinc/52/40/03/344524003.db2.gz YIRXTCJKGPZSOY-UHFFFAOYSA-N 0 0 228.332 3.091 10 30 BGEERN C=CCCCCCCC(=O)C(OCC)OCC ZINC000043504168 343101362 /nfs/dbraw/zinc/10/13/62/343101362.db2.gz DVHNFPURDSQAJB-UHFFFAOYSA-N 0 0 242.359 3.481 10 30 BGEERN C=CCc1ccccc1C(OCC)OCC ZINC000043505077 343101821 /nfs/dbraw/zinc/10/18/21/343101821.db2.gz YRNQEDFZQAOYKC-UHFFFAOYSA-N 0 0 220.312 3.487 10 30 BGEERN C=CCc1cccc(C(OCC)OCC)c1 ZINC000043505078 343101839 /nfs/dbraw/zinc/10/18/39/343101839.db2.gz YHAPXRQOLCOYCN-UHFFFAOYSA-N 0 0 220.312 3.487 10 30 BGEERN C=CCc1ccc(C(OCC)OCC)cc1 ZINC000043505079 343101791 /nfs/dbraw/zinc/10/17/91/343101791.db2.gz MCFJUAHVWPCGET-UHFFFAOYSA-N 0 0 220.312 3.487 10 30 BGEERN C=CCCc1c(F)c(F)c(OC)c(F)c1F ZINC000043505141 343101884 /nfs/dbraw/zinc/10/18/84/343101884.db2.gz JONBRJVHNLVQGB-UHFFFAOYSA-N 0 0 234.192 3.370 10 30 BGEERN C[C@@H](C#N)Nc1ccc(C(C)(C)C)cc1 ZINC000043514113 175598606 /nfs/dbraw/zinc/59/86/06/175598606.db2.gz GEPMJLNRNNRFRP-JTQLQIEISA-N 0 0 202.301 3.308 10 30 BGEERN Cc1cc(N[C@@H](C)C#N)ccc1Br ZINC000043514205 343116077 /nfs/dbraw/zinc/11/60/77/343116077.db2.gz CQVSSXJXVGMROH-QMMMGPOBSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1cc(N[C@H](C)C#N)ccc1Br ZINC000043514206 178184225 /nfs/dbraw/zinc/18/42/25/178184225.db2.gz CQVSSXJXVGMROH-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN C[C@@H](C#N)Nc1cc(Cl)cc(Cl)c1 ZINC000043514249 343116126 /nfs/dbraw/zinc/11/61/26/343116126.db2.gz 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C[C@H](C#N)Oc1c(Cl)cc(Cl)cc1C=O ZINC000043516086 343115976 /nfs/dbraw/zinc/11/59/76/343115976.db2.gz FKCAUSMJJLIYGI-ZCFIWIBFSA-N 0 0 244.077 3.097 10 30 BGEERN C[C@@H](C#N)Sc1ccc(C(F)(F)F)cc1N ZINC000043516568 175598547 /nfs/dbraw/zinc/59/85/47/175598547.db2.gz JQSRZKJKQJPGHX-LURJTMIESA-N 0 0 246.257 3.292 10 30 BGEERN C[C@H](C#N)Sc1ccc(C(F)(F)F)cc1N ZINC000043516569 176555970 /nfs/dbraw/zinc/55/59/70/176555970.db2.gz JQSRZKJKQJPGHX-ZCFIWIBFSA-N 0 0 246.257 3.292 10 30 BGEERN CC[C@@H](C#N)Nc1cc(Cl)ccc1C ZINC000043539052 343131957 /nfs/dbraw/zinc/13/19/57/343131957.db2.gz LUHVPKWNLPBNST-JTQLQIEISA-N 0 0 208.692 3.363 10 30 BGEERN CC[C@H](C#N)Nc1cc(Cl)ccc1C ZINC000043539053 343132106 /nfs/dbraw/zinc/13/21/06/343132106.db2.gz LUHVPKWNLPBNST-SNVBAGLBSA-N 0 0 208.692 3.363 10 30 BGEERN CC[C@@H](C#N)Nc1cccc(SC)c1 ZINC000043539086 343132004 /nfs/dbraw/zinc/13/20/04/343132004.db2.gz ONXFQCLHENGQFM-VIFPVBQESA-N 0 0 206.314 3.123 10 30 BGEERN CC[C@H](C#N)Nc1cccc(SC)c1 ZINC000043539087 343132328 /nfs/dbraw/zinc/13/23/28/343132328.db2.gz ONXFQCLHENGQFM-SECBINFHSA-N 0 0 206.314 3.123 10 30 BGEERN CC[C@@H](C#N)Nc1ccc(C)c(Cl)c1 ZINC000043539088 343132058 /nfs/dbraw/zinc/13/20/58/343132058.db2.gz OKYQMQSBKFVUKR-VIFPVBQESA-N 0 0 208.692 3.363 10 30 BGEERN CC[C@H](C#N)Nc1ccc(C)c(Cl)c1 ZINC000043539089 343132303 /nfs/dbraw/zinc/13/23/03/343132303.db2.gz OKYQMQSBKFVUKR-SECBINFHSA-N 0 0 208.692 3.363 10 30 BGEERN CC[C@@H](C#N)Nc1ccc(C)cc1Cl ZINC000043539548 343132350 /nfs/dbraw/zinc/13/23/50/343132350.db2.gz MMEDTSUZDOGWRD-VIFPVBQESA-N 0 0 208.692 3.363 10 30 BGEERN CC[C@H](C#N)Nc1ccc(C)cc1Cl ZINC000043539549 343132109 /nfs/dbraw/zinc/13/21/09/343132109.db2.gz MMEDTSUZDOGWRD-SECBINFHSA-N 0 0 208.692 3.363 10 30 BGEERN CC[C@@H](C#N)Nc1ccc(F)cc1Cl ZINC000043539656 343132158 /nfs/dbraw/zinc/13/21/58/343132158.db2.gz AVHXASNOVNJFRM-QMMMGPOBSA-N 0 0 212.655 3.193 10 30 BGEERN CC[C@H](C#N)Nc1ccc(F)cc1Cl ZINC000043539657 343131999 /nfs/dbraw/zinc/13/19/99/343131999.db2.gz AVHXASNOVNJFRM-MRVPVSSYSA-N 0 0 212.655 3.193 10 30 BGEERN CC[C@@H](C#N)Nc1ccc(Cl)cc1F ZINC000043541055 343135922 /nfs/dbraw/zinc/13/59/22/343135922.db2.gz GBWVFEWGKZDWPB-QMMMGPOBSA-N 0 0 212.655 3.193 10 30 BGEERN CC[C@H](C#N)Nc1ccc(Cl)cc1F ZINC000043541056 343135654 /nfs/dbraw/zinc/13/56/54/343135654.db2.gz GBWVFEWGKZDWPB-MRVPVSSYSA-N 0 0 212.655 3.193 10 30 BGEERN CC[C@@H](C#N)Oc1ccc(Br)cc1 ZINC000043542651 343135857 /nfs/dbraw/zinc/13/58/57/343135857.db2.gz ZVUQSIBZRCUOSV-VIFPVBQESA-N 0 0 240.100 3.130 10 30 BGEERN CC[C@H](C#N)Oc1ccc(Br)cc1 ZINC000043542652 343135797 /nfs/dbraw/zinc/13/57/97/343135797.db2.gz ZVUQSIBZRCUOSV-SECBINFHSA-N 0 0 240.100 3.130 10 30 BGEERN CC[C@@H](C#N)Sc1ccc(Cl)cc1N ZINC000043542930 343135568 /nfs/dbraw/zinc/13/55/68/343135568.db2.gz SIMBDHSAGHQSSX-QMMMGPOBSA-N 0 0 226.732 3.316 10 30 BGEERN CC[C@H](C#N)Sc1ccc(Cl)cc1N ZINC000043542931 343135636 /nfs/dbraw/zinc/13/56/36/343135636.db2.gz SIMBDHSAGHQSSX-MRVPVSSYSA-N 0 0 226.732 3.316 10 30 BGEERN CC[C@@H](C#N)Sc1c(N)cccc1Cl ZINC000043542954 343135644 /nfs/dbraw/zinc/13/56/44/343135644.db2.gz QPHRQSRSNDIRER-ZETCQYMHSA-N 0 0 226.732 3.316 10 30 BGEERN CC[C@H](C#N)Sc1c(N)cccc1Cl ZINC000043542955 343135809 /nfs/dbraw/zinc/13/58/09/343135809.db2.gz QPHRQSRSNDIRER-SSDOTTSWSA-N 0 0 226.732 3.316 10 30 BGEERN CC(C)CC=C1C(=O)C(=O)C2CCCCC2C1=O ZINC000043552616 343477140 /nfs/dbraw/zinc/47/71/40/343477140.db2.gz UUEPXKOCNLABHE-UHFFFAOYSA-N 0 0 248.322 3.257 10 30 BGEERN CC[C@H](C#N)N(C)Cc1ccccc1Cl ZINC000043556475 171219388 /nfs/dbraw/zinc/21/93/88/171219388.db2.gz PKNPJDLTLBNWGA-LLVKDONJSA-N 0 0 222.719 3.074 10 30 BGEERN CC[C@@H](C#N)N(Cc1cccs1)C(C)C ZINC000043556642 170659443 /nfs/dbraw/zinc/65/94/43/170659443.db2.gz QXBXRJGAQASEKO-NSHDSACASA-N 0 0 222.357 3.261 10 30 BGEERN CC[C@H](C#N)N(Cc1cccs1)C(C)C ZINC000043556644 171219459 /nfs/dbraw/zinc/21/94/59/171219459.db2.gz QXBXRJGAQASEKO-LLVKDONJSA-N 0 0 222.357 3.261 10 30 BGEERN CC[C@@H](C#N)Oc1ccc(Cl)c(C)c1 ZINC000043557158 343143137 /nfs/dbraw/zinc/14/31/37/343143137.db2.gz ZGVDGXWAFUYKER-VIFPVBQESA-N 0 0 209.676 3.329 10 30 BGEERN CC[C@H](C#N)Oc1ccc(Cl)c(C)c1 ZINC000043557160 343143110 /nfs/dbraw/zinc/14/31/10/343143110.db2.gz ZGVDGXWAFUYKER-SECBINFHSA-N 0 0 209.676 3.329 10 30 BGEERN CC[C@H](C#N)Oc1cccc(C(F)(F)F)c1 ZINC000043557164 171219503 /nfs/dbraw/zinc/21/95/03/171219503.db2.gz ZAQWLNPFIIGGIF-SECBINFHSA-N 0 0 229.201 3.386 10 30 BGEERN CC[C@@H](C#N)Oc1cc(C)ccc1Cl ZINC000043557299 343141918 /nfs/dbraw/zinc/14/19/18/343141918.db2.gz MWHOKAUATZXKIR-VIFPVBQESA-N 0 0 209.676 3.329 10 30 BGEERN CC[C@H](C#N)Oc1cc(C)ccc1Cl ZINC000043557301 343142645 /nfs/dbraw/zinc/14/26/45/343142645.db2.gz MWHOKAUATZXKIR-SECBINFHSA-N 0 0 209.676 3.329 10 30 BGEERN CC[C@@H](C#N)Oc1ccc(F)cc1Cl ZINC000043557356 343477435 /nfs/dbraw/zinc/47/74/35/343477435.db2.gz YEBLERGXOCYILK-QMMMGPOBSA-N 0 0 213.639 3.160 10 30 BGEERN CC[C@H](C#N)Oc1ccc(F)cc1Cl ZINC000043557358 343143559 /nfs/dbraw/zinc/14/35/59/343143559.db2.gz YEBLERGXOCYILK-MRVPVSSYSA-N 0 0 213.639 3.160 10 30 BGEERN C=C(C)C[C@@H]1CCc2ccccc2C1=O ZINC000043648480 343658367 /nfs/dbraw/zinc/65/83/67/343658367.db2.gz IGKXWSZOXNHUOO-LBPRGKRZSA-N 0 0 200.281 3.398 10 30 BGEERN C=C(C)C[C@H]1CCc2ccccc2C1=O ZINC000043648481 343658528 /nfs/dbraw/zinc/65/85/28/343658528.db2.gz IGKXWSZOXNHUOO-GFCCVEGCSA-N 0 0 200.281 3.398 10 30 BGEERN C=CC[C@@H]1CCCc2ccccc2C1=O ZINC000043649467 343658985 /nfs/dbraw/zinc/65/89/85/343658985.db2.gz MTFGIVAQDZQXHX-GFCCVEGCSA-N 0 0 200.281 3.398 10 30 BGEERN C=CC[C@H]1CCCc2ccccc2C1=O ZINC000043649470 343658861 /nfs/dbraw/zinc/65/88/61/343658861.db2.gz MTFGIVAQDZQXHX-LBPRGKRZSA-N 0 0 200.281 3.398 10 30 BGEERN O=CCSc1cc(Cl)ccc1Cl ZINC000043803916 344225072 /nfs/dbraw/zinc/22/50/72/344225072.db2.gz HIKBMSSCUYCXKO-UHFFFAOYSA-N 0 0 221.108 3.284 10 30 BGEERN O=CCSc1ccc2ccccc2c1 ZINC000043803978 344225245 /nfs/dbraw/zinc/22/52/45/344225245.db2.gz SQBGQJZMZDVLPL-UHFFFAOYSA-N 0 0 202.278 3.131 10 30 BGEERN O=CCc1cccc(Oc2ccccc2)c1 ZINC000043875619 384304454 /nfs/dbraw/zinc/30/44/54/384304454.db2.gz QUIKZYYFLAWZQG-UHFFFAOYSA-N 0 0 212.248 3.220 10 30 BGEERN CCOC(C/C=C/C#CC(C)(C)C)OCC ZINC000043875636 344533746 /nfs/dbraw/zinc/53/37/46/344533746.db2.gz FBKUMEKSLFCTEZ-CMDGGOBGSA-N 0 0 224.344 3.381 10 30 BGEERN CCCCCC=C=CC(=O)C(F)(F)F ZINC000043967596 187292684 /nfs/dbraw/zinc/29/26/84/187292684.db2.gz LECHALRQDMTAQM-UHFFFAOYSA-N 0 0 206.207 3.092 10 30 BGEERN CCCCC#Cc1ccc(C(=O)OCC)cc1 ZINC000044200452 368332602 /nfs/dbraw/zinc/33/26/02/368332602.db2.gz GLELCBUFSZVPJP-UHFFFAOYSA-N 0 0 230.307 3.405 10 30 BGEERN CCCC(=O)[C@@H](C#N)c1ccccc1Cl ZINC000044268851 168571741 /nfs/dbraw/zinc/57/17/41/168571741.db2.gz RIQHSPXIDIYNIL-JTQLQIEISA-N 0 0 221.687 3.316 10 30 BGEERN Cc1ccc(-c2cc(N)c(C#N)s2)cc1 ZINC000044273276 178321323 /nfs/dbraw/zinc/32/13/23/178321323.db2.gz DBFYOGWRVGCSAW-UHFFFAOYSA-N 0 0 214.293 3.177 10 30 BGEERN Cc1ccc(-c2cc(N)c(C#N)s2)s1 ZINC000044273331 178321759 /nfs/dbraw/zinc/32/17/59/178321759.db2.gz KPNRONJMJPUYMO-UHFFFAOYSA-N 0 0 220.322 3.239 10 30 BGEERN N#Cc1sc(-c2cccc(F)c2)cc1N ZINC000044273408 181177221 /nfs/dbraw/zinc/17/72/21/181177221.db2.gz XXZYLABVFNDNEF-UHFFFAOYSA-N 0 0 218.256 3.008 10 30 BGEERN N#Cc1sc(-c2ccccc2F)cc1N ZINC000044273414 181177479 /nfs/dbraw/zinc/17/74/79/181177479.db2.gz FOPCATBRMCTSDO-UHFFFAOYSA-N 0 0 218.256 3.008 10 30 BGEERN Cc1c(N)c(C#N)sc1-c1cccs1 ZINC000044273499 345005058 /nfs/dbraw/zinc/00/50/58/345005058.db2.gz XMOKGEQNMQAXGP-UHFFFAOYSA-N 0 0 220.322 3.239 10 30 BGEERN Cc1ccc(-c2sc(C#N)c(N)c2C)o1 ZINC000044273549 178345280 /nfs/dbraw/zinc/34/52/80/178345280.db2.gz KQLRBEMDJXUTCS-UHFFFAOYSA-N 0 0 218.281 3.079 10 30 BGEERN Cc1c(N)c(C#N)sc1-c1ccsc1 ZINC000044273698 345005069 /nfs/dbraw/zinc/00/50/69/345005069.db2.gz IRNVPQPFEFQFIK-UHFFFAOYSA-N 0 0 220.322 3.239 10 30 BGEERN CCc1c(N)c(C#N)sc1C(C)(C)C ZINC000044273910 345005038 /nfs/dbraw/zinc/00/50/38/345005038.db2.gz XIVZTVNPKCGBMY-UHFFFAOYSA-N 0 0 208.330 3.062 10 30 BGEERN CCCCCCCCc1nccnc1OC ZINC000044281187 343497227 /nfs/dbraw/zinc/49/72/27/343497227.db2.gz YZEKUSSOIBZUIS-UHFFFAOYSA-N 0 0 222.332 3.388 10 30 BGEERN C[C@@H](C#N)N(C)Cc1ccc(C(F)(F)F)cc1 ZINC000044287085 343496990 /nfs/dbraw/zinc/49/69/90/343496990.db2.gz JFTOCIUFINCJNJ-VIFPVBQESA-N 0 0 242.244 3.049 10 30 BGEERN C[C@H](C#N)N(C)Cc1ccc(C(F)(F)F)cc1 ZINC000044287088 343497000 /nfs/dbraw/zinc/49/70/00/343497000.db2.gz JFTOCIUFINCJNJ-SECBINFHSA-N 0 0 242.244 3.049 10 30 BGEERN C[C@@H](C#N)N(C)Cc1ccc(Cl)c(Cl)c1 ZINC000044287100 322841058 /nfs/dbraw/zinc/84/10/58/322841058.db2.gz JBEIPUYORYCCLJ-QMMMGPOBSA-N 0 0 243.137 3.337 10 30 BGEERN C[C@H](C#N)N(C)Cc1ccc(Cl)c(Cl)c1 ZINC000044287104 322841260 /nfs/dbraw/zinc/84/12/60/322841260.db2.gz JBEIPUYORYCCLJ-MRVPVSSYSA-N 0 0 243.137 3.337 10 30 BGEERN CC(C)c1ccc(CN(C)[C@H](C)C#N)cc1 ZINC000044287268 322841226 /nfs/dbraw/zinc/84/12/26/322841226.db2.gz UMEPPNMRQQDUEM-GFCCVEGCSA-N 0 0 216.328 3.154 10 30 BGEERN Cc1cccc(C)c1NC(=O)C1(C#N)CCCC1 ZINC000044290562 188122475 /nfs/dbraw/zinc/12/24/75/188122475.db2.gz QMTXLKCVAXAXTR-UHFFFAOYSA-N 0 0 242.322 3.326 10 30 BGEERN C[C@H](NC(=O)C1(C#N)CCCC1)c1cccs1 ZINC000044293175 343497553 /nfs/dbraw/zinc/49/75/53/343497553.db2.gz HWKNGYJMRPOKIQ-JTQLQIEISA-N 0 0 248.351 3.009 10 30 BGEERN C[C@@H](NC(=O)C1(C#N)CCCC1)c1cccs1 ZINC000044293181 384323806 /nfs/dbraw/zinc/32/38/06/384323806.db2.gz HWKNGYJMRPOKIQ-SNVBAGLBSA-N 0 0 248.351 3.009 10 30 BGEERN CC[C@@H](C)Nc1nc2c(cc1C#N)CCCC2 ZINC000044298179 170761146 /nfs/dbraw/zinc/76/11/46/170761146.db2.gz NHPCOHQHBXLXJP-SNVBAGLBSA-N 0 0 229.327 3.042 10 30 BGEERN CC[C@H](C)Nc1nc2c(cc1C#N)CCCC2 ZINC000044298183 171350471 /nfs/dbraw/zinc/35/04/71/171350471.db2.gz NHPCOHQHBXLXJP-JTQLQIEISA-N 0 0 229.327 3.042 10 30 BGEERN CC[C@@H]1CCCC[C@@H]1NC(=O)C1(C#N)CCCC1 ZINC000044317434 170965929 /nfs/dbraw/zinc/96/59/29/170965929.db2.gz YPQJBKJDQVJZHI-OLZOCXBDSA-N 0 0 248.370 3.155 10 30 BGEERN N#CCc1ccc2c(c1)Cc1ccccc1-2 ZINC000044368150 345037498 /nfs/dbraw/zinc/03/74/98/345037498.db2.gz SHAGTWFNJIKVDE-UHFFFAOYSA-N 0 0 205.260 3.324 10 30 BGEERN N#CCc1cc(Cl)cc(F)c1Cl ZINC000044369073 345038070 /nfs/dbraw/zinc/03/80/70/345038070.db2.gz WBTCZWCMCPWFQP-UHFFFAOYSA-N 0 0 204.031 3.199 10 30 BGEERN N#CCc1c(F)cc(C(F)(F)F)cc1F ZINC000044369571 345041879 /nfs/dbraw/zinc/04/18/79/345041879.db2.gz KQOZGJXMMIZWDN-UHFFFAOYSA-N 0 0 221.128 3.050 10 30 BGEERN Cc1cc(C(F)(F)F)c(C)cc1CC#N ZINC000044370509 345043892 /nfs/dbraw/zinc/04/38/92/345043892.db2.gz HHCBBCGRGUWKJV-UHFFFAOYSA-N 0 0 213.202 3.388 10 30 BGEERN N#Cc1cc(NC2CCC2)ccc1Cl ZINC000044481007 345091754 /nfs/dbraw/zinc/09/17/54/345091754.db2.gz GEKVYANKCVNFJE-UHFFFAOYSA-N 0 0 206.676 3.176 10 30 BGEERN CCc1cccc(C)c1NC(=O)C(C)(C)C#N ZINC000044752395 188123638 /nfs/dbraw/zinc/12/36/38/188123638.db2.gz OCCJIARKXLFALJ-UHFFFAOYSA-N 0 0 230.311 3.046 10 30 BGEERN CCN(C(=O)C1(C#N)CCCC1)c1ccccc1 ZINC000044765080 169630649 /nfs/dbraw/zinc/63/06/49/169630649.db2.gz CNTSNASZRIIKAK-UHFFFAOYSA-N 0 0 242.322 3.123 10 30 BGEERN CCC(C#N)(CC)C(=O)N[C@@H](C)c1ccc(C)o1 ZINC000044766566 352393812 /nfs/dbraw/zinc/39/38/12/352393812.db2.gz JDTVLMHYBYQDLY-NSHDSACASA-N 0 0 248.326 3.095 10 30 BGEERN CCC(C#N)(CC)C(=O)N[C@H](C)c1ccc(C)o1 ZINC000044766567 352394029 /nfs/dbraw/zinc/39/40/29/352394029.db2.gz JDTVLMHYBYQDLY-LLVKDONJSA-N 0 0 248.326 3.095 10 30 BGEERN C[C@@H]1CCCC[C@@H]1N(C)C(=O)C1(C#N)CCCC1 ZINC000044767116 176077396 /nfs/dbraw/zinc/07/73/96/176077396.db2.gz DSBOXINJKGHCEC-OLZOCXBDSA-N 0 0 248.370 3.107 10 30 BGEERN C[C@H]1CCCC[C@@H]1N(C)C(=O)C1(C#N)CCCC1 ZINC000044767117 177080414 /nfs/dbraw/zinc/08/04/14/177080414.db2.gz DSBOXINJKGHCEC-STQMWFEESA-N 0 0 248.370 3.107 10 30 BGEERN C[C@@H]1CCCC[C@H]1N(C)C(=O)C1(C#N)CCCC1 ZINC000044767118 176085242 /nfs/dbraw/zinc/08/52/42/176085242.db2.gz DSBOXINJKGHCEC-CHWSQXEVSA-N 0 0 248.370 3.107 10 30 BGEERN C[C@H]1CCCC[C@H]1N(C)C(=O)C1(C#N)CCCC1 ZINC000044767119 177086101 /nfs/dbraw/zinc/08/61/01/177086101.db2.gz DSBOXINJKGHCEC-QWHCGFSZSA-N 0 0 248.370 3.107 10 30 BGEERN CC(C)[C@@H](C#N)C(=O)Nc1cccc(Cl)c1 ZINC000044810782 167340051 /nfs/dbraw/zinc/34/00/51/167340051.db2.gz XKOGGEVVDIQAOU-LLVKDONJSA-N 0 0 236.702 3.074 10 30 BGEERN Cc1cc(C#N)ccc1-c1ccc(O)cc1 ZINC000044857461 343517434 /nfs/dbraw/zinc/51/74/34/343517434.db2.gz KVBAHALKLZAEMT-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN N#Cc1ccc(-c2ccc(O)c(F)c2)cc1 ZINC000044857463 181095269 /nfs/dbraw/zinc/09/52/69/181095269.db2.gz QHNXPYROGGWQDV-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN CC1(Nc2cc(C#N)ccn2)CCCCC1 ZINC000045047054 168064355 /nfs/dbraw/zinc/06/43/55/168064355.db2.gz ZWIXDUNRDIPTIB-UHFFFAOYSA-N 0 0 215.300 3.088 10 30 BGEERN CC1(Nc2ccc(C#N)cn2)CCCCC1 ZINC000045047055 168063623 /nfs/dbraw/zinc/06/36/23/168063623.db2.gz CPUKUKUBQGZPDW-UHFFFAOYSA-N 0 0 215.300 3.088 10 30 BGEERN CC1(Nc2ncccc2C#N)CCCCC1 ZINC000045047056 168065231 /nfs/dbraw/zinc/06/52/31/168065231.db2.gz CDFSADROIWJTMW-UHFFFAOYSA-N 0 0 215.300 3.088 10 30 BGEERN CC(C)C[C@@H](C)N(C)C(=O)c1cccc(C#N)c1 ZINC000045087452 187433945 /nfs/dbraw/zinc/43/39/45/187433945.db2.gz SUSCJPBJKNJMLE-GFCCVEGCSA-N 0 0 244.338 3.065 10 30 BGEERN CC(C)C[C@H](C)N(C)C(=O)c1cccc(C#N)c1 ZINC000045087455 187269363 /nfs/dbraw/zinc/26/93/63/187269363.db2.gz SUSCJPBJKNJMLE-LBPRGKRZSA-N 0 0 244.338 3.065 10 30 BGEERN CC(C)C[C@H](C)N(C)C(=O)c1ccc(C#N)cc1 ZINC000045088086 188297428 /nfs/dbraw/zinc/29/74/28/188297428.db2.gz QNIQXHMKZCVJFN-LBPRGKRZSA-N 0 0 244.338 3.065 10 30 BGEERN C[C@H](C#N)N(C)Cc1c(Cl)cccc1Cl ZINC000045143809 133466378 /nfs/dbraw/zinc/46/63/78/133466378.db2.gz GBPNSFLAKNQBHG-MRVPVSSYSA-N 0 0 243.137 3.337 10 30 BGEERN C[C@@H](C#N)N(C)Cc1cccc(C(F)(F)F)c1 ZINC000045144089 133466366 /nfs/dbraw/zinc/46/63/66/133466366.db2.gz IOZRKQKBKGRWED-VIFPVBQESA-N 0 0 242.244 3.049 10 30 BGEERN C=C(C)COCc1nc2ccccc2s1 ZINC000045235995 187355187 /nfs/dbraw/zinc/35/51/87/187355187.db2.gz DGRBKFURVPYNES-UHFFFAOYSA-N 0 0 219.309 3.389 10 30 BGEERN C#C[C@@H](F)Sc1nc2ccccc2s1 ZINC000045236071 166212610 /nfs/dbraw/zinc/21/26/10/166212610.db2.gz BQAWTWCEKDBSIG-VIFPVBQESA-N 0 0 223.297 3.317 10 30 BGEERN C#C[C@H](F)Sc1nc2ccccc2s1 ZINC000045236074 166218486 /nfs/dbraw/zinc/21/84/86/166218486.db2.gz BQAWTWCEKDBSIG-SECBINFHSA-N 0 0 223.297 3.317 10 30 BGEERN SCSc1nc2ccccc2s1 ZINC000045236593 343526642 /nfs/dbraw/zinc/52/66/42/343526642.db2.gz VYAZJJPXGHNCQV-UHFFFAOYSA-N 0 0 213.352 3.276 10 30 BGEERN C=CCc1ccc2nc(C)sc2c1O ZINC000045236731 352664798 /nfs/dbraw/zinc/66/47/98/352664798.db2.gz JBTFTIFCYDVASK-UHFFFAOYSA-N 0 0 205.282 3.039 10 30 BGEERN C=CCOc1cccc2nc(C)sc21 ZINC000045236732 352664859 /nfs/dbraw/zinc/66/48/59/352664859.db2.gz SNQAMCALOPHXFW-UHFFFAOYSA-N 0 0 205.282 3.170 10 30 BGEERN N#CCc1nc2cccc(Cl)c2s1 ZINC000045236785 181050026 /nfs/dbraw/zinc/05/00/26/181050026.db2.gz UYQFHPKPCAFVFH-UHFFFAOYSA-N 0 0 208.673 3.016 10 30 BGEERN N#CCc1nc2ccc(Cl)cc2s1 ZINC000045236792 181049407 /nfs/dbraw/zinc/04/94/07/181049407.db2.gz WYBXFJOQIHCVTA-UHFFFAOYSA-N 0 0 208.673 3.016 10 30 BGEERN N#CCc1nc2c(cccc2Cl)s1 ZINC000045236797 181049634 /nfs/dbraw/zinc/04/96/34/181049634.db2.gz QCHFTVBMHNKVQH-UHFFFAOYSA-N 0 0 208.673 3.016 10 30 BGEERN CCN=Nc1nc2cc(Cl)ccc2s1 ZINC000045236972 384382958 /nfs/dbraw/zinc/38/29/58/384382958.db2.gz VJPMQTBXUNCQFV-FUQNDXKWSA-N 0 0 225.704 3.367 10 30 BGEERN C#C[C@H](C)Sc1nc2ccccc2s1 ZINC000045237278 166218694 /nfs/dbraw/zinc/21/86/94/166218694.db2.gz JTAIXYBEEBDEEH-QMMMGPOBSA-N 0 0 219.334 3.410 10 30 BGEERN C#C[C@@H](C)Sc1nc2ccccc2s1 ZINC000045237279 166212617 /nfs/dbraw/zinc/21/26/17/166212617.db2.gz JTAIXYBEEBDEEH-MRVPVSSYSA-N 0 0 219.334 3.410 10 30 BGEERN C=C[C@H](C)Oc1nc2ccccc2s1 ZINC000045237302 352664967 /nfs/dbraw/zinc/66/49/67/352664967.db2.gz CMRRHKHDDDNPJX-QMMMGPOBSA-N 0 0 205.282 3.250 10 30 BGEERN C=C[C@@H](C)Oc1nc2ccccc2s1 ZINC000045237304 188217096 /nfs/dbraw/zinc/21/70/96/188217096.db2.gz CMRRHKHDDDNPJX-MRVPVSSYSA-N 0 0 205.282 3.250 10 30 BGEERN CCN=Nc1ccc2nc(C)sc2c1 ZINC000045237340 187269650 /nfs/dbraw/zinc/26/96/50/187269650.db2.gz LCYSUXLRRXNHRN-JYOAFUTRSA-N 0 0 205.286 3.022 10 30 BGEERN C=CCSc1nc2ccc(N)cc2s1 ZINC000045237431 166428916 /nfs/dbraw/zinc/42/89/16/166428916.db2.gz FVXUDEASXDOIIM-UHFFFAOYSA-N 0 0 222.338 3.157 10 30 BGEERN N#Cc1nc2c(ccc3ccccc23)s1 ZINC000045237755 181169472 /nfs/dbraw/zinc/16/94/72/181169472.db2.gz UKNUROSVHCRWMU-UHFFFAOYSA-N 0 0 210.261 3.321 10 30 BGEERN N#Cc1nc2ccc3ccccc3c2s1 ZINC000045237756 352590659 /nfs/dbraw/zinc/59/06/59/352590659.db2.gz VYILVODHJJJLML-UHFFFAOYSA-N 0 0 210.261 3.321 10 30 BGEERN O=C1c2ccccc2N/C1=C/c1[nH]ccc1Cl ZINC000045817538 343534780 /nfs/dbraw/zinc/53/47/80/343534780.db2.gz XPUJKDPNKDHVJQ-KPKJPENVSA-N 0 0 244.681 3.317 10 30 BGEERN O=C1c2ccccc2N/C1=C/c1cc(Cl)c[nH]1 ZINC000045817539 343534847 /nfs/dbraw/zinc/53/48/47/343534847.db2.gz WCXZOKVCXWYRCM-WUXMJOGZSA-N 0 0 244.681 3.317 10 30 BGEERN O=C1c2ccccc2N/C1=C/c1ccc(Cl)[nH]1 ZINC000045817541 343534923 /nfs/dbraw/zinc/53/49/23/343534923.db2.gz PCXBAHVXZVMLBE-YRNVUSSQSA-N 0 0 244.681 3.317 10 30 BGEERN Cc1cc(OCC#N)c2ccc(Cl)cc2n1 ZINC000045928449 178207854 /nfs/dbraw/zinc/20/78/54/178207854.db2.gz MFDCZABXHRLWMC-UHFFFAOYSA-N 0 0 232.670 3.099 10 30 BGEERN Cc1cc(OCC#N)c2ccc(C)c(C)c2n1 ZINC000045928594 178207743 /nfs/dbraw/zinc/20/77/43/178207743.db2.gz JXFIWYIKVSCAAC-UHFFFAOYSA-N 0 0 226.279 3.062 10 30 BGEERN Cc1cc(OCC#N)c2ccc(Cl)c(C)c2n1 ZINC000045928681 178208004 /nfs/dbraw/zinc/20/80/04/178208004.db2.gz IVOZONQMYVDVFZ-UHFFFAOYSA-N 0 0 246.697 3.407 10 30 BGEERN N#Cc1cc(-c2ccccc2F)cs1 ZINC000047206368 181081564 /nfs/dbraw/zinc/08/15/64/181081564.db2.gz FEGCBGYAMHWMIW-UHFFFAOYSA-N 0 0 203.241 3.426 10 30 BGEERN N#Cc1cc(-c2cccc(F)c2)cs1 ZINC000047206370 181080774 /nfs/dbraw/zinc/08/07/74/181080774.db2.gz SMYCHXIGFZTYLO-UHFFFAOYSA-N 0 0 203.241 3.426 10 30 BGEERN N#Cc1cc(-c2ccc(F)cc2)cs1 ZINC000047206372 181080662 /nfs/dbraw/zinc/08/06/62/181080662.db2.gz FYJZSUYRONWQIF-UHFFFAOYSA-N 0 0 203.241 3.426 10 30 BGEERN N#Cc1ccc(-c2ccccc2F)cc1O ZINC000047206869 181095940 /nfs/dbraw/zinc/09/59/40/181095940.db2.gz ZCNTWSHORKKNFW-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1ccc(-c2cccc(F)c2)cc1O ZINC000047206871 181094803 /nfs/dbraw/zinc/09/48/03/181094803.db2.gz BDEOTVHVAYECDT-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1ccc(-c2ccc(F)cc2)cc1O ZINC000047206873 181095550 /nfs/dbraw/zinc/09/55/50/181095550.db2.gz IMNCXAVMSZEZGM-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1cc(-c2ccccc2F)ccc1O ZINC000047206875 181082080 /nfs/dbraw/zinc/08/20/80/181082080.db2.gz JJCNQKOAIKHCLC-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1cc(-c2cccc(F)c2)ccc1O ZINC000047206877 181080259 /nfs/dbraw/zinc/08/02/59/181080259.db2.gz RKGDTJKPYMQXLE-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN C=CCc1cc(OCC)ccc1O[C@@H](C)C(C)=O ZINC000047820310 386568623 /nfs/dbraw/zinc/56/86/23/386568623.db2.gz SBEHDVFONOTZGJ-LBPRGKRZSA-N 0 0 248.322 3.170 10 30 BGEERN C=CCc1cc(OCC)ccc1O[C@H](C)C(C)=O ZINC000047820312 188218516 /nfs/dbraw/zinc/21/85/16/188218516.db2.gz SBEHDVFONOTZGJ-GFCCVEGCSA-N 0 0 248.322 3.170 10 30 BGEERN C[C@@H](C#N)Nc1cccc(Cl)c1Cl ZINC000047826288 175598693 /nfs/dbraw/zinc/59/86/93/175598693.db2.gz JCMUXQCVMNRGGL-LURJTMIESA-N 0 0 215.083 3.317 10 30 BGEERN C[C@@H](C#N)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000047826326 175598727 /nfs/dbraw/zinc/59/87/27/175598727.db2.gz NZRBNBCYDSIZOO-NTXWUREVSA-N 0 0 232.371 3.093 10 30 BGEERN C[C@H](C#N)N[C@@H](C)C12CC3CC(CC(C3)C1)C2 ZINC000047826328 188124980 /nfs/dbraw/zinc/12/49/80/188124980.db2.gz NZRBNBCYDSIZOO-FBBNDTIESA-N 0 0 232.371 3.093 10 30 BGEERN Cc1ccc(N[C@H](C)C#N)c(Br)c1 ZINC000047826336 178775916 /nfs/dbraw/zinc/77/59/16/178775916.db2.gz QGLDMFXAABOALZ-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1cc(Br)ccc1N[C@H](C)C#N ZINC000047826397 177724394 /nfs/dbraw/zinc/72/43/94/177724394.db2.gz LFDQGKHHXBZSSC-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN C[C@H](CC#N)Sc1ccc(C(F)(F)F)cn1 ZINC000048247676 176596944 /nfs/dbraw/zinc/59/69/44/176596944.db2.gz OOXUVAORPVSEHJ-SSDOTTSWSA-N 0 0 246.257 3.495 10 30 BGEERN C[C@H](CC#N)Sc1nc2ccccc2o1 ZINC000048247743 176597332 /nfs/dbraw/zinc/59/73/32/176597332.db2.gz JMSQHVNJIBBULA-MRVPVSSYSA-N 0 0 218.281 3.222 10 30 BGEERN C[C@@H](CC#N)C(=O)c1ccccc1OC(F)F ZINC000048258999 187269754 /nfs/dbraw/zinc/26/97/54/187269754.db2.gz DNJWFHKDISIHJK-QMMMGPOBSA-N 0 0 239.221 3.020 10 30 BGEERN C[C@H](CC#N)C(=O)c1ccccc1OC(F)F ZINC000048259001 176596174 /nfs/dbraw/zinc/59/61/74/176596174.db2.gz DNJWFHKDISIHJK-MRVPVSSYSA-N 0 0 239.221 3.020 10 30 BGEERN C[C@H](CC#N)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000048259027 176596254 /nfs/dbraw/zinc/59/62/54/176596254.db2.gz STCHKLBWAJQCCY-MRVPVSSYSA-N 0 0 241.212 3.438 10 30 BGEERN C[C@@H](CC#N)C(=O)c1ccc(OC(F)F)cc1 ZINC000048259085 188481456 /nfs/dbraw/zinc/48/14/56/188481456.db2.gz XDLMLDPYOYDPSP-QMMMGPOBSA-N 0 0 239.221 3.020 10 30 BGEERN CC[C@@H](C)Oc1c(C#N)cnc2ccccc21 ZINC000048264542 170766170 /nfs/dbraw/zinc/76/61/70/170766170.db2.gz RDRUDVCQDROAQV-SNVBAGLBSA-N 0 0 226.279 3.284 10 30 BGEERN CC[C@H](C)Oc1c(C#N)cnc2ccccc21 ZINC000048264544 171355789 /nfs/dbraw/zinc/35/57/89/171355789.db2.gz RDRUDVCQDROAQV-JTQLQIEISA-N 0 0 226.279 3.284 10 30 BGEERN CC[C@H](C)OCc1ccc(C#N)cc1F ZINC000048264559 171355158 /nfs/dbraw/zinc/35/51/58/171355158.db2.gz MJHASBOEWDQWTK-VIFPVBQESA-N 0 0 207.248 3.012 10 30 BGEERN CC[C@H](C)OCCCOc1ccc(C#N)cc1 ZINC000048264627 171355140 /nfs/dbraw/zinc/35/51/40/171355140.db2.gz FRURUXFZXULERI-LBPRGKRZSA-N 0 0 233.311 3.142 10 30 BGEERN Cc1ccccc1CNc1ccc(C#N)cc1N ZINC000048265828 179283892 /nfs/dbraw/zinc/28/38/92/179283892.db2.gz JZYKGIOECFQJHR-UHFFFAOYSA-N 0 0 237.306 3.061 10 30 BGEERN CCNc1c(C#N)cnc2c(Cl)cc(F)cc21 ZINC000048331071 170170299 /nfs/dbraw/zinc/17/02/99/170170299.db2.gz FWKNRTWJVHOQOP-UHFFFAOYSA-N 0 0 249.676 3.331 10 30 BGEERN CCC1CCC(Nc2ncccc2C#N)CC1 ZINC000048346365 385206585 /nfs/dbraw/zinc/20/65/85/385206585.db2.gz TXDGUHNSISLYSI-UHFFFAOYSA-N 0 0 229.327 3.334 10 30 BGEERN N#Cc1ccc(N[C@H]2CCCc3ccccc32)nc1 ZINC000048398921 181126545 /nfs/dbraw/zinc/12/65/45/181126545.db2.gz AZKCQINTAHEJRM-HNNXBMFYSA-N 0 0 249.317 3.443 10 30 BGEERN CC[C@H](C)Nc1cccc(Cl)c1C#N ZINC000048935052 171350368 /nfs/dbraw/zinc/35/03/68/171350368.db2.gz KKMCRLPQGBBXBN-QMMMGPOBSA-N 0 0 208.692 3.422 10 30 BGEERN N#Cc1c(Cl)cccc1NCc1ccncc1 ZINC000048935280 181073609 /nfs/dbraw/zinc/07/36/09/181073609.db2.gz LYCLNOYUGTVHNA-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN CCc1nc(Nc2cc(C#N)ccn2)sc1C ZINC000049185805 172000850 /nfs/dbraw/zinc/00/08/50/172000850.db2.gz WLKZHFWNMUEUTD-UHFFFAOYSA-N 0 0 244.323 3.024 10 30 BGEERN CCc1nc(Nc2ccc(C#N)cn2)sc1C ZINC000049185806 172000124 /nfs/dbraw/zinc/00/01/24/172000124.db2.gz XFGGUBPTOIYVDU-UHFFFAOYSA-N 0 0 244.323 3.024 10 30 BGEERN Cc1ccc([C@H](C)Nc2ccc(N)cc2C#N)o1 ZINC000049194246 178901254 /nfs/dbraw/zinc/90/12/54/178901254.db2.gz XFRUPKLVTHWMBD-JTQLQIEISA-N 0 0 241.294 3.215 10 30 BGEERN Cc1ccc([C@@H](C)n2c(C)c(C)c(C#N)c2N)o1 ZINC000049223815 178852360 /nfs/dbraw/zinc/85/23/60/178852360.db2.gz YAKGVTZYBKKPJD-LLVKDONJSA-N 0 0 243.310 3.070 10 30 BGEERN N#Cc1ccnc(Nc2nc(C3CC3)cs2)c1 ZINC000049237374 181158142 /nfs/dbraw/zinc/15/81/42/181158142.db2.gz WPRJCRQEXYOOSS-UHFFFAOYSA-N 0 0 242.307 3.031 10 30 BGEERN N#Cc1cccnc1Nc1nc(C2CC2)cs1 ZINC000049237378 181154271 /nfs/dbraw/zinc/15/42/71/181154271.db2.gz QFFAFIKSHPPWJQ-UHFFFAOYSA-N 0 0 242.307 3.031 10 30 BGEERN CC(C)c1csc(Nc2ccc(C#N)cn2)n1 ZINC000049237400 167654005 /nfs/dbraw/zinc/65/40/05/167654005.db2.gz MLCXOFDFRYJWGB-UHFFFAOYSA-N 0 0 244.323 3.277 10 30 BGEERN N#C[C@H](C(=O)c1ccoc1)c1cc(F)cc(F)c1 ZINC000049349781 181062404 /nfs/dbraw/zinc/06/24/04/181062404.db2.gz GNLVMTWVQSZURM-LBPRGKRZSA-N 0 0 247.200 3.048 10 30 BGEERN N#C[C@@H](C(=O)c1ccoc1)c1cc(F)cc(F)c1 ZINC000049349785 181054067 /nfs/dbraw/zinc/05/40/67/181054067.db2.gz GNLVMTWVQSZURM-GFCCVEGCSA-N 0 0 247.200 3.048 10 30 BGEERN N#C[C@@H](C(=O)C1CCCC1)c1cc(F)cc(F)c1 ZINC000049350225 181054782 /nfs/dbraw/zinc/05/47/82/181054782.db2.gz YVSKCOCIXJBQOG-CYBMUJFWSA-N 0 0 249.260 3.331 10 30 BGEERN N#C[C@H](C(=O)C1CCCC1)c1cc(F)cc(F)c1 ZINC000049350229 181062438 /nfs/dbraw/zinc/06/24/38/181062438.db2.gz YVSKCOCIXJBQOG-ZDUSSCGKSA-N 0 0 249.260 3.331 10 30 BGEERN CC[C@H](C)C(=O)[C@@H](C#N)c1cc(F)cc(F)c1 ZINC000049350273 171256617 /nfs/dbraw/zinc/25/66/17/171256617.db2.gz LPYOQBMLZHZMLI-UFBFGSQYSA-N 0 0 237.249 3.187 10 30 BGEERN CC[C@H](C)C(=O)[C@H](C#N)c1cc(F)cc(F)c1 ZINC000049350281 171256626 /nfs/dbraw/zinc/25/66/26/171256626.db2.gz LPYOQBMLZHZMLI-QPUJVOFHSA-N 0 0 237.249 3.187 10 30 BGEERN CCCCC(=O)[C@H](C#N)c1cc(F)cc(F)c1 ZINC000049350295 168630614 /nfs/dbraw/zinc/63/06/14/168630614.db2.gz BZYSRDOAJRXQKC-GFCCVEGCSA-N 0 0 237.249 3.331 10 30 BGEERN N#CC1(c2cc(F)cc(F)c2)CCCC1 ZINC000049350903 181030705 /nfs/dbraw/zinc/03/07/05/181030705.db2.gz RMPGYWJTVUHICR-UHFFFAOYSA-N 0 0 207.223 3.300 10 30 BGEERN Cc1cc([C@@H](C)NC[C@@H](C)C#N)c(C)s1 ZINC000049507025 178226806 /nfs/dbraw/zinc/22/68/06/178226806.db2.gz XHQKKIVKKJXKDB-WCBMZHEXSA-N 0 0 222.357 3.175 10 30 BGEERN Cc1cc([C@H](C)NC[C@@H](C)C#N)c(C)s1 ZINC000049507027 178249279 /nfs/dbraw/zinc/24/92/79/178249279.db2.gz XHQKKIVKKJXKDB-WPRPVWTQSA-N 0 0 222.357 3.175 10 30 BGEERN Cc1cc([C@@H](C)NC[C@H](C)C#N)c(C)s1 ZINC000049507029 178227390 /nfs/dbraw/zinc/22/73/90/178227390.db2.gz XHQKKIVKKJXKDB-PSASIEDQSA-N 0 0 222.357 3.175 10 30 BGEERN Cc1cc([C@H](C)NC[C@H](C)C#N)c(C)s1 ZINC000049507031 178250605 /nfs/dbraw/zinc/25/06/05/178250605.db2.gz XHQKKIVKKJXKDB-SCZZXKLOSA-N 0 0 222.357 3.175 10 30 BGEERN Cc1cc([C@@H](C)N[C@@H](C)CC#N)c(C)s1 ZINC000049507163 178231212 /nfs/dbraw/zinc/23/12/12/178231212.db2.gz KRXBYVIZZLJFDR-WCBMZHEXSA-N 0 0 222.357 3.318 10 30 BGEERN Cc1cc([C@H](C)N[C@@H](C)CC#N)c(C)s1 ZINC000049507165 178251826 /nfs/dbraw/zinc/25/18/26/178251826.db2.gz KRXBYVIZZLJFDR-WPRPVWTQSA-N 0 0 222.357 3.318 10 30 BGEERN Cc1cc([C@@H](C)N[C@H](C)CC#N)c(C)s1 ZINC000049507168 178232566 /nfs/dbraw/zinc/23/25/66/178232566.db2.gz KRXBYVIZZLJFDR-PSASIEDQSA-N 0 0 222.357 3.318 10 30 BGEERN Cc1cc([C@H](C)N[C@H](C)CC#N)c(C)s1 ZINC000049507170 178254776 /nfs/dbraw/zinc/25/47/76/178254776.db2.gz KRXBYVIZZLJFDR-SCZZXKLOSA-N 0 0 222.357 3.318 10 30 BGEERN COCc1ccccc1Nc1ccc(C#N)cc1 ZINC000049511687 174635586 /nfs/dbraw/zinc/63/55/86/174635586.db2.gz HRDFVBSXAQJGFT-UHFFFAOYSA-N 0 0 238.290 3.448 10 30 BGEERN COCc1ccccc1Nc1ccccc1C#N ZINC000049511690 386713654 /nfs/dbraw/zinc/71/36/54/386713654.db2.gz SHVKWXJRQFZITL-UHFFFAOYSA-N 0 0 238.290 3.448 10 30 BGEERN COc1ccc(Nc2cc(C#N)ccn2)cc1C ZINC000049532225 175156225 /nfs/dbraw/zinc/15/62/25/175156225.db2.gz ZXNJFOWXUPIMAJ-UHFFFAOYSA-N 0 0 239.278 3.014 10 30 BGEERN COc1ccc(Nc2ncccc2C#N)cc1C ZINC000049532226 175156529 /nfs/dbraw/zinc/15/65/29/175156529.db2.gz URHWSLWPTYEZKG-UHFFFAOYSA-N 0 0 239.278 3.014 10 30 BGEERN N#Cc1ccc(Nc2nc3c(s2)CCC3)cc1 ZINC000049547850 188298388 /nfs/dbraw/zinc/29/83/88/188298388.db2.gz ZRBNKQIERCDRHF-UHFFFAOYSA-N 0 0 241.319 3.247 10 30 BGEERN N#Cc1ccccc1Nc1nc2c(s1)CCC2 ZINC000049547853 181148943 /nfs/dbraw/zinc/14/89/43/181148943.db2.gz HTMCYRAVXCNAHW-UHFFFAOYSA-N 0 0 241.319 3.247 10 30 BGEERN CCC(=O)c1ccccc1OCCCCC#N ZINC000049578611 168258353 /nfs/dbraw/zinc/25/83/53/168258353.db2.gz RONJGFZXOTYGSN-UHFFFAOYSA-N 0 0 231.295 3.352 10 30 BGEERN CC[C@H](O)c1ccccc1OCCCCC#N ZINC000049578725 171581265 /nfs/dbraw/zinc/58/12/65/171581265.db2.gz QHPRKHSPYWCFMA-ZDUSSCGKSA-N 0 0 233.311 3.203 10 30 BGEERN N#CCCCCSc1nc2ccc(N)cc2o1 ZINC000049579326 187270646 /nfs/dbraw/zinc/27/06/46/187270646.db2.gz SFOHIANRQSLICF-UHFFFAOYSA-N 0 0 247.323 3.196 10 30 BGEERN N#CCCCCSc1nc2cc(N)ccc2o1 ZINC000049579327 188298839 /nfs/dbraw/zinc/29/88/39/188298839.db2.gz HAHCUXGNYDWHMT-UHFFFAOYSA-N 0 0 247.323 3.196 10 30 BGEERN N#CCCCCN1c2ccccc2CCCC1=O ZINC000049579489 188298907 /nfs/dbraw/zinc/29/89/07/188298907.db2.gz JCLDUASFSYHXKO-UHFFFAOYSA-N 0 0 242.322 3.050 10 30 BGEERN C[C@H](OCCCCC#N)c1ccccc1 ZINC000049579530 177021318 /nfs/dbraw/zinc/02/13/18/177021318.db2.gz LUWMLBSCKXOKDE-LBPRGKRZSA-N 0 0 203.285 3.458 10 30 BGEERN C[C@@H](OCCCCC#N)c1ccccc1 ZINC000049579531 176002461 /nfs/dbraw/zinc/00/24/61/176002461.db2.gz LUWMLBSCKXOKDE-GFCCVEGCSA-N 0 0 203.285 3.458 10 30 BGEERN N#Cc1ccc(OCc2cccs2)c(F)c1 ZINC000049585382 181129052 /nfs/dbraw/zinc/12/90/52/181129052.db2.gz XQEMUKAOVYIGFC-UHFFFAOYSA-N 0 0 233.267 3.338 10 30 BGEERN N#Cc1ccc(OCCc2cccs2)c(F)c1 ZINC000049585394 181127331 /nfs/dbraw/zinc/12/73/31/181127331.db2.gz QZEQFLVMBBOKMZ-UHFFFAOYSA-N 0 0 247.294 3.380 10 30 BGEERN N#Cc1ccc(COCc2cccs2)c(F)c1 ZINC000049585403 181110529 /nfs/dbraw/zinc/11/05/29/181110529.db2.gz MPXCTEXNQDIIMR-UHFFFAOYSA-N 0 0 247.294 3.476 10 30 BGEERN N#Cc1ccc(F)c(COCc2cccs2)c1 ZINC000049585404 181113094 /nfs/dbraw/zinc/11/30/94/181113094.db2.gz WMTCNLDHOAPSEA-UHFFFAOYSA-N 0 0 247.294 3.476 10 30 BGEERN N#Cc1ccc(COCc2cccs2)cc1 ZINC000049585405 181111207 /nfs/dbraw/zinc/11/12/07/181111207.db2.gz FIONQGFZGMODNH-UHFFFAOYSA-N 0 0 229.304 3.337 10 30 BGEERN N#Cc1ccccc1COCCc1cccs1 ZINC000049585473 181147266 /nfs/dbraw/zinc/14/72/66/181147266.db2.gz FVDDXSHJRFZDHU-UHFFFAOYSA-N 0 0 243.331 3.379 10 30 BGEERN N#Cc1ccc(COCCc2cccs2)cc1 ZINC000049585476 181110871 /nfs/dbraw/zinc/11/08/71/181110871.db2.gz LLHDLDJXNSAGRT-UHFFFAOYSA-N 0 0 243.331 3.379 10 30 BGEERN N#Cc1cccc(COCCc2cccs2)c1 ZINC000049585477 187269885 /nfs/dbraw/zinc/26/98/85/187269885.db2.gz QKINJPQFOXDOOB-UHFFFAOYSA-N 0 0 243.331 3.379 10 30 BGEERN CCC(C)(C)OCc1ccccc1C#CCCO ZINC000049621557 168304110 /nfs/dbraw/zinc/30/41/10/168304110.db2.gz SHKYNFSHLRBFMT-UHFFFAOYSA-N 0 0 246.350 3.126 10 30 BGEERN CCC(C)(C)OCc1ccc(C#CCCO)cc1 ZINC000049621558 168304390 /nfs/dbraw/zinc/30/43/90/168304390.db2.gz FAYPUKFVBKGLIW-UHFFFAOYSA-N 0 0 246.350 3.126 10 30 BGEERN CCC(C)(C)OCc1cccc(C#CCCO)c1 ZINC000049621579 168304759 /nfs/dbraw/zinc/30/47/59/168304759.db2.gz UYPWRWUJTGBKJI-UHFFFAOYSA-N 0 0 246.350 3.126 10 30 BGEERN CC[C@H](C)SCc1ccccc1C#CCCO ZINC000049622320 171356999 /nfs/dbraw/zinc/35/69/99/171356999.db2.gz QWJPFCQWISLUJD-ZDUSSCGKSA-N 0 0 248.391 3.452 10 30 BGEERN CC[C@H](C)SCc1ccc(C#CCCO)cc1 ZINC000049622324 171357424 /nfs/dbraw/zinc/35/74/24/171357424.db2.gz RRKGSRVURAAAJC-ZDUSSCGKSA-N 0 0 248.391 3.452 10 30 BGEERN CC[C@@H](C)SCc1cccc(C#CCCO)c1 ZINC000049622372 170767111 /nfs/dbraw/zinc/76/71/11/170767111.db2.gz GFNCMFYSTSNUMJ-CYBMUJFWSA-N 0 0 248.391 3.452 10 30 BGEERN CC[C@H](C)SCc1cccc(C#CCCO)c1 ZINC000049622374 171357020 /nfs/dbraw/zinc/35/70/20/171357020.db2.gz GFNCMFYSTSNUMJ-ZDUSSCGKSA-N 0 0 248.391 3.452 10 30 BGEERN CC(C)CSCc1cccc(C#CCCO)c1 ZINC000049623143 187357723 /nfs/dbraw/zinc/35/77/23/187357723.db2.gz GPYNJTJSJSAOMO-UHFFFAOYSA-N 0 0 248.391 3.310 10 30 BGEERN CCCCSCc1cccc(C#CCCO)c1 ZINC000049623338 168930910 /nfs/dbraw/zinc/93/09/10/168930910.db2.gz DVXPJNDFAKTRHJ-UHFFFAOYSA-N 0 0 248.391 3.454 10 30 BGEERN CCN(CC)[C@@H](C#N)c1cc(C)ccc1C ZINC000049671075 169795351 /nfs/dbraw/zinc/79/53/51/169795351.db2.gz MXQYITYASXZMIT-AWEZNQCLSA-N 0 0 216.328 3.210 10 30 BGEERN CCN(CC)[C@H](C#N)c1cc(C)ccc1C ZINC000049671076 169799264 /nfs/dbraw/zinc/79/92/64/169799264.db2.gz MXQYITYASXZMIT-CQSZACIVSA-N 0 0 216.328 3.210 10 30 BGEERN N#C[C@H](C(=O)c1ccccc1)c1ccccc1F ZINC000049671490 181063083 /nfs/dbraw/zinc/06/30/83/181063083.db2.gz FUHQGFAGMWDEEZ-ZDUSSCGKSA-N 0 0 239.249 3.316 10 30 BGEERN N#C[C@@H](C(=O)c1ccccc1)c1ccccc1F ZINC000049671491 181054300 /nfs/dbraw/zinc/05/43/00/181054300.db2.gz FUHQGFAGMWDEEZ-CYBMUJFWSA-N 0 0 239.249 3.316 10 30 BGEERN N#C[C@@H](C(=O)c1cccs1)c1ccccc1F ZINC000049671508 181054036 /nfs/dbraw/zinc/05/40/36/181054036.db2.gz DMLIMFCGMNMDFN-SNVBAGLBSA-N 0 0 245.278 3.377 10 30 BGEERN N#C[C@H](C(=O)c1cccs1)c1ccccc1F ZINC000049671509 181062558 /nfs/dbraw/zinc/06/25/58/181062558.db2.gz DMLIMFCGMNMDFN-JTQLQIEISA-N 0 0 245.278 3.377 10 30 BGEERN N#C[C@@H](C(=O)C1CCCC1)c1ccccc1F ZINC000049671544 181054502 /nfs/dbraw/zinc/05/45/02/181054502.db2.gz YOXXZCYLEBHCKT-GFCCVEGCSA-N 0 0 231.270 3.192 10 30 BGEERN N#C[C@H](C(=O)C1CCCC1)c1ccccc1F ZINC000049671545 181062391 /nfs/dbraw/zinc/06/23/91/181062391.db2.gz YOXXZCYLEBHCKT-LBPRGKRZSA-N 0 0 231.270 3.192 10 30 BGEERN CCC(CC)C(=O)[C@@H](C#N)c1ccccc1F ZINC000049671566 168342934 /nfs/dbraw/zinc/34/29/34/168342934.db2.gz PKRLEKDQPOSLRQ-LBPRGKRZSA-N 0 0 233.286 3.438 10 30 BGEERN CCC(CC)C(=O)[C@H](C#N)c1ccccc1F ZINC000049671567 168342965 /nfs/dbraw/zinc/34/29/65/168342965.db2.gz PKRLEKDQPOSLRQ-GFCCVEGCSA-N 0 0 233.286 3.438 10 30 BGEERN CCC[C@@H](C)C(=O)[C@@H](C#N)c1ccccc1F ZINC000049671576 169354043 /nfs/dbraw/zinc/35/40/43/169354043.db2.gz QHZNNLVYUYQBCY-PWSUYJOCSA-N 0 0 233.286 3.438 10 30 BGEERN CCC[C@H](C)C(=O)[C@@H](C#N)c1ccccc1F ZINC000049671577 169475979 /nfs/dbraw/zinc/47/59/79/169475979.db2.gz QHZNNLVYUYQBCY-JQWIXIFHSA-N 0 0 233.286 3.438 10 30 BGEERN CCC[C@@H](C)C(=O)[C@H](C#N)c1ccccc1F ZINC000049671578 169354420 /nfs/dbraw/zinc/35/44/20/169354420.db2.gz QHZNNLVYUYQBCY-ZYHUDNBSSA-N 0 0 233.286 3.438 10 30 BGEERN CCC[C@H](C)C(=O)[C@H](C#N)c1ccccc1F ZINC000049671579 169475611 /nfs/dbraw/zinc/47/56/11/169475611.db2.gz QHZNNLVYUYQBCY-CMPLNLGQSA-N 0 0 233.286 3.438 10 30 BGEERN N#C[C@@H](C(=O)c1ccsc1)c1ccccc1F ZINC000049671650 181054001 /nfs/dbraw/zinc/05/40/01/181054001.db2.gz ZVWDDJNEXZLHQS-LLVKDONJSA-N 0 0 245.278 3.377 10 30 BGEERN N#C[C@H](C(=O)c1ccsc1)c1ccccc1F ZINC000049671651 181062621 /nfs/dbraw/zinc/06/26/21/181062621.db2.gz ZVWDDJNEXZLHQS-NSHDSACASA-N 0 0 245.278 3.377 10 30 BGEERN Cc1cc([C@@H](C#N)NCC(C)C)c(C)s1 ZINC000049687540 178219726 /nfs/dbraw/zinc/21/97/26/178219726.db2.gz KFDPVXXZMJFHMK-GFCCVEGCSA-N 0 0 222.357 3.175 10 30 BGEERN Cc1cc([C@H](C#N)NCC(C)C)c(C)s1 ZINC000049687541 178243937 /nfs/dbraw/zinc/24/39/37/178243937.db2.gz KFDPVXXZMJFHMK-LBPRGKRZSA-N 0 0 222.357 3.175 10 30 BGEERN Cc1cc([C@@H](C#N)NC2CCCC2)c(C)s1 ZINC000049687620 178220133 /nfs/dbraw/zinc/22/01/33/178220133.db2.gz MQUXNAJKPVHWGG-CYBMUJFWSA-N 0 0 234.368 3.462 10 30 BGEERN Cc1cc([C@H](C#N)NC2CCCC2)c(C)s1 ZINC000049687621 178244590 /nfs/dbraw/zinc/24/45/90/178244590.db2.gz MQUXNAJKPVHWGG-ZDUSSCGKSA-N 0 0 234.368 3.462 10 30 BGEERN CC[C@@H](C)N[C@@H](C#N)c1cc(C)sc1C ZINC000049687636 170755026 /nfs/dbraw/zinc/75/50/26/170755026.db2.gz LIJUFPNINWLVPY-PELKAZGASA-N 0 0 222.357 3.318 10 30 BGEERN CC[C@H](C)N[C@@H](C#N)c1cc(C)sc1C ZINC000049687637 171345507 /nfs/dbraw/zinc/34/55/07/171345507.db2.gz LIJUFPNINWLVPY-UFBFGSQYSA-N 0 0 222.357 3.318 10 30 BGEERN CC[C@H](C)N[C@H](C#N)c1cc(C)sc1C ZINC000049687639 171347124 /nfs/dbraw/zinc/34/71/24/171347124.db2.gz LIJUFPNINWLVPY-QPUJVOFHSA-N 0 0 222.357 3.318 10 30 BGEERN C[C@@H](c1cccs1)N(C)c1cc(C#N)ccn1 ZINC000049728461 176032948 /nfs/dbraw/zinc/03/29/48/176032948.db2.gz UZLLORVCEBOBBL-JTQLQIEISA-N 0 0 243.335 3.212 10 30 BGEERN C[C@H](c1cccs1)N(C)c1cc(C#N)ccn1 ZINC000049728462 177048466 /nfs/dbraw/zinc/04/84/66/177048466.db2.gz UZLLORVCEBOBBL-SNVBAGLBSA-N 0 0 243.335 3.212 10 30 BGEERN Cc1cccc([C@@H](C#N)N2CCCCC2)c1 ZINC000049786115 179177119 /nfs/dbraw/zinc/17/71/19/179177119.db2.gz CGTLYVFRNKNTNR-CQSZACIVSA-N 0 0 214.312 3.046 10 30 BGEERN Cc1cccc([C@H](C#N)N2CCCCC2)c1 ZINC000049786116 179191931 /nfs/dbraw/zinc/19/19/31/179191931.db2.gz CGTLYVFRNKNTNR-AWEZNQCLSA-N 0 0 214.312 3.046 10 30 BGEERN CCc1ccc([C@@H](C#N)N2CCCCC2)cc1 ZINC000049786119 171829254 /nfs/dbraw/zinc/82/92/54/171829254.db2.gz JNSAXCFHBJRNLS-OAHLLOKOSA-N 0 0 228.339 3.300 10 30 BGEERN CC(C)Oc1ccc([C@@H](C#N)N2CCCC2)cc1 ZINC000049786141 167299893 /nfs/dbraw/zinc/29/98/93/167299893.db2.gz BLVGNVPSGDOMCS-OAHLLOKOSA-N 0 0 244.338 3.134 10 30 BGEERN CC(C)Oc1ccc([C@H](C#N)N2CCCC2)cc1 ZINC000049786142 167300669 /nfs/dbraw/zinc/30/06/69/167300669.db2.gz BLVGNVPSGDOMCS-HNNXBMFYSA-N 0 0 244.338 3.134 10 30 BGEERN COc1ccc(C)cc1CC(C)(C)C#N ZINC000049804170 175073607 /nfs/dbraw/zinc/07/36/07/175073607.db2.gz SWBANGSKPMRXOS-UHFFFAOYSA-N 0 0 203.285 3.096 10 30 BGEERN COc1ccc(Cl)cc1CC(C)(C)C#N ZINC000049804172 175120274 /nfs/dbraw/zinc/12/02/74/175120274.db2.gz VAJDMUACJMRKME-UHFFFAOYSA-N 0 0 223.703 3.441 10 30 BGEERN N#Cc1ccc(F)c(-c2cccs2)c1 ZINC000049812546 181113160 /nfs/dbraw/zinc/11/31/60/181113160.db2.gz DTSFWQPCCHVJFB-UHFFFAOYSA-N 0 0 203.241 3.426 10 30 BGEERN Cc1ccc(-c2ccc(C#N)cn2)cc1C ZINC000049814265 178323503 /nfs/dbraw/zinc/32/35/03/178323503.db2.gz PHJJJVNVRMOSNJ-UHFFFAOYSA-N 0 0 208.264 3.237 10 30 BGEERN Cc1ccc(-c2ccc(C#N)cn2)c(C)c1 ZINC000049814267 178323336 /nfs/dbraw/zinc/32/33/36/178323336.db2.gz JPSHDHGIIDNADU-UHFFFAOYSA-N 0 0 208.264 3.237 10 30 BGEERN N#Cc1cncc(-c2ccccc2Cl)c1 ZINC000049815733 181164140 /nfs/dbraw/zinc/16/41/40/181164140.db2.gz PIKAQAXAADFFKN-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN N#Cc1cncc(-c2cccc(Cl)c2)c1 ZINC000049815734 181164130 /nfs/dbraw/zinc/16/41/30/181164130.db2.gz UETXUPWQVBULAO-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN N#Cc1cncc(-c2ccc(Cl)cc2)c1 ZINC000049815735 188125279 /nfs/dbraw/zinc/12/52/79/188125279.db2.gz HJZPGOMRPBTAAB-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN CCc1cccc(CC)c1NC[C@@H](C)C#N ZINC000049816146 187270577 /nfs/dbraw/zinc/27/05/77/187270577.db2.gz JTIPDOADOWAISN-NSHDSACASA-N 0 0 216.328 3.383 10 30 BGEERN CCc1cccc(CC)c1NC[C@H](C)C#N ZINC000049816147 187435237 /nfs/dbraw/zinc/43/52/37/187435237.db2.gz JTIPDOADOWAISN-LLVKDONJSA-N 0 0 216.328 3.383 10 30 BGEERN N#Cc1scc(-c2ccc(F)cc2)c1N ZINC000049816533 181178622 /nfs/dbraw/zinc/17/86/22/181178622.db2.gz ONBCZLYFXOYDHZ-UHFFFAOYSA-N 0 0 218.256 3.008 10 30 BGEERN N#Cc1ccc(-c2ccc(Cl)s2)nc1 ZINC000049818049 181095013 /nfs/dbraw/zinc/09/50/13/181095013.db2.gz HPHSNOAYJKBFPO-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN C[C@@H]1CCc2cc(C#N)c(Cl)nc2[C@@H]1C ZINC000049818050 176239370 /nfs/dbraw/zinc/23/93/70/176239370.db2.gz SWPWLPNDTUWKBA-HTQZYQBOSA-N 0 0 220.703 3.292 10 30 BGEERN C[C@H]1c2nc(Cl)c(C#N)cc2CC[C@@H]1C ZINC000049818051 177208999 /nfs/dbraw/zinc/20/89/99/177208999.db2.gz SWPWLPNDTUWKBA-JGVFFNPUSA-N 0 0 220.703 3.292 10 30 BGEERN C[C@H]1CCc2cc(C#N)c(Cl)nc2[C@H]1C ZINC000049818053 177209540 /nfs/dbraw/zinc/20/95/40/177209540.db2.gz SWPWLPNDTUWKBA-YUMQZZPRSA-N 0 0 220.703 3.292 10 30 BGEERN C[C@@H]1C[C@H](C)Cc2cc(C#N)c(Cl)nc21 ZINC000049818054 176450113 /nfs/dbraw/zinc/45/01/13/176450113.db2.gz YHCCMRPXUZGMHF-JGVFFNPUSA-N 0 0 220.703 3.292 10 30 BGEERN C[C@H]1Cc2cc(C#N)c(Cl)nc2[C@H](C)C1 ZINC000049818055 177388124 /nfs/dbraw/zinc/38/81/24/177388124.db2.gz YHCCMRPXUZGMHF-HTQZYQBOSA-N 0 0 220.703 3.292 10 30 BGEERN C[C@H]1Cc2cc(C#N)c(Cl)nc2[C@@H](C)C1 ZINC000049818057 177318980 /nfs/dbraw/zinc/31/89/80/177318980.db2.gz YHCCMRPXUZGMHF-SFYZADRCSA-N 0 0 220.703 3.292 10 30 BGEERN C[C@H]1Cc2nc(Cl)c(C#N)cc2[C@H](C)C1 ZINC000049818063 177391323 /nfs/dbraw/zinc/39/13/23/177391323.db2.gz KTTZGYOUSHLQST-HTQZYQBOSA-N 0 0 220.703 3.292 10 30 BGEERN C[C@H]1Cc2nc(Cl)c(C#N)cc2[C@@H](C)C1 ZINC000049818065 177318872 /nfs/dbraw/zinc/31/88/72/177318872.db2.gz KTTZGYOUSHLQST-SFYZADRCSA-N 0 0 220.703 3.292 10 30 BGEERN CC(C)CC(=O)n1cc(C#N)c2ccccc21 ZINC000049820424 387068634 /nfs/dbraw/zinc/06/86/34/387068634.db2.gz DJXMSPUSYYTFJM-UHFFFAOYSA-N 0 0 226.279 3.199 10 30 BGEERN CC(C)(C)C(=O)n1cc(C#N)c2ccccc21 ZINC000049820425 166537831 /nfs/dbraw/zinc/53/78/31/166537831.db2.gz CHGBXDDJJZXQSR-UHFFFAOYSA-N 0 0 226.279 3.199 10 30 BGEERN Cc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1 ZINC000049820459 178322957 /nfs/dbraw/zinc/32/29/57/178322957.db2.gz ISDYWFANGNRRCT-UHFFFAOYSA-N 0 0 226.304 3.217 10 30 BGEERN Cc1cccc([C@@H](C#N)C(=O)C2CCCC2)c1 ZINC000049820838 179176664 /nfs/dbraw/zinc/17/66/64/179176664.db2.gz IAZLDMWPEGGBCA-CQSZACIVSA-N 0 0 227.307 3.362 10 30 BGEERN Cc1cccc([C@H](C#N)C(=O)C2CCCC2)c1 ZINC000049820839 179191811 /nfs/dbraw/zinc/19/18/11/179191811.db2.gz IAZLDMWPEGGBCA-AWEZNQCLSA-N 0 0 227.307 3.362 10 30 BGEERN Cc1ccc([C@@H](C#N)C(=O)C2CCCC2)cc1 ZINC000049820840 178829948 /nfs/dbraw/zinc/82/99/48/178829948.db2.gz QNGLZADTOIXVIT-CQSZACIVSA-N 0 0 227.307 3.362 10 30 BGEERN CC(=O)[C@@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000049821072 187270685 /nfs/dbraw/zinc/27/06/85/187270685.db2.gz JDRJWFLOZMCQMW-MRVPVSSYSA-N 0 0 228.078 3.190 10 30 BGEERN CC(=O)[C@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000049821073 187270147 /nfs/dbraw/zinc/27/01/47/187270147.db2.gz JDRJWFLOZMCQMW-QMMMGPOBSA-N 0 0 228.078 3.190 10 30 BGEERN CN(CCC#N)c1cc(Cl)cc(Cl)c1 ZINC000049821304 172666289 /nfs/dbraw/zinc/66/62/89/172666289.db2.gz NBFPNOYRLARJNH-UHFFFAOYSA-N 0 0 229.110 3.343 10 30 BGEERN CN(CCC#N)c1cccc(Cl)c1Cl ZINC000049821305 172666379 /nfs/dbraw/zinc/66/63/79/172666379.db2.gz WNGXCWVLLYCINJ-UHFFFAOYSA-N 0 0 229.110 3.343 10 30 BGEERN N#CCCn1cc(-c2ccccc2Cl)cn1 ZINC000049822224 188125359 /nfs/dbraw/zinc/12/53/59/188125359.db2.gz QBMHDSNIJYRFCH-UHFFFAOYSA-N 0 0 231.686 3.117 10 30 BGEERN N#CCCn1cc(-c2cccc(Cl)c2)cn1 ZINC000049822225 181039006 /nfs/dbraw/zinc/03/90/06/181039006.db2.gz HXRNZYCMPYYKHU-UHFFFAOYSA-N 0 0 231.686 3.117 10 30 BGEERN CC(C)[C@H]1CCc2nc(Cl)c(C#N)cc2C1 ZINC000049827069 187635004 /nfs/dbraw/zinc/63/50/04/187635004.db2.gz BNEHSCJOHITLGW-VIFPVBQESA-N 0 0 234.730 3.368 10 30 BGEERN CCCNc1nc(-c2ccccc2)ccc1C#N ZINC000049828827 169295433 /nfs/dbraw/zinc/29/54/33/169295433.db2.gz DXDQHRDFXVTZPI-UHFFFAOYSA-N 0 0 237.306 3.442 10 30 BGEERN CCc1ccc(-c2ccc(C#N)c(=S)[nH]2)cc1 ZINC000049830224 171777729 /nfs/dbraw/zinc/77/77/29/171777729.db2.gz HQZNVKZRQGXZKH-UHFFFAOYSA-N 0 0 240.331 3.471 10 30 BGEERN CNc1nc(-c2ccc(Cl)cc2)ccc1C#N ZINC000049831563 173485030 /nfs/dbraw/zinc/48/50/30/173485030.db2.gz KEHSIQLVVIRCLT-UHFFFAOYSA-N 0 0 243.697 3.315 10 30 BGEERN C=CCNCC(=O)c1cc(C(C)(C)C)ccc1C ZINC000049833848 166398358 /nfs/dbraw/zinc/39/83/58/166398358.db2.gz TUTNPEAZKCBKCC-UHFFFAOYSA-N 0 0 245.366 3.251 10 30 BGEERN Cc1ccccc1[C@@H](C#N)NC(=O)OC(C)(C)C ZINC000049834400 179315857 /nfs/dbraw/zinc/31/58/57/179315857.db2.gz SMYOIWBJMSUELG-GFCCVEGCSA-N 0 0 246.310 3.084 10 30 BGEERN Cc1ccccc1[C@H](C#N)NC(=O)OC(C)(C)C ZINC000049834402 179332697 /nfs/dbraw/zinc/33/26/97/179332697.db2.gz SMYOIWBJMSUELG-LBPRGKRZSA-N 0 0 246.310 3.084 10 30 BGEERN Cc1cccc([C@@H](C#N)NC(=O)OC(C)(C)C)c1 ZINC000049834404 179176897 /nfs/dbraw/zinc/17/68/97/179176897.db2.gz KIWVVWZBNGZQOH-GFCCVEGCSA-N 0 0 246.310 3.084 10 30 BGEERN Cc1cccc([C@H](C#N)NC(=O)OC(C)(C)C)c1 ZINC000049834407 179192316 /nfs/dbraw/zinc/19/23/16/179192316.db2.gz KIWVVWZBNGZQOH-LBPRGKRZSA-N 0 0 246.310 3.084 10 30 BGEERN C=CC[NH2+]C[C@@H](O)c1cc(C(C)(C)C)ccc1C ZINC000049835797 188218987 /nfs/dbraw/zinc/21/89/87/188218987.db2.gz GBFFUIPKAKXEKL-OAHLLOKOSA-N 0 0 247.382 3.102 10 30 BGEERN N#Cc1ccc(-c2cc(F)ccc2F)[nH]c1=S ZINC000049836081 181095489 /nfs/dbraw/zinc/09/54/89/181095489.db2.gz MQOWCQKAHOTPOL-UHFFFAOYSA-N 0 0 248.257 3.187 10 30 BGEERN N#Cc1ccc(-c2ccc(F)c(F)c2)[nH]c1=S ZINC000049836082 181094720 /nfs/dbraw/zinc/09/47/20/181094720.db2.gz OFWGQWRHZRBYGK-UHFFFAOYSA-N 0 0 248.257 3.187 10 30 BGEERN C=CCN(CC=C)c1cccc(Cl)c1C#N ZINC000049933759 166337631 /nfs/dbraw/zinc/33/76/31/166337631.db2.gz FCWOHAVGIDIXET-UHFFFAOYSA-N 0 0 232.714 3.390 10 30 BGEERN N#Cc1c(Cl)cccc1Oc1cccnc1 ZINC000049933867 181073783 /nfs/dbraw/zinc/07/37/83/181073783.db2.gz HJFHXCLQMSSXGV-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN O=CCOc1cc(Cl)c(Cl)cc1Cl ZINC000050160778 344649973 /nfs/dbraw/zinc/64/99/73/344649973.db2.gz MFMZOLXGJYUKQG-UHFFFAOYSA-N 0 0 239.485 3.225 10 30 BGEERN O=CCOc1ccc(Cl)c2ccccc12 ZINC000050161473 344650100 /nfs/dbraw/zinc/65/01/00/344650100.db2.gz SAPCGADYSGPBGZ-UHFFFAOYSA-N 0 0 220.655 3.071 10 30 BGEERN N#Cc1ccc(-c2ccc(C=O)cc2)s1 ZINC000050266940 643670848 /nfs/dbraw/zinc/67/08/48/643670848.db2.gz FNPWZQPVOUABOG-UHFFFAOYSA-N 0 0 213.261 3.099 10 30 BGEERN N#Cc1ccc(-c2cccc(C=O)c2)s1 ZINC000050266944 344666338 /nfs/dbraw/zinc/66/63/38/344666338.db2.gz IYYWBYVVOLBSNX-UHFFFAOYSA-N 0 0 213.261 3.099 10 30 BGEERN N#Cc1ccc(-c2ccccc2C=O)s1 ZINC000050266946 643671620 /nfs/dbraw/zinc/67/16/20/643671620.db2.gz INJOKHNDSRMNSP-UHFFFAOYSA-N 0 0 213.261 3.099 10 30 BGEERN N#CCOc1cccc(NCC2CCCC2)c1 ZINC000050271745 181044048 /nfs/dbraw/zinc/04/40/48/181044048.db2.gz YVAOLLXNMLULFO-UHFFFAOYSA-N 0 0 230.311 3.191 10 30 BGEERN COc1ccc(N[C@@H](C#N)C2CCCC2)cc1 ZINC000050272478 175152900 /nfs/dbraw/zinc/15/29/00/175152900.db2.gz FWMCFWNXMCUEBX-AWEZNQCLSA-N 0 0 230.311 3.189 10 30 BGEERN COc1ccc(N[C@H](C#N)C2CCCC2)cc1 ZINC000050272479 175154659 /nfs/dbraw/zinc/15/46/59/175154659.db2.gz FWMCFWNXMCUEBX-CQSZACIVSA-N 0 0 230.311 3.189 10 30 BGEERN O=C(C1=CCCC1)c1ccc(F)cc1F ZINC000050325100 344673139 /nfs/dbraw/zinc/67/31/39/344673139.db2.gz NHTXJMMCKKSXPT-UHFFFAOYSA-N 0 0 208.207 3.258 10 30 BGEERN Cc1ccc(C(=O)C2=CCCC2)cc1F ZINC000050325123 344672921 /nfs/dbraw/zinc/67/29/21/344672921.db2.gz CLEOLFNQDXOHBW-UHFFFAOYSA-N 0 0 204.244 3.427 10 30 BGEERN O=C(C1=CCCC1)c1cc(F)cc(F)c1 ZINC000050325151 344673283 /nfs/dbraw/zinc/67/32/83/344673283.db2.gz DCDKRANCDPRBPE-UHFFFAOYSA-N 0 0 208.207 3.258 10 30 BGEERN O=C(Cc1cccc(F)c1)C1=CCCC1 ZINC000050325170 344672993 /nfs/dbraw/zinc/67/29/93/344672993.db2.gz KIPKFULXEXYEQX-UHFFFAOYSA-N 0 0 204.244 3.048 10 30 BGEERN O=C(C1=CCCC1)c1ccc(F)c(F)c1 ZINC000050325174 344673285 /nfs/dbraw/zinc/67/32/85/344673285.db2.gz KHNRGKOTTBHMPJ-UHFFFAOYSA-N 0 0 208.207 3.258 10 30 BGEERN O=C(Cc1ccccc1F)C1=CCCC1 ZINC000050325217 344673224 /nfs/dbraw/zinc/67/32/24/344673224.db2.gz XKRHETRFTUIRCV-UHFFFAOYSA-N 0 0 204.244 3.048 10 30 BGEERN O=C(Cc1ccc(F)cc1)C1=CCCC1 ZINC000050325218 344673191 /nfs/dbraw/zinc/67/31/91/344673191.db2.gz SUYBQPFNOXVWOO-UHFFFAOYSA-N 0 0 204.244 3.048 10 30 BGEERN O=C(c1ccc(Br)o1)C1=CCCC1 ZINC000050325245 344673222 /nfs/dbraw/zinc/67/32/22/344673222.db2.gz YEGAHRVJKRCPDZ-UHFFFAOYSA-N 0 0 241.084 3.335 10 30 BGEERN N#Cc1ccc(-c2ccsc2)nc1Cl ZINC000050340984 344675307 /nfs/dbraw/zinc/67/53/07/344675307.db2.gz PWKFJYWHQIFVHZ-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN CCC[C@@H](C)Nc1cc(C#N)ccc1C ZINC000050428925 169371332 /nfs/dbraw/zinc/37/13/32/169371332.db2.gz MVBPUYLSANHBLD-LLVKDONJSA-N 0 0 202.301 3.467 10 30 BGEERN CCC[C@H](C)Nc1cc(C#N)ccc1C ZINC000050428927 387112655 /nfs/dbraw/zinc/11/26/55/387112655.db2.gz MVBPUYLSANHBLD-NSHDSACASA-N 0 0 202.301 3.467 10 30 BGEERN Cc1ccc(C#N)cc1NC1CCCC1 ZINC000050429052 178366999 /nfs/dbraw/zinc/36/69/99/178366999.db2.gz RGLGIKKLPOUHFQ-UHFFFAOYSA-N 0 0 200.285 3.221 10 30 BGEERN Cc1ccc(C#N)cc1NCc1ccccc1O ZINC000050429174 178367548 /nfs/dbraw/zinc/36/75/48/178367548.db2.gz ODKVCJGUBAUNSE-UHFFFAOYSA-N 0 0 238.290 3.184 10 30 BGEERN Cc1ccc(C#N)cc1N[C@@H](C)c1ccncc1 ZINC000050429344 178367275 /nfs/dbraw/zinc/36/72/75/178367275.db2.gz ZBFZLNWHVPSITC-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccc(C#N)cc1N[C@H](C)c1ccncc1 ZINC000050429346 178367845 /nfs/dbraw/zinc/36/78/45/178367845.db2.gz ZBFZLNWHVPSITC-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN CCC(CC)Nc1cc(C#N)ccc1C ZINC000050429410 168394514 /nfs/dbraw/zinc/39/45/14/168394514.db2.gz MJZRTDQJRMHLQH-UHFFFAOYSA-N 0 0 202.301 3.467 10 30 BGEERN Cc1ccc(C#N)cc1Nc1ccc(N)cc1C#N ZINC000050429584 178367347 /nfs/dbraw/zinc/36/73/47/178367347.db2.gz OQSBOVYJIIYHBA-UHFFFAOYSA-N 0 0 248.289 3.064 10 30 BGEERN Cc1ccc(C#N)cc1NC1CCSCC1 ZINC000050429814 178367277 /nfs/dbraw/zinc/36/72/77/178367277.db2.gz HKTYYFNMJWQZID-UHFFFAOYSA-N 0 0 232.352 3.174 10 30 BGEERN Cc1ccc(C#N)cc1N[C@@H]1C[C@H]2CC[C@@H]1C2 ZINC000050430041 178367634 /nfs/dbraw/zinc/36/76/34/178367634.db2.gz OXNJWUPTEWMAMK-NJZAAPMLSA-N 0 0 226.323 3.467 10 30 BGEERN Cc1ccc(C#N)cc1N[C@H]1C[C@H]2CC[C@@H]1C2 ZINC000050430042 178368002 /nfs/dbraw/zinc/36/80/02/178368002.db2.gz OXNJWUPTEWMAMK-LNSITVRQSA-N 0 0 226.323 3.467 10 30 BGEERN Cc1ccc(C#N)cc1NCC(C)(C)C ZINC000050430046 178367423 /nfs/dbraw/zinc/36/74/23/178367423.db2.gz QCNSRPKPTURMAE-UHFFFAOYSA-N 0 0 202.301 3.325 10 30 BGEERN C=C(Cl)CNc1cc(C#N)ccc1C ZINC000050430281 344689058 /nfs/dbraw/zinc/68/90/58/344689058.db2.gz QKIFUWKGXVOCLB-UHFFFAOYSA-N 0 0 206.676 3.031 10 30 BGEERN Cc1ccc(C#N)cc1Nc1cncc(Cl)n1 ZINC000050436321 178367930 /nfs/dbraw/zinc/36/79/30/178367930.db2.gz RNDHKOLOYXOINE-UHFFFAOYSA-N 0 0 244.685 3.054 10 30 BGEERN C#CCNc1ccccc1SC(F)F ZINC000050521766 344705657 /nfs/dbraw/zinc/70/56/57/344705657.db2.gz OEUPFEDQYSRVJA-UHFFFAOYSA-N 0 0 213.252 3.046 10 30 BGEERN C=CCNc1ccc(F)cc1Br ZINC000050521803 344706358 /nfs/dbraw/zinc/70/63/58/344706358.db2.gz MGTQTWANSRJRFJ-UHFFFAOYSA-N 0 0 230.080 3.186 10 30 BGEERN C=CCNc1cc(Br)ccc1F ZINC000050521867 344706452 /nfs/dbraw/zinc/70/64/52/344706452.db2.gz LLXUPWSRCRKSSI-UHFFFAOYSA-N 0 0 230.080 3.186 10 30 BGEERN Cc1cc(C=O)ccc1Oc1ccc(C#N)cc1 ZINC000050545170 357675819 /nfs/dbraw/zinc/67/58/19/357675819.db2.gz CAQVNTZXVANDMK-UHFFFAOYSA-N 0 0 237.258 3.472 10 30 BGEERN Cc1cc([C@@H](C#N)N2CCCCC2)ccc1F ZINC000050559525 178219662 /nfs/dbraw/zinc/21/96/62/178219662.db2.gz OROWIPASNQEWFW-CQSZACIVSA-N 0 0 232.302 3.185 10 30 BGEERN Cc1cc([C@H](C#N)N2CCCCC2)ccc1F ZINC000050559527 178243871 /nfs/dbraw/zinc/24/38/71/178243871.db2.gz OROWIPASNQEWFW-AWEZNQCLSA-N 0 0 232.302 3.185 10 30 BGEERN C[C@@H]1CCCN(c2ccc(C#N)cc2)[C@@H]1C ZINC000050566187 132359155 /nfs/dbraw/zinc/35/91/55/132359155.db2.gz SAHQHZNBBZTFIE-VXGBXAGGSA-N 0 0 214.312 3.183 10 30 BGEERN C[C@@H]1[C@@H](C)CCCN1c1ccc(C#N)cc1 ZINC000050566188 132359083 /nfs/dbraw/zinc/35/90/83/132359083.db2.gz SAHQHZNBBZTFIE-NWDGAFQWSA-N 0 0 214.312 3.183 10 30 BGEERN Cc1cc(Oc2ccccc2C#N)ccc1C=O ZINC000050575503 178216267 /nfs/dbraw/zinc/21/62/67/178216267.db2.gz NFBKDSWTSBWVMB-UHFFFAOYSA-N 0 0 237.258 3.472 10 30 BGEERN Cc1cc(F)ccc1[C@@H](C#N)NC1CCCC1 ZINC000050579733 178092025 /nfs/dbraw/zinc/09/20/25/178092025.db2.gz XBMLPJFZSGHLDB-CQSZACIVSA-N 0 0 232.302 3.231 10 30 BGEERN Cc1cc(F)ccc1[C@H](C#N)NC1CCCC1 ZINC000050579736 178092587 /nfs/dbraw/zinc/09/25/87/178092587.db2.gz XBMLPJFZSGHLDB-AWEZNQCLSA-N 0 0 232.302 3.231 10 30 BGEERN Cc1cc(Oc2cccc(C#N)c2)ccc1CO ZINC000050583805 178214544 /nfs/dbraw/zinc/21/45/44/178214544.db2.gz GVKOGLUURPZOGK-UHFFFAOYSA-N 0 0 239.274 3.151 10 30 BGEERN Cc1nn(Cc2ccc(C#N)cc2)c(C)c1Cl ZINC000050586608 180391474 /nfs/dbraw/zinc/39/14/74/180391474.db2.gz XJTZGTKUNNHDCI-UHFFFAOYSA-N 0 0 245.713 3.073 10 30 BGEERN CC[C@@H](CC#N)n1nc(C)c(Cl)c1C ZINC000050586626 343617257 /nfs/dbraw/zinc/61/72/57/343617257.db2.gz CYHXTQNRKHBISC-VIFPVBQESA-N 0 0 211.696 3.018 10 30 BGEERN CC[C@H](CC#N)n1nc(C)c(Cl)c1C ZINC000050586628 344715916 /nfs/dbraw/zinc/71/59/16/344715916.db2.gz CYHXTQNRKHBISC-SECBINFHSA-N 0 0 211.696 3.018 10 30 BGEERN CNc1c(C#N)cnc2c(C)ccc(Cl)c21 ZINC000050842288 173470685 /nfs/dbraw/zinc/47/06/85/173470685.db2.gz JJIPVCOIBKHOEM-UHFFFAOYSA-N 0 0 231.686 3.110 10 30 BGEERN CCCNc1c(C#N)cnc2c(CC)cccc21 ZINC000050842307 169293566 /nfs/dbraw/zinc/29/35/66/169293566.db2.gz QVJSEGSDZBVYHR-UHFFFAOYSA-N 0 0 239.322 3.491 10 30 BGEERN CCCNc1c(C#N)cnc2c(F)cccc21 ZINC000050842424 169294076 /nfs/dbraw/zinc/29/40/76/169294076.db2.gz GHHBKIOOGMYENU-UHFFFAOYSA-N 0 0 229.258 3.067 10 30 BGEERN CNc1c(C#N)cnc2ccc(C(C)C)cc21 ZINC000050842439 173470713 /nfs/dbraw/zinc/47/07/13/173470713.db2.gz NJFPXVDFPDLIHM-UHFFFAOYSA-N 0 0 225.295 3.272 10 30 BGEERN CCCNc1c(C#N)cnc2cc(F)c(F)cc21 ZINC000050842534 169293841 /nfs/dbraw/zinc/29/38/41/169293841.db2.gz UDZRHXLEZMBPHI-UHFFFAOYSA-N 0 0 247.248 3.207 10 30 BGEERN CCNc1c(C#N)cnc2cc(C)cc(C)c21 ZINC000050842571 170170652 /nfs/dbraw/zinc/17/06/52/170170652.db2.gz NZGLRTJFHLHXOT-UHFFFAOYSA-N 0 0 225.295 3.155 10 30 BGEERN CCCNc1c(C#N)cnc2c(C)ccc(F)c21 ZINC000050842595 169293968 /nfs/dbraw/zinc/29/39/68/169293968.db2.gz GBGODDNAOOCYBH-UHFFFAOYSA-N 0 0 243.285 3.376 10 30 BGEERN CCNc1c(C#N)cnc2c(C)c(C)ccc21 ZINC000050842667 170170712 /nfs/dbraw/zinc/17/07/12/170170712.db2.gz XNDKSWDLVKRDKP-UHFFFAOYSA-N 0 0 225.295 3.155 10 30 BGEERN CCCNc1c(C#N)cnc2ccc(F)cc21 ZINC000050842677 169293591 /nfs/dbraw/zinc/29/35/91/169293591.db2.gz ALQHEALUXWEQOX-UHFFFAOYSA-N 0 0 229.258 3.067 10 30 BGEERN CCNc1c(C#N)cnc2c(Cl)cccc21 ZINC000050842694 170170628 /nfs/dbraw/zinc/17/06/28/170170628.db2.gz HWBWPFUCYNVXBT-UHFFFAOYSA-N 0 0 231.686 3.192 10 30 BGEERN CNc1c(C#N)cnc2ccc(C(C)(C)C)cc21 ZINC000050842721 173470609 /nfs/dbraw/zinc/47/06/09/173470609.db2.gz PRXZARVTFWTVRB-UHFFFAOYSA-N 0 0 239.322 3.446 10 30 BGEERN CCCNc1c(C#N)cnc2c(F)cc(F)cc21 ZINC000050842763 169294003 /nfs/dbraw/zinc/29/40/03/169294003.db2.gz XXGPCGWIBGJQMF-UHFFFAOYSA-N 0 0 247.248 3.207 10 30 BGEERN CCCc1cccc2c1ncc(C#N)c2NC ZINC000050843019 169577166 /nfs/dbraw/zinc/57/71/66/169577166.db2.gz KQYHCKJXIUZSSY-UHFFFAOYSA-N 0 0 225.295 3.101 10 30 BGEERN CCC(C)(C)[C@@H]1CCc2nc(N)c(C#N)cc2C1 ZINC000050871224 168304810 /nfs/dbraw/zinc/30/48/10/168304810.db2.gz FWMLUTARAZEDDG-GFCCVEGCSA-N 0 0 243.354 3.077 10 30 BGEERN CCC(C)(C)[C@H]1CCc2nc(N)c(C#N)cc2C1 ZINC000050871226 168305230 /nfs/dbraw/zinc/30/52/30/168305230.db2.gz FWMLUTARAZEDDG-LBPRGKRZSA-N 0 0 243.354 3.077 10 30 BGEERN CCNc1nc(-c2ccsc2)ccc1C#N ZINC000050871529 170175551 /nfs/dbraw/zinc/17/55/51/170175551.db2.gz KCJWVQYEMGOSJR-UHFFFAOYSA-N 0 0 229.308 3.114 10 30 BGEERN CCNc1nc(C2CCCCC2)ccc1C#N ZINC000050871531 170176312 /nfs/dbraw/zinc/17/63/12/170176312.db2.gz YGLJZBOZIKYEJS-UHFFFAOYSA-N 0 0 229.327 3.433 10 30 BGEERN CCNc1nc2c(cc1C#N)CCCCCC2 ZINC000050871588 170177057 /nfs/dbraw/zinc/17/70/57/170177057.db2.gz FDHLRPREKKGXRT-UHFFFAOYSA-N 0 0 229.327 3.044 10 30 BGEERN CCNc1nc(-c2ccc(C)cc2)ccc1C#N ZINC000050871603 170175484 /nfs/dbraw/zinc/17/54/84/170175484.db2.gz MKDYXPUATARTKN-UHFFFAOYSA-N 0 0 237.306 3.361 10 30 BGEERN CCCNc1nc(CCC)c(CC)cc1C#N ZINC000050871680 169296179 /nfs/dbraw/zinc/29/61/79/169296179.db2.gz LSEGLKALPUBDLS-UHFFFAOYSA-N 0 0 231.343 3.290 10 30 BGEERN N#Cc1ccccc1N1Cc2ccccc2C1 ZINC000050912530 181147914 /nfs/dbraw/zinc/14/79/14/181147914.db2.gz XRAVGRBIQYNHMM-UHFFFAOYSA-N 0 0 220.275 3.078 10 30 BGEERN O=C(C1=CCCCCC1)[C@@H]1CCCCO1 ZINC000050960463 345765170 /nfs/dbraw/zinc/76/51/70/345765170.db2.gz HEWRFVJLOZQONH-LBPRGKRZSA-N 0 0 208.301 3.015 10 30 BGEERN O=C(C1=CCCCCC1)[C@H]1CCCCO1 ZINC000050960464 345764824 /nfs/dbraw/zinc/76/48/24/345764824.db2.gz HEWRFVJLOZQONH-GFCCVEGCSA-N 0 0 208.301 3.015 10 30 BGEERN C#CCC(=O)Cc1ccc(Cl)cc1Cl ZINC000051074329 353173477 /nfs/dbraw/zinc/17/34/77/353173477.db2.gz LFRGURRTBJQWJI-UHFFFAOYSA-N 0 0 227.090 3.128 10 30 BGEERN C#CCC(=O)Cc1ccc(Cl)c(Cl)c1 ZINC000051074370 346826302 /nfs/dbraw/zinc/82/63/02/346826302.db2.gz AVHUIVFQKBFHAU-UHFFFAOYSA-N 0 0 227.090 3.128 10 30 BGEERN CC[C@@H](C#N)C(=O)c1ccc(Cl)s1 ZINC000051172156 346976938 /nfs/dbraw/zinc/97/69/38/346976938.db2.gz CRDIXIQTQKNTDW-LURJTMIESA-N 0 0 213.689 3.134 10 30 BGEERN CC[C@H](C#N)C(=O)c1ccc(Cl)s1 ZINC000051172158 346976870 /nfs/dbraw/zinc/97/68/70/346976870.db2.gz CRDIXIQTQKNTDW-ZCFIWIBFSA-N 0 0 213.689 3.134 10 30 BGEERN CC[C@@](C)(C=O)CN1c2ccccc2C[C@@H]1C ZINC000051175861 171163415 /nfs/dbraw/zinc/16/34/15/171163415.db2.gz LCKKFNILANKOSM-SWLSCSKDSA-N 0 0 231.339 3.053 10 30 BGEERN CC[C@](C)(C=O)CN1CCCc2ccccc21 ZINC000051175982 132359821 /nfs/dbraw/zinc/35/98/21/132359821.db2.gz QXXJFSNLQGKNLU-HNNXBMFYSA-N 0 0 231.339 3.054 10 30 BGEERN CC[C@@](C)(C=O)CN1CCCc2ccccc21 ZINC000051175983 535974179 /nfs/dbraw/zinc/97/41/79/535974179.db2.gz QXXJFSNLQGKNLU-OAHLLOKOSA-N 0 0 231.339 3.054 10 30 BGEERN CCN(C[C@](C)(C=O)CC)c1ccc(F)cc1 ZINC000051178114 169899394 /nfs/dbraw/zinc/89/93/94/169899394.db2.gz GGGXOAUHGCUCDK-CQSZACIVSA-N 0 0 237.318 3.267 10 30 BGEERN Cc1cccc(N(C)CC2(C=O)CCCC2)c1 ZINC000051178382 179116495 /nfs/dbraw/zinc/11/64/95/179116495.db2.gz YUICNVKZOMSNPI-UHFFFAOYSA-N 0 0 231.339 3.191 10 30 BGEERN CCC(C=O)(CC)CN(C)c1ccc(F)cc1 ZINC000051178452 168310958 /nfs/dbraw/zinc/31/09/58/168310958.db2.gz XKWVKDIRWKWREC-UHFFFAOYSA-N 0 0 237.318 3.267 10 30 BGEERN CCc1ccc(N(C)CC2(C=O)CCCC2)cc1 ZINC000051178734 171815470 /nfs/dbraw/zinc/81/54/70/171815470.db2.gz XRSDTNURINMYCM-UHFFFAOYSA-N 0 0 245.366 3.445 10 30 BGEERN CCC(C=O)(CC)CN(C)c1cccc(F)c1 ZINC000051178881 168311188 /nfs/dbraw/zinc/31/11/88/168311188.db2.gz NHJYZXZDAHNYHX-UHFFFAOYSA-N 0 0 237.318 3.267 10 30 BGEERN CCC[C@@H](C)COc1cccc(C#N)c1 ZINC000051320493 169361270 /nfs/dbraw/zinc/36/12/70/169361270.db2.gz JERORMGEZCKDIC-LLVKDONJSA-N 0 0 203.285 3.373 10 30 BGEERN Cc1ccc(NCc2ccc(C#N)cc2)c(N)c1 ZINC000051332786 178761859 /nfs/dbraw/zinc/76/18/59/178761859.db2.gz GNBDSDDYVQOWLD-UHFFFAOYSA-N 0 0 237.306 3.061 10 30 BGEERN Cc1ccc(C#N)c(NCc2ccco2)c1 ZINC000051578619 178364197 /nfs/dbraw/zinc/36/41/97/178364197.db2.gz KHPDCKSYGFHUFJ-UHFFFAOYSA-N 0 0 212.252 3.072 10 30 BGEERN Cc1ccc(C#N)c(NCc2ccccc2)c1 ZINC000051578685 178364895 /nfs/dbraw/zinc/36/48/95/178364895.db2.gz NRYYCRVZDLNBPR-UHFFFAOYSA-N 0 0 222.291 3.479 10 30 BGEERN Cc1ccc(C#N)c(N[C@@H](C)c2ccncc2)c1 ZINC000051578987 178365653 /nfs/dbraw/zinc/36/56/53/178365653.db2.gz NJDDQPBTAAGFMI-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccc(C#N)c(N[C@H](C)c2ccncc2)c1 ZINC000051578988 178365748 /nfs/dbraw/zinc/36/57/48/178365748.db2.gz NJDDQPBTAAGFMI-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccc(C#N)c(NCC(C)(C)C)c1 ZINC000051579476 178363096 /nfs/dbraw/zinc/36/30/96/178363096.db2.gz VFNBWHNBERWHML-UHFFFAOYSA-N 0 0 202.301 3.325 10 30 BGEERN Cc1ccc(C#N)c(Oc2ccc(N)cc2)c1 ZINC000051580622 178366552 /nfs/dbraw/zinc/36/65/52/178366552.db2.gz DXWDJPDMFROWLT-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN Cc1ccc(C#N)c(Oc2cccc(N)c2)c1 ZINC000051580629 178366617 /nfs/dbraw/zinc/36/66/17/178366617.db2.gz QMFOJPVCUALHES-UHFFFAOYSA-N 0 0 224.263 3.241 10 30 BGEERN Cc1ccc(C#N)c(Oc2cc(F)ccc2N)c1 ZINC000051580654 178366577 /nfs/dbraw/zinc/36/65/77/178366577.db2.gz ZMSXKNHBGCCRBU-UHFFFAOYSA-N 0 0 242.253 3.380 10 30 BGEERN Cc1ccc(C#N)c(OCc2ccc(N)cc2)c1 ZINC000051580672 178365868 /nfs/dbraw/zinc/36/58/68/178365868.db2.gz VPVYCLYIAIPGLX-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN Cc1ccc(C#N)c(Oc2ccc(C#N)cc2N)c1 ZINC000051580759 178366529 /nfs/dbraw/zinc/36/65/29/178366529.db2.gz RBZKUHVVKIWTOG-UHFFFAOYSA-N 0 0 249.273 3.113 10 30 BGEERN Cc1ccc(C#N)c(N2CCC(C)CC2)c1 ZINC000051596947 132361553 /nfs/dbraw/zinc/36/15/53/132361553.db2.gz WHIGZKHYQGPSQV-UHFFFAOYSA-N 0 0 214.312 3.103 10 30 BGEERN Cc1ccc(C#N)c(N2CCC[C@H](C)C2)c1 ZINC000051597014 132361522 /nfs/dbraw/zinc/36/15/22/132361522.db2.gz GEYQQMLFHAPDSS-LBPRGKRZSA-N 0 0 214.312 3.103 10 30 BGEERN Cc1ccc(C#N)c(N2CCC[C@@H](C)C2)c1 ZINC000051597016 132361494 /nfs/dbraw/zinc/36/14/94/132361494.db2.gz GEYQQMLFHAPDSS-GFCCVEGCSA-N 0 0 214.312 3.103 10 30 BGEERN CCCN(CCC)c1cc(C)ccc1C#N ZINC000051597046 169152923 /nfs/dbraw/zinc/15/29/23/169152923.db2.gz PTTNKBURGRWQLI-UHFFFAOYSA-N 0 0 216.328 3.493 10 30 BGEERN Cc1ccc(C#N)c(N2CCc3ccccc3C2)c1 ZINC000051597260 132361622 /nfs/dbraw/zinc/36/16/22/132361622.db2.gz HNIZCFMUTNACDQ-UHFFFAOYSA-N 0 0 248.329 3.429 10 30 BGEERN CC[C@H](C)N(C)c1cc(C)ccc1C#N ZINC000051597609 171309677 /nfs/dbraw/zinc/30/96/77/171309677.db2.gz BEFIDLMVVUNHNB-NSHDSACASA-N 0 0 202.301 3.101 10 30 BGEERN CC[C@H](C)N(CC)c1cc(C)ccc1C#N ZINC000051597616 171311783 /nfs/dbraw/zinc/31/17/83/171311783.db2.gz JBLFVCGUULIZNE-LBPRGKRZSA-N 0 0 216.328 3.492 10 30 BGEERN CCC(CC)N(C)c1cc(C)ccc1C#N ZINC000051597744 168369339 /nfs/dbraw/zinc/36/93/39/168369339.db2.gz HIOIWUXYLIQEGA-UHFFFAOYSA-N 0 0 216.328 3.492 10 30 BGEERN Cc1occc1CN(C)c1cc(C)ccc1C#N ZINC000051597940 178363161 /nfs/dbraw/zinc/36/31/61/178363161.db2.gz DXYBKFSJTWCNPB-UHFFFAOYSA-N 0 0 240.306 3.405 10 30 BGEERN Cc1ccc(C#N)c(N2Cc3ccccc3C2)c1 ZINC000051598271 178363465 /nfs/dbraw/zinc/36/34/65/178363465.db2.gz IFVKIYQVBASTIM-UHFFFAOYSA-N 0 0 234.302 3.387 10 30 BGEERN Cc1ccc(C#N)c(-n2ncc3ccccc32)c1 ZINC000051598301 187271064 /nfs/dbraw/zinc/27/10/64/187271064.db2.gz VVUBECCQIDISBE-UHFFFAOYSA-N 0 0 233.274 3.206 10 30 BGEERN CCC(C)(C)Oc1cc(C)ccc1C#N ZINC000051598418 168303783 /nfs/dbraw/zinc/30/37/83/168303783.db2.gz YVNNJSKUABRPJR-UHFFFAOYSA-N 0 0 203.285 3.434 10 30 BGEERN Cc1ccc(C#N)c(Oc2cccnc2)c1 ZINC000051598441 178366606 /nfs/dbraw/zinc/36/66/06/178366606.db2.gz GWMHDSDKUDQXLP-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN Cc1ccc(C#N)c(Oc2ccc(C)nc2)c1 ZINC000051598523 178366779 /nfs/dbraw/zinc/36/67/79/178366779.db2.gz UGTXJVSGDVRBDS-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN Cc1ccc(C#N)c(Sc2ccccn2)c1 ZINC000051598556 178366767 /nfs/dbraw/zinc/36/67/67/178366767.db2.gz AJFVVTBLHXABTH-UHFFFAOYSA-N 0 0 226.304 3.413 10 30 BGEERN Cc1ccc(C#N)c(Sc2nccs2)c1 ZINC000051598619 178366642 /nfs/dbraw/zinc/36/66/42/178366642.db2.gz JYEJLOPUGGEIOP-UHFFFAOYSA-N 0 0 232.333 3.474 10 30 BGEERN Cc1ccc(C#N)c(Sc2ncc(C)cn2)c1 ZINC000051598628 188299711 /nfs/dbraw/zinc/29/97/11/188299711.db2.gz YKBAXWNSYHWMHQ-UHFFFAOYSA-N 0 0 241.319 3.116 10 30 BGEERN Cc1cc(N)ccc1Nc1ccc(CC#N)cc1 ZINC000051601324 178107303 /nfs/dbraw/zinc/10/73/03/178107303.db2.gz PVROUWCLLNFUKE-UHFFFAOYSA-N 0 0 237.306 3.387 10 30 BGEERN Cc1cc(Nc2ccc(CC#N)cc2)ccc1N ZINC000051601353 178192410 /nfs/dbraw/zinc/19/24/10/178192410.db2.gz HDBIFVGVVUFDFT-UHFFFAOYSA-N 0 0 237.306 3.387 10 30 BGEERN N#CCc1ccc(Nc2cccc(F)c2N)cc1 ZINC000051601418 187271292 /nfs/dbraw/zinc/27/12/92/187271292.db2.gz OPWJFIONDFABNC-UHFFFAOYSA-N 0 0 241.269 3.218 10 30 BGEERN N#Cc1ccnc(N[C@H]2CCCc3ccccc32)c1 ZINC000051632565 181157586 /nfs/dbraw/zinc/15/75/86/181157586.db2.gz NUAIBAFEPBIDSH-HNNXBMFYSA-N 0 0 249.317 3.443 10 30 BGEERN N#Cc1cc(NCc2ccccc2O)ccc1F ZINC000051635237 181091811 /nfs/dbraw/zinc/09/18/11/181091811.db2.gz WYCBYNYIUDNBKX-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN C[C@@H](Nc1ccc(F)c(C#N)c1)c1ccccn1 ZINC000051635251 175930952 /nfs/dbraw/zinc/93/09/52/175930952.db2.gz CSFYVVMBWLBMID-SNVBAGLBSA-N 0 0 241.269 3.265 10 30 BGEERN N#Cc1cc(NCc2cccc(O)c2)ccc1F ZINC000051635545 181091701 /nfs/dbraw/zinc/09/17/01/181091701.db2.gz JZJAXEZRUXFHSZ-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1cc(NC2CCSCC2)ccc1F ZINC000051635841 181090995 /nfs/dbraw/zinc/09/09/95/181090995.db2.gz RIHRSNUGAXPKSV-UHFFFAOYSA-N 0 0 236.315 3.005 10 30 BGEERN N#Cc1cc(Nc2cc(N)cc(F)c2)ccc1F ZINC000051636201 181091209 /nfs/dbraw/zinc/09/12/09/181091209.db2.gz XQDSBPPKUZOGPQ-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN CC(C)(C)OC(=O)Nc1ccc(F)c(C#N)c1 ZINC000051637671 350006054 /nfs/dbraw/zinc/00/60/54/350006054.db2.gz XIMXPLBCXYFNCH-UHFFFAOYSA-N 0 0 236.246 3.044 10 30 BGEERN N#Cc1cc(Nc2ccccc2C#N)ccc1F ZINC000051638057 181091995 /nfs/dbraw/zinc/09/19/95/181091995.db2.gz NMKFXZUHOGHORO-UHFFFAOYSA-N 0 0 237.237 3.313 10 30 BGEERN CC#CCNc1cc(Cl)ccc1Cl ZINC000051662812 350021024 /nfs/dbraw/zinc/02/10/24/350021024.db2.gz KXTKDYIHUNZRJZ-UHFFFAOYSA-N 0 0 214.095 3.429 10 30 BGEERN CC#CCNc1ccc(Cl)cc1Cl ZINC000051662861 350020868 /nfs/dbraw/zinc/02/08/68/350020868.db2.gz WWCADZUPJCOKAQ-UHFFFAOYSA-N 0 0 214.095 3.429 10 30 BGEERN CC#CCNc1cc(Cl)cc(Cl)c1 ZINC000051662907 350020881 /nfs/dbraw/zinc/02/08/81/350020881.db2.gz ORZHXXGPQJTGCG-UHFFFAOYSA-N 0 0 214.095 3.429 10 30 BGEERN CC#CCNc1ccc(F)cc1Br ZINC000051663090 350021802 /nfs/dbraw/zinc/02/18/02/350021802.db2.gz ILYUBZFQFMFJLF-UHFFFAOYSA-N 0 0 242.091 3.023 10 30 BGEERN CC#CCNc1cc(Br)ccc1F ZINC000051663223 343627499 /nfs/dbraw/zinc/62/74/99/343627499.db2.gz GSXSZKYWDJAVGX-UHFFFAOYSA-N 0 0 242.091 3.023 10 30 BGEERN CC#CCOc1c(Cl)cc(Cl)cc1C=O ZINC000051663898 350021072 /nfs/dbraw/zinc/02/10/72/350021072.db2.gz NEMQAEZDWFPSIL-UHFFFAOYSA-N 0 0 243.089 3.208 10 30 BGEERN CC#CCSc1ccc(Cl)cc1N ZINC000051663928 350021054 /nfs/dbraw/zinc/02/10/54/350021054.db2.gz XPOKBBZSERBVOS-UHFFFAOYSA-N 0 0 211.717 3.038 10 30 BGEERN CC#CCSc1c(N)cccc1Cl ZINC000051663948 350020780 /nfs/dbraw/zinc/02/07/80/350020780.db2.gz BCGNEINTVYPCEQ-UHFFFAOYSA-N 0 0 211.717 3.038 10 30 BGEERN CC#CC[C@@H]1C[C@H](C(C)(C)C)CCC1=O ZINC000051664295 350020796 /nfs/dbraw/zinc/02/07/96/350020796.db2.gz YSGVOROOEBRECA-VXGBXAGGSA-N 0 0 206.329 3.431 10 30 BGEERN CC#CC[C@H]1C[C@H](C(C)(C)C)CCC1=O ZINC000051664297 350021176 /nfs/dbraw/zinc/02/11/76/350021176.db2.gz YSGVOROOEBRECA-NWDGAFQWSA-N 0 0 206.329 3.431 10 30 BGEERN CC#CC[C@@H]1C[C@@H](C(C)(C)C)CCC1=O ZINC000051664299 350021701 /nfs/dbraw/zinc/02/17/01/350021701.db2.gz YSGVOROOEBRECA-NEPJUHHUSA-N 0 0 206.329 3.431 10 30 BGEERN CC#CC[C@H]1C[C@@H](C(C)(C)C)CCC1=O ZINC000051664301 350021615 /nfs/dbraw/zinc/02/16/15/350021615.db2.gz YSGVOROOEBRECA-RYUDHWBXSA-N 0 0 206.329 3.431 10 30 BGEERN CC#CCC(=O)c1ccc(Br)cc1 ZINC000051664515 350021676 /nfs/dbraw/zinc/02/16/76/350021676.db2.gz KCYSENWJRJWJEX-UHFFFAOYSA-N 0 0 237.096 3.045 10 30 BGEERN CC#CCC(=O)c1cccc(Br)c1 ZINC000051664551 350021726 /nfs/dbraw/zinc/02/17/26/350021726.db2.gz XRNXJKOTTSPYQU-UHFFFAOYSA-N 0 0 237.096 3.045 10 30 BGEERN CC#CCC(=O)c1ccccc1Br ZINC000051664622 350022055 /nfs/dbraw/zinc/02/20/55/350022055.db2.gz LLMRSZURIUBEFY-UHFFFAOYSA-N 0 0 237.096 3.045 10 30 BGEERN CC#CC[C@@H]1C[C@@H](c2ccccc2)CC[C@@H]1O ZINC000051666276 188046519 /nfs/dbraw/zinc/04/65/19/188046519.db2.gz PYFNWQOZELDGOD-XHSDSOJGSA-N 0 0 228.335 3.345 10 30 BGEERN CC#CC[C@H]1C[C@@H](c2ccccc2)CC[C@@H]1O ZINC000051666278 187812153 /nfs/dbraw/zinc/81/21/53/187812153.db2.gz PYFNWQOZELDGOD-JYJNAYRXSA-N 0 0 228.335 3.345 10 30 BGEERN Cc1ccc(C)n1Cc1cccc(C#N)c1 ZINC000051667977 178511280 /nfs/dbraw/zinc/51/12/80/178511280.db2.gz ZKNHNNHPQDIRHT-UHFFFAOYSA-N 0 0 210.280 3.025 10 30 BGEERN CCc1ccc([C@H](C#N)N(CC)CC)s1 ZINC000051720872 171837740 /nfs/dbraw/zinc/83/77/40/171837740.db2.gz HOLHRPNOPGWUFN-NSHDSACASA-N 0 0 222.357 3.217 10 30 BGEERN Cc1cc(C)c(C#N)c(N2CC[C@H](C)C[C@@H]2C)n1 ZINC000051733972 132361694 /nfs/dbraw/zinc/36/16/94/132361694.db2.gz DMLNMLKPAGDJPK-GWCFXTLKSA-N 0 0 243.354 3.195 10 30 BGEERN Cc1cc(C)c(C#N)c(N2CC[C@@H](C)C[C@@H]2C)n1 ZINC000051733973 132361752 /nfs/dbraw/zinc/36/17/52/132361752.db2.gz DMLNMLKPAGDJPK-MFKMUULPSA-N 0 0 243.354 3.195 10 30 BGEERN N#Cc1ccc(NCc2ccc[nH]2)cc1Cl ZINC000051788200 181123881 /nfs/dbraw/zinc/12/38/81/181123881.db2.gz WCLAMVRGOCQKIA-UHFFFAOYSA-N 0 0 231.686 3.152 10 30 BGEERN N#Cc1ccc(Cl)cc1NCc1ccc[nH]1 ZINC000051788404 181111545 /nfs/dbraw/zinc/11/15/45/181111545.db2.gz PJQGGOWNEKQLGH-UHFFFAOYSA-N 0 0 231.686 3.152 10 30 BGEERN N#Cc1ccccc1NCC#Cc1ccccc1 ZINC000051814037 181147706 /nfs/dbraw/zinc/14/77/06/181147706.db2.gz XNIWCXBUAAHJBY-UHFFFAOYSA-N 0 0 232.286 3.022 10 30 BGEERN COc1cccc(NCC#Cc2ccccc2)c1 ZINC000051814068 175278514 /nfs/dbraw/zinc/27/85/14/175278514.db2.gz KYYYRGJNYUEPGQ-UHFFFAOYSA-N 0 0 237.302 3.159 10 30 BGEERN Cc1ccc([C@@H](C)NCC#Cc2ccccc2)o1 ZINC000051814227 358763348 /nfs/dbraw/zinc/76/33/48/358763348.db2.gz JCTGGGLPLYCTFB-CQSZACIVSA-N 0 0 239.318 3.290 10 30 BGEERN Cc1ccc([C@H](C)NCC#Cc2ccccc2)o1 ZINC000051814228 358762861 /nfs/dbraw/zinc/76/28/61/358762861.db2.gz JCTGGGLPLYCTFB-AWEZNQCLSA-N 0 0 239.318 3.290 10 30 BGEERN CC(C)C(=O)CCC#Cc1ccccc1 ZINC000051814632 350135436 /nfs/dbraw/zinc/13/54/36/350135436.db2.gz JJCDCCSCJXVCTL-UHFFFAOYSA-N 0 0 200.281 3.043 10 30 BGEERN CC[C@@H](CC#Cc1ccccc1)C(C)=O ZINC000051814635 385941681 /nfs/dbraw/zinc/94/16/81/385941681.db2.gz HQAANSXDADFODO-AWEZNQCLSA-N 0 0 200.281 3.043 10 30 BGEERN CC[C@H](CC#Cc1ccccc1)C(C)=O ZINC000051814636 386870732 /nfs/dbraw/zinc/87/07/32/386870732.db2.gz HQAANSXDADFODO-CQSZACIVSA-N 0 0 200.281 3.043 10 30 BGEERN O[C@H]1c2ccccc2C[C@H]1CC#Cc1ccccc1 ZINC000051814841 183250098 /nfs/dbraw/zinc/25/00/98/183250098.db2.gz ACKIWVJXJCZADD-SJLPKXTDSA-N 0 0 248.325 3.334 10 30 BGEERN O[C@H]1c2ccccc2C[C@@H]1CC#Cc1ccccc1 ZINC000051814842 183249029 /nfs/dbraw/zinc/24/90/29/183249029.db2.gz ACKIWVJXJCZADD-FUHWJXTLSA-N 0 0 248.325 3.334 10 30 BGEERN O[C@@H]1c2ccccc2C[C@H]1CC#Cc1ccccc1 ZINC000051814843 183215065 /nfs/dbraw/zinc/21/50/65/183215065.db2.gz ACKIWVJXJCZADD-AEFFLSMTSA-N 0 0 248.325 3.334 10 30 BGEERN O[C@@H]1c2ccccc2C[C@@H]1CC#Cc1ccccc1 ZINC000051814844 183215465 /nfs/dbraw/zinc/21/54/65/183215465.db2.gz ACKIWVJXJCZADD-WMZOPIPTSA-N 0 0 248.325 3.334 10 30 BGEERN CCOc1cccc(Oc2ncccc2C#N)c1 ZINC000051846389 170583214 /nfs/dbraw/zinc/58/32/14/170583214.db2.gz CEMNMPKSKUTSDC-UHFFFAOYSA-N 0 0 240.262 3.144 10 30 BGEERN Cc1ncn([C@@H]2CCCCC[C@@H]2C#N)c1C ZINC000051926969 180288797 /nfs/dbraw/zinc/28/87/97/180288797.db2.gz OIPWBEGDQCFUNC-CHWSQXEVSA-N 0 0 217.316 3.145 10 30 BGEERN Cc1ncn([C@H]2CCCCC[C@@H]2C#N)c1C ZINC000051926970 180288602 /nfs/dbraw/zinc/28/86/02/180288602.db2.gz OIPWBEGDQCFUNC-OLZOCXBDSA-N 0 0 217.316 3.145 10 30 BGEERN Cc1ncn([C@@H]2CCCCC[C@H]2C#N)c1C ZINC000051926971 180289251 /nfs/dbraw/zinc/28/92/51/180289251.db2.gz OIPWBEGDQCFUNC-QWHCGFSZSA-N 0 0 217.316 3.145 10 30 BGEERN Cc1ncn([C@H]2CCCCC[C@H]2C#N)c1C ZINC000051926972 180289172 /nfs/dbraw/zinc/28/91/72/180289172.db2.gz OIPWBEGDQCFUNC-STQMWFEESA-N 0 0 217.316 3.145 10 30 BGEERN C#CCN[C@@H](C#N)c1ccc(-c2ccccc2)cc1 ZINC000051962819 166190563 /nfs/dbraw/zinc/19/05/63/166190563.db2.gz KZHYHHVAKJVVDQ-KRWDZBQOSA-N 0 0 246.313 3.141 10 30 BGEERN C#CCN[C@H](C#N)c1ccc(-c2ccccc2)cc1 ZINC000051962821 166192982 /nfs/dbraw/zinc/19/29/82/166192982.db2.gz KZHYHHVAKJVVDQ-QGZVFWFLSA-N 0 0 246.313 3.141 10 30 BGEERN C#CCNC1(C#N)CCC(C(C)(C)CC)CC1 ZINC000051962893 166188206 /nfs/dbraw/zinc/18/82/06/166188206.db2.gz HDLVINDURBDYLQ-UHFFFAOYSA-N 0 0 232.371 3.098 10 30 BGEERN C=CCc1c(O)cc(Cl)cc1Cl ZINC000052064433 353180472 /nfs/dbraw/zinc/18/04/72/353180472.db2.gz WXHWRKJINNUNAK-UHFFFAOYSA-N 0 0 203.068 3.428 10 30 BGEERN C=CCc1cc(Br)cc(F)c1O ZINC000052064439 350901950 /nfs/dbraw/zinc/90/19/50/350901950.db2.gz WIUKSZXWYZJKOJ-UHFFFAOYSA-N 0 0 231.064 3.022 10 30 BGEERN C=CCc1cc(C)cc(Br)c1O ZINC000052064448 353180790 /nfs/dbraw/zinc/18/07/90/353180790.db2.gz JRDODZWUEDCOBD-UHFFFAOYSA-N 0 0 227.101 3.192 10 30 BGEERN C=CCc1cc(OC)cc(C(C)(C)C)c1O ZINC000052064458 343300067 /nfs/dbraw/zinc/30/00/67/343300067.db2.gz LKGPJSPLXACFBX-UHFFFAOYSA-N 0 0 220.312 3.427 10 30 BGEERN C=CCc1cc(F)cc(Br)c1O ZINC000052064464 350901883 /nfs/dbraw/zinc/90/18/83/350901883.db2.gz ZXXFMVGELFVAQF-UHFFFAOYSA-N 0 0 231.064 3.022 10 30 BGEERN N#Cc1oc2ccc(F)cc2c1C1CC1 ZINC000052068728 181177694 /nfs/dbraw/zinc/17/76/94/181177694.db2.gz PSJJODBZUMIBIB-UHFFFAOYSA-N 0 0 201.200 3.321 10 30 BGEERN Cc1cc2cc(C#N)oc2c(Br)c1 ZINC000052068817 350901802 /nfs/dbraw/zinc/90/18/02/350901802.db2.gz NSXDVSATUXIUNG-UHFFFAOYSA-N 0 0 236.068 3.375 10 30 BGEERN N#Cc1cc2cc(Br)cc(F)c2o1 ZINC000052068818 350901701 /nfs/dbraw/zinc/90/17/01/350901701.db2.gz MXWRCEQBXBFABI-UHFFFAOYSA-N 0 0 240.031 3.206 10 30 BGEERN N#Cc1cccc(Nc2cc(F)ccc2N)c1 ZINC000052119764 387459392 /nfs/dbraw/zinc/45/93/92/387459392.db2.gz CRYHFGHPSTZZJA-UHFFFAOYSA-N 0 0 227.242 3.023 10 30 BGEERN N#Cc1ccc(Nc2cc(F)ccc2N)cc1 ZINC000052119787 181126485 /nfs/dbraw/zinc/12/64/85/181126485.db2.gz CDIRKFLLRXGHCH-UHFFFAOYSA-N 0 0 227.242 3.023 10 30 BGEERN N#Cc1cc(Nc2cc(F)ccc2N)ccc1F ZINC000052122174 181091311 /nfs/dbraw/zinc/09/13/11/181091311.db2.gz ZHIWFFSMPZWAPV-UHFFFAOYSA-N 0 0 245.232 3.162 10 30 BGEERN C=CCn1c2cc(F)ccc2[nH]c1=S ZINC000052122542 350950433 /nfs/dbraw/zinc/95/04/33/350950433.db2.gz BQPZGMUKIAEFPZ-UHFFFAOYSA-N 0 0 208.261 3.024 10 30 BGEERN Cc1cccc(CC(=O)C2=CCCC2)c1 ZINC000052127739 350951948 /nfs/dbraw/zinc/95/19/48/350951948.db2.gz JDPISURWBMHBOT-UHFFFAOYSA-N 0 0 200.281 3.217 10 30 BGEERN C=C[C@H](C)Oc1cc(OCCC)ccc1C=O ZINC000052142391 188578378 /nfs/dbraw/zinc/57/83/78/188578378.db2.gz JNMWRCHXWOKHJS-NSHDSACASA-N 0 0 234.295 3.241 10 30 BGEERN C=C[C@H](C)Oc1ccc2c(c1)OC(C)(C)C[C@H]2O ZINC000052142807 188401602 /nfs/dbraw/zinc/40/16/02/188401602.db2.gz DVZKPHRPGIQUEE-GXFFZTMASA-N 0 0 248.322 3.234 10 30 BGEERN C=C[C@@H](C)Oc1ccc2c(c1)OC(C)(C)C[C@H]2O ZINC000052142810 187358490 /nfs/dbraw/zinc/35/84/90/187358490.db2.gz DVZKPHRPGIQUEE-ZWNOBZJWSA-N 0 0 248.322 3.234 10 30 BGEERN C=C[C@H](C)[C@@H]1CCc2ccccc2C1=O ZINC000052143372 350955094 /nfs/dbraw/zinc/95/50/94/350955094.db2.gz LZXNTQGDDYWDJR-JQWIXIFHSA-N 0 0 200.281 3.254 10 30 BGEERN C=C[C@@H](C)[C@@H]1CCc2ccccc2C1=O ZINC000052143375 350955165 /nfs/dbraw/zinc/95/51/65/350955165.db2.gz LZXNTQGDDYWDJR-PWSUYJOCSA-N 0 0 200.281 3.254 10 30 BGEERN C=C[C@H](C)[C@H]1CCc2ccccc2C1=O ZINC000052143377 350955775 /nfs/dbraw/zinc/95/57/75/350955775.db2.gz LZXNTQGDDYWDJR-CMPLNLGQSA-N 0 0 200.281 3.254 10 30 BGEERN C=C[C@@H](C)[C@H]1CCc2ccccc2C1=O ZINC000052143383 350955805 /nfs/dbraw/zinc/95/58/05/350955805.db2.gz LZXNTQGDDYWDJR-ZYHUDNBSSA-N 0 0 200.281 3.254 10 30 BGEERN Cc1ccc(C#N)c(OCC2CCCCC2)n1 ZINC000052153955 178365453 /nfs/dbraw/zinc/36/54/53/178365453.db2.gz PQFCRXWQADEXCE-UHFFFAOYSA-N 0 0 230.311 3.221 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000052292086 387469151 /nfs/dbraw/zinc/46/91/51/387469151.db2.gz YPGMSWCIIHTRIT-HQJQHLMTSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@H]1C[C@@H]1Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000052292089 177350987 /nfs/dbraw/zinc/35/09/87/177350987.db2.gz YPGMSWCIIHTRIT-CPCISQLKSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@@H]1C[C@H]1Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000052292091 387470240 /nfs/dbraw/zinc/47/02/40/387470240.db2.gz YPGMSWCIIHTRIT-RDDDGLTNSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@H]1C[C@H]1Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000052292093 177386319 /nfs/dbraw/zinc/38/63/19/177386319.db2.gz YPGMSWCIIHTRIT-WRWORJQWSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1ccc(C(F)(F)F)cc1C#N ZINC000052292095 176405196 /nfs/dbraw/zinc/40/51/96/176405196.db2.gz IKLPXUVGHQFJKH-HQJQHLMTSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@H]1C[C@@H]1Nc1ccc(C(F)(F)F)cc1C#N ZINC000052292098 177350926 /nfs/dbraw/zinc/35/09/26/177350926.db2.gz IKLPXUVGHQFJKH-CPCISQLKSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@@H]1C[C@H]1Nc1ccc(C(F)(F)F)cc1C#N ZINC000052292101 387470045 /nfs/dbraw/zinc/47/00/45/387470045.db2.gz IKLPXUVGHQFJKH-RDDDGLTNSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@H]1C[C@H]1Nc1ccc(C(F)(F)F)cc1C#N ZINC000052292103 177386123 /nfs/dbraw/zinc/38/61/23/177386123.db2.gz IKLPXUVGHQFJKH-WRWORJQWSA-N 0 0 240.228 3.397 10 30 BGEERN N#CCNc1ccc(-c2ccccc2)cc1 ZINC000052396261 181043157 /nfs/dbraw/zinc/04/31/57/181043157.db2.gz POXJXLHSGKOJRB-UHFFFAOYSA-N 0 0 208.264 3.289 10 30 BGEERN Cc1cc(CNc2ccccc2C#N)c(C)n1C ZINC000052789595 178043105 /nfs/dbraw/zinc/04/31/05/178043105.db2.gz CWUFAHDZBJAXSJ-UHFFFAOYSA-N 0 0 239.322 3.126 10 30 BGEERN Cc1cc(Nc2ccccc2C#N)nc(Cl)n1 ZINC000052814158 178193823 /nfs/dbraw/zinc/19/38/23/178193823.db2.gz NLCKOLOJTRLEGA-UHFFFAOYSA-N 0 0 244.685 3.054 10 30 BGEERN C=CCOc1c(Cl)cc(N)cc1Cl ZINC000052856000 353217585 /nfs/dbraw/zinc/21/75/85/353217585.db2.gz VPWRKWMHRFAMKS-UHFFFAOYSA-N 0 0 218.083 3.140 10 30 BGEERN CCN(C[C@@H](C)C#N)c1ccc(Cl)cc1C#N ZINC000052856472 169878939 /nfs/dbraw/zinc/87/89/39/169878939.db2.gz SDYCCEVUCCRDOS-JTQLQIEISA-N 0 0 247.729 3.198 10 30 BGEERN CC[C@@H](C)Nc1ccc(Cl)cc1C#N ZINC000052856666 353117723 /nfs/dbraw/zinc/11/77/23/353117723.db2.gz IMFPWHLXBYBXCB-MRVPVSSYSA-N 0 0 208.692 3.422 10 30 BGEERN CC[C@H](C)Nc1ccc(Cl)cc1C#N ZINC000052856667 353117505 /nfs/dbraw/zinc/11/75/05/353117505.db2.gz IMFPWHLXBYBXCB-QMMMGPOBSA-N 0 0 208.692 3.422 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1ccc(Cl)cc1C#N ZINC000052858365 188220313 /nfs/dbraw/zinc/22/03/13/188220313.db2.gz MTXYDBHYGYYVTF-HQJQHLMTSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@@H]1Nc1ccc(Cl)cc1C#N ZINC000052858366 177350946 /nfs/dbraw/zinc/35/09/46/177350946.db2.gz MTXYDBHYGYYVTF-CPCISQLKSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@@H]1C[C@H]1Nc1ccc(Cl)cc1C#N ZINC000052858367 386149350 /nfs/dbraw/zinc/14/93/50/386149350.db2.gz MTXYDBHYGYYVTF-RDDDGLTNSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@H]1Nc1ccc(Cl)cc1C#N ZINC000052858368 387498188 /nfs/dbraw/zinc/49/81/88/387498188.db2.gz MTXYDBHYGYYVTF-WRWORJQWSA-N 0 0 206.676 3.032 10 30 BGEERN CC(C)(C)Nc1ccc(Cl)cc1C#N ZINC000052859487 353117195 /nfs/dbraw/zinc/11/71/95/353117195.db2.gz PGDXOELMOUQCQI-UHFFFAOYSA-N 0 0 208.692 3.422 10 30 BGEERN CC(C)N(C)c1ccc(Cl)cc1C#N ZINC000052859522 353117721 /nfs/dbraw/zinc/11/77/21/353117721.db2.gz HPOPZPZUSMLMBF-UHFFFAOYSA-N 0 0 208.692 3.056 10 30 BGEERN N#Cc1cc(Cl)ccc1OCC1CC1 ZINC000052859844 353117285 /nfs/dbraw/zinc/11/72/85/353117285.db2.gz JMUOAURVGJTRGG-UHFFFAOYSA-N 0 0 207.660 3.000 10 30 BGEERN CC(C)(C)Oc1ccc(Cl)cc1C#N ZINC000052859850 353117692 /nfs/dbraw/zinc/11/76/92/353117692.db2.gz ZYMWEXPHNLOUEI-UHFFFAOYSA-N 0 0 209.676 3.389 10 30 BGEERN N#Cc1cc(Cl)ccc1Oc1cccnc1 ZINC000052859859 181086761 /nfs/dbraw/zinc/08/67/61/181086761.db2.gz XJJNWROBAJZRIE-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN C/C=C/COc1ccc(Cl)cc1C#N ZINC000052859902 353117713 /nfs/dbraw/zinc/11/77/13/353117713.db2.gz NWVOWSGHWLPDIX-NSCUHMNNSA-N 0 0 207.660 3.167 10 30 BGEERN N#C[C@@H](C(=O)c1cccs1)c1cccs1 ZINC000052902468 353132012 /nfs/dbraw/zinc/13/20/12/353132012.db2.gz JNGIEHOMQYUTOS-MRVPVSSYSA-N 0 0 233.317 3.300 10 30 BGEERN N#C[C@H](C(=O)c1cccs1)c1cccs1 ZINC000052902469 353131819 /nfs/dbraw/zinc/13/18/19/353131819.db2.gz JNGIEHOMQYUTOS-QMMMGPOBSA-N 0 0 233.317 3.300 10 30 BGEERN N#C[C@@H](C(=O)c1ccsc1)c1cccs1 ZINC000052902672 353131658 /nfs/dbraw/zinc/13/16/58/353131658.db2.gz TWEBABGVFWOZTR-SECBINFHSA-N 0 0 233.317 3.300 10 30 BGEERN N#C[C@H](C(=O)c1ccsc1)c1cccs1 ZINC000052902673 353131678 /nfs/dbraw/zinc/13/16/78/353131678.db2.gz TWEBABGVFWOZTR-VIFPVBQESA-N 0 0 233.317 3.300 10 30 BGEERN CCn1cc(Nc2cccc(Cl)c2C#N)cn1 ZINC000052903671 172188939 /nfs/dbraw/zinc/18/89/39/172188939.db2.gz FIEABQUWSVEFQC-UHFFFAOYSA-N 0 0 246.701 3.172 10 30 BGEERN N#Cc1c(Cl)cccc1NCc1nccs1 ZINC000052904145 181073638 /nfs/dbraw/zinc/07/36/38/181073638.db2.gz XABKCPKKCZQNSB-UHFFFAOYSA-N 0 0 249.726 3.280 10 30 BGEERN Cc1cc(CNc2cccc(Cl)c2C#N)on1 ZINC000052904680 178042616 /nfs/dbraw/zinc/04/26/16/178042616.db2.gz IIJJTARRQODIRO-UHFFFAOYSA-N 0 0 247.685 3.120 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1cccc(Cl)c1C#N ZINC000052905067 358802170 /nfs/dbraw/zinc/80/21/70/358802170.db2.gz UPNCYPMRZRDECV-HQJQHLMTSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@@H]1Nc1cccc(Cl)c1C#N ZINC000052905069 358802075 /nfs/dbraw/zinc/80/20/75/358802075.db2.gz UPNCYPMRZRDECV-CPCISQLKSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@@H]1C[C@H]1Nc1cccc(Cl)c1C#N ZINC000052905071 358801912 /nfs/dbraw/zinc/80/19/12/358801912.db2.gz UPNCYPMRZRDECV-RDDDGLTNSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@H]1Nc1cccc(Cl)c1C#N ZINC000052905072 358802095 /nfs/dbraw/zinc/80/20/95/358802095.db2.gz UPNCYPMRZRDECV-WRWORJQWSA-N 0 0 206.676 3.032 10 30 BGEERN N#Cc1c(Cl)cccc1Nc1cccnc1 ZINC000052908658 181073283 /nfs/dbraw/zinc/07/32/83/181073283.db2.gz BANMXUJPTMUCBP-UHFFFAOYSA-N 0 0 229.670 3.350 10 30 BGEERN CCCN(CC)c1cccc(Cl)c1C#N ZINC000052908724 169133353 /nfs/dbraw/zinc/13/33/53/169133353.db2.gz CVDJTEMHMJTEBD-UHFFFAOYSA-N 0 0 222.719 3.448 10 30 BGEERN CC[C@H](C)N(C)c1cccc(Cl)c1C#N ZINC000052908736 171310321 /nfs/dbraw/zinc/31/03/21/171310321.db2.gz RDMSHXKGDSEQHY-VIFPVBQESA-N 0 0 222.719 3.446 10 30 BGEERN N#Cc1c(Cl)cccc1-n1cc(Cl)cn1 ZINC000052909009 181074039 /nfs/dbraw/zinc/07/40/39/181074039.db2.gz DBSMEKCAGLZYNM-UHFFFAOYSA-N 0 0 238.077 3.051 10 30 BGEERN CC(C)COc1cccc(Cl)c1C#N ZINC000052909048 353131697 /nfs/dbraw/zinc/13/16/97/353131697.db2.gz BGYXELOIRFMXSV-UHFFFAOYSA-N 0 0 209.676 3.246 10 30 BGEERN N#Cc1c(Cl)cccc1OCC1CC1 ZINC000052909087 353131833 /nfs/dbraw/zinc/13/18/33/353131833.db2.gz XINQWCYENLMWJU-UHFFFAOYSA-N 0 0 207.660 3.000 10 30 BGEERN CC(C)(C)Oc1cccc(Cl)c1C#N ZINC000052909094 353131631 /nfs/dbraw/zinc/13/16/31/353131631.db2.gz QMMBMRFLZPHGQA-UHFFFAOYSA-N 0 0 209.676 3.389 10 30 BGEERN N#Cc1c(Cl)cccc1OC1CCC1 ZINC000052909185 358245540 /nfs/dbraw/zinc/24/55/40/358245540.db2.gz YTXVQSLTBLLTLN-UHFFFAOYSA-N 0 0 207.660 3.143 10 30 BGEERN CCCOc1ccc([C@H](C#N)N[C@@H](C)CC)cc1 ZINC000052920269 169321902 /nfs/dbraw/zinc/32/19/02/169321902.db2.gz IBFIMIFZKSNYJP-WFASDCNBSA-N 0 0 246.354 3.428 10 30 BGEERN CCCOc1ccc([C@@H](C#N)N[C@H](C)CC)cc1 ZINC000052920270 169321216 /nfs/dbraw/zinc/32/12/16/169321216.db2.gz IBFIMIFZKSNYJP-IUODEOHRSA-N 0 0 246.354 3.428 10 30 BGEERN CCCOc1ccc([C@H](C#N)N[C@H](C)CC)cc1 ZINC000052920272 169321861 /nfs/dbraw/zinc/32/18/61/169321861.db2.gz IBFIMIFZKSNYJP-DOMZBBRYSA-N 0 0 246.354 3.428 10 30 BGEERN CCCOc1cccc(C(=O)[C@@H](C)CC#N)c1 ZINC000052921039 169324045 /nfs/dbraw/zinc/32/40/45/169324045.db2.gz LTIAIJFEVJBPCN-NSHDSACASA-N 0 0 231.295 3.208 10 30 BGEERN CCCOc1cccc(C(=O)[C@H](C)CC#N)c1 ZINC000052921041 169323864 /nfs/dbraw/zinc/32/38/64/169323864.db2.gz LTIAIJFEVJBPCN-LLVKDONJSA-N 0 0 231.295 3.208 10 30 BGEERN COc1ccc(C)cc1C(=O)[C@H](C#N)CC(C)C ZINC000052943688 175073683 /nfs/dbraw/zinc/07/36/83/175073683.db2.gz PIQNKFQEYRFIDE-LBPRGKRZSA-N 0 0 245.322 3.372 10 30 BGEERN COc1ccc(C)cc1C(=O)[C@@H](C#N)CC(C)C ZINC000052943689 175073867 /nfs/dbraw/zinc/07/38/67/175073867.db2.gz PIQNKFQEYRFIDE-GFCCVEGCSA-N 0 0 245.322 3.372 10 30 BGEERN COc1ccc(C)cc1-c1cc(N)c(C#N)s1 ZINC000052944051 175071838 /nfs/dbraw/zinc/07/18/38/175071838.db2.gz KNIRMRJCZIPJLA-UHFFFAOYSA-N 0 0 244.319 3.186 10 30 BGEERN Cc1ccc(F)c(C(=O)C2=CCCC2)c1 ZINC000052981550 353145375 /nfs/dbraw/zinc/14/53/75/353145375.db2.gz OADBUOSYCKQQDG-UHFFFAOYSA-N 0 0 204.244 3.427 10 30 BGEERN Cc1cccc(C#Cc2cccc(N)c2)c1C ZINC000053327701 356566127 /nfs/dbraw/zinc/56/61/27/356566127.db2.gz KSAQLHCUNXBMJI-UHFFFAOYSA-N 0 0 221.303 3.285 10 30 BGEERN N#Cc1cccnc1Nc1ccc2ncccc2c1 ZINC000054108694 181154220 /nfs/dbraw/zinc/15/42/20/181154220.db2.gz HTHZKBMFNCONBF-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN C[C@H](C#N)CN[C@@H](C)c1nc2ccccc2s1 ZINC000054179410 176554234 /nfs/dbraw/zinc/55/42/34/176554234.db2.gz UXPMPWMTOCZDSK-ZJUUUORDSA-N 0 0 245.351 3.107 10 30 BGEERN CC[C@@H](C#N)Oc1ccc(C)cc1Cl ZINC000054351208 369067439 /nfs/dbraw/zinc/06/74/39/369067439.db2.gz XBRBMTOYWSAUSU-VIFPVBQESA-N 0 0 209.676 3.329 10 30 BGEERN CC[C@H](C#N)Oc1ccc(C)cc1Cl ZINC000054351211 369067692 /nfs/dbraw/zinc/06/76/92/369067692.db2.gz XBRBMTOYWSAUSU-SECBINFHSA-N 0 0 209.676 3.329 10 30 BGEERN N#Cc1nccnc1Nc1ccc2ccccc2c1 ZINC000054379429 181174955 /nfs/dbraw/zinc/17/49/55/181174955.db2.gz KFLQZABMPKOYON-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN CCC(C)(C)C(=O)NC1(C#N)CCC(C)CC1 ZINC000054403104 168264060 /nfs/dbraw/zinc/26/40/60/168264060.db2.gz SPOXDYKWJDXVGS-UHFFFAOYSA-N 0 0 236.359 3.011 10 30 BGEERN CCC(C)(C)C(=O)N[C@@H](C#N)C1CCCCC1 ZINC000054403112 168267040 /nfs/dbraw/zinc/26/70/40/168267040.db2.gz GMNHVEMYBPOUIC-LBPRGKRZSA-N 0 0 236.359 3.011 10 30 BGEERN CCC(C)(C)C(=O)N[C@H](C#N)C1CCCCC1 ZINC000054403113 168267453 /nfs/dbraw/zinc/26/74/53/168267453.db2.gz GMNHVEMYBPOUIC-GFCCVEGCSA-N 0 0 236.359 3.011 10 30 BGEERN CCC(C)(C)C(=O)[C@@H](C#N)c1ccc(OC)cc1 ZINC000054403254 168270995 /nfs/dbraw/zinc/27/09/95/168270995.db2.gz VFILFWWOPHKSMA-ZDUSSCGKSA-N 0 0 245.322 3.308 10 30 BGEERN CCC(C)(C)C(=O)[C@H](C#N)c1ccc(OC)cc1 ZINC000054403255 168270041 /nfs/dbraw/zinc/27/00/41/168270041.db2.gz VFILFWWOPHKSMA-CYBMUJFWSA-N 0 0 245.322 3.308 10 30 BGEERN CCC(C)(C)C(=O)[C@@H](C#N)c1ccccc1F ZINC000054403292 168270189 /nfs/dbraw/zinc/27/01/89/168270189.db2.gz 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BGEERN C=CCNC(=O)c1oc2ccc(CC)cc2c1C ZINC000054644709 166395578 /nfs/dbraw/zinc/39/55/78/166395578.db2.gz QPEJFHUZGPOKBY-UHFFFAOYSA-N 0 0 243.306 3.219 10 30 BGEERN CC(C)(C)C1CCC(C(=O)CC#N)CC1 ZINC000054668042 369084946 /nfs/dbraw/zinc/08/49/46/369084946.db2.gz XLYIZZSUVLCHHK-UHFFFAOYSA-N 0 0 207.317 3.322 10 30 BGEERN C[C@@H]1CCC[C@H](Sc2ncc(N)cc2C#N)C1 ZINC000054689051 176146229 /nfs/dbraw/zinc/14/62/29/176146229.db2.gz XKGLZVNLIPMKFD-SKDRFNHKSA-N 0 0 247.367 3.206 10 30 BGEERN C[C@H]1CCC[C@H](Sc2ncc(N)cc2C#N)C1 ZINC000054689054 177139019 /nfs/dbraw/zinc/13/90/19/177139019.db2.gz XKGLZVNLIPMKFD-CABZTGNLSA-N 0 0 247.367 3.206 10 30 BGEERN C[C@@H]1CCC[C@@H](Sc2ncc(N)cc2C#N)C1 ZINC000054689057 176125145 /nfs/dbraw/zinc/12/51/45/176125145.db2.gz XKGLZVNLIPMKFD-BXKDBHETSA-N 0 0 247.367 3.206 10 30 BGEERN C[C@H]1CCC[C@@H](Sc2ncc(N)cc2C#N)C1 ZINC000054689060 177123684 /nfs/dbraw/zinc/12/36/84/177123684.db2.gz XKGLZVNLIPMKFD-JOYOIKCWSA-N 0 0 247.367 3.206 10 30 BGEERN N#Cc1ccc(NCc2cncs2)cc1Cl ZINC000054770480 181124832 /nfs/dbraw/zinc/12/48/32/181124832.db2.gz KAQLJTFEIQXXNI-UHFFFAOYSA-N 0 0 249.726 3.280 10 30 BGEERN N#Cc1ccc(Cl)cc1NCc1cncs1 ZINC000054770653 181111976 /nfs/dbraw/zinc/11/19/76/181111976.db2.gz WYGMRMXBDIRFEO-UHFFFAOYSA-N 0 0 249.726 3.280 10 30 BGEERN C#Cc1cccc(N[C@@H]2CCCC[C@@H]2C#N)c1 ZINC000054822735 166223776 /nfs/dbraw/zinc/22/37/76/166223776.db2.gz WTUGMNUDLAHRJL-UKRRQHHQSA-N 0 0 224.307 3.162 10 30 BGEERN C#Cc1cccc(N[C@H]2CCCC[C@@H]2C#N)c1 ZINC000054822736 187271853 /nfs/dbraw/zinc/27/18/53/187271853.db2.gz WTUGMNUDLAHRJL-HIFRSBDPSA-N 0 0 224.307 3.162 10 30 BGEERN C#Cc1cccc(N[C@@H]2CCCC[C@H]2C#N)c1 ZINC000054822737 166223598 /nfs/dbraw/zinc/22/35/98/166223598.db2.gz WTUGMNUDLAHRJL-DZGCQCFKSA-N 0 0 224.307 3.162 10 30 BGEERN C#Cc1cccc(N[C@H]2CCCC[C@H]2C#N)c1 ZINC000054822738 188127432 /nfs/dbraw/zinc/12/74/32/188127432.db2.gz WTUGMNUDLAHRJL-ZFWWWQNUSA-N 0 0 224.307 3.162 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1ccccc1Cl ZINC000054823477 134772140 /nfs/dbraw/zinc/77/21/40/134772140.db2.gz CUNPSYWXCZIXRV-ZWNOBZJWSA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1ccccc1Cl ZINC000054823478 358876416 /nfs/dbraw/zinc/87/64/16/358876416.db2.gz CUNPSYWXCZIXRV-MFKMUULPSA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1ccccc1Cl ZINC000054823479 358876480 /nfs/dbraw/zinc/87/64/80/358876480.db2.gz CUNPSYWXCZIXRV-GXFFZTMASA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1ccccc1Cl ZINC000054823480 358876257 /nfs/dbraw/zinc/87/62/57/358876257.db2.gz CUNPSYWXCZIXRV-GWCFXTLKSA-N 0 0 234.730 3.122 10 30 BGEERN N#Cc1cccc(N[C@@H]2CCCCC[C@@H]2C#N)c1 ZINC000054823959 181142106 /nfs/dbraw/zinc/14/21/06/181142106.db2.gz PMARSTBNOWGLMC-UKRRQHHQSA-N 0 0 239.322 3.443 10 30 BGEERN N#Cc1cccc(N[C@H]2CCCCC[C@@H]2C#N)c1 ZINC000054823960 188126647 /nfs/dbraw/zinc/12/66/47/188126647.db2.gz PMARSTBNOWGLMC-HIFRSBDPSA-N 0 0 239.322 3.443 10 30 BGEERN N#Cc1cccc(N[C@@H]2CCCCC[C@H]2C#N)c1 ZINC000054823961 181142120 /nfs/dbraw/zinc/14/21/20/181142120.db2.gz PMARSTBNOWGLMC-DZGCQCFKSA-N 0 0 239.322 3.443 10 30 BGEERN N#Cc1ccc(N[C@@H]2CCCCC[C@@H]2C#N)cc1 ZINC000054824103 181124536 /nfs/dbraw/zinc/12/45/36/181124536.db2.gz KBWBUDJDAMNPSV-UKRRQHHQSA-N 0 0 239.322 3.443 10 30 BGEERN N#Cc1ccc(N[C@H]2CCCCC[C@@H]2C#N)cc1 ZINC000054824104 181125267 /nfs/dbraw/zinc/12/52/67/181125267.db2.gz KBWBUDJDAMNPSV-HIFRSBDPSA-N 0 0 239.322 3.443 10 30 BGEERN N#Cc1ccc(N[C@@H]2CCCCC[C@H]2C#N)cc1 ZINC000054824105 181124333 /nfs/dbraw/zinc/12/43/33/181124333.db2.gz KBWBUDJDAMNPSV-DZGCQCFKSA-N 0 0 239.322 3.443 10 30 BGEERN N#Cc1ccc(N[C@H]2CCCCC[C@H]2C#N)cc1 ZINC000054824106 181125720 /nfs/dbraw/zinc/12/57/20/181125720.db2.gz KBWBUDJDAMNPSV-ZFWWWQNUSA-N 0 0 239.322 3.443 10 30 BGEERN N#C[C@H]1CCCC[C@H]1Nc1cc(F)cc(F)c1 ZINC000054824237 181068538 /nfs/dbraw/zinc/06/85/38/181068538.db2.gz SPPOCBXLSQWLGE-NOZJJQNGSA-N 0 0 236.265 3.459 10 30 BGEERN N#C[C@H]1CCCC[C@@H]1Nc1cc(F)cc(F)c1 ZINC000054824238 181068071 /nfs/dbraw/zinc/06/80/71/181068071.db2.gz SPPOCBXLSQWLGE-RNCFNFMXSA-N 0 0 236.265 3.459 10 30 BGEERN N#C[C@@H]1CCCC[C@H]1Nc1cc(F)cc(F)c1 ZINC000054824239 181058659 /nfs/dbraw/zinc/05/86/59/181058659.db2.gz SPPOCBXLSQWLGE-TVQRCGJNSA-N 0 0 236.265 3.459 10 30 BGEERN N#C[C@@H]1CCCC[C@@H]1Nc1cc(F)cc(F)c1 ZINC000054824240 181058616 /nfs/dbraw/zinc/05/86/16/181058616.db2.gz SPPOCBXLSQWLGE-ZANVPECISA-N 0 0 236.265 3.459 10 30 BGEERN COc1cccc(N[C@@H]2CCCC[C@@H]2C#N)c1 ZINC000054824309 175279948 /nfs/dbraw/zinc/27/99/48/175279948.db2.gz WLCMMEARLWLXKT-BXUZGUMPSA-N 0 0 230.311 3.189 10 30 BGEERN COc1cccc(N[C@H]2CCCC[C@@H]2C#N)c1 ZINC000054824310 175279680 /nfs/dbraw/zinc/27/96/80/175279680.db2.gz WLCMMEARLWLXKT-RISCZKNCSA-N 0 0 230.311 3.189 10 30 BGEERN COc1cccc(N[C@@H]2CCCC[C@H]2C#N)c1 ZINC000054824311 175280126 /nfs/dbraw/zinc/28/01/26/175280126.db2.gz WLCMMEARLWLXKT-SMDDNHRTSA-N 0 0 230.311 3.189 10 30 BGEERN COc1cccc(N[C@H]2CCCC[C@H]2C#N)c1 ZINC000054824312 175279826 /nfs/dbraw/zinc/27/98/26/175279826.db2.gz WLCMMEARLWLXKT-FZMZJTMJSA-N 0 0 230.311 3.189 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1ccc(Cl)cc1 ZINC000054824525 358876196 /nfs/dbraw/zinc/87/61/96/358876196.db2.gz JAOCZZBDAMCFLT-DGCLKSJQSA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1ccc(Cl)cc1 ZINC000054824526 358876172 /nfs/dbraw/zinc/87/61/72/358876172.db2.gz JAOCZZBDAMCFLT-YPMHNXCESA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1ccc(Cl)cc1 ZINC000054824527 358876249 /nfs/dbraw/zinc/87/62/49/358876249.db2.gz JAOCZZBDAMCFLT-WCQYABFASA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1ccc(Cl)cc1 ZINC000054824528 134772564 /nfs/dbraw/zinc/77/25/64/134772564.db2.gz JAOCZZBDAMCFLT-AAEUAGOBSA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@H]1CCCCC[C@H]1NCc1cccc(F)c1 ZINC000054824661 181067394 /nfs/dbraw/zinc/06/73/94/181067394.db2.gz DCRGYSSQGRJKJP-UKRRQHHQSA-N 0 0 246.329 3.388 10 30 BGEERN N#C[C@H]1CCCCC[C@@H]1NCc1cccc(F)c1 ZINC000054824662 181067735 /nfs/dbraw/zinc/06/77/35/181067735.db2.gz DCRGYSSQGRJKJP-HIFRSBDPSA-N 0 0 246.329 3.388 10 30 BGEERN N#C[C@@H]1CCCCC[C@H]1NCc1cccc(F)c1 ZINC000054824663 181058246 /nfs/dbraw/zinc/05/82/46/181058246.db2.gz DCRGYSSQGRJKJP-DZGCQCFKSA-N 0 0 246.329 3.388 10 30 BGEERN N#C[C@@H]1CCCCC[C@@H]1NCc1cccc(F)c1 ZINC000054824664 181058585 /nfs/dbraw/zinc/05/85/85/181058585.db2.gz DCRGYSSQGRJKJP-ZFWWWQNUSA-N 0 0 246.329 3.388 10 30 BGEERN N#C[C@H]1CCCC[C@H]1Nc1c(F)cccc1F ZINC000054824681 181069261 /nfs/dbraw/zinc/06/92/61/181069261.db2.gz HXAAZQREEOATKH-BXKDBHETSA-N 0 0 236.265 3.459 10 30 BGEERN N#C[C@H]1CCCC[C@@H]1Nc1c(F)cccc1F ZINC000054824682 181067986 /nfs/dbraw/zinc/06/79/86/181067986.db2.gz HXAAZQREEOATKH-SKDRFNHKSA-N 0 0 236.265 3.459 10 30 BGEERN N#C[C@@H]1CCCC[C@H]1Nc1c(F)cccc1F ZINC000054824683 181059155 /nfs/dbraw/zinc/05/91/55/181059155.db2.gz HXAAZQREEOATKH-JOYOIKCWSA-N 0 0 236.265 3.459 10 30 BGEERN N#C[C@@H]1CCCC[C@@H]1Nc1c(F)cccc1F ZINC000054824684 181058861 /nfs/dbraw/zinc/05/88/61/181058861.db2.gz HXAAZQREEOATKH-CABZTGNLSA-N 0 0 236.265 3.459 10 30 BGEERN N#Cc1ccc(N[C@@H]2CCC[C@@H]2C#N)cc1Cl ZINC000054824841 181124263 /nfs/dbraw/zinc/12/42/63/181124263.db2.gz FPCWEZKZXVWSNB-ZWNOBZJWSA-N 0 0 245.713 3.316 10 30 BGEERN N#Cc1ccc(N[C@H]2CCC[C@@H]2C#N)cc1Cl ZINC000054824842 181126360 /nfs/dbraw/zinc/12/63/60/181126360.db2.gz FPCWEZKZXVWSNB-MFKMUULPSA-N 0 0 245.713 3.316 10 30 BGEERN N#Cc1ccc(N[C@@H]2CCC[C@H]2C#N)cc1Cl ZINC000054824843 181125091 /nfs/dbraw/zinc/12/50/91/181125091.db2.gz FPCWEZKZXVWSNB-GXFFZTMASA-N 0 0 245.713 3.316 10 30 BGEERN N#Cc1ccc(N[C@H]2CCC[C@H]2C#N)cc1Cl ZINC000054824844 181126504 /nfs/dbraw/zinc/12/65/04/181126504.db2.gz FPCWEZKZXVWSNB-GWCFXTLKSA-N 0 0 245.713 3.316 10 30 BGEERN N#Cc1c(F)cccc1N[C@@H]1CCCC[C@@H]1C#N ZINC000054825345 344457182 /nfs/dbraw/zinc/45/71/82/344457182.db2.gz VMBQFCKIUBLPIA-ZWNOBZJWSA-N 0 0 243.285 3.192 10 30 BGEERN N#Cc1c(F)cccc1N[C@H]1CCCC[C@@H]1C#N ZINC000054825346 344457162 /nfs/dbraw/zinc/45/71/62/344457162.db2.gz VMBQFCKIUBLPIA-MFKMUULPSA-N 0 0 243.285 3.192 10 30 BGEERN N#Cc1c(F)cccc1N[C@@H]1CCCC[C@H]1C#N ZINC000054825347 344456946 /nfs/dbraw/zinc/45/69/46/344456946.db2.gz VMBQFCKIUBLPIA-GXFFZTMASA-N 0 0 243.285 3.192 10 30 BGEERN N#Cc1c(F)cccc1N[C@H]1CCCC[C@H]1C#N ZINC000054825348 344457115 /nfs/dbraw/zinc/45/71/15/344457115.db2.gz VMBQFCKIUBLPIA-GWCFXTLKSA-N 0 0 243.285 3.192 10 30 BGEERN CC(C)CCC[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000054826021 344471733 /nfs/dbraw/zinc/47/17/33/344471733.db2.gz SVCGRIYTXHPHNO-CHWSQXEVSA-N 0 0 208.349 3.095 10 30 BGEERN CC(C)CCC[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000054826022 344471908 /nfs/dbraw/zinc/47/19/08/344471908.db2.gz SVCGRIYTXHPHNO-OLZOCXBDSA-N 0 0 208.349 3.095 10 30 BGEERN CC(C)CCC[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000054826023 344471648 /nfs/dbraw/zinc/47/16/48/344471648.db2.gz SVCGRIYTXHPHNO-QWHCGFSZSA-N 0 0 208.349 3.095 10 30 BGEERN CC(C)CCC[NH2+][C@H]1CCCC[C@H]1C#N ZINC000054826024 344471804 /nfs/dbraw/zinc/47/18/04/344471804.db2.gz SVCGRIYTXHPHNO-STQMWFEESA-N 0 0 208.349 3.095 10 30 BGEERN C[C@H](N[C@@H]1CCC[C@@H]1C#N)c1ccc(F)cc1 ZINC000054826820 136372983 /nfs/dbraw/zinc/37/29/83/136372983.db2.gz KDBDKNOLTTYETR-ZKYQVNSYSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@H]1CCC[C@@H]1C#N)c1ccc(F)cc1 ZINC000054826823 136373215 /nfs/dbraw/zinc/37/32/15/136373215.db2.gz KDBDKNOLTTYETR-SUHUHFCYSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@@H]1CCC[C@@H]1C#N)c1ccccc1F ZINC000054826978 387830544 /nfs/dbraw/zinc/83/05/44/387830544.db2.gz NMFJCRUDFHMSLC-MISXGVKJSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@H]1CCC[C@@H]1C#N)c1ccccc1F ZINC000054826982 387830324 /nfs/dbraw/zinc/83/03/24/387830324.db2.gz NMFJCRUDFHMSLC-WDMOLILDSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@@H]1CCC[C@@H]1C#N)c1cccc(F)c1 ZINC000054826999 136372981 /nfs/dbraw/zinc/37/29/81/136372981.db2.gz KQXCMMMGCIWIHU-ZKYQVNSYSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@H]1CCC[C@@H]1C#N)c1cccc(F)c1 ZINC000054827003 136373194 /nfs/dbraw/zinc/37/31/94/136373194.db2.gz KQXCMMMGCIWIHU-SUHUHFCYSA-N 0 0 232.302 3.169 10 30 BGEERN COc1ccc(N[C@@H]2CCC[C@@H]2C#N)cc1C ZINC000054827025 175154155 /nfs/dbraw/zinc/15/41/55/175154155.db2.gz SPTKYCAUCXGQEA-DGCLKSJQSA-N 0 0 230.311 3.108 10 30 BGEERN COc1ccc(N[C@H]2CCC[C@@H]2C#N)cc1C ZINC000054827027 175155696 /nfs/dbraw/zinc/15/56/96/175155696.db2.gz SPTKYCAUCXGQEA-YPMHNXCESA-N 0 0 230.311 3.108 10 30 BGEERN COc1ccc(N[C@@H]2CCC[C@H]2C#N)cc1C ZINC000054827028 175153722 /nfs/dbraw/zinc/15/37/22/175153722.db2.gz SPTKYCAUCXGQEA-WCQYABFASA-N 0 0 230.311 3.108 10 30 BGEERN COc1ccc(N[C@H]2CCC[C@H]2C#N)cc1C ZINC000054827029 175155463 /nfs/dbraw/zinc/15/54/63/175155463.db2.gz SPTKYCAUCXGQEA-AAEUAGOBSA-N 0 0 230.311 3.108 10 30 BGEERN Cc1cc([C@@H](C)N[C@@H]2CCC[C@@H]2C#N)c(C)o1 ZINC000054827928 178230703 /nfs/dbraw/zinc/23/07/03/178230703.db2.gz CGNBITCREQCGJR-MPKXVKKWSA-N 0 0 232.327 3.239 10 30 BGEERN Cc1cc([C@H](C)N[C@@H]2CCC[C@@H]2C#N)c(C)o1 ZINC000054827930 178253522 /nfs/dbraw/zinc/25/35/22/178253522.db2.gz CGNBITCREQCGJR-ZKYQVNSYSA-N 0 0 232.327 3.239 10 30 BGEERN Cc1cc([C@@H](C)N[C@H]2CCC[C@@H]2C#N)c(C)o1 ZINC000054827933 178232199 /nfs/dbraw/zinc/23/21/99/178232199.db2.gz CGNBITCREQCGJR-QKCSRTOESA-N 0 0 232.327 3.239 10 30 BGEERN Cc1cc([C@H](C)N[C@H]2CCC[C@@H]2C#N)c(C)o1 ZINC000054827935 178258838 /nfs/dbraw/zinc/25/88/38/178258838.db2.gz CGNBITCREQCGJR-SUHUHFCYSA-N 0 0 232.327 3.239 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1cccc(Cl)c1 ZINC000054829974 136373200 /nfs/dbraw/zinc/37/32/00/136373200.db2.gz OOOKDFFLMBFAAY-DGCLKSJQSA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1cccc(Cl)c1 ZINC000054829977 136372933 /nfs/dbraw/zinc/37/29/33/136372933.db2.gz OOOKDFFLMBFAAY-YPMHNXCESA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1cccc(Cl)c1 ZINC000054829979 136373121 /nfs/dbraw/zinc/37/31/21/136373121.db2.gz OOOKDFFLMBFAAY-WCQYABFASA-N 0 0 234.730 3.122 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1cccc(Cl)c1 ZINC000054829982 136373166 /nfs/dbraw/zinc/37/31/66/136373166.db2.gz OOOKDFFLMBFAAY-AAEUAGOBSA-N 0 0 234.730 3.122 10 30 BGEERN CC(C)C/C(=C\c1ccc(C#N)cc1)[N+](=O)[O-] ZINC000054929643 166743072 /nfs/dbraw/zinc/74/30/72/166743072.db2.gz LEXZVNOCTYZMBK-MDWZMJQESA-N 0 0 230.267 3.222 10 30 BGEERN N#Cc1ccc(Oc2cc(F)cc(F)c2)c(N)c1 ZINC000054931931 181129102 /nfs/dbraw/zinc/12/91/02/181129102.db2.gz UPUSGACFBYGGCB-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1cc(N)ccc1Oc1cc(F)cc(F)c1 ZINC000054931955 369115797 /nfs/dbraw/zinc/11/57/97/369115797.db2.gz AKDXBEHPIYBDFM-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1ccc(-n2cc(-c3ccccc3)cn2)cc1 ZINC000054937798 181096243 /nfs/dbraw/zinc/09/62/43/181096243.db2.gz DBKUMVRZMQUOBV-UHFFFAOYSA-N 0 0 245.285 3.411 10 30 BGEERN N#Cc1ccccc1-n1cc(-c2ccccc2)cn1 ZINC000054961354 369088379 /nfs/dbraw/zinc/08/83/79/369088379.db2.gz NNXDUSFOOHUDIB-UHFFFAOYSA-N 0 0 245.285 3.411 10 30 BGEERN N#CCCCCn1cc(-c2ccccc2)cn1 ZINC000054961395 188300726 /nfs/dbraw/zinc/30/07/26/188300726.db2.gz ZPVHFQWMCNIFFK-UHFFFAOYSA-N 0 0 225.295 3.244 10 30 BGEERN CCN[C@](C)(C#N)CSCc1ccccc1C ZINC000054964658 170170655 /nfs/dbraw/zinc/17/06/55/170170655.db2.gz RFEBASHSQMXMIV-CQSZACIVSA-N 0 0 248.395 3.120 10 30 BGEERN CCN[C@@](C)(C#N)CSCc1ccccc1C ZINC000054964659 170154854 /nfs/dbraw/zinc/15/48/54/170154854.db2.gz RFEBASHSQMXMIV-AWEZNQCLSA-N 0 0 248.395 3.120 10 30 BGEERN N#CC[C@H](NCc1ccccc1)c1ccccc1 ZINC000055014897 181045730 /nfs/dbraw/zinc/04/57/30/181045730.db2.gz JHUHDEPVJUFDDM-INIZCTEOSA-N 0 0 236.318 3.431 10 30 BGEERN N#CC[C@@H](NCc1ccccc1)c1ccccc1 ZINC000055014899 181045271 /nfs/dbraw/zinc/04/52/71/181045271.db2.gz JHUHDEPVJUFDDM-MRXNPFEDSA-N 0 0 236.318 3.431 10 30 BGEERN N#CC[C@@H](NCCc1ccco1)c1ccccc1 ZINC000055017485 181045113 /nfs/dbraw/zinc/04/51/13/181045113.db2.gz KEKVTVAVWUCKKS-OAHLLOKOSA-N 0 0 240.306 3.067 10 30 BGEERN N#CC[C@H](NCCc1ccco1)c1ccccc1 ZINC000055017493 181045796 /nfs/dbraw/zinc/04/57/96/181045796.db2.gz KEKVTVAVWUCKKS-HNNXBMFYSA-N 0 0 240.306 3.067 10 30 BGEERN CC1(C)C[C@@H]1N[C@@H](CC#N)c1ccccc1 ZINC000055018812 187272002 /nfs/dbraw/zinc/27/20/02/187272002.db2.gz BHBWNRJGYQPOQB-STQMWFEESA-N 0 0 214.312 3.029 10 30 BGEERN N#CC[C@@H](Oc1cccc(N)c1)c1ccccc1 ZINC000055019693 181045103 /nfs/dbraw/zinc/04/51/03/181045103.db2.gz WGVYFMBMKSAVQG-OAHLLOKOSA-N 0 0 238.290 3.303 10 30 BGEERN N#CC[C@H](Oc1cccc(N)c1)c1ccccc1 ZINC000055019695 181045764 /nfs/dbraw/zinc/04/57/64/181045764.db2.gz WGVYFMBMKSAVQG-HNNXBMFYSA-N 0 0 238.290 3.303 10 30 BGEERN CC1CCN([C@@H](CC#N)c2ccccc2)CC1 ZINC000055019891 168185723 /nfs/dbraw/zinc/18/57/23/168185723.db2.gz VCBFDUSWDQTFOJ-HNNXBMFYSA-N 0 0 228.339 3.373 10 30 BGEERN CC1CCN([C@H](CC#N)c2ccccc2)CC1 ZINC000055019893 168187092 /nfs/dbraw/zinc/18/70/92/168187092.db2.gz VCBFDUSWDQTFOJ-OAHLLOKOSA-N 0 0 228.339 3.373 10 30 BGEERN C[C@H]1CCC[N@@H+]1[C@@H](CC#N)c1ccccc1 ZINC000055020242 177112310 /nfs/dbraw/zinc/11/23/10/177112310.db2.gz QPRBTMLQHNKFKN-JSGCOSHPSA-N 0 0 214.312 3.126 10 30 BGEERN Cc1nn([C@@H](CC#N)c2ccccc2)c(C)c1C ZINC000055020895 180392147 /nfs/dbraw/zinc/39/21/47/180392147.db2.gz MBMUEBJUZJHFOW-HNNXBMFYSA-N 0 0 239.322 3.311 10 30 BGEERN Cc1nn([C@H](CC#N)c2ccccc2)c(C)c1C ZINC000055020897 180393410 /nfs/dbraw/zinc/39/34/10/180393410.db2.gz MBMUEBJUZJHFOW-OAHLLOKOSA-N 0 0 239.322 3.311 10 30 BGEERN N#CC[C@@H](Sc1nncs1)c1ccccc1 ZINC000055022508 181044966 /nfs/dbraw/zinc/04/49/66/181044966.db2.gz TYMYEGRDCJFWPH-SNVBAGLBSA-N 0 0 247.348 3.285 10 30 BGEERN N#CC[C@H](Sc1nncs1)c1ccccc1 ZINC000055022510 181046229 /nfs/dbraw/zinc/04/62/29/181046229.db2.gz TYMYEGRDCJFWPH-JTQLQIEISA-N 0 0 247.348 3.285 10 30 BGEERN COCCS[C@@H](CC#N)c1ccccc1 ZINC000055022696 174376244 /nfs/dbraw/zinc/37/62/44/174376244.db2.gz VFUSEAWQYCIDBF-LBPRGKRZSA-N 0 0 221.325 3.021 10 30 BGEERN COCCS[C@H](CC#N)c1ccccc1 ZINC000055022697 174376119 /nfs/dbraw/zinc/37/61/19/174376119.db2.gz VFUSEAWQYCIDBF-GFCCVEGCSA-N 0 0 221.325 3.021 10 30 BGEERN C=CCC(=O)N(C)CCSc1ccc(C)cc1 ZINC000055053142 188048249 /nfs/dbraw/zinc/04/82/49/188048249.db2.gz JGGJDQYDTGFBQH-UHFFFAOYSA-N 0 0 249.379 3.122 10 30 BGEERN N#Cc1cccnc1Nc1cnc2ccccc2c1 ZINC000055142460 181154314 /nfs/dbraw/zinc/15/43/14/181154314.db2.gz MYDLXZBYCOHPRZ-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN Cc1cccc([C@@H](C#N)C(=O)c2ccccc2)c1 ZINC000055332275 179176497 /nfs/dbraw/zinc/17/64/97/179176497.db2.gz YZCMJAUXBWOQGW-OAHLLOKOSA-N 0 0 235.286 3.485 10 30 BGEERN Cc1cccc([C@H](C#N)C(=O)c2ccccc2)c1 ZINC000055332276 179191334 /nfs/dbraw/zinc/19/13/34/179191334.db2.gz YZCMJAUXBWOQGW-HNNXBMFYSA-N 0 0 235.286 3.485 10 30 BGEERN Cc1ccc([C@@H](C#N)C(=O)c2ccco2)cc1 ZINC000055333163 178830865 /nfs/dbraw/zinc/83/08/65/178830865.db2.gz ALDSDWVVIZSGIY-GFCCVEGCSA-N 0 0 225.247 3.078 10 30 BGEERN Cc1ccoc1C(=O)[C@H](C#N)c1ccc(C)cc1 ZINC000055333301 178830015 /nfs/dbraw/zinc/83/00/15/178830015.db2.gz XOPCIZFZXZETJM-CYBMUJFWSA-N 0 0 239.274 3.387 10 30 BGEERN Cc1ccoc1C(=O)[C@@H](C#N)c1ccc(C)cc1 ZINC000055333303 178881704 /nfs/dbraw/zinc/88/17/04/178881704.db2.gz XOPCIZFZXZETJM-ZDUSSCGKSA-N 0 0 239.274 3.387 10 30 BGEERN C=C(C)CNc1ccc(C#N)c(Cl)c1 ZINC000055351922 353353804 /nfs/dbraw/zinc/35/38/04/353353804.db2.gz AJVODGUINKQQBC-UHFFFAOYSA-N 0 0 206.676 3.200 10 30 BGEERN C=CCc1c(CC)ccc2c(C)cc(=O)oc21 ZINC000057312129 187708279 /nfs/dbraw/zinc/70/82/79/187708279.db2.gz VSCBJUJQPIONIP-UHFFFAOYSA-N 0 0 228.291 3.392 10 30 BGEERN Cc1cc(Cl)nc(Nc2ccc(C#N)cc2)n1 ZINC000057331016 178071031 /nfs/dbraw/zinc/07/10/31/178071031.db2.gz VPHCQGQSXFOOLL-UHFFFAOYSA-N 0 0 244.685 3.054 10 30 BGEERN CC(C)Oc1ccc(F)cc1CS ZINC000057340307 519780018 /nfs/dbraw/zinc/78/00/18/519780018.db2.gz VGUOOLHEHDHANX-UHFFFAOYSA-N 0 0 200.278 3.043 10 30 BGEERN CCCn1c2ccccc2nc1N=[N+]=[N-] ZINC000057351670 521639600 /nfs/dbraw/zinc/63/96/00/521639600.db2.gz IKUVPLJMSNHUEA-UHFFFAOYSA-N 0 0 201.233 3.388 10 30 BGEERN O=CC1(c2ccc(F)cc2)CCCCC1 ZINC000057493911 384948918 /nfs/dbraw/zinc/94/89/18/384948918.db2.gz BQEJQDRWCKAEAR-UHFFFAOYSA-N 0 0 206.260 3.227 10 30 BGEERN Cc1cc(C)c(C(=O)CCS)c(C)c1 ZINC000057495581 177839958 /nfs/dbraw/zinc/83/99/58/177839958.db2.gz PYNIRVQVUFLLEQ-UHFFFAOYSA-N 0 0 208.326 3.114 10 30 BGEERN Cc1cc(C)c(C)c(C(=O)CS)c1C ZINC000057495583 177852923 /nfs/dbraw/zinc/85/29/23/177852923.db2.gz NKIWGKMYPIJFKJ-UHFFFAOYSA-N 0 0 208.326 3.033 10 30 BGEERN O=CC1(c2ccccc2Cl)CCCC1 ZINC000057495614 182849388 /nfs/dbraw/zinc/84/93/88/182849388.db2.gz JFXYIPYQVNFRRR-UHFFFAOYSA-N 0 0 208.688 3.351 10 30 BGEERN O=CC1(c2ccc(Cl)cc2)CCCC1 ZINC000057495619 182849667 /nfs/dbraw/zinc/84/96/67/182849667.db2.gz UTOAJPCXCJNPNA-UHFFFAOYSA-N 0 0 208.688 3.351 10 30 BGEERN Cc1ccc(NC(C)(C)C#N)cc1Cl ZINC000057495645 188126571 /nfs/dbraw/zinc/12/65/71/188126571.db2.gz ZVLORKKBBUZBSM-UHFFFAOYSA-N 0 0 208.692 3.363 10 30 BGEERN SCc1csc(-c2cccs2)n1 ZINC000057496911 183315855 /nfs/dbraw/zinc/31/58/55/183315855.db2.gz REETUGHKDLKWEO-UHFFFAOYSA-N 0 0 213.352 3.301 10 30 BGEERN Fc1ccccc1-c1nc(CS)cs1 ZINC000057517062 181009486 /nfs/dbraw/zinc/00/94/86/181009486.db2.gz FNRZTDOPPTUPRQ-UHFFFAOYSA-N 0 0 225.313 3.379 10 30 BGEERN Fc1ccc(-c2nc(CS)cs2)cc1 ZINC000057517064 180958247 /nfs/dbraw/zinc/95/82/47/180958247.db2.gz CTQHGNWKSFXWPV-UHFFFAOYSA-N 0 0 225.313 3.379 10 30 BGEERN C[C@@H](C#N)Nc1ccc(N2CCCCC2)cc1 ZINC000057518297 132365782 /nfs/dbraw/zinc/36/57/82/132365782.db2.gz DEOITLLVHNJTEP-LBPRGKRZSA-N 0 0 229.327 3.001 10 30 BGEERN C[C@H](C#N)Nc1ccc(N2CCCCC2)cc1 ZINC000057518299 132365956 /nfs/dbraw/zinc/36/59/56/132365956.db2.gz DEOITLLVHNJTEP-GFCCVEGCSA-N 0 0 229.327 3.001 10 30 BGEERN CC(C)(C#N)c1ccc(Br)s1 ZINC000057518419 166502797 /nfs/dbraw/zinc/50/27/97/166502797.db2.gz PHZOSOHIMGHDDI-UHFFFAOYSA-N 0 0 230.130 3.312 10 30 BGEERN SCCCc1ccc(Br)cc1 ZINC000057519092 187272915 /nfs/dbraw/zinc/27/29/15/187272915.db2.gz NABGVWFAUWKJCR-UHFFFAOYSA-N 0 0 231.158 3.312 10 30 BGEERN CN(C(=O)OC(C)(C)C)C1(C#N)CCCCC1 ZINC000057529455 172324169 /nfs/dbraw/zinc/32/41/69/172324169.db2.gz BRJNYJCLLLOASY-UHFFFAOYSA-N 0 0 238.331 3.080 10 30 BGEERN Cc1ccc(N[C@@H](C)C#N)cc1Br ZINC000057529592 178769616 /nfs/dbraw/zinc/76/96/16/178769616.db2.gz QTMCSOADSYBTJC-QMMMGPOBSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1ccc(N[C@H](C)C#N)cc1Br ZINC000057529593 178775375 /nfs/dbraw/zinc/77/53/75/178775375.db2.gz QTMCSOADSYBTJC-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN CCCc1nc2ccccc2n1C[C@@H](C)C#N ZINC000057798963 169595077 /nfs/dbraw/zinc/59/50/77/169595077.db2.gz OHBLQMNJYUVTAF-NSHDSACASA-N 0 0 227.311 3.148 10 30 BGEERN CCc1ccc(-c2cc(CS)no2)cc1 ZINC000057939619 640651322 /nfs/dbraw/zinc/65/13/22/640651322.db2.gz HGELESGTNJWHHX-UHFFFAOYSA-N 0 0 219.309 3.334 10 30 BGEERN Cc1ccc(-c2cc(CS)no2)cc1C ZINC000057939621 640651298 /nfs/dbraw/zinc/65/12/98/640651298.db2.gz YTUAHDGOPWOXMB-UHFFFAOYSA-N 0 0 219.309 3.388 10 30 BGEERN Cc1ccc(C)c(-c2cc(CS)no2)c1 ZINC000057939622 640650906 /nfs/dbraw/zinc/65/09/06/640650906.db2.gz FCXCOYXLUVUIAK-UHFFFAOYSA-N 0 0 219.309 3.388 10 30 BGEERN Cc1ccc(-c2cc(CS)no2)c(C)c1 ZINC000057939623 640649654 /nfs/dbraw/zinc/64/96/54/640649654.db2.gz LCVIZRDIEBXYSD-UHFFFAOYSA-N 0 0 219.309 3.388 10 30 BGEERN SCc1cc(-c2ccc(Cl)cc2)on1 ZINC000057953103 183315976 /nfs/dbraw/zinc/31/59/76/183315976.db2.gz LIXVFBXIKFRRIX-UHFFFAOYSA-N 0 0 225.700 3.425 10 30 BGEERN Fc1ccc(F)c(-c2cc(CS)no2)c1 ZINC000057953206 640653008 /nfs/dbraw/zinc/65/30/08/640653008.db2.gz JZPZTDLZYVEIOX-UHFFFAOYSA-N 0 0 227.235 3.050 10 30 BGEERN Fc1ccc(-c2cc(CS)no2)cc1F ZINC000057953207 640652332 /nfs/dbraw/zinc/65/23/32/640652332.db2.gz DESWYTDYEOIDER-UHFFFAOYSA-N 0 0 227.235 3.050 10 30 BGEERN SCc1cc(-c2ccc(Cl)s2)on1 ZINC000057953561 183316104 /nfs/dbraw/zinc/31/61/04/183316104.db2.gz JQHGIHCUVOOHNG-UHFFFAOYSA-N 0 0 231.729 3.486 10 30 BGEERN COc1ccc(C)cc1-c1cc(CS)no1 ZINC000057954504 640653140 /nfs/dbraw/zinc/65/31/40/640653140.db2.gz KYXPRXBUZATMJN-UHFFFAOYSA-N 0 0 235.308 3.088 10 30 BGEERN CCOc1ccc(-c2cc(CS)no2)cc1 ZINC000057954506 640652002 /nfs/dbraw/zinc/65/20/02/640652002.db2.gz IZCZZYNEPSQKGO-UHFFFAOYSA-N 0 0 235.308 3.170 10 30 BGEERN COc1ccc2ccccc2c1/C=C/C(C)=O ZINC000058001477 175226078 /nfs/dbraw/zinc/22/60/78/175226078.db2.gz CPOKBJTUMGMLRL-VQHVLOKHSA-N 0 0 226.275 3.451 10 30 BGEERN CCCOc1cc(/C=C/C(C)=O)ccc1OC ZINC000058001984 169313768 /nfs/dbraw/zinc/31/37/68/169313768.db2.gz COKNWRJKUYILQQ-AATRIKPKSA-N 0 0 234.295 3.086 10 30 BGEERN CCCOc1cccc(/C=C/C(C)=O)c1 ZINC000058002550 169324266 /nfs/dbraw/zinc/32/42/66/169324266.db2.gz HZUUXONNHPLLSG-BQYQJAHWSA-N 0 0 204.269 3.078 10 30 BGEERN CC(=O)/C=C/c1ccccc1OC(C)C ZINC000058002552 187320176 /nfs/dbraw/zinc/32/01/76/187320176.db2.gz AUBDNRVCRMORDX-CMDGGOBGSA-N 0 0 204.269 3.076 10 30 BGEERN CCC(=O)c1ccc(-c2ccc(C#N)n2C)cc1 ZINC000058534200 168255091 /nfs/dbraw/zinc/25/50/91/168255091.db2.gz VGBJCCQABWMSBU-UHFFFAOYSA-N 0 0 238.290 3.156 10 30 BGEERN CCCCCCCCc1cc2c[nH]c(=O)nc2o1 ZINC000058563957 188302019 /nfs/dbraw/zinc/30/20/19/188302019.db2.gz QSJZVAZRTPZMEQ-UHFFFAOYSA-N 0 0 248.326 3.419 10 30 BGEERN CC[C@@H](O)c1ccc(-c2ccc(C#N)n2C)cc1 ZINC000058582151 170938135 /nfs/dbraw/zinc/93/81/35/170938135.db2.gz NNRGZBIPZOXVLB-OAHLLOKOSA-N 0 0 240.306 3.007 10 30 BGEERN C=C1C[C@]2(CCC[C@@H]3CCCC[C@H]32)OC1=O ZINC000058603722 368334140 /nfs/dbraw/zinc/33/41/40/368334140.db2.gz KOTLLZYPSLHIEH-SCRDCRAPSA-N 0 0 220.312 3.219 10 30 BGEERN N#CCCCNc1ccc(N2CCCCC2)cc1 ZINC000058798401 132368448 /nfs/dbraw/zinc/36/84/48/132368448.db2.gz HXSABKXGTSUDFD-UHFFFAOYSA-N 0 0 243.354 3.393 10 30 BGEERN N#Cc1cc(F)ccc1Oc1ccccc1 ZINC000058825002 181088227 /nfs/dbraw/zinc/08/82/27/181088227.db2.gz MJIYCTRXLUPTCE-UHFFFAOYSA-N 0 0 213.211 3.490 10 30 BGEERN Nc1cccc(/C=C/C(=O)c2ccc(F)cc2)c1 ZINC000058826021 385028259 /nfs/dbraw/zinc/02/82/59/385028259.db2.gz LMFHMHPNYCRCCI-RUDMXATFSA-N 0 0 241.265 3.304 10 30 BGEERN CCNC1=CC(=O)C[C@H](c2ccc(Cl)cc2)C1 ZINC000058836391 170108224 /nfs/dbraw/zinc/10/82/24/170108224.db2.gz PRRXRDBYOKQIGU-LLVKDONJSA-N 0 0 249.741 3.280 10 30 BGEERN CCNC1=CC(=O)C[C@@H](c2ccc(Cl)cc2)C1 ZINC000058836393 170108644 /nfs/dbraw/zinc/10/86/44/170108644.db2.gz PRRXRDBYOKQIGU-NSHDSACASA-N 0 0 249.741 3.280 10 30 BGEERN COc1cccc(/C=N/c2ccccc2O)c1 ZINC000058866680 175241805 /nfs/dbraw/zinc/24/18/05/175241805.db2.gz OJSLTCIQANRIRF-XNTDXEJSSA-N 0 0 227.263 3.151 10 30 BGEERN CC(C)(C)OC(=O)NCCCCCCCC=O ZINC000059025805 349197737 /nfs/dbraw/zinc/19/77/37/349197737.db2.gz NJXIJKXUFFXDMC-UHFFFAOYSA-N 0 0 243.347 3.051 10 30 BGEERN CCCCCCCC(=O)OCOC(=O)CCC ZINC000059043582 368411918 /nfs/dbraw/zinc/41/19/18/368411918.db2.gz POSXGLRSYWUWNB-UHFFFAOYSA-N 0 0 244.331 3.191 10 30 BGEERN CCCCCCCCOc1ncccc1N ZINC000059082913 349202750 /nfs/dbraw/zinc/20/27/50/349202750.db2.gz JDGHULMSPHVDNK-UHFFFAOYSA-N 0 0 222.332 3.403 10 30 BGEERN N#Cc1cccc2cc(-c3ccccc3)c[n+]([O-])c12 ZINC000059085837 343705406 /nfs/dbraw/zinc/70/54/06/343705406.db2.gz ARCSJAQPZPXVIM-UHFFFAOYSA-N 0 0 246.269 3.012 10 30 BGEERN CCCCCCCCC[NH2+]CCCC(=O)[O-] ZINC000059089300 168651411 /nfs/dbraw/zinc/65/14/11/168651411.db2.gz LSOPIVFADVIURX-UHFFFAOYSA-N 0 0 229.364 3.191 10 30 BGEERN N#Cc1ccc(/N=C(\Cl)C(F)(F)F)cc1 ZINC000059098423 191000502 /nfs/dbraw/zinc/00/05/02/191000502.db2.gz IGYBENMMHHHAGQ-NVNXTCNLSA-N 0 0 232.592 3.389 10 30 BGEERN C=C=C(CC=C)P(=O)(OCC)OCC ZINC000059110393 343705669 /nfs/dbraw/zinc/70/56/69/343705669.db2.gz KEMIZWYGMFIPSV-UHFFFAOYSA-N 0 0 216.217 3.497 10 30 BGEERN CC[C@@]12CCC(=O)C=C1CCc1cc(O)ccc12 ZINC000059242398 350116925 /nfs/dbraw/zinc/11/69/25/350116925.db2.gz MDIPZRFCKZQVTI-MRXNPFEDSA-N 0 0 242.318 3.276 10 30 BGEERN C=CCC[C@@H](O)CCc1cc(F)ccc1OC ZINC000059242691 347228154 /nfs/dbraw/zinc/22/81/54/347228154.db2.gz CZTCDDFRDBNKCZ-CYBMUJFWSA-N 0 0 238.302 3.094 10 30 BGEERN C=CCC[C@H](O)CCc1cc(F)ccc1OC ZINC000059242692 347228254 /nfs/dbraw/zinc/22/82/54/347228254.db2.gz CZTCDDFRDBNKCZ-ZDUSSCGKSA-N 0 0 238.302 3.094 10 30 BGEERN C=C[C@H](C)Nc1ccccc1Br ZINC000059245749 372154740 /nfs/dbraw/zinc/15/47/40/372154740.db2.gz ACKLLMVGJRVCFZ-QMMMGPOBSA-N 0 0 226.117 3.436 10 30 BGEERN C=C[C@@H](C)Nc1ccccc1Br ZINC000059245750 372153525 /nfs/dbraw/zinc/15/35/25/372153525.db2.gz ACKLLMVGJRVCFZ-MRVPVSSYSA-N 0 0 226.117 3.436 10 30 BGEERN COc1ccc(C#Cc2ccccc2)cc1OC ZINC000059299710 372159170 /nfs/dbraw/zinc/15/91/70/372159170.db2.gz UAZLEDQXHJUKLD-UHFFFAOYSA-N 0 0 238.286 3.104 10 30 BGEERN C=C(C)Cc1cccc(Br)c1O ZINC000059398156 372177615 /nfs/dbraw/zinc/17/76/15/372177615.db2.gz NWCFGZMCXXIIPN-UHFFFAOYSA-N 0 0 227.101 3.273 10 30 BGEERN C[C@@H](/N=C/C(F)(F)F)c1ccccc1 ZINC000059581906 349223505 /nfs/dbraw/zinc/22/35/05/349223505.db2.gz QNHOYNWFGIPENM-WPIAHNSYSA-N 0 0 201.191 3.381 10 30 BGEERN CCO/C=C/C(=O)c1ccccc1C(F)(F)F ZINC000059633498 170179570 /nfs/dbraw/zinc/17/95/70/170179570.db2.gz AHIQQAKRMHOHRV-BQYQJAHWSA-N 0 0 244.212 3.438 10 30 BGEERN Cc1ccc(NCc2cccc(C#N)c2)cc1O ZINC000059636738 178764144 /nfs/dbraw/zinc/76/41/44/178764144.db2.gz GQPURZKHXAGTSX-UHFFFAOYSA-N 0 0 238.290 3.184 10 30 BGEERN C=C[C@H](O)c1ccc(Cl)cc1Cl ZINC000059658057 342852756 /nfs/dbraw/zinc/85/27/56/342852756.db2.gz UUMBXPJZRHKLJX-VIFPVBQESA-N 0 0 203.068 3.213 10 30 BGEERN C=C[C@@H](O)c1ccc(Cl)cc1Cl ZINC000059658059 342852766 /nfs/dbraw/zinc/85/27/66/342852766.db2.gz UUMBXPJZRHKLJX-SECBINFHSA-N 0 0 203.068 3.213 10 30 BGEERN N#Cc1cccc(Oc2cccc(F)c2)c1 ZINC000059679548 342853661 /nfs/dbraw/zinc/85/36/61/342853661.db2.gz FKKLQDCPVNWOBY-UHFFFAOYSA-N 0 0 213.211 3.490 10 30 BGEERN N#CCc1c(F)ccc(C(F)(F)F)c1F ZINC000059699568 342855098 /nfs/dbraw/zinc/85/50/98/342855098.db2.gz UNXYURGFCFLVNK-UHFFFAOYSA-N 0 0 221.128 3.050 10 30 BGEERN N#C[C@@H](F)c1ccc(C(F)(F)F)cc1 ZINC000059699578 368379377 /nfs/dbraw/zinc/37/93/77/368379377.db2.gz XQRGQOVRUPVKJS-MRVPVSSYSA-N 0 0 203.138 3.240 10 30 BGEERN N#C[C@H](F)c1ccc(C(F)(F)F)cc1 ZINC000059699579 368379110 /nfs/dbraw/zinc/37/91/10/368379110.db2.gz XQRGQOVRUPVKJS-QMMMGPOBSA-N 0 0 203.138 3.240 10 30 BGEERN COc1cc(C#N)ccc1-c1ccccc1 ZINC000059756787 174942607 /nfs/dbraw/zinc/94/26/07/174942607.db2.gz CHXGYDBFZUPFDU-UHFFFAOYSA-N 0 0 209.248 3.234 10 30 BGEERN CCCCCCCCCCNC(=O)NCC ZINC000059894980 349256131 /nfs/dbraw/zinc/25/61/31/349256131.db2.gz QAPYEUPQFSRARS-UHFFFAOYSA-N 0 0 228.380 3.446 10 30 BGEERN CCCCCCCCCCOC(=O)NC ZINC000059895150 349256160 /nfs/dbraw/zinc/25/61/60/349256160.db2.gz BGILCZPKYGSHNZ-UHFFFAOYSA-N 0 0 215.337 3.483 10 30 BGEERN Cc1cc(CCC=O)cc(C(C)(C)C)c1 ZINC000060122658 385068376 /nfs/dbraw/zinc/06/83/76/385068376.db2.gz YYMDVFBICNBATN-UHFFFAOYSA-N 0 0 204.313 3.424 10 30 BGEERN Cc1ccc(C(C)(C)C)cc1CCC=O ZINC000060122665 385068566 /nfs/dbraw/zinc/06/85/66/385068566.db2.gz YUYUJWKGYWRXPT-UHFFFAOYSA-N 0 0 204.313 3.424 10 30 BGEERN C#CCCc1ccc(Br)cc1 ZINC000060224941 166152170 /nfs/dbraw/zinc/15/21/70/166152170.db2.gz RBVRQKFWGAAQMR-UHFFFAOYSA-N 0 0 209.086 3.015 10 30 BGEERN COc1ccc(CC#N)cc1SC(F)F ZINC000060279995 187439045 /nfs/dbraw/zinc/43/90/45/187439045.db2.gz NHGAIECJUPCOOK-UHFFFAOYSA-N 0 0 229.251 3.076 10 30 BGEERN Cc1ccccc1[C@H](C)Nc1ccnc(C#N)c1 ZINC000060537907 369490880 /nfs/dbraw/zinc/49/08/80/369490880.db2.gz DOHOCQBXBINUNW-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN C=C(Cl)CNc1cc(F)c(F)cc1F ZINC000061094031 344848917 /nfs/dbraw/zinc/84/89/17/344848917.db2.gz BQYVOKGROSXJSJ-UHFFFAOYSA-N 0 0 221.609 3.268 10 30 BGEERN N#Cc1cccnc1Nc1cc(F)c(F)cc1F ZINC000061094467 181153869 /nfs/dbraw/zinc/15/38/69/181153869.db2.gz QWSCUEIVABYKGI-UHFFFAOYSA-N 0 0 249.195 3.114 10 30 BGEERN C=C(Br)CNc1ccc(F)c(C)c1 ZINC000061097162 343722531 /nfs/dbraw/zinc/72/25/31/343722531.db2.gz WVGNPLPPOWYDPB-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN Cc1cc(Nc2ccc(C#N)cc2N)ccc1F ZINC000061115516 178191841 /nfs/dbraw/zinc/19/18/41/178191841.db2.gz GFMJOCLRFVQBRL-UHFFFAOYSA-N 0 0 241.269 3.332 10 30 BGEERN N#Cc1ccc(Nc2cc(F)cc(F)c2F)nc1 ZINC000061119684 181126319 /nfs/dbraw/zinc/12/63/19/181126319.db2.gz XNWNIXSVCAFDEF-UHFFFAOYSA-N 0 0 249.195 3.114 10 30 BGEERN N#Cc1ccc(Nc2cc(F)c(F)c(F)c2)nc1 ZINC000061119711 181126530 /nfs/dbraw/zinc/12/65/30/181126530.db2.gz ZIQVAKRBBOAFNH-UHFFFAOYSA-N 0 0 249.195 3.114 10 30 BGEERN CC[C@H](C#N)N[C@@H]1CCCc2sccc21 ZINC000061362065 171219889 /nfs/dbraw/zinc/21/98/89/171219889.db2.gz VUXRAFIEEZJIIU-MWLCHTKSSA-N 0 0 220.341 3.017 10 30 BGEERN CC[C@H](C#N)N[C@H]1CCCc2sccc21 ZINC000061362067 171219214 /nfs/dbraw/zinc/21/92/14/171219214.db2.gz VUXRAFIEEZJIIU-KOLCDFICSA-N 0 0 220.341 3.017 10 30 BGEERN COc1ccc(Nc2ncccc2C#N)c(C)c1 ZINC000061568312 175156512 /nfs/dbraw/zinc/15/65/12/175156512.db2.gz LSMSWQBJJAHMMG-UHFFFAOYSA-N 0 0 239.278 3.014 10 30 BGEERN N#Cc1cc(N[C@@H]2CCCSC2)ccc1F ZINC000061589522 181091933 /nfs/dbraw/zinc/09/19/33/181091933.db2.gz OHRKRSHLTVGHHG-LLVKDONJSA-N 0 0 236.315 3.005 10 30 BGEERN N#Cc1cc(N[C@H]2CCCSC2)ccc1F ZINC000061589523 181091987 /nfs/dbraw/zinc/09/19/87/181091987.db2.gz OHRKRSHLTVGHHG-NSHDSACASA-N 0 0 236.315 3.005 10 30 BGEERN N#C[C@@]1(Nc2ccc(F)cc2)CCCSC1 ZINC000061590341 181062341 /nfs/dbraw/zinc/06/23/41/181062341.db2.gz GQJMDXGFSMJQKW-LBPRGKRZSA-N 0 0 236.315 3.027 10 30 BGEERN N#C[C@]1(Nc2ccc(F)cc2)CCCSC1 ZINC000061590342 181071216 /nfs/dbraw/zinc/07/12/16/181071216.db2.gz GQJMDXGFSMJQKW-GFCCVEGCSA-N 0 0 236.315 3.027 10 30 BGEERN N#C[C@@]1(Nc2cccc(F)c2)CCCSC1 ZINC000061590351 181063117 /nfs/dbraw/zinc/06/31/17/181063117.db2.gz PTHHHJWAELVXAZ-LBPRGKRZSA-N 0 0 236.315 3.027 10 30 BGEERN N#C[C@]1(Nc2cccc(F)c2)CCCSC1 ZINC000061590352 181071584 /nfs/dbraw/zinc/07/15/84/181071584.db2.gz PTHHHJWAELVXAZ-GFCCVEGCSA-N 0 0 236.315 3.027 10 30 BGEERN N#C[C@@]1(Nc2ccccc2F)CCCSC1 ZINC000061590367 181062811 /nfs/dbraw/zinc/06/28/11/181062811.db2.gz QOCIWMKONVMBJT-LBPRGKRZSA-N 0 0 236.315 3.027 10 30 BGEERN N#C[C@]1(Nc2ccccc2F)CCCSC1 ZINC000061590368 181071442 /nfs/dbraw/zinc/07/14/42/181071442.db2.gz QOCIWMKONVMBJT-GFCCVEGCSA-N 0 0 236.315 3.027 10 30 BGEERN N#C[C@H](CCc1ccccc1)NC1CCCC1 ZINC000061625363 181063701 /nfs/dbraw/zinc/06/37/01/181063701.db2.gz MCNWFAWYGNURHW-HNNXBMFYSA-N 0 0 228.339 3.044 10 30 BGEERN N#C[C@@H](CCc1ccccc1)NC1CCCC1 ZINC000061625365 181054660 /nfs/dbraw/zinc/05/46/60/181054660.db2.gz MCNWFAWYGNURHW-OAHLLOKOSA-N 0 0 228.339 3.044 10 30 BGEERN N#Cc1ncccc1CNc1ccc2c(c1)CCC2 ZINC000061657000 181170554 /nfs/dbraw/zinc/17/05/54/181170554.db2.gz LOMBYVWXJBKXFR-UHFFFAOYSA-N 0 0 249.317 3.054 10 30 BGEERN Cc1ccc(NCc2cccnc2C#N)cc1C ZINC000061657036 178765444 /nfs/dbraw/zinc/76/54/44/178765444.db2.gz VNCPFBVWLYLPDP-UHFFFAOYSA-N 0 0 237.306 3.182 10 30 BGEERN Cc1cccc(NCc2cccnc2C#N)c1C ZINC000061657132 179149872 /nfs/dbraw/zinc/14/98/72/179149872.db2.gz GZQVMTYZPFZIKL-UHFFFAOYSA-N 0 0 237.306 3.182 10 30 BGEERN Cc1cc(NCc2cccnc2C#N)ccc1F ZINC000061658956 178174925 /nfs/dbraw/zinc/17/49/25/178174925.db2.gz CAPPOXZDWOUHJB-UHFFFAOYSA-N 0 0 241.269 3.013 10 30 BGEERN CC[C@H]1CCCC[C@@H]1OCc1cccnc1C#N ZINC000061664787 171610525 /nfs/dbraw/zinc/61/05/25/171610525.db2.gz FOXTXMCGJMTYMC-WFASDCNBSA-N 0 0 244.338 3.439 10 30 BGEERN CC[C@@H]1CCCC[C@H]1OCc1cccnc1C#N ZINC000061664788 170971828 /nfs/dbraw/zinc/97/18/28/170971828.db2.gz FOXTXMCGJMTYMC-IUODEOHRSA-N 0 0 244.338 3.439 10 30 BGEERN CC[C@H]1CCCC[C@H]1OCc1cccnc1C#N ZINC000061664789 171612961 /nfs/dbraw/zinc/61/29/61/171612961.db2.gz FOXTXMCGJMTYMC-SWLSCSKDSA-N 0 0 244.338 3.439 10 30 BGEERN N#Cc1ncccc1CSCc1ccccc1 ZINC000061664985 181170889 /nfs/dbraw/zinc/17/08/89/181170889.db2.gz FHCMUGDIYUJZRU-UHFFFAOYSA-N 0 0 240.331 3.387 10 30 BGEERN N#Cc1ncccc1CSc1ccc(F)cc1 ZINC000061664998 181170792 /nfs/dbraw/zinc/17/07/92/181170792.db2.gz UKRXHGVDGNWIKF-UHFFFAOYSA-N 0 0 244.294 3.385 10 30 BGEERN CCCOc1cccc(C(=O)[C@H](C#N)CC)c1 ZINC000061667828 169324529 /nfs/dbraw/zinc/32/45/29/169324529.db2.gz NAHIUUINEXIREY-NSHDSACASA-N 0 0 231.295 3.208 10 30 BGEERN CCCOc1cccc(C(=O)[C@@H](C#N)CC)c1 ZINC000061667829 169324532 /nfs/dbraw/zinc/32/45/32/169324532.db2.gz NAHIUUINEXIREY-LLVKDONJSA-N 0 0 231.295 3.208 10 30 BGEERN Cc1ccc(C#N)c(Nc2cnn(C(C)C)c2)c1 ZINC000061683601 178365976 /nfs/dbraw/zinc/36/59/76/178365976.db2.gz JEFZWIWDRBWLTP-UHFFFAOYSA-N 0 0 240.310 3.388 10 30 BGEERN N#CCNc1cc(Br)ccc1Cl ZINC000061691412 181043307 /nfs/dbraw/zinc/04/33/07/181043307.db2.gz AHXNUVNLGQEWDG-UHFFFAOYSA-N 0 0 245.507 3.038 10 30 BGEERN Cc1ccc(Nc2ccc(CC#N)cc2)cc1N ZINC000061701961 178781326 /nfs/dbraw/zinc/78/13/26/178781326.db2.gz QLTTXCQJUSPFHD-UHFFFAOYSA-N 0 0 237.306 3.387 10 30 BGEERN N#Cc1ccc(-c2csc(Cl)n2)cc1 ZINC000061714229 345845713 /nfs/dbraw/zinc/84/57/13/345845713.db2.gz XUDUSRMLMXTFTA-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN Cc1ccc(-c2nc(CC#N)cs2)c(F)c1 ZINC000061798195 178334828 /nfs/dbraw/zinc/33/48/28/178334828.db2.gz WVDJESPXUIOQKL-UHFFFAOYSA-N 0 0 232.283 3.324 10 30 BGEERN C[C@H](Nc1ccnc(C#N)c1)c1cccs1 ZINC000061811682 398298570 /nfs/dbraw/zinc/29/85/70/398298570.db2.gz IQPADKFPKCTRKR-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1ccnc(C#N)c1)c1cccs1 ZINC000061811683 175934840 /nfs/dbraw/zinc/93/48/40/175934840.db2.gz IQPADKFPKCTRKR-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN CCC1CCC(Nc2ccnc(C#N)c2)CC1 ZINC000061811965 490312637 /nfs/dbraw/zinc/31/26/37/490312637.db2.gz DARZWGMXHIKHFA-UHFFFAOYSA-N 0 0 229.327 3.334 10 30 BGEERN N#Cc1cc(N[C@H]2CCCc3ccccc32)ccn1 ZINC000061812214 181091874 /nfs/dbraw/zinc/09/18/74/181091874.db2.gz YPANUPFUWCZIDX-INIZCTEOSA-N 0 0 249.317 3.443 10 30 BGEERN N#Cc1cc(Nc2cccc(Cl)c2)ccn1 ZINC000061814844 181091951 /nfs/dbraw/zinc/09/19/51/181091951.db2.gz MPTMUJLFQKYHJT-UHFFFAOYSA-N 0 0 229.670 3.350 10 30 BGEERN N#Cc1cc(Nc2ccccc2Cl)ccn1 ZINC000061814854 181091415 /nfs/dbraw/zinc/09/14/15/181091415.db2.gz MVDPCLPTUUMFJL-UHFFFAOYSA-N 0 0 229.670 3.350 10 30 BGEERN Cc1ccc2c(c1)CCCN2c1ccnc(C#N)c1 ZINC000061814884 132387170 /nfs/dbraw/zinc/38/71/70/132387170.db2.gz OQDQFFUHUHKRDT-UHFFFAOYSA-N 0 0 249.317 3.346 10 30 BGEERN CCc1nc(Nc2ccnc(C#N)c2)sc1C ZINC000061815074 172001201 /nfs/dbraw/zinc/00/12/01/172001201.db2.gz MUTYJCOSHWTOAS-UHFFFAOYSA-N 0 0 244.323 3.024 10 30 BGEERN Cc1c(F)cccc1Nc1ccnc(C#N)c1 ZINC000061815158 177610032 /nfs/dbraw/zinc/61/00/32/177610032.db2.gz FGGOIGGUAPAXKN-UHFFFAOYSA-N 0 0 227.242 3.144 10 30 BGEERN CC1(Nc2ccnc(C#N)c2)CCCCC1 ZINC000061815170 168065861 /nfs/dbraw/zinc/06/58/61/168065861.db2.gz HGUNQWNAPLTGJR-UHFFFAOYSA-N 0 0 215.300 3.088 10 30 BGEERN Cc1cccc(N(C)c2ccnc(C#N)c2)c1 ZINC000061815188 179117346 /nfs/dbraw/zinc/11/73/46/179117346.db2.gz AZHQXFVKJFZNOY-UHFFFAOYSA-N 0 0 223.279 3.030 10 30 BGEERN CCN(c1ccnc(C#N)c1)c1ccccc1F ZINC000061815192 169943544 /nfs/dbraw/zinc/94/35/44/169943544.db2.gz OQDIZTBLKYKJIZ-UHFFFAOYSA-N 0 0 241.269 3.250 10 30 BGEERN N#Cc1cc(Nc2cc(F)c(F)c(F)c2)ccn1 ZINC000061815218 181091914 /nfs/dbraw/zinc/09/19/14/181091914.db2.gz USDSDAXWQFTOPL-UHFFFAOYSA-N 0 0 249.195 3.114 10 30 BGEERN N#Cc1cc(OCc2ccccc2Cl)ccn1 ZINC000061815257 181092377 /nfs/dbraw/zinc/09/23/77/181092377.db2.gz RSLBFNMLVWYHQG-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN C[C@H](Oc1ccnc(C#N)c1)c1ccccc1 ZINC000061815269 177025140 /nfs/dbraw/zinc/02/51/40/177025140.db2.gz KJPICELIQCZYEG-NSHDSACASA-N 0 0 224.263 3.093 10 30 BGEERN C[C@@H](Oc1ccnc(C#N)c1)c1ccccc1 ZINC000061815270 176006173 /nfs/dbraw/zinc/00/61/73/176006173.db2.gz KJPICELIQCZYEG-LLVKDONJSA-N 0 0 224.263 3.093 10 30 BGEERN N#Cc1cc(Oc2cccc(Cl)c2)ccn1 ZINC000061815330 181092453 /nfs/dbraw/zinc/09/24/53/181092453.db2.gz BBQHGFKUYIMOOE-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN N#Cc1cc(Oc2cccc3cccnc32)ccn1 ZINC000061815357 181092224 /nfs/dbraw/zinc/09/22/24/181092224.db2.gz JCNSHVOWNDALPT-UHFFFAOYSA-N 0 0 247.257 3.294 10 30 BGEERN COc1cccc(Sc2ccnc(C#N)c2)c1 ZINC000061815486 175285951 /nfs/dbraw/zinc/28/59/51/175285951.db2.gz LZZRLPMIWOLONV-UHFFFAOYSA-N 0 0 242.303 3.113 10 30 BGEERN N#Cc1cc(Sc2cccs2)ccn1 ZINC000061815515 369858009 /nfs/dbraw/zinc/85/80/09/369858009.db2.gz MEYXQGRBKYDESN-UHFFFAOYSA-N 0 0 218.306 3.166 10 30 BGEERN Cc1ccccc1Sc1ccnc(C#N)c1 ZINC000061815533 179315893 /nfs/dbraw/zinc/31/58/93/179315893.db2.gz LDRBSSKAYNJYFG-UHFFFAOYSA-N 0 0 226.304 3.413 10 30 BGEERN CC[C@H](C#N)N1CCC2(CCCCC2)CC1 ZINC000061819908 171219506 /nfs/dbraw/zinc/21/95/06/171219506.db2.gz FXDOVPNDGMVXEU-CYBMUJFWSA-N 0 0 220.360 3.335 10 30 BGEERN COc1cccc(N[C@H](C#N)CC(C)(C)C)c1 ZINC000061840128 175280382 /nfs/dbraw/zinc/28/03/82/175280382.db2.gz KQMWJXSPTJUUPN-LBPRGKRZSA-N 0 0 232.327 3.435 10 30 BGEERN COc1cccc(N[C@@H](C#N)CC(C)(C)C)c1 ZINC000061840129 175279124 /nfs/dbraw/zinc/27/91/24/175279124.db2.gz KQMWJXSPTJUUPN-GFCCVEGCSA-N 0 0 232.327 3.435 10 30 BGEERN N#CCCN(c1ccc(C#N)c(Cl)c1)C1CC1 ZINC000061845529 188302013 /nfs/dbraw/zinc/30/20/13/188302013.db2.gz HKBWQWSJNWBCQU-UHFFFAOYSA-N 0 0 245.713 3.094 10 30 BGEERN CCn1cc(Nc2ccc(C#N)c(Cl)c2)cn1 ZINC000061846015 172187814 /nfs/dbraw/zinc/18/78/14/172187814.db2.gz UVWXBQSTJGMQSH-UHFFFAOYSA-N 0 0 246.701 3.172 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000061846604 491125739 /nfs/dbraw/zinc/12/57/39/491125739.db2.gz ZZJPRAICEXPRCZ-HQJQHLMTSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000061846605 177350661 /nfs/dbraw/zinc/35/06/61/177350661.db2.gz ZZJPRAICEXPRCZ-CPCISQLKSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@@H]1C[C@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000061846606 411193799 /nfs/dbraw/zinc/19/37/99/411193799.db2.gz ZZJPRAICEXPRCZ-RDDDGLTNSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000061846607 177386233 /nfs/dbraw/zinc/38/62/33/177386233.db2.gz ZZJPRAICEXPRCZ-WRWORJQWSA-N 0 0 206.676 3.032 10 30 BGEERN CC(C)(C)Nc1ccc(C#N)c(Cl)c1 ZINC000061850656 398344390 /nfs/dbraw/zinc/34/43/90/398344390.db2.gz RIBVEAYKQZGTQP-UHFFFAOYSA-N 0 0 208.692 3.422 10 30 BGEERN CC[C@@H](C)Oc1ccc(C#N)c(Cl)c1 ZINC000061855489 345963397 /nfs/dbraw/zinc/96/33/97/345963397.db2.gz GGHRNTBLUNDYAM-MRVPVSSYSA-N 0 0 209.676 3.389 10 30 BGEERN CC[C@H](C)Oc1ccc(C#N)c(Cl)c1 ZINC000061855491 344050801 /nfs/dbraw/zinc/05/08/01/344050801.db2.gz GGHRNTBLUNDYAM-QMMMGPOBSA-N 0 0 209.676 3.389 10 30 BGEERN N#Cc1ccc(Sc2ncccn2)cc1Cl ZINC000061855617 181130322 /nfs/dbraw/zinc/13/03/22/181130322.db2.gz HUULSNQVHIKGQQ-UHFFFAOYSA-N 0 0 247.710 3.153 10 30 BGEERN C[C@@H]1C[C@@H]1c1ccc(CN[C@@H]2CCC[C@@H]2C#N)o1 ZINC000061891166 398108227 /nfs/dbraw/zinc/10/82/27/398108227.db2.gz WRIWEZNFMVTDEB-MHDGFBEUSA-N 0 0 244.338 3.185 10 30 BGEERN C[C@H]1C[C@@H]1c1ccc(CN[C@@H]2CCC[C@@H]2C#N)o1 ZINC000061891167 177351983 /nfs/dbraw/zinc/35/19/83/177351983.db2.gz WRIWEZNFMVTDEB-UZGDPCLZSA-N 0 0 244.338 3.185 10 30 BGEERN C[C@H]1C[C@H]1c1ccc(CN[C@@H]2CCC[C@@H]2C#N)o1 ZINC000061891169 177387373 /nfs/dbraw/zinc/38/73/73/177387373.db2.gz WRIWEZNFMVTDEB-OIMNJJJWSA-N 0 0 244.338 3.185 10 30 BGEERN COc1cccc([C@H](C)N[C@@H]2CCC[C@@H]2C#N)c1 ZINC000061891382 175293075 /nfs/dbraw/zinc/29/30/75/175293075.db2.gz AJQZEJGQTXSVSU-NJZAAPMLSA-N 0 0 244.338 3.038 10 30 BGEERN COc1cccc([C@@H](C)N[C@@H]2CCC[C@@H]2C#N)c1 ZINC000061891383 175288046 /nfs/dbraw/zinc/28/80/46/175288046.db2.gz AJQZEJGQTXSVSU-UXIGCNINSA-N 0 0 244.338 3.038 10 30 BGEERN COc1cccc([C@H](C)N[C@H]2CCC[C@@H]2C#N)c1 ZINC000061891384 175293592 /nfs/dbraw/zinc/29/35/92/175293592.db2.gz AJQZEJGQTXSVSU-LNSITVRQSA-N 0 0 244.338 3.038 10 30 BGEERN COc1cccc([C@@H](C)N[C@H]2CCC[C@@H]2C#N)c1 ZINC000061891385 175288155 /nfs/dbraw/zinc/28/81/55/175288155.db2.gz AJQZEJGQTXSVSU-KYOSRNDESA-N 0 0 244.338 3.038 10 30 BGEERN Cc1nc([C@@H](C)N[C@@H]2CCC[C@@H]2C#N)c(C)s1 ZINC000061891622 180037475 /nfs/dbraw/zinc/03/74/75/180037475.db2.gz VLTUJHVBBQMWAD-GGZOMVNGSA-N 0 0 249.383 3.103 10 30 BGEERN Cc1nc([C@H](C)N[C@@H]2CCC[C@@H]2C#N)c(C)s1 ZINC000061891623 180050550 /nfs/dbraw/zinc/05/05/50/180050550.db2.gz VLTUJHVBBQMWAD-XXILOJSOSA-N 0 0 249.383 3.103 10 30 BGEERN Cc1nc([C@@H](C)N[C@H]2CCC[C@@H]2C#N)c(C)s1 ZINC000061891624 180038052 /nfs/dbraw/zinc/03/80/52/180038052.db2.gz VLTUJHVBBQMWAD-FXAINCCUSA-N 0 0 249.383 3.103 10 30 BGEERN Cc1nc([C@H](C)N[C@H]2CCC[C@@H]2C#N)c(C)s1 ZINC000061891625 180050596 /nfs/dbraw/zinc/05/05/96/180050596.db2.gz VLTUJHVBBQMWAD-AXTRIDKLSA-N 0 0 249.383 3.103 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1cc2ccccc2o1 ZINC000061891638 398107739 /nfs/dbraw/zinc/10/77/39/398107739.db2.gz GTTCFJROGRGOBX-TZMCWYRMSA-N 0 0 240.306 3.215 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1cc2ccccc2o1 ZINC000061891639 398107962 /nfs/dbraw/zinc/10/79/62/398107962.db2.gz GTTCFJROGRGOBX-OCCSQVGLSA-N 0 0 240.306 3.215 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1cc2ccccc2o1 ZINC000061891640 398108079 /nfs/dbraw/zinc/10/80/79/398108079.db2.gz GTTCFJROGRGOBX-GXTWGEPZSA-N 0 0 240.306 3.215 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1cc2ccccc2o1 ZINC000061891641 398108136 /nfs/dbraw/zinc/10/81/36/398108136.db2.gz GTTCFJROGRGOBX-JSGCOSHPSA-N 0 0 240.306 3.215 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1ccc(Cl)s1 ZINC000061891646 181069593 /nfs/dbraw/zinc/06/95/93/181069593.db2.gz NBAFAYPRKVPLOQ-PSASIEDQSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1ccc(Cl)s1 ZINC000061891647 181068706 /nfs/dbraw/zinc/06/87/06/181068706.db2.gz NBAFAYPRKVPLOQ-SCZZXKLOSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1ccc(Cl)s1 ZINC000061891648 181060940 /nfs/dbraw/zinc/06/09/40/181060940.db2.gz NBAFAYPRKVPLOQ-WCBMZHEXSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1ccc(Cl)s1 ZINC000061891649 181060066 /nfs/dbraw/zinc/06/00/66/181060066.db2.gz NBAFAYPRKVPLOQ-WPRPVWTQSA-N 0 0 240.759 3.183 10 30 BGEERN CSc1ccc(CN[C@@H]2CCC[C@@H]2C#N)cc1 ZINC000061891706 134804733 /nfs/dbraw/zinc/80/47/33/134804733.db2.gz ZJMCQKCLEAKJEP-TZMCWYRMSA-N 0 0 246.379 3.190 10 30 BGEERN CSc1ccc(CN[C@H]2CCC[C@@H]2C#N)cc1 ZINC000061891707 398107971 /nfs/dbraw/zinc/10/79/71/398107971.db2.gz ZJMCQKCLEAKJEP-OCCSQVGLSA-N 0 0 246.379 3.190 10 30 BGEERN CSc1ccc(CN[C@@H]2CCC[C@H]2C#N)cc1 ZINC000061891708 398107640 /nfs/dbraw/zinc/10/76/40/398107640.db2.gz ZJMCQKCLEAKJEP-GXTWGEPZSA-N 0 0 246.379 3.190 10 30 BGEERN CSc1ccc(CN[C@H]2CCC[C@H]2C#N)cc1 ZINC000061891709 398108033 /nfs/dbraw/zinc/10/80/33/398108033.db2.gz ZJMCQKCLEAKJEP-JSGCOSHPSA-N 0 0 246.379 3.190 10 30 BGEERN Cc1cccc(C[NH2+][C@@H]2CCC[C@H]2C#N)c1C ZINC000061892807 179098243 /nfs/dbraw/zinc/09/82/43/179098243.db2.gz KBJGZEHPUAEBFZ-DZGCQCFKSA-N 0 0 228.339 3.085 10 30 BGEERN Cc1cc(CN[C@@H]2CCC[C@@H]2C#N)c(C)s1 ZINC000061892871 178032667 /nfs/dbraw/zinc/03/26/67/178032667.db2.gz QPWIHFVHBAUPNH-DGCLKSJQSA-N 0 0 234.368 3.147 10 30 BGEERN Cc1cc(CN[C@H]2CCC[C@@H]2C#N)c(C)s1 ZINC000061892872 178040722 /nfs/dbraw/zinc/04/07/22/178040722.db2.gz QPWIHFVHBAUPNH-YPMHNXCESA-N 0 0 234.368 3.147 10 30 BGEERN Cc1cc(CN[C@@H]2CCC[C@H]2C#N)c(C)s1 ZINC000061892873 178034208 /nfs/dbraw/zinc/03/42/08/178034208.db2.gz QPWIHFVHBAUPNH-WCQYABFASA-N 0 0 234.368 3.147 10 30 BGEERN Cc1cc(CN[C@H]2CCC[C@H]2C#N)c(C)s1 ZINC000061892874 178039726 /nfs/dbraw/zinc/03/97/26/178039726.db2.gz QPWIHFVHBAUPNH-AAEUAGOBSA-N 0 0 234.368 3.147 10 30 BGEERN CN(CCC(C)(C)C)c1ccc(C#N)cc1 ZINC000061955494 172671665 /nfs/dbraw/zinc/67/16/65/172671665.db2.gz VQMTXZLHXUVKGR-UHFFFAOYSA-N 0 0 216.328 3.431 10 30 BGEERN CN(CC#Cc1ccccc1)c1cccc(C#N)c1 ZINC000061956632 172600775 /nfs/dbraw/zinc/60/07/75/172600775.db2.gz FHCJUHGAWVVAEM-UHFFFAOYSA-N 0 0 246.313 3.046 10 30 BGEERN CC[C@H](C)CN(C)c1cccc(C#N)c1 ZINC000061956642 171276256 /nfs/dbraw/zinc/27/62/56/171276256.db2.gz ZYGVKZUGKZFRFU-NSHDSACASA-N 0 0 202.301 3.041 10 30 BGEERN Cc1cccnc1N(C)c1ccc(C#N)cc1 ZINC000061957185 179389678 /nfs/dbraw/zinc/38/96/78/179389678.db2.gz AOKKIAVWNBDINQ-UHFFFAOYSA-N 0 0 223.279 3.030 10 30 BGEERN CN(c1ccc(C#N)cc1)c1ccc(N)cc1F ZINC000061979798 172946547 /nfs/dbraw/zinc/94/65/47/172946547.db2.gz AUNQEAQNMHODFQ-UHFFFAOYSA-N 0 0 241.269 3.047 10 30 BGEERN Cc1cc(N(C)c2ccc(C#N)cc2)ccc1N ZINC000061979806 178101846 /nfs/dbraw/zinc/10/18/46/178101846.db2.gz BENIOFHAZHPDKR-UHFFFAOYSA-N 0 0 237.306 3.217 10 30 BGEERN Cc1cc(N)ccc1N(C)c1cccc(C#N)c1 ZINC000061979857 178105638 /nfs/dbraw/zinc/10/56/38/178105638.db2.gz VYHFPQRNZQILPN-UHFFFAOYSA-N 0 0 237.306 3.217 10 30 BGEERN C[C@H](C#N)N(C)[C@@H](C)c1ccccc1Cl ZINC000062014214 176023732 /nfs/dbraw/zinc/02/37/32/176023732.db2.gz NEUHZTVGSZFRJJ-ZJUUUORDSA-N 0 0 222.719 3.245 10 30 BGEERN Cc1ccc(C#N)c(SC2CCOCC2)c1 ZINC000062054343 178366455 /nfs/dbraw/zinc/36/64/55/178366455.db2.gz IYDBDVBTRZOYDG-UHFFFAOYSA-N 0 0 233.336 3.138 10 30 BGEERN C[C@@H]1CC[C@H](C#N)[C@H](SC2CCOCC2)C1 ZINC000062054427 176218942 /nfs/dbraw/zinc/21/89/42/176218942.db2.gz BVYIMVOCNNMZLF-NQBHXWOUSA-N 0 0 239.384 3.227 10 30 BGEERN C[C@H]1CC[C@H](C#N)[C@H](SC2CCOCC2)C1 ZINC000062054428 177196811 /nfs/dbraw/zinc/19/68/11/177196811.db2.gz BVYIMVOCNNMZLF-DMDPSCGWSA-N 0 0 239.384 3.227 10 30 BGEERN C[C@@H]1CC[C@@H](C#N)[C@H](SC2CCOCC2)C1 ZINC000062054429 176194969 /nfs/dbraw/zinc/19/49/69/176194969.db2.gz BVYIMVOCNNMZLF-NTZNESFSSA-N 0 0 239.384 3.227 10 30 BGEERN C[C@H]1CC[C@@H](C#N)[C@H](SC2CCOCC2)C1 ZINC000062054430 177179979 /nfs/dbraw/zinc/17/99/79/177179979.db2.gz BVYIMVOCNNMZLF-GMXVVIOVSA-N 0 0 239.384 3.227 10 30 BGEERN COc1cc(CC#N)ccc1SC(F)(F)F ZINC000062152048 385163226 /nfs/dbraw/zinc/16/32/26/385163226.db2.gz YLBCGJZCNOPNNE-UHFFFAOYSA-N 0 0 247.241 3.373 10 30 BGEERN COc1ccc(CC#N)cc1SC(F)(F)F ZINC000062152150 187273409 /nfs/dbraw/zinc/27/34/09/187273409.db2.gz CCACNVTVNGGLDH-UHFFFAOYSA-N 0 0 247.241 3.373 10 30 BGEERN CC(=O)/C=C/c1cccc(OC(C)C)c1 ZINC000062153344 187495810 /nfs/dbraw/zinc/49/58/10/187495810.db2.gz CIFXOGBGUXRTID-BQYQJAHWSA-N 0 0 204.269 3.076 10 30 BGEERN CCCCOc1ccc(CCC#N)cc1 ZINC000062169931 168918566 /nfs/dbraw/zinc/91/85/66/168918566.db2.gz VOEZCFBWJIFBCZ-UHFFFAOYSA-N 0 0 203.285 3.322 10 30 BGEERN CC[C@H](O)c1ccc(-c2ccc(C#N)n2C)cc1 ZINC000062224476 388650093 /nfs/dbraw/zinc/65/00/93/388650093.db2.gz NNRGZBIPZOXVLB-HNNXBMFYSA-N 0 0 240.306 3.007 10 30 BGEERN CC#CCC(=O)Cc1c(F)cccc1Cl ZINC000062351844 346242941 /nfs/dbraw/zinc/24/29/41/346242941.db2.gz NQASEZBYQNGNMK-UHFFFAOYSA-N 0 0 224.662 3.004 10 30 BGEERN N#C[C@@H](N)CCn1c2ccccc2c2ccccc21 ZINC000062440250 181055684 /nfs/dbraw/zinc/05/56/84/181055684.db2.gz UPXTWWALHSOXQQ-LBPRGKRZSA-N 0 0 249.317 3.035 10 30 BGEERN N#C[C@H](N)CCn1c2ccccc2c2ccccc21 ZINC000062440253 181064527 /nfs/dbraw/zinc/06/45/27/181064527.db2.gz UPXTWWALHSOXQQ-GFCCVEGCSA-N 0 0 249.317 3.035 10 30 BGEERN CCN[C@H](C#N)CCOc1ccccc1C(C)C ZINC000062447043 170156237 /nfs/dbraw/zinc/15/62/37/170156237.db2.gz AGGXVOXMSHRHMT-ZDUSSCGKSA-N 0 0 246.354 3.081 10 30 BGEERN CCN[C@@H](C#N)CCOc1ccccc1C(C)C ZINC000062447045 170137569 /nfs/dbraw/zinc/13/75/69/170137569.db2.gz AGGXVOXMSHRHMT-CYBMUJFWSA-N 0 0 246.354 3.081 10 30 BGEERN CCCN[C@@H](C#N)CCSc1ccc(C)cc1 ZINC000062453190 169273013 /nfs/dbraw/zinc/27/30/13/169273013.db2.gz VKHFXMFVPYEKKW-CYBMUJFWSA-N 0 0 248.395 3.369 10 30 BGEERN Cc1cccc(SCC[C@@H](C#N)NC(C)C)c1 ZINC000062457231 179176726 /nfs/dbraw/zinc/17/67/26/179176726.db2.gz RXQVOJLOPCZGBJ-ZDUSSCGKSA-N 0 0 248.395 3.367 10 30 BGEERN Cc1cccc(SCC[C@H](C#N)NC(C)C)c1 ZINC000062457234 179177824 /nfs/dbraw/zinc/17/78/24/179177824.db2.gz RXQVOJLOPCZGBJ-CYBMUJFWSA-N 0 0 248.395 3.367 10 30 BGEERN Cc1csc(-c2ccc(OCCC=O)cc2)n1 ZINC000062545447 179760389 /nfs/dbraw/zinc/76/03/89/179760389.db2.gz XOJSQICRZZIQTO-UHFFFAOYSA-N 0 0 247.319 3.086 10 30 BGEERN O=CCCSc1ccccc1Br ZINC000062546557 350545216 /nfs/dbraw/zinc/54/52/16/350545216.db2.gz VGCKVPSOATXWFX-UHFFFAOYSA-N 0 0 245.141 3.130 10 30 BGEERN O=CCCSc1ccccc1Cl ZINC000062546714 346278548 /nfs/dbraw/zinc/27/85/48/346278548.db2.gz IZSLSSCCLRZGGS-UHFFFAOYSA-N 0 0 200.690 3.021 10 30 BGEERN O=CCCSc1cccc(Br)c1 ZINC000062547123 346278523 /nfs/dbraw/zinc/27/85/23/346278523.db2.gz BXDYKYYGEGVWPU-UHFFFAOYSA-N 0 0 245.141 3.130 10 30 BGEERN N#C[C@H]1CCCOc2c(Cl)cccc21 ZINC000062569885 181068628 /nfs/dbraw/zinc/06/86/28/181068628.db2.gz WTWRROXQGLOETI-MRVPVSSYSA-N 0 0 207.660 3.120 10 30 BGEERN N#C[C@@H]1CCCOc2c(Cl)cccc21 ZINC000062569887 181059530 /nfs/dbraw/zinc/05/95/30/181059530.db2.gz WTWRROXQGLOETI-QMMMGPOBSA-N 0 0 207.660 3.120 10 30 BGEERN N#C[C@@H]1CCCOc2ccc(Cl)cc21 ZINC000062569892 181059939 /nfs/dbraw/zinc/05/99/39/181059939.db2.gz DKJVHHGTPAKCSZ-QMMMGPOBSA-N 0 0 207.660 3.120 10 30 BGEERN N#C[C@H]1CCCOc2ccc(Cl)cc21 ZINC000062569893 181069025 /nfs/dbraw/zinc/06/90/25/181069025.db2.gz DKJVHHGTPAKCSZ-MRVPVSSYSA-N 0 0 207.660 3.120 10 30 BGEERN N#CC1(c2ccc(F)cc2Cl)CCC1 ZINC000062606966 346290533 /nfs/dbraw/zinc/29/05/33/346290533.db2.gz KOFIWRGELJIVMD-UHFFFAOYSA-N 0 0 209.651 3.424 10 30 BGEERN CC#CCC(=O)Cc1ccc(F)cc1Cl ZINC000062607251 353571133 /nfs/dbraw/zinc/57/11/33/353571133.db2.gz LMRDFCSQTKLUAD-UHFFFAOYSA-N 0 0 224.662 3.004 10 30 BGEERN N#Cc1c(F)cccc1OC1CCCCC1 ZINC000062609337 181076928 /nfs/dbraw/zinc/07/69/28/181076928.db2.gz KXWSOWFVTCUBKO-UHFFFAOYSA-N 0 0 219.259 3.409 10 30 BGEERN CCC(=O)[C@@H](C#N)c1ccc(F)cc1Cl ZINC000062610181 346290405 /nfs/dbraw/zinc/29/04/05/346290405.db2.gz JGXRNKWWIQHSNF-VIFPVBQESA-N 0 0 225.650 3.065 10 30 BGEERN CCC(=O)[C@H](C#N)c1ccc(F)cc1Cl ZINC000062610186 346290433 /nfs/dbraw/zinc/29/04/33/346290433.db2.gz JGXRNKWWIQHSNF-SECBINFHSA-N 0 0 225.650 3.065 10 30 BGEERN N#Cc1ccc(Oc2cccc(F)c2F)c(N)c1 ZINC000062611063 188303428 /nfs/dbraw/zinc/30/34/28/188303428.db2.gz IDGXYZLTKBFADA-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1cc(N)ccc1Oc1cccc(F)c1F ZINC000062611120 181089633 /nfs/dbraw/zinc/08/96/33/181089633.db2.gz FMSFKERGLMNAPH-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1ccc2cc(Cl)c(Cl)cc2n1 ZINC000062611195 385243682 /nfs/dbraw/zinc/24/36/82/385243682.db2.gz LXOGTVKMUONBHX-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1ccc2cc(Cl)cc(Cl)c2n1 ZINC000062611197 188224067 /nfs/dbraw/zinc/22/40/67/188224067.db2.gz NOKRKOUMQFUTHK-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1ccc2c(Cl)ccc(Cl)c2n1 ZINC000062611200 181130835 /nfs/dbraw/zinc/13/08/35/181130835.db2.gz WXSVTLYRHRYDHN-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1ccc2c(Cl)cc(Cl)cc2n1 ZINC000062611202 181131622 /nfs/dbraw/zinc/13/16/22/181131622.db2.gz MSRLDYHFBIJBNM-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1ccnc(Oc2cccc(F)c2F)c1 ZINC000062614750 181158468 /nfs/dbraw/zinc/15/84/68/181158468.db2.gz XMXTYGKXPXOQSH-UHFFFAOYSA-N 0 0 232.189 3.024 10 30 BGEERN N#Cc1c(F)cccc1-n1cnc2ccccc21 ZINC000062618330 181075100 /nfs/dbraw/zinc/07/51/00/181075100.db2.gz BMHZOFMUEJKDGP-UHFFFAOYSA-N 0 0 237.237 3.036 10 30 BGEERN COc1cccc(Nc2cccc(F)c2C#N)c1 ZINC000062620663 175281009 /nfs/dbraw/zinc/28/10/09/175281009.db2.gz JJHJMCQUKSAVBV-UHFFFAOYSA-N 0 0 242.253 3.450 10 30 BGEERN COc1ccccc1Nc1cccc(F)c1C#N ZINC000062620666 175339889 /nfs/dbraw/zinc/33/98/89/175339889.db2.gz YCSHSNHWSLHHJM-UHFFFAOYSA-N 0 0 242.253 3.450 10 30 BGEERN N#Cc1cccnc1OCc1cccc(Cl)c1 ZINC000062621505 181154226 /nfs/dbraw/zinc/15/42/26/181154226.db2.gz CRSVCFZIVZUSQU-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN N#Cc1cccnc1OCc1ccc(Cl)cc1 ZINC000062621507 181154251 /nfs/dbraw/zinc/15/42/51/181154251.db2.gz AKPWAMHZBOKOIZ-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN N#CCc1ccc2cccc(Br)c2n1 ZINC000062622469 181048890 /nfs/dbraw/zinc/04/88/90/181048890.db2.gz DYHPNTDLDWQVOH-UHFFFAOYSA-N 0 0 247.095 3.063 10 30 BGEERN C[C@H](C#N)CNc1cc(C(F)(F)F)ccc1F ZINC000062656570 176553708 /nfs/dbraw/zinc/55/37/08/176553708.db2.gz RKJAOGRDNRIXPF-SSDOTTSWSA-N 0 0 246.207 3.416 10 30 BGEERN Cc1ccc(F)cc1C(=O)C1=CCCC1 ZINC000062664854 346814363 /nfs/dbraw/zinc/81/43/63/346814363.db2.gz AMDDRIOAZKFKMH-UHFFFAOYSA-N 0 0 204.244 3.427 10 30 BGEERN CC[C@H](CC#N)C(=O)c1cc(F)c(F)c(F)c1 ZINC000062706416 171418399 /nfs/dbraw/zinc/41/83/99/171418399.db2.gz YNXNSIFZSQYBSD-SSDOTTSWSA-N 0 0 241.212 3.226 10 30 BGEERN CCN(CC)[C@@H](C#N)c1cc(F)c(F)c(F)c1 ZINC000062720113 169795157 /nfs/dbraw/zinc/79/51/57/169795157.db2.gz QOWXTQHXTOEYQG-NSHDSACASA-N 0 0 242.244 3.010 10 30 BGEERN CC(=O)n1cc(CC#N)c2cc(Cl)ccc21 ZINC000062722307 187324145 /nfs/dbraw/zinc/32/41/45/187324145.db2.gz LBJUDJWNNDTDTF-UHFFFAOYSA-N 0 0 232.670 3.021 10 30 BGEERN Cc1c(N)cccc1Nc1ccccc1C#N ZINC000062724481 177615399 /nfs/dbraw/zinc/61/53/99/177615399.db2.gz FIRZMSVXUKFSJX-UHFFFAOYSA-N 0 0 223.279 3.193 10 30 BGEERN CC[C@H](C)COc1cc(F)ccc1/C(C)=N/O ZINC000062748520 171291421 /nfs/dbraw/zinc/29/14/21/171291421.db2.gz NZVKAKJNUIODTL-JLBUCRLOSA-N 0 0 239.290 3.449 10 30 BGEERN C/C(=N/O)c1ccc(F)cc1OC1CCCC1 ZINC000062748653 188303301 /nfs/dbraw/zinc/30/33/01/188303301.db2.gz VJENOCOUEJAVKB-DHDCSXOGSA-N 0 0 237.274 3.345 10 30 BGEERN N#CCc1csc(C2(c3ccccc3)CC2)n1 ZINC000062782356 188303683 /nfs/dbraw/zinc/30/36/83/188303683.db2.gz CLPHLEGBKGLXPM-UHFFFAOYSA-N 0 0 240.331 3.289 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1cc(Cl)ccc1C#N ZINC000062785595 385474757 /nfs/dbraw/zinc/47/47/57/385474757.db2.gz ZGJLAAXXZXXUSU-XCBNKYQSSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@@H]1Nc1cc(Cl)ccc1C#N ZINC000062785596 177350787 /nfs/dbraw/zinc/35/07/87/177350787.db2.gz ZGJLAAXXZXXUSU-XVKPBYJWSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@@H]1C[C@H]1Nc1cc(Cl)ccc1C#N ZINC000062785597 385473405 /nfs/dbraw/zinc/47/34/05/385473405.db2.gz ZGJLAAXXZXXUSU-GMSGAONNSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@H]1Nc1cc(Cl)ccc1C#N ZINC000062785598 177386073 /nfs/dbraw/zinc/38/60/73/177386073.db2.gz ZGJLAAXXZXXUSU-OIBJUYFYSA-N 0 0 206.676 3.032 10 30 BGEERN CCN(CC)c1cc(Cl)ccc1C#N ZINC000062789793 385519698 /nfs/dbraw/zinc/51/96/98/385519698.db2.gz OZCKEYAJWVLVJV-UHFFFAOYSA-N 0 0 208.692 3.058 10 30 BGEERN CC(C)N(C)c1cc(Cl)ccc1C#N ZINC000062789832 347023681 /nfs/dbraw/zinc/02/36/81/347023681.db2.gz MULRNHJLVFABTP-UHFFFAOYSA-N 0 0 208.692 3.056 10 30 BGEERN CCN(c1cc(Cl)ccc1C#N)C1CC1 ZINC000062789877 169941640 /nfs/dbraw/zinc/94/16/40/169941640.db2.gz DFJFDDZHEYWHJI-UHFFFAOYSA-N 0 0 220.703 3.200 10 30 BGEERN N#Cc1ccc(Cl)cc1OCc1ccco1 ZINC000062790144 181111610 /nfs/dbraw/zinc/11/16/10/181111610.db2.gz OTVSPDNVKQSMFL-UHFFFAOYSA-N 0 0 233.654 3.384 10 30 BGEERN CC(C)(C)Oc1cc(Cl)ccc1C#N ZINC000062790196 347023616 /nfs/dbraw/zinc/02/36/16/347023616.db2.gz CRKSJNHJLSFIAS-UHFFFAOYSA-N 0 0 209.676 3.389 10 30 BGEERN N#Cc1ccc(Cl)cc1Oc1cccnc1 ZINC000062790206 181111652 /nfs/dbraw/zinc/11/16/52/181111652.db2.gz OHFMJPYRNAOZGT-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN N#Cc1ccc(Cl)cc1OC1CCC1 ZINC000062790256 347023486 /nfs/dbraw/zinc/02/34/86/347023486.db2.gz DVMHXVDXEPPIII-UHFFFAOYSA-N 0 0 207.660 3.143 10 30 BGEERN N#Cc1ccc(Cl)cc1Sc1ncccn1 ZINC000062790289 181111549 /nfs/dbraw/zinc/11/15/49/181111549.db2.gz SETQBIRTUNZVFL-UHFFFAOYSA-N 0 0 247.710 3.153 10 30 BGEERN N#CCCN(c1ccc(C#N)cc1Cl)C1CC1 ZINC000062790604 187440768 /nfs/dbraw/zinc/44/07/68/187440768.db2.gz RQDFKHPTHUEBMI-UHFFFAOYSA-N 0 0 245.713 3.094 10 30 BGEERN CC[C@@H](C)Nc1ccc(C#N)cc1Cl ZINC000062790683 385519112 /nfs/dbraw/zinc/51/91/12/385519112.db2.gz HJTPVQIHBXWVKS-MRVPVSSYSA-N 0 0 208.692 3.422 10 30 BGEERN CC[C@H](C)Nc1ccc(C#N)cc1Cl ZINC000062790684 171349898 /nfs/dbraw/zinc/34/98/98/171349898.db2.gz HJTPVQIHBXWVKS-QMMMGPOBSA-N 0 0 208.692 3.422 10 30 BGEERN N#Cc1ccc(NC2CCC2)c(Cl)c1 ZINC000062791182 347022703 /nfs/dbraw/zinc/02/27/03/347022703.db2.gz FQSFWQXMTUJCGS-UHFFFAOYSA-N 0 0 206.676 3.176 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1ccc(C#N)cc1Cl ZINC000062791183 347023076 /nfs/dbraw/zinc/02/30/76/347023076.db2.gz RNWDBYZRRTVEHN-HQJQHLMTSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@@H]1Nc1ccc(C#N)cc1Cl ZINC000062791184 347022536 /nfs/dbraw/zinc/02/25/36/347022536.db2.gz RNWDBYZRRTVEHN-CPCISQLKSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@@H]1C[C@H]1Nc1ccc(C#N)cc1Cl ZINC000062791185 347022803 /nfs/dbraw/zinc/02/28/03/347022803.db2.gz RNWDBYZRRTVEHN-RDDDGLTNSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@H]1Nc1ccc(C#N)cc1Cl ZINC000062791186 347022678 /nfs/dbraw/zinc/02/26/78/347022678.db2.gz RNWDBYZRRTVEHN-WRWORJQWSA-N 0 0 206.676 3.032 10 30 BGEERN CC#CCC(=O)c1ccc(F)c(Cl)c1 ZINC000062791768 347047936 /nfs/dbraw/zinc/04/79/36/347047936.db2.gz QEEHTSBFEZMPBO-UHFFFAOYSA-N 0 0 210.635 3.075 10 30 BGEERN CCN(CC)c1ccc(C#N)cc1Cl ZINC000062793520 347048669 /nfs/dbraw/zinc/04/86/69/347048669.db2.gz WMBNUUGVKYFMOO-UHFFFAOYSA-N 0 0 208.692 3.058 10 30 BGEERN CC(C)(C)Nc1ccc(C#N)cc1Cl ZINC000062793521 347048978 /nfs/dbraw/zinc/04/89/78/347048978.db2.gz TZYJSFKLAIGZPG-UHFFFAOYSA-N 0 0 208.692 3.422 10 30 BGEERN CC(C)N(C)c1ccc(C#N)cc1Cl ZINC000062793577 347049017 /nfs/dbraw/zinc/04/90/17/347049017.db2.gz CSYGBKIMLAXBBU-UHFFFAOYSA-N 0 0 208.692 3.056 10 30 BGEERN N#Cc1ccc(N2C[C@H]3CC[C@@H]2C3)c(Cl)c1 ZINC000062793759 181117160 /nfs/dbraw/zinc/11/71/60/181117160.db2.gz LYLBULDNVMRZLS-WDEREUQCSA-N 0 0 232.714 3.200 10 30 BGEERN Cc1ncn(-c2ccc(C#N)cc2Cl)c1C ZINC000062793889 180286281 /nfs/dbraw/zinc/28/62/81/180286281.db2.gz MAFRWMJCPKDRLV-UHFFFAOYSA-N 0 0 231.686 3.014 10 30 BGEERN CC(C)(C)Oc1ccc(C#N)cc1Cl ZINC000062793989 347048511 /nfs/dbraw/zinc/04/85/11/347048511.db2.gz ZZVSEHSCZYMCAG-UHFFFAOYSA-N 0 0 209.676 3.389 10 30 BGEERN N#Cc1ccc(OC2CCC2)c(Cl)c1 ZINC000062794094 347048826 /nfs/dbraw/zinc/04/88/26/347048826.db2.gz LIZKDLBOEAKZLG-UHFFFAOYSA-N 0 0 207.660 3.143 10 30 BGEERN CCNc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000062796999 170178945 /nfs/dbraw/zinc/17/89/45/170178945.db2.gz XIOJDAZIUXTSFH-MRVPVSSYSA-N 0 0 220.341 3.176 10 30 BGEERN CCNc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000062797000 170179223 /nfs/dbraw/zinc/17/92/23/170179223.db2.gz XIOJDAZIUXTSFH-QMMMGPOBSA-N 0 0 220.341 3.176 10 30 BGEERN CCC[C@@H](C)COc1ccc2c(c1)OC/C2=N\O ZINC000062805603 169361224 /nfs/dbraw/zinc/36/12/24/169361224.db2.gz QGRRYCALDIROPR-NIZNLAEJSA-N 0 0 249.310 3.072 10 30 BGEERN CCc1nc2ccccc2n1[C@@H]1CCC[C@@H]1C#N ZINC000062807669 172014343 /nfs/dbraw/zinc/01/43/43/172014343.db2.gz LQHKNKMMHLZNAC-DGCLKSJQSA-N 0 0 239.322 3.463 10 30 BGEERN CCc1nc2ccccc2n1[C@H]1CCC[C@@H]1C#N ZINC000062807670 172014170 /nfs/dbraw/zinc/01/41/70/172014170.db2.gz LQHKNKMMHLZNAC-YPMHNXCESA-N 0 0 239.322 3.463 10 30 BGEERN CCc1nc2ccccc2n1[C@@H]1CCC[C@H]1C#N ZINC000062807671 172014303 /nfs/dbraw/zinc/01/43/03/172014303.db2.gz LQHKNKMMHLZNAC-WCQYABFASA-N 0 0 239.322 3.463 10 30 BGEERN CCc1nc2ccccc2n1[C@H]1CCC[C@H]1C#N ZINC000062807672 172014396 /nfs/dbraw/zinc/01/43/96/172014396.db2.gz LQHKNKMMHLZNAC-AAEUAGOBSA-N 0 0 239.322 3.463 10 30 BGEERN OCC#Cc1ccccc1CSC1CCCC1 ZINC000062830707 183033254 /nfs/dbraw/zinc/03/32/54/183033254.db2.gz WJFIOFVCXQPOAV-UHFFFAOYSA-N 0 0 246.375 3.206 10 30 BGEERN N#C[C@H]1CCC[C@@H]1[NH+]1CCC2(CCCC2)CC1 ZINC000062953869 181069153 /nfs/dbraw/zinc/06/91/53/181069153.db2.gz BFBAFSJLPYSFNS-KGLIPLIRSA-N 0 0 232.371 3.335 10 30 BGEERN C=CC[C@H](C)c1nn([C@@H](C)C2CC2)cc1C=O ZINC000062961448 187362031 /nfs/dbraw/zinc/36/20/31/187362031.db2.gz YSHABFIKGXRQPW-QWRGUYRKSA-N 0 0 232.327 3.346 10 30 BGEERN N=C(Nc1cc(F)ccc1F)c1ccccc1 ZINC000062988711 181179424 /nfs/dbraw/zinc/17/94/24/181179424.db2.gz PUTDKDFLLQEHBI-UHFFFAOYSA-N 0 0 232.233 3.002 10 30 BGEERN N=C(Nc1ccc(F)cc1F)c1ccccc1 ZINC000062989214 181182213 /nfs/dbraw/zinc/18/22/13/181182213.db2.gz KTQHZYYEXMZMLO-UHFFFAOYSA-N 0 0 232.233 3.002 10 30 BGEERN CC[C@@H](C#N)Nc1ccc(N2CCCCC2)cc1 ZINC000062995861 535396531 /nfs/dbraw/zinc/39/65/31/535396531.db2.gz KXSBRJWCOHPCBB-ZDUSSCGKSA-N 0 0 243.354 3.391 10 30 BGEERN CC[C@H](C#N)Nc1ccc(N2CCCCC2)cc1 ZINC000062995862 132388780 /nfs/dbraw/zinc/38/87/80/132388780.db2.gz KXSBRJWCOHPCBB-CYBMUJFWSA-N 0 0 243.354 3.391 10 30 BGEERN C[C@@H](CC#N)Nc1ccc(N2CCCCC2)cc1 ZINC000062995952 132388565 /nfs/dbraw/zinc/38/85/65/132388565.db2.gz QPDBFRSXUJQEKM-ZDUSSCGKSA-N 0 0 243.354 3.391 10 30 BGEERN C[C@H](CC#N)Nc1ccc(N2CCCCC2)cc1 ZINC000062995953 132388724 /nfs/dbraw/zinc/38/87/24/132388724.db2.gz QPDBFRSXUJQEKM-CYBMUJFWSA-N 0 0 243.354 3.391 10 30 BGEERN CC[C@@H](C#N)C(=O)c1ccc(C)c(Cl)c1 ZINC000063021913 350782188 /nfs/dbraw/zinc/78/21/88/350782188.db2.gz MZJVEKHABQHUEU-VIFPVBQESA-N 0 0 221.687 3.381 10 30 BGEERN CC[C@H](C#N)C(=O)c1ccc(C)c(Cl)c1 ZINC000063021914 350782528 /nfs/dbraw/zinc/78/25/28/350782528.db2.gz MZJVEKHABQHUEU-SECBINFHSA-N 0 0 221.687 3.381 10 30 BGEERN Cc1cc(C(=O)C2=CCCC2)ccc1F ZINC000063055442 350837005 /nfs/dbraw/zinc/83/70/05/350837005.db2.gz ACOQFCLZLZLOIE-UHFFFAOYSA-N 0 0 204.244 3.427 10 30 BGEERN C=CCc1cc(Br)cc(C)c1O ZINC000063061585 350948613 /nfs/dbraw/zinc/94/86/13/350948613.db2.gz DXWBDPCKNPBMSS-UHFFFAOYSA-N 0 0 227.101 3.192 10 30 BGEERN CCCN(CCCCC#N)c1cccc(N)c1 ZINC000063109169 169153840 /nfs/dbraw/zinc/15/38/40/169153840.db2.gz OSUQKKPFXNPIQR-UHFFFAOYSA-N 0 0 231.343 3.179 10 30 BGEERN CC1CCC(CNc2ccc(C#N)cc2N)CC1 ZINC000063145086 168156639 /nfs/dbraw/zinc/15/66/39/168156639.db2.gz NTNOJZXFGYIANM-UHFFFAOYSA-N 0 0 243.354 3.379 10 30 BGEERN CC1CCC(C[NH2+][C@@H]2CCCC[C@@H]2C#N)CC1 ZINC000063145378 370135637 /nfs/dbraw/zinc/13/56/37/370135637.db2.gz RBLJQORZRNBWOD-NEXFUWMNSA-N 0 0 234.387 3.485 10 30 BGEERN CC1CCC(C[NH2+][C@H]2CCCC[C@@H]2C#N)CC1 ZINC000063145380 370135387 /nfs/dbraw/zinc/13/53/87/370135387.db2.gz RBLJQORZRNBWOD-CVSAEHQPSA-N 0 0 234.387 3.485 10 30 BGEERN CC1CCC(C[NH2+][C@@H]2CCCC[C@H]2C#N)CC1 ZINC000063145382 370135340 /nfs/dbraw/zinc/13/53/40/370135340.db2.gz RBLJQORZRNBWOD-PFSRBDOWSA-N 0 0 234.387 3.485 10 30 BGEERN CC1CCC(C[NH2+][C@H]2CCCC[C@H]2C#N)CC1 ZINC000063145384 370134932 /nfs/dbraw/zinc/13/49/32/370134932.db2.gz RBLJQORZRNBWOD-WUCCLRPBSA-N 0 0 234.387 3.485 10 30 BGEERN CCCCCCCCCC[C@H](N)C(=O)OC ZINC000064437055 385820076 /nfs/dbraw/zinc/82/00/76/385820076.db2.gz RVTLMGSZWNZFCA-LBPRGKRZSA-N 0 0 229.364 3.018 10 30 BGEERN CCCCCCCCCC[C@@H](N)C(=O)OC ZINC000064437057 385820372 /nfs/dbraw/zinc/82/03/72/385820372.db2.gz RVTLMGSZWNZFCA-GFCCVEGCSA-N 0 0 229.364 3.018 10 30 BGEERN C=C(C)CSc1nnc(Cc2ccccc2)o1 ZINC000064981051 188223579 /nfs/dbraw/zinc/22/35/79/188223579.db2.gz ZEUSIXUGNQCBRS-UHFFFAOYSA-N 0 0 246.335 3.329 10 30 BGEERN N#Cc1ccc(F)c(-c2ccccc2O)c1 ZINC000065339975 181112376 /nfs/dbraw/zinc/11/23/76/181112376.db2.gz SUMMFYBESDUBKD-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1ccc(F)c(-c2cccc(O)c2)c1 ZINC000065339976 181113264 /nfs/dbraw/zinc/11/32/64/181113264.db2.gz SGAOIAHSXZFVAQ-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1cccc(-c2ccccc2O)c1F ZINC000065339978 181133880 /nfs/dbraw/zinc/13/38/80/181133880.db2.gz BSJJTMOOFZVACI-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1cccc(-c2cccc(O)c2)c1F ZINC000065339979 181133771 /nfs/dbraw/zinc/13/37/71/181133771.db2.gz YOAWWTRRMLILIE-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN Cc1ccc(-c2cccc(C#N)c2)cc1O ZINC000065340240 178326614 /nfs/dbraw/zinc/32/66/14/178326614.db2.gz KBZFBVLNAFFYCY-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN Cc1ccc(-c2ccc(C#N)cc2)cc1O ZINC000065340243 178323385 /nfs/dbraw/zinc/32/33/85/178323385.db2.gz OHIDXRWLVNCXEL-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN Cc1cc(O)cc(-c2ccc(C#N)cc2)c1 ZINC000065340244 178198677 /nfs/dbraw/zinc/19/86/77/178198677.db2.gz SVCNUPRRVVYASK-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN Cc1cc(-c2cc(C#N)ccc2F)ccc1O ZINC000065340354 177680169 /nfs/dbraw/zinc/68/01/69/177680169.db2.gz DOTAFNZOTGQPDK-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1ccc(-c2cc(C#N)ccc2F)cc1O ZINC000065340355 178318858 /nfs/dbraw/zinc/31/88/58/178318858.db2.gz UCCWJJMJINEJFL-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1cc(O)cc(-c2cc(C#N)ccc2F)c1 ZINC000065340356 178198420 /nfs/dbraw/zinc/19/84/20/178198420.db2.gz PUZYAQFWLQTPAS-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1ccc(-c2cccc(C#N)c2F)cc1O ZINC000065340358 178326376 /nfs/dbraw/zinc/32/63/76/178326376.db2.gz BCJMSYGEZGBDQO-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1cc(O)cc(-c2cccc(C#N)c2F)c1 ZINC000065340359 187273929 /nfs/dbraw/zinc/27/39/29/187273929.db2.gz OWEKNWPANJWWQG-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN N#Cc1cccc(-c2cc(O)cc(F)c2)c1 ZINC000065340709 188129078 /nfs/dbraw/zinc/12/90/78/188129078.db2.gz NOJQGDSZDYVGCA-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1ccc(-c2ccc(F)c(O)c2)cc1 ZINC000065340710 181094862 /nfs/dbraw/zinc/09/48/62/181094862.db2.gz BFIXXCGDMQRBLE-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1ccc(-c2ccc(O)cc2F)cc1 ZINC000065340711 181094705 /nfs/dbraw/zinc/09/47/05/181094705.db2.gz VRQDLFMROAZEFV-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1ccc(-c2cc(O)cc(F)c2)cc1 ZINC000065340712 181095002 /nfs/dbraw/zinc/09/50/02/181095002.db2.gz GCIJVHXVXLZSCY-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1ccc(F)c(-c2ccc(O)c(F)c2)c1 ZINC000065340850 181113350 /nfs/dbraw/zinc/11/33/50/181113350.db2.gz CZFRWJFHSOPRJL-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(F)c(-c2ccc(O)cc2F)c1 ZINC000065340852 181112297 /nfs/dbraw/zinc/11/22/97/181112297.db2.gz QUJCAANWGHRNMQ-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(F)c(-c2cc(O)cc(F)c2)c1 ZINC000065340853 269963993 /nfs/dbraw/zinc/96/39/93/269963993.db2.gz YBXXLBNZIYYLNH-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cccc(-c2ccc(O)c(F)c2)c1F ZINC000065340854 269970337 /nfs/dbraw/zinc/97/03/37/269970337.db2.gz PDPGEWPAHDSOCP-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN Cc1ccccc1-c1ccc(O)c(C#N)c1 ZINC000065341275 179235234 /nfs/dbraw/zinc/23/52/34/179235234.db2.gz PNLJGSANPNRZQU-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN Cc1ccccc1-c1ccc(C#N)c(O)c1 ZINC000065341276 179235490 /nfs/dbraw/zinc/23/54/90/179235490.db2.gz NLRYZMSMFGUYPQ-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN Cc1ccccc1-c1cc(O)cc(C#N)c1 ZINC000065341277 179235619 /nfs/dbraw/zinc/23/56/19/179235619.db2.gz KPPXWUBEGARXOA-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN Cc1ccc(-c2ccc(O)c(C#N)c2)cc1 ZINC000065341281 178325967 /nfs/dbraw/zinc/32/59/67/178325967.db2.gz NVVNLARETVSHNU-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN Cc1ccc(-c2ccc(C#N)c(O)c2)cc1 ZINC000065341282 178323170 /nfs/dbraw/zinc/32/31/70/178323170.db2.gz UJFLWHGLTWIEAL-UHFFFAOYSA-N 0 0 209.248 3.239 10 30 BGEERN N#Cc1cc(O)cc(-c2ccccc2F)c1 ZINC000065341296 181091953 /nfs/dbraw/zinc/09/19/53/181091953.db2.gz YIVNVLHXVRZRCB-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1cc(O)cc(-c2cccc(F)c2)c1 ZINC000065341297 181091965 /nfs/dbraw/zinc/09/19/65/181091965.db2.gz ZQDGMZXABPWTLG-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN N#Cc1cc(O)cc(-c2ccc(F)cc2)c1 ZINC000065341298 181091502 /nfs/dbraw/zinc/09/15/02/181091502.db2.gz PPBVFTYKOMKGET-UHFFFAOYSA-N 0 0 213.211 3.070 10 30 BGEERN Cc1ccc(-c2ccc(O)c(C#N)c2)c(F)c1 ZINC000065341349 178325960 /nfs/dbraw/zinc/32/59/60/178325960.db2.gz ZWFMYOHICIRVCJ-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1ccc(-c2ccc(C#N)c(O)c2)c(F)c1 ZINC000065341350 178322809 /nfs/dbraw/zinc/32/28/09/178322809.db2.gz AWBQAKYQUIWMPG-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1ccc(-c2cc(O)cc(C#N)c2)c(F)c1 ZINC000065341351 178322266 /nfs/dbraw/zinc/32/22/66/178322266.db2.gz PKUQJNZFBWPQAN-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1ccc(-c2ccc(O)c(C#N)c2)cc1F ZINC000065341358 178325509 /nfs/dbraw/zinc/32/55/09/178325509.db2.gz ODFMSMVYFHICKW-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1ccc(-c2ccc(C#N)c(O)c2)cc1F ZINC000065341359 178323345 /nfs/dbraw/zinc/32/33/45/178323345.db2.gz GESZXIMIDDKMDE-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN Cc1ccc(-c2cc(O)cc(C#N)c2)cc1F ZINC000065341360 178321521 /nfs/dbraw/zinc/32/15/21/178321521.db2.gz XIUGQOXPSKULRW-UHFFFAOYSA-N 0 0 227.238 3.378 10 30 BGEERN N#Cc1cc(-c2ccc(F)cc2F)ccc1O ZINC000065341394 181080601 /nfs/dbraw/zinc/08/06/01/181080601.db2.gz WLNGCGUDGWKZLE-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(-c2ccc(F)cc2F)cc1O ZINC000065341395 181095419 /nfs/dbraw/zinc/09/54/19/181095419.db2.gz NOLKPZFYEZONED-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(O)cc(-c2ccc(F)cc2F)c1 ZINC000065341396 181091267 /nfs/dbraw/zinc/09/12/67/181091267.db2.gz MLWRAZSLQKYKOJ-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(-c2ccc(F)c(F)c2)ccc1O ZINC000065341397 181080784 /nfs/dbraw/zinc/08/07/84/181080784.db2.gz ACIAAIGOKJUCHK-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(-c2ccc(F)c(F)c2)cc1O ZINC000065341398 181095371 /nfs/dbraw/zinc/09/53/71/181095371.db2.gz XYGVCMSVNFQJAG-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(O)cc(-c2ccc(F)c(F)c2)c1 ZINC000065341399 181091356 /nfs/dbraw/zinc/09/13/56/181091356.db2.gz PKTBBGXLCFPFAP-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(-c2cc(F)cc(F)c2)ccc1O ZINC000065341400 181080481 /nfs/dbraw/zinc/08/04/81/181080481.db2.gz NJXQZPSRGSBMCZ-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(-c2cc(F)cc(F)c2)cc1O ZINC000065341401 181095081 /nfs/dbraw/zinc/09/50/81/181095081.db2.gz QREVFXZZEWEPAH-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(O)cc(-c2cc(F)cc(F)c2)c1 ZINC000065341402 181091896 /nfs/dbraw/zinc/09/18/96/181091896.db2.gz NAHKQFOXIWSYPD-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(-c2cccc(F)c2F)ccc1O ZINC000065341403 181081093 /nfs/dbraw/zinc/08/10/93/181081093.db2.gz QORPANKWXGKDGP-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(-c2cccc(F)c2F)cc1O ZINC000065341404 181095360 /nfs/dbraw/zinc/09/53/60/181095360.db2.gz ASZBQHJPCUOFLK-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(O)cc(-c2cccc(F)c2F)c1 ZINC000065341405 181091996 /nfs/dbraw/zinc/09/19/96/181091996.db2.gz WCECSBPMTHQLLT-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(-c2c(F)cccc2F)ccc1O ZINC000065341406 181080352 /nfs/dbraw/zinc/08/03/52/181080352.db2.gz CSHSFMCOKKEFIR-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(-c2c(F)cccc2F)cc1O ZINC000065341407 181094290 /nfs/dbraw/zinc/09/42/90/181094290.db2.gz ILBDLERHLXBTAX-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(O)cc(-c2c(F)cccc2F)c1 ZINC000065341408 181091572 /nfs/dbraw/zinc/09/15/72/181091572.db2.gz CMYWNPOGXZOLTH-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(-c2cc(F)ccc2F)ccc1O ZINC000065341409 181080342 /nfs/dbraw/zinc/08/03/42/181080342.db2.gz DIXNQSSUIHNFPJ-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1ccc(-c2cc(F)ccc2F)cc1O ZINC000065341410 181094882 /nfs/dbraw/zinc/09/48/82/181094882.db2.gz SBFCVBHZBQWIBC-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN N#Cc1cc(O)cc(-c2cc(F)ccc2F)c1 ZINC000065341411 181091875 /nfs/dbraw/zinc/09/18/75/181091875.db2.gz VSDCZYLAAKCKCY-UHFFFAOYSA-N 0 0 231.201 3.209 10 30 BGEERN COc1ccc(C)cc1-c1ccc(O)c(C#N)c1 ZINC000065341436 175072626 /nfs/dbraw/zinc/07/26/26/175072626.db2.gz PCPJZPOXXANIKA-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(C)cc1-c1ccc(C#N)c(O)c1 ZINC000065341437 175071473 /nfs/dbraw/zinc/07/14/73/175071473.db2.gz OPRSPBUEGZNLPA-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(C)cc1-c1cc(O)cc(C#N)c1 ZINC000065341438 175071425 /nfs/dbraw/zinc/07/14/25/175071425.db2.gz IWRWIDFMILBAIO-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(-c2ccc(O)c(C#N)c2)c(C)c1 ZINC000065341439 175034161 /nfs/dbraw/zinc/03/41/61/175034161.db2.gz GZVLWROHDCIDST-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(-c2ccc(C#N)c(O)c2)c(C)c1 ZINC000065341440 175032252 /nfs/dbraw/zinc/03/22/52/175032252.db2.gz NFGGDKZEHGKPGV-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(-c2cc(O)cc(C#N)c2)c(C)c1 ZINC000065341441 175032613 /nfs/dbraw/zinc/03/26/13/175032613.db2.gz IZVCFFWWBNJYPS-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(-c2ccc(O)c(C#N)c2)cc1C ZINC000065341442 175034336 /nfs/dbraw/zinc/03/43/36/175034336.db2.gz ZWZAZCBFMIRVGN-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(-c2ccc(C#N)c(O)c2)cc1C ZINC000065341443 175032760 /nfs/dbraw/zinc/03/27/60/175032760.db2.gz XACFIWLZKPDUJH-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN COc1ccc(-c2cc(O)cc(C#N)c2)cc1C ZINC000065341444 175032067 /nfs/dbraw/zinc/03/20/67/175032067.db2.gz PWMVMQNYKWXSHY-UHFFFAOYSA-N 0 0 239.274 3.248 10 30 BGEERN CCOc1cccc(-c2ccc(C#N)c(O)c2)c1 ZINC000065341446 170571964 /nfs/dbraw/zinc/57/19/64/170571964.db2.gz SIUBGFROMDLUPQ-UHFFFAOYSA-N 0 0 239.274 3.330 10 30 BGEERN COc1cccc(-c2ccc(O)c(C#N)c2)c1F ZINC000065341460 175234054 /nfs/dbraw/zinc/23/40/54/175234054.db2.gz ZPEUJSISQAXKNZ-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1cccc(-c2ccc(C#N)c(O)c2)c1F ZINC000065341461 175233834 /nfs/dbraw/zinc/23/38/34/175233834.db2.gz KBQPUFDGDAZYNZ-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1cccc(-c2cc(O)cc(C#N)c2)c1F ZINC000065341462 175233909 /nfs/dbraw/zinc/23/39/09/175233909.db2.gz GLCGBKRWIGLAAD-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(-c2ccc(O)c(C#N)c2)c(F)c1 ZINC000065341463 175034095 /nfs/dbraw/zinc/03/40/95/175034095.db2.gz ZWXPBQUPKSIUEP-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(-c2ccc(C#N)c(O)c2)c(F)c1 ZINC000065341464 175032606 /nfs/dbraw/zinc/03/26/06/175032606.db2.gz UILJJOOBILWAIO-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(F)c(-c2ccc(O)c(C#N)c2)c1 ZINC000065341466 175124745 /nfs/dbraw/zinc/12/47/45/175124745.db2.gz PPDCDVPAFJSTBI-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(F)c(-c2ccc(C#N)c(O)c2)c1 ZINC000065341467 175124759 /nfs/dbraw/zinc/12/47/59/175124759.db2.gz IUAZNHKAOYRGMM-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(F)c(-c2cc(O)cc(C#N)c2)c1 ZINC000065341468 175124647 /nfs/dbraw/zinc/12/46/47/175124647.db2.gz XMYLFUUFIGAELE-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(-c2ccc(O)c(C#N)c2)cc1F ZINC000065341469 175034056 /nfs/dbraw/zinc/03/40/56/175034056.db2.gz ISSKZCKNRSBJHQ-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(-c2ccc(C#N)c(O)c2)cc1F ZINC000065341470 175032677 /nfs/dbraw/zinc/03/26/77/175032677.db2.gz LOYRZJICWRVOLY-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(-c2cc(O)cc(C#N)c2)cc1F ZINC000065341471 175032436 /nfs/dbraw/zinc/03/24/36/175032436.db2.gz MZDHSBIASTUVOL-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(F)cc1-c1ccc(O)c(C#N)c1 ZINC000065341475 175127739 /nfs/dbraw/zinc/12/77/39/175127739.db2.gz BRVJSDKPRJXZLS-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(F)cc1-c1ccc(C#N)c(O)c1 ZINC000065341476 175127459 /nfs/dbraw/zinc/12/74/59/175127459.db2.gz CJDFOVWAZOMERZ-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(F)cc1-c1cc(O)cc(C#N)c1 ZINC000065341477 175127526 /nfs/dbraw/zinc/12/75/26/175127526.db2.gz XVAJRHFJCWOCMW-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN N#Cc1cc(-c2cc(O)ccc2Cl)ccc1O ZINC000065341502 181080722 /nfs/dbraw/zinc/08/07/22/181080722.db2.gz DGPUCTNNQDVJDW-UHFFFAOYSA-N 0 0 245.665 3.290 10 30 BGEERN N#Cc1ccc(-c2cc(O)ccc2Cl)cc1O ZINC000065341503 181095068 /nfs/dbraw/zinc/09/50/68/181095068.db2.gz UQAKANIKUIFPCH-UHFFFAOYSA-N 0 0 245.665 3.290 10 30 BGEERN N#Cc1cc(O)cc(-c2cc(O)ccc2Cl)c1 ZINC000065341504 181091791 /nfs/dbraw/zinc/09/17/91/181091791.db2.gz AHDXOMFPGCSNBI-UHFFFAOYSA-N 0 0 245.665 3.290 10 30 BGEERN N#Cc1cc(-c2c(F)cc(F)cc2F)ccc1O ZINC000065341511 181080567 /nfs/dbraw/zinc/08/05/67/181080567.db2.gz UMVGWDVRADZKLF-UHFFFAOYSA-N 0 0 249.191 3.348 10 30 BGEERN N#Cc1ccc(-c2c(F)cc(F)cc2F)cc1O ZINC000065341512 181093856 /nfs/dbraw/zinc/09/38/56/181093856.db2.gz CKOPMIBDRHXSOQ-UHFFFAOYSA-N 0 0 249.191 3.348 10 30 BGEERN N#Cc1cc(O)cc(-c2c(F)cc(F)cc2F)c1 ZINC000065341513 181091579 /nfs/dbraw/zinc/09/15/79/181091579.db2.gz WDOCZYYGFGCFNF-UHFFFAOYSA-N 0 0 249.191 3.348 10 30 BGEERN COc1ccc(-c2cc(C#N)ccc2F)cc1O ZINC000065342501 175030949 /nfs/dbraw/zinc/03/09/49/175030949.db2.gz SXGFKQCWOYZAAB-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN COc1ccc(-c2cccc(C#N)c2F)cc1O ZINC000065342505 175034646 /nfs/dbraw/zinc/03/46/46/175034646.db2.gz OQBKGHXJDRAGRJ-UHFFFAOYSA-N 0 0 243.237 3.079 10 30 BGEERN CC(C)c1cc(C(F)(F)F)c(C#N)c(=S)[nH]1 ZINC000065363987 388676136 /nfs/dbraw/zinc/67/61/36/388676136.db2.gz QTRUIQCJQRSZJV-UHFFFAOYSA-N 0 0 246.257 3.384 10 30 BGEERN O=CCCCc1ccc(C(F)(F)F)cc1 ZINC000065748959 388678530 /nfs/dbraw/zinc/67/85/30/388678530.db2.gz XXXUUFJYLJTYPA-UHFFFAOYSA-N 0 0 216.202 3.227 10 30 in-vitro BGEERN Clc1cccc(C#CBr)c1 ZINC000066055092 388680818 /nfs/dbraw/zinc/68/08/18/388680818.db2.gz YHQFKKWAFNMAJX-UHFFFAOYSA-N 0 0 215.477 3.044 10 30 BGEERN CC(=O)C=C(C)Nc1cccc2[nH]c(C)cc21 ZINC000066091670 188129652 /nfs/dbraw/zinc/12/96/52/188129652.db2.gz FNFXTSOQUDKLBD-VQHVLOKHSA-N 0 0 228.295 3.381 10 30 BGEERN COc1cccc(C#Cc2csc(Cl)n2)c1 ZINC000066103743 188186026 /nfs/dbraw/zinc/18/60/26/188186026.db2.gz NRHYEWJKWIYGMC-UHFFFAOYSA-N 0 0 249.722 3.205 10 30 BGEERN N#Cc1cccc(C#Cc2csc(Cl)n2)c1 ZINC000066104355 181134926 /nfs/dbraw/zinc/13/49/26/181134926.db2.gz STYCIMFVGFCSIX-UHFFFAOYSA-N 0 0 244.706 3.068 10 30 BGEERN CC(C)Oc1ccc2ccccc2c1C#N ZINC000066111181 167302144 /nfs/dbraw/zinc/30/21/44/167302144.db2.gz AHFZZQJKHWHMOA-UHFFFAOYSA-N 0 0 211.264 3.499 10 30 BGEERN C(#Cc1n[nH]c2ccccc12)c1ccsc1 ZINC000066252788 166226348 /nfs/dbraw/zinc/22/63/48/166226348.db2.gz KJUORGPLXTXAFO-UHFFFAOYSA-N 0 0 224.288 3.024 10 30 BGEERN C=CCOc1cccc(Br)c1F ZINC000066309294 188224542 /nfs/dbraw/zinc/22/45/42/188224542.db2.gz NBYKEQBEYYZKAL-UHFFFAOYSA-N 0 0 231.064 3.153 10 30 BGEERN N#Cc1cccc(Oc2ccc(F)cc2)c1 ZINC000066322433 181142583 /nfs/dbraw/zinc/14/25/83/181142583.db2.gz BPXPVBPROGXXHT-UHFFFAOYSA-N 0 0 213.211 3.490 10 30 BGEERN CC[C@H](Nc1ccc(Cl)c(C#N)n1)C(C)C ZINC000067369514 368686131 /nfs/dbraw/zinc/68/61/31/368686131.db2.gz QIANUPZAPNNNHB-JTQLQIEISA-N 0 0 237.734 3.453 10 30 BGEERN CC[C@@H](Nc1ccc(Cl)c(C#N)n1)C(C)C ZINC000067369517 368686136 /nfs/dbraw/zinc/68/61/36/368686136.db2.gz QIANUPZAPNNNHB-SNVBAGLBSA-N 0 0 237.734 3.453 10 30 BGEERN N#Cc1ccc(-c2ccc(C=O)cc2)cc1F ZINC000067794387 181094764 /nfs/dbraw/zinc/09/47/64/181094764.db2.gz BVLBIGPSWJOGCX-UHFFFAOYSA-N 0 0 225.222 3.177 10 30 BGEERN N#Cc1ccc(-c2cccc(C=O)c2)c(F)c1 ZINC000067794404 181095509 /nfs/dbraw/zinc/09/55/09/181095509.db2.gz MPPXCISMPZILRF-UHFFFAOYSA-N 0 0 225.222 3.177 10 30 BGEERN N#Cc1ccc(F)c(-c2cccc(C=O)c2)c1 ZINC000067794407 181113216 /nfs/dbraw/zinc/11/32/16/181113216.db2.gz QYNVJZXOJKEJQN-UHFFFAOYSA-N 0 0 225.222 3.177 10 30 BGEERN N#Cc1ccc(F)cc1-c1cccc(C=O)c1 ZINC000067794409 181114515 /nfs/dbraw/zinc/11/45/15/181114515.db2.gz QBTFPODGWNTECR-UHFFFAOYSA-N 0 0 225.222 3.177 10 30 BGEERN N#Cc1c(F)cccc1-c1cccc(C=O)c1 ZINC000067794411 181075195 /nfs/dbraw/zinc/07/51/95/181075195.db2.gz QPMWOYUXAMWQIZ-UHFFFAOYSA-N 0 0 225.222 3.177 10 30 BGEERN COc1ccc(-c2ncccc2C#N)cc1Cl ZINC000067822025 175040438 /nfs/dbraw/zinc/04/04/38/175040438.db2.gz BABJIBLHYZTCJS-UHFFFAOYSA-N 0 0 244.681 3.282 10 30 BGEERN CCCCCC[C@@H](C)CC(=O)N[C@H](C)C#N ZINC000067914191 642719354 /nfs/dbraw/zinc/71/93/54/642719354.db2.gz WUDLCPGZYUBLSP-VXGBXAGGSA-N 0 0 224.348 3.011 10 30 BGEERN CCCCCC[C@H](C)CC(=O)N[C@H](C)C#N ZINC000067914192 642720070 /nfs/dbraw/zinc/72/00/70/642720070.db2.gz WUDLCPGZYUBLSP-NWDGAFQWSA-N 0 0 224.348 3.011 10 30 BGEERN N#CC(F)(F)c1ccccc1Br ZINC000068576784 181027881 /nfs/dbraw/zinc/02/78/81/181027881.db2.gz KSVAVTVRTNTGEH-UHFFFAOYSA-N 0 0 232.027 3.064 10 30 BGEERN N#CC(F)(F)c1cccc(Br)c1 ZINC000068576813 181027649 /nfs/dbraw/zinc/02/76/49/181027649.db2.gz HYIOGAKTOAKYSU-UHFFFAOYSA-N 0 0 232.027 3.064 10 30 BGEERN N#CC(F)(F)c1ccc(Br)cc1 ZINC000068576816 181027531 /nfs/dbraw/zinc/02/75/31/181027531.db2.gz FRSGKCUCZONIBL-UHFFFAOYSA-N 0 0 232.027 3.064 10 30 BGEERN N#CCc1cc(Br)cc2cccnc21 ZINC000068590191 181047502 /nfs/dbraw/zinc/04/75/02/181047502.db2.gz UCGFHCARBVGRIU-UHFFFAOYSA-N 0 0 247.095 3.063 10 30 BGEERN CC(C)[C@@H](C)Nc1ccc(Cl)c(C#N)n1 ZINC000068622597 362362560 /nfs/dbraw/zinc/36/25/60/362362560.db2.gz JYPLPSNIPQWYDN-MRVPVSSYSA-N 0 0 223.707 3.063 10 30 BGEERN CC(C)[C@H](C)Nc1ccc(Cl)c(C#N)n1 ZINC000068622599 362363130 /nfs/dbraw/zinc/36/31/30/362363130.db2.gz JYPLPSNIPQWYDN-QMMMGPOBSA-N 0 0 223.707 3.063 10 30 BGEERN CC(C)[C@@H](C)Nc1ncc(C#N)cc1Cl ZINC000068622602 362362908 /nfs/dbraw/zinc/36/29/08/362362908.db2.gz JXGNCVCGWPJUFO-MRVPVSSYSA-N 0 0 223.707 3.063 10 30 BGEERN CC(C)[C@H](C)Nc1ncc(C#N)cc1Cl ZINC000068622605 362363079 /nfs/dbraw/zinc/36/30/79/362363079.db2.gz JXGNCVCGWPJUFO-QMMMGPOBSA-N 0 0 223.707 3.063 10 30 BGEERN CC(C)COc1cc(C#N)c2ccccc2n1 ZINC000068796505 188009989 /nfs/dbraw/zinc/00/99/89/188009989.db2.gz RWAJGYWNYSGKPM-UHFFFAOYSA-N 0 0 226.279 3.141 10 30 BGEERN CCCCOc1cc(C#N)c2ccccc2n1 ZINC000068796646 168915565 /nfs/dbraw/zinc/91/55/65/168915565.db2.gz QYRIZYDYOGNHFH-UHFFFAOYSA-N 0 0 226.279 3.285 10 30 BGEERN CC[C@@H](C)Oc1cc(C#N)c2ccccc2n1 ZINC000068796654 170765772 /nfs/dbraw/zinc/76/57/72/170765772.db2.gz VOXNLSKPWNPFTD-SNVBAGLBSA-N 0 0 226.279 3.284 10 30 BGEERN CC[C@H](C)Oc1cc(C#N)c2ccccc2n1 ZINC000068796656 171356216 /nfs/dbraw/zinc/35/62/16/171356216.db2.gz VOXNLSKPWNPFTD-JTQLQIEISA-N 0 0 226.279 3.284 10 30 BGEERN Cc1ccsc1-c1csc(N)c1C#N ZINC000069635919 359687617 /nfs/dbraw/zinc/68/76/17/359687617.db2.gz RIXDTNKERAQCBR-UHFFFAOYSA-N 0 0 220.322 3.239 10 30 BGEERN Cc1ccsc1-c1csc(CC#N)n1 ZINC000069635954 359687566 /nfs/dbraw/zinc/68/75/66/359687566.db2.gz FNQYMLASADENRN-UHFFFAOYSA-N 0 0 220.322 3.246 10 30 BGEERN N#Cc1cccc(-c2csc(Cl)n2)c1 ZINC000069637466 181133842 /nfs/dbraw/zinc/13/38/42/181133842.db2.gz LRBDGCJTEHSGIE-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN C#CC(C)(C)Nc1ncc(Cl)cc1Cl ZINC000069682133 359769429 /nfs/dbraw/zinc/76/94/29/359769429.db2.gz JDNLJKQNNCSFSW-UHFFFAOYSA-N 0 0 229.110 3.212 10 30 BGEERN C#CCC[NH2+]Cc1c(Cl)cccc1Cl ZINC000069768115 642904374 /nfs/dbraw/zinc/90/43/74/642904374.db2.gz OVANMRQYNCBEQJ-UHFFFAOYSA-N 0 0 228.122 3.106 10 30 BGEERN C#CCC[NH2+]Cc1cccc(Cl)c1Cl ZINC000069768225 642903297 /nfs/dbraw/zinc/90/32/97/642903297.db2.gz PLCCRLCNASMDEV-UHFFFAOYSA-N 0 0 228.122 3.106 10 30 BGEERN O=C1C=CO[C@H](c2ccc(Cl)c(F)c2)C1 ZINC000069850494 360702945 /nfs/dbraw/zinc/70/29/45/360702945.db2.gz JDGDAVQGYFXVAH-NSHDSACASA-N 0 0 226.634 3.023 10 30 BGEERN O=C1C=CO[C@@H](c2ccc(Cl)c(F)c2)C1 ZINC000069850496 360702933 /nfs/dbraw/zinc/70/29/33/360702933.db2.gz JDGDAVQGYFXVAH-LLVKDONJSA-N 0 0 226.634 3.023 10 30 BGEERN CCCC1CCC2(CC1)CC(=O)C=CO2 ZINC000069852216 360724290 /nfs/dbraw/zinc/72/42/90/360724290.db2.gz ZPXOWVAQVZSGMY-UHFFFAOYSA-N 0 0 208.301 3.219 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@]2(CC(=O)C=CO2)C1 ZINC000069852268 360722106 /nfs/dbraw/zinc/72/21/06/360722106.db2.gz YHNRXYJJBWZYDM-ZWNOBZJWSA-N 0 0 208.301 3.075 10 30 BGEERN C[C@H]1CC(C)(C)C[C@]2(CC(=O)C=CO2)C1 ZINC000069852270 360722485 /nfs/dbraw/zinc/72/24/85/360722485.db2.gz YHNRXYJJBWZYDM-GXFFZTMASA-N 0 0 208.301 3.075 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@@]2(CC(=O)C=CO2)C1 ZINC000069852271 360722370 /nfs/dbraw/zinc/72/23/70/360722370.db2.gz YHNRXYJJBWZYDM-MFKMUULPSA-N 0 0 208.301 3.075 10 30 BGEERN C[C@H]1CC(C)(C)C[C@@]2(CC(=O)C=CO2)C1 ZINC000069852273 360722315 /nfs/dbraw/zinc/72/23/15/360722315.db2.gz YHNRXYJJBWZYDM-GWCFXTLKSA-N 0 0 208.301 3.075 10 30 BGEERN C[C@]1(c2ccccc2Cl)CC(=O)C=CO1 ZINC000069852280 360721782 /nfs/dbraw/zinc/72/17/82/360721782.db2.gz FETYABMIMKJZBE-GFCCVEGCSA-N 0 0 222.671 3.058 10 30 BGEERN C[C@@]1(c2ccccc2Cl)CC(=O)C=CO1 ZINC000069852281 360722865 /nfs/dbraw/zinc/72/28/65/360722865.db2.gz FETYABMIMKJZBE-LBPRGKRZSA-N 0 0 222.671 3.058 10 30 BGEERN CC(C)C1CCC2(CC1)CC(=O)C=CO2 ZINC000069852327 360722976 /nfs/dbraw/zinc/72/29/76/360722976.db2.gz QVHWIIATKBHNKL-UHFFFAOYSA-N 0 0 208.301 3.075 10 30 BGEERN CC(C)[C@]1(c2cccs2)CC(=O)C=CO1 ZINC000069852373 360723637 /nfs/dbraw/zinc/72/36/37/360723637.db2.gz ZKAXHQROKFIEMH-LBPRGKRZSA-N 0 0 222.309 3.103 10 30 BGEERN CC(C)[C@@]1(c2cccs2)CC(=O)C=CO1 ZINC000069852375 360723144 /nfs/dbraw/zinc/72/31/44/360723144.db2.gz ZKAXHQROKFIEMH-GFCCVEGCSA-N 0 0 222.309 3.103 10 30 BGEERN C[C@]1(c2cccc(Cl)c2)CC(=O)C=CO1 ZINC000069852398 360723366 /nfs/dbraw/zinc/72/33/66/360723366.db2.gz KSXFGYQTUSNBNP-GFCCVEGCSA-N 0 0 222.671 3.058 10 30 BGEERN C[C@@]1(c2cccc(Cl)c2)CC(=O)C=CO1 ZINC000069852399 360723097 /nfs/dbraw/zinc/72/30/97/360723097.db2.gz KSXFGYQTUSNBNP-LBPRGKRZSA-N 0 0 222.671 3.058 10 30 BGEERN CCc1ccc([C@]2(C)CC(=O)C=CO2)s1 ZINC000069852407 360722832 /nfs/dbraw/zinc/72/28/32/360722832.db2.gz RQURRHJHFXPLHK-LBPRGKRZSA-N 0 0 222.309 3.029 10 30 BGEERN CCc1ccc([C@@]2(C)CC(=O)C=CO2)s1 ZINC000069852408 360722900 /nfs/dbraw/zinc/72/29/00/360722900.db2.gz RQURRHJHFXPLHK-GFCCVEGCSA-N 0 0 222.309 3.029 10 30 BGEERN C[C@@]1(c2ccc(Cl)s2)CC(=O)C=CO1 ZINC000069852431 360723211 /nfs/dbraw/zinc/72/32/11/360723211.db2.gz SONURYHDVUQLDL-JTQLQIEISA-N 0 0 228.700 3.120 10 30 BGEERN C[C@]1(c2ccc(Cl)cc2)CC(=O)C=CO1 ZINC000069852467 360722969 /nfs/dbraw/zinc/72/29/69/360722969.db2.gz ZAUTZBBNFQVINY-GFCCVEGCSA-N 0 0 222.671 3.058 10 30 BGEERN C[C@@]1(c2ccc(Cl)cc2)CC(=O)C=CO1 ZINC000069852468 360723302 /nfs/dbraw/zinc/72/33/02/360723302.db2.gz ZAUTZBBNFQVINY-LBPRGKRZSA-N 0 0 222.671 3.058 10 30 BGEERN C#CCOc1ccc(C(C)(C)CC)cc1 ZINC000070130686 374121243 /nfs/dbraw/zinc/12/12/43/374121243.db2.gz YLABAAYFDBYXEV-UHFFFAOYSA-N 0 0 202.297 3.386 10 30 BGEERN C[C@@H]1CCCN(c2ccccc2C#N)CC1 ZINC000070158081 176103231 /nfs/dbraw/zinc/10/32/31/176103231.db2.gz PTELAOMQGMXOCN-GFCCVEGCSA-N 0 0 214.312 3.185 10 30 BGEERN C[C@H]1CCCN(c2ccccc2C#N)CC1 ZINC000070158083 177105249 /nfs/dbraw/zinc/10/52/49/177105249.db2.gz PTELAOMQGMXOCN-LBPRGKRZSA-N 0 0 214.312 3.185 10 30 BGEERN CC(=O)c1ccc(C)cc1OCCCCC#N ZINC000070160274 187275188 /nfs/dbraw/zinc/27/51/88/187275188.db2.gz BYWXYCUWGXUDNU-UHFFFAOYSA-N 0 0 231.295 3.270 10 30 BGEERN C#CCCNc1ccc(N2CCCCC2)cc1 ZINC000070160791 533068453 /nfs/dbraw/zinc/06/84/53/533068453.db2.gz SDSUBWSMHPXJJC-UHFFFAOYSA-N 0 0 228.339 3.112 10 30 BGEERN N#Cc1ccccc1NCCOC1CCCCC1 ZINC000070167587 181147862 /nfs/dbraw/zinc/14/78/62/181147862.db2.gz XZUNTGHGHAIFPA-UHFFFAOYSA-N 0 0 244.338 3.319 10 30 BGEERN N#Cc1ccccc1Oc1cccc(C=O)c1 ZINC000070186315 349967378 /nfs/dbraw/zinc/96/73/78/349967378.db2.gz BAOCCJCCVVJUKY-UHFFFAOYSA-N 0 0 223.231 3.163 10 30 BGEERN N#Cc1ccc(N[C@@H]2COc3ccccc32)cc1 ZINC000070199469 134911509 /nfs/dbraw/zinc/91/15/09/134911509.db2.gz FVJSYCFIKCMZKF-CQSZACIVSA-N 0 0 236.274 3.104 10 30 BGEERN N#Cc1ccc(N[C@H]2COc3ccccc32)cc1 ZINC000070199470 371014560 /nfs/dbraw/zinc/01/45/60/371014560.db2.gz FVJSYCFIKCMZKF-AWEZNQCLSA-N 0 0 236.274 3.104 10 30 BGEERN CCOC(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000070251316 170244040 /nfs/dbraw/zinc/24/40/40/170244040.db2.gz IMAZSLRLGGJCSJ-UHFFFAOYSA-N 0 0 232.283 3.056 10 30 BGEERN CCCCC(=O)Nc1cc(Cl)ccc1C#N ZINC000070268689 384515160 /nfs/dbraw/zinc/51/51/60/384515160.db2.gz LJLCCOBHGNTCIC-UHFFFAOYSA-N 0 0 236.702 3.340 10 30 BGEERN N#Cc1ccc(Cl)cc1NC(=O)c1ccco1 ZINC000070268694 181111622 /nfs/dbraw/zinc/11/16/22/181111622.db2.gz XQTDAMHLCZEHCN-UHFFFAOYSA-N 0 0 246.653 3.057 10 30 BGEERN CC(C)CC(=O)Nc1cc(Cl)ccc1C#N ZINC000070268702 384515632 /nfs/dbraw/zinc/51/56/32/384515632.db2.gz FEKHVNZCOGUEBZ-UHFFFAOYSA-N 0 0 236.702 3.196 10 30 BGEERN CO[C@@H]1CCC[C@H](Nc2cccc(F)c2C#N)C1 ZINC000070326432 387065573 /nfs/dbraw/zinc/06/55/73/387065573.db2.gz QSRUSMARVCEMMX-WDEREUQCSA-N 0 0 248.301 3.067 10 30 BGEERN CO[C@H]1CCC[C@H](Nc2cccc(F)c2C#N)C1 ZINC000070326435 174882764 /nfs/dbraw/zinc/88/27/64/174882764.db2.gz QSRUSMARVCEMMX-QWRGUYRKSA-N 0 0 248.301 3.067 10 30 BGEERN CO[C@@H]1CCC[C@@H](Nc2cccc(F)c2C#N)C1 ZINC000070326436 387065995 /nfs/dbraw/zinc/06/59/95/387065995.db2.gz QSRUSMARVCEMMX-GHMZBOCLSA-N 0 0 248.301 3.067 10 30 BGEERN CO[C@H]1CCC[C@@H](Nc2cccc(F)c2C#N)C1 ZINC000070326438 387065001 /nfs/dbraw/zinc/06/50/01/387065001.db2.gz QSRUSMARVCEMMX-MNOVXSKESA-N 0 0 248.301 3.067 10 30 BGEERN CC[C@@H]1CCCc2sc(N)c(C#N)c21 ZINC000070567960 361563223 /nfs/dbraw/zinc/56/32/23/361563223.db2.gz IEAKQFXTPPQWRF-SSDOTTSWSA-N 0 0 206.314 3.032 10 30 BGEERN CC[C@H]1CCCc2sc(N)c(C#N)c21 ZINC000070567961 361563271 /nfs/dbraw/zinc/56/32/71/361563271.db2.gz IEAKQFXTPPQWRF-ZETCQYMHSA-N 0 0 206.314 3.032 10 30 BGEERN CC[C@@H]1CCCc2cc(C#N)c(Cl)nc21 ZINC000070568204 361563665 /nfs/dbraw/zinc/56/36/65/361563665.db2.gz DSBXOYJAKZSYMI-MRVPVSSYSA-N 0 0 220.703 3.437 10 30 BGEERN CC[C@H]1CCCc2cc(C#N)c(Cl)nc21 ZINC000070568205 345780179 /nfs/dbraw/zinc/78/01/79/345780179.db2.gz DSBXOYJAKZSYMI-QMMMGPOBSA-N 0 0 220.703 3.437 10 30 BGEERN CC(=O)/C=C/c1sc(Cl)nc1Cl ZINC000070586438 361574030 /nfs/dbraw/zinc/57/40/30/361574030.db2.gz GQCKYFNLQRXDLT-NSCUHMNNSA-N 0 0 222.096 3.052 10 30 BGEERN CC(=O)/C=C/c1ccc(Br)s1 ZINC000070586449 350543399 /nfs/dbraw/zinc/54/33/99/350543399.db2.gz FUYVFYKFFOPLKB-NSCUHMNNSA-N 0 0 231.114 3.113 10 30 BGEERN CC(=O)/C=C/c1cc(Br)cs1 ZINC000070586500 361574618 /nfs/dbraw/zinc/57/46/18/361574618.db2.gz QCTSATJGUGASHL-NSCUHMNNSA-N 0 0 231.114 3.113 10 30 BGEERN C=C(Cl)CSc1cc(N)cc(F)c1 ZINC000070588938 361578308 /nfs/dbraw/zinc/57/83/08/361578308.db2.gz SOYDSUPTZUXOSQ-UHFFFAOYSA-N 0 0 217.696 3.253 10 30 BGEERN C=CCCCOc1cccc([C@H](C)O)c1 ZINC000070592816 643046934 /nfs/dbraw/zinc/04/69/34/643046934.db2.gz FPTVXIKDVFVASR-NSHDSACASA-N 0 0 206.285 3.085 10 30 BGEERN C=CCCCOc1cccc([C@@H](C)O)c1 ZINC000070592817 643046580 /nfs/dbraw/zinc/04/65/80/643046580.db2.gz FPTVXIKDVFVASR-LLVKDONJSA-N 0 0 206.285 3.085 10 30 BGEERN C=CCC[C@@H]1CCc2ccccc2C1=O ZINC000070592949 361579150 /nfs/dbraw/zinc/57/91/50/361579150.db2.gz SENFKGBBTUTMBV-GFCCVEGCSA-N 0 0 200.281 3.398 10 30 BGEERN C=CCC[C@H]1CCc2ccccc2C1=O ZINC000070592950 361579491 /nfs/dbraw/zinc/57/94/91/361579491.db2.gz SENFKGBBTUTMBV-LBPRGKRZSA-N 0 0 200.281 3.398 10 30 BGEERN C=CCCC(=O)c1cccc(OCC)c1 ZINC000070593420 361579725 /nfs/dbraw/zinc/57/97/25/361579725.db2.gz GTXGQGGULFWJRK-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=CCCC(=O)c1cc(F)c(F)c(F)c1 ZINC000070593505 345789321 /nfs/dbraw/zinc/78/93/21/345789321.db2.gz QFVGHDUYGTTYAQ-UHFFFAOYSA-N 0 0 214.186 3.253 10 30 BGEERN C=CCC[C@@H](O)c1cccc(OCC)c1 ZINC000070593623 361579556 /nfs/dbraw/zinc/57/95/56/361579556.db2.gz YOFKITGOHGGCHJ-CYBMUJFWSA-N 0 0 206.285 3.085 10 30 BGEERN C=CCC[C@H](O)c1cccc(OCC)c1 ZINC000070593624 361579185 /nfs/dbraw/zinc/57/91/85/361579185.db2.gz YOFKITGOHGGCHJ-ZDUSSCGKSA-N 0 0 206.285 3.085 10 30 BGEERN C=CCC[C@H](O)c1cccc(Br)c1 ZINC000070593689 361579541 /nfs/dbraw/zinc/57/95/41/361579541.db2.gz HOOLKQJGXRLEDW-NSHDSACASA-N 0 0 241.128 3.449 10 30 BGEERN C=CCC[C@@H](O)c1cccc(Br)c1 ZINC000070593690 361579334 /nfs/dbraw/zinc/57/93/34/361579334.db2.gz HOOLKQJGXRLEDW-LLVKDONJSA-N 0 0 241.128 3.449 10 30 BGEERN CC=CC(=O)c1ccc(Br)s1 ZINC000070597537 353259831 /nfs/dbraw/zinc/25/98/31/353259831.db2.gz JWOWXPYKVHBXHW-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN CC=C=CC(=O)c1ccc(Br)s1 ZINC000070597562 361582914 /nfs/dbraw/zinc/58/29/14/361582914.db2.gz ZVFSDERALGZLAE-UHFFFAOYSA-N 0 0 243.125 3.107 10 30 BGEERN CC=CC(=O)c1cc(Br)cs1 ZINC000070598582 361580388 /nfs/dbraw/zinc/58/03/88/361580388.db2.gz RGYXNNKMXZOMGJ-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN CC=C=CC(=O)c1cc(Br)cs1 ZINC000070598618 361580760 /nfs/dbraw/zinc/58/07/60/361580760.db2.gz ZUBNUJZINUSKOZ-UHFFFAOYSA-N 0 0 243.125 3.107 10 30 BGEERN CCO/C=C/C(=O)c1ccc(F)cc1Cl ZINC000070602648 537873046 /nfs/dbraw/zinc/87/30/46/537873046.db2.gz OELGFAUFQHKVHK-AATRIKPKSA-N 0 0 228.650 3.212 10 30 BGEERN C[C@@H](CC#N)Sc1ccc(Cl)cn1 ZINC000070614906 343952698 /nfs/dbraw/zinc/95/26/98/343952698.db2.gz UAAMDHYGHMTYAK-ZETCQYMHSA-N 0 0 212.705 3.129 10 30 BGEERN C[C@H](CC#N)Sc1ccc(Cl)cn1 ZINC000070614907 361629175 /nfs/dbraw/zinc/62/91/75/361629175.db2.gz UAAMDHYGHMTYAK-SSDOTTSWSA-N 0 0 212.705 3.129 10 30 BGEERN Nc1ccc(C(=O)C2=CCCC2)c(Cl)c1 ZINC000070671434 374170729 /nfs/dbraw/zinc/17/07/29/374170729.db2.gz MHPYYLNKDGSJCD-UHFFFAOYSA-N 0 0 221.687 3.215 10 30 BGEERN Nc1cccc(Cl)c1C(=O)C1=CCCC1 ZINC000070671436 374171495 /nfs/dbraw/zinc/17/14/95/374171495.db2.gz PQUIBZMLXLQZKC-UHFFFAOYSA-N 0 0 221.687 3.215 10 30 BGEERN Nc1ccc(Cl)cc1C(=O)C1=CCCC1 ZINC000070671445 343953970 /nfs/dbraw/zinc/95/39/70/343953970.db2.gz ZUWYCSGRVHAZKN-UHFFFAOYSA-N 0 0 221.687 3.215 10 30 BGEERN Nc1ccc(Cl)c(C(=O)C2=CCCC2)c1 ZINC000070671453 374171167 /nfs/dbraw/zinc/17/11/67/374171167.db2.gz VBGOJBRSSUBAMF-UHFFFAOYSA-N 0 0 221.687 3.215 10 30 BGEERN Cc1ccsc1[C@H]1OCCC[C@H]1C#N ZINC000070672832 374174983 /nfs/dbraw/zinc/17/49/83/374174983.db2.gz DDPMDKMZSMOORM-UWVGGRQHSA-N 0 0 207.298 3.048 10 30 BGEERN Cc1ccsc1[C@@H]1OCCC[C@H]1C#N ZINC000070672837 374173642 /nfs/dbraw/zinc/17/36/42/374173642.db2.gz DDPMDKMZSMOORM-VHSXEESVSA-N 0 0 207.298 3.048 10 30 BGEERN Cc1ccsc1[C@H]1OCCC[C@@H]1C#N ZINC000070672839 374172757 /nfs/dbraw/zinc/17/27/57/374172757.db2.gz DDPMDKMZSMOORM-ZJUUUORDSA-N 0 0 207.298 3.048 10 30 BGEERN Cc1ccsc1[C@@H]1OCCC[C@@H]1C#N ZINC000070672842 374173237 /nfs/dbraw/zinc/17/32/37/374173237.db2.gz DDPMDKMZSMOORM-NXEZZACHSA-N 0 0 207.298 3.048 10 30 BGEERN C=C(Cl)Cn1ccc2c1cccc2C=O ZINC000070735307 353260663 /nfs/dbraw/zinc/26/06/63/353260663.db2.gz SCUQJXNIPROKFA-UHFFFAOYSA-N 0 0 219.671 3.206 10 30 BGEERN C=C(Cl)Cn1cc(C=O)c2ccccc21 ZINC000070735352 374186029 /nfs/dbraw/zinc/18/60/29/374186029.db2.gz JDBIRXHJGGKWEA-UHFFFAOYSA-N 0 0 219.671 3.206 10 30 BGEERN O=CCCCc1cc(Br)cs1 ZINC000070738960 182850661 /nfs/dbraw/zinc/85/06/61/182850661.db2.gz FFXJWBCWTKOESH-UHFFFAOYSA-N 0 0 233.130 3.032 10 30 BGEERN O=CCCCc1cccc(C(F)(F)F)c1 ZINC000070739031 384135958 /nfs/dbraw/zinc/13/59/58/384135958.db2.gz YCXBLQFXUDTRSR-UHFFFAOYSA-N 0 0 216.202 3.227 10 30 BGEERN C[C@H](Nc1ccc(C#N)cc1)c1nccs1 ZINC000070942149 176932669 /nfs/dbraw/zinc/93/26/69/176932669.db2.gz JQBOYSQBXCCOEZ-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cc1)c1nccs1 ZINC000070942150 384478205 /nfs/dbraw/zinc/47/82/05/384478205.db2.gz JQBOYSQBXCCOEZ-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN N#Cc1cc(N)ccc1Oc1cc(F)ccc1F ZINC000071166947 181088972 /nfs/dbraw/zinc/08/89/72/181088972.db2.gz PPRFRVHIYLPZBF-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1ccnc(Oc2cc(F)ccc2F)c1 ZINC000071167740 181157933 /nfs/dbraw/zinc/15/79/33/181157933.db2.gz AKCSFBCUAIVDCH-UHFFFAOYSA-N 0 0 232.189 3.024 10 30 BGEERN N#Cc1cccnc1Oc1cc(F)ccc1F ZINC000071167742 181154086 /nfs/dbraw/zinc/15/40/86/181154086.db2.gz OSRHMPVKBOTVQE-UHFFFAOYSA-N 0 0 232.189 3.024 10 30 BGEERN C[C@@H]1CCC[C@@H]1NC(=O)C1(C#N)CCCCCC1 ZINC000071209341 176128528 /nfs/dbraw/zinc/12/85/28/176128528.db2.gz UJHJYOFJZLWLDC-OLZOCXBDSA-N 0 0 248.370 3.155 10 30 BGEERN C[C@H]1CCC[C@@H]1NC(=O)C1(C#N)CCCCCC1 ZINC000071209342 177124071 /nfs/dbraw/zinc/12/40/71/177124071.db2.gz UJHJYOFJZLWLDC-STQMWFEESA-N 0 0 248.370 3.155 10 30 BGEERN C[C@@H]1CCC[C@H]1NC(=O)C1(C#N)CCCCCC1 ZINC000071209343 187275334 /nfs/dbraw/zinc/27/53/34/187275334.db2.gz UJHJYOFJZLWLDC-CHWSQXEVSA-N 0 0 248.370 3.155 10 30 BGEERN C[C@H]1CCC[C@H]1NC(=O)C1(C#N)CCCCCC1 ZINC000071209344 177140874 /nfs/dbraw/zinc/14/08/74/177140874.db2.gz UJHJYOFJZLWLDC-QWHCGFSZSA-N 0 0 248.370 3.155 10 30 BGEERN CC(C)Oc1ccc(C#N)c2ccccc12 ZINC000071451092 167291072 /nfs/dbraw/zinc/29/10/72/167291072.db2.gz MWFJSJKJPZUHFS-UHFFFAOYSA-N 0 0 211.264 3.499 10 30 BGEERN CCCOc1cc(C)c(Cl)cc1C#N ZINC000071454708 169314818 /nfs/dbraw/zinc/31/48/18/169314818.db2.gz OKCIMOIPKSQWLC-UHFFFAOYSA-N 0 0 209.676 3.309 10 30 BGEERN Cc1cc(OC(C)C)c(C#N)cc1Cl ZINC000071454800 178206340 /nfs/dbraw/zinc/20/63/40/178206340.db2.gz ASDPUYOFEXWOKJ-UHFFFAOYSA-N 0 0 209.676 3.307 10 30 BGEERN CCn1c(Cl)c(C#N)c2ccccc21 ZINC000071464898 172144177 /nfs/dbraw/zinc/14/41/77/172144177.db2.gz OWCDTUDYZWAPFV-UHFFFAOYSA-N 0 0 204.660 3.186 10 30 BGEERN Cc1cccc2c(C#N)c(Cl)n(C)c21 ZINC000071465230 179209267 /nfs/dbraw/zinc/20/92/67/179209267.db2.gz GUBRFQLLQZYDPT-UHFFFAOYSA-N 0 0 204.660 3.012 10 30 BGEERN N#Cc1c(Cl)[nH]c2ccc(Cl)cc12 ZINC000071465308 181072977 /nfs/dbraw/zinc/07/29/77/181072977.db2.gz JCEUOIVNHKXFQO-UHFFFAOYSA-N 0 0 211.051 3.346 10 30 BGEERN Cc1ccc2c(C#N)c(Cl)[nH]c2c1C ZINC000071465587 178937785 /nfs/dbraw/zinc/93/77/85/178937785.db2.gz YFMWAUOYIWQDQP-UHFFFAOYSA-N 0 0 204.660 3.310 10 30 BGEERN Cc1cc2[nH]c(Cl)c(C#N)c2cc1C ZINC000071465712 178277214 /nfs/dbraw/zinc/27/72/14/178277214.db2.gz WDSJIMDBHQPLDY-UHFFFAOYSA-N 0 0 204.660 3.310 10 30 BGEERN N#Cc1c(Cl)[nH]c2c1cccc2Cl ZINC000071465999 181072324 /nfs/dbraw/zinc/07/23/24/181072324.db2.gz CSOQYOMOFAYQPC-UHFFFAOYSA-N 0 0 211.051 3.346 10 30 BGEERN N#Cc1c(Cl)[nH]c2cc(Cl)ccc12 ZINC000071466420 181073020 /nfs/dbraw/zinc/07/30/20/181073020.db2.gz RMHYMAKAOWOYSX-UHFFFAOYSA-N 0 0 211.051 3.346 10 30 BGEERN C=C(C)CC(=O)c1ccccc1OCC ZINC000071508903 188113881 /nfs/dbraw/zinc/11/38/81/188113881.db2.gz LWXZSBDDICJYGK-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=C(C)CC(=O)c1cccc(OCC)c1 ZINC000071508904 188113909 /nfs/dbraw/zinc/11/39/09/188113909.db2.gz LNHYJWIHJDZEGU-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=C(C)CC(=O)c1ccc(OCC)cc1 ZINC000071508905 188114105 /nfs/dbraw/zinc/11/41/05/188114105.db2.gz HKLLDGFMPRBLBB-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=C(C)C(=O)c1cc(C)c(OC)cc1C ZINC000071508931 388096436 /nfs/dbraw/zinc/09/64/36/388096436.db2.gz LUHBVHCSOOIBFJ-UHFFFAOYSA-N 0 0 204.269 3.071 10 30 BGEERN C=CC(=O)c1ccc(OCCCC)cc1 ZINC000071508937 187260339 /nfs/dbraw/zinc/26/03/39/187260339.db2.gz CZBDUHWVJIGMRW-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=CC(=O)c1ccc(OC(C)(C)C)cc1 ZINC000071508940 362005040 /nfs/dbraw/zinc/00/50/40/362005040.db2.gz VZWVPVRAZYHECL-UHFFFAOYSA-N 0 0 204.269 3.233 10 30 BGEERN COc1c(C)cc(CCS)c(C)c1C ZINC000071512317 174923228 /nfs/dbraw/zinc/92/32/28/174923228.db2.gz IEFOMWLZIJZVGR-UHFFFAOYSA-N 0 0 210.342 3.093 10 30 BGEERN C=C(C)C(=O)c1cc(Cl)ccc1OC ZINC000071518062 388445034 /nfs/dbraw/zinc/44/50/34/388445034.db2.gz KTXYGYXJXWJRLX-UHFFFAOYSA-N 0 0 210.660 3.107 10 30 BGEERN C=C(C)C(=O)c1ccc(OC)cc1Cl ZINC000071518067 188305552 /nfs/dbraw/zinc/30/55/52/188305552.db2.gz GBXDEMHWQALCAP-UHFFFAOYSA-N 0 0 210.660 3.107 10 30 BGEERN COc1cc(C)c(Cl)cc1CCS ZINC000071519909 174959805 /nfs/dbraw/zinc/95/98/05/174959805.db2.gz JSLQRRKVQYZCLH-UHFFFAOYSA-N 0 0 216.733 3.129 10 30 BGEERN C=C(C)C(=O)c1ccc(Br)s1 ZINC000071535067 362008521 /nfs/dbraw/zinc/00/85/21/362008521.db2.gz HWJMBZBPLJJZQX-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN C=C(C)C(=O)c1cc(Br)cs1 ZINC000071535068 362007738 /nfs/dbraw/zinc/00/77/38/362007738.db2.gz JNESPTQBIWCCRK-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN N#Cc1ccc(Nc2ccc(F)cc2C#N)cc1 ZINC000071547598 181126903 /nfs/dbraw/zinc/12/69/03/181126903.db2.gz CVBOCMNNPYEMRK-UHFFFAOYSA-N 0 0 237.237 3.313 10 30 BGEERN CC(=O)/C=C/c1ccc(C)c(Br)c1 ZINC000071549243 384172016 /nfs/dbraw/zinc/17/20/16/384172016.db2.gz RAQRLDLSRCRTCA-GQCTYLIASA-N 0 0 239.112 3.360 10 30 BGEERN CC(=O)/C=C/c1ccc(Br)cc1C ZINC000071549244 343964759 /nfs/dbraw/zinc/96/47/59/343964759.db2.gz FRSYBCBIWPJIBR-ONEGZZNKSA-N 0 0 239.112 3.360 10 30 BGEERN CC(=O)/C=C/c1ccc(Br)c(C)c1 ZINC000071549245 362009279 /nfs/dbraw/zinc/00/92/79/362009279.db2.gz YTAPRRKKNLETGR-ONEGZZNKSA-N 0 0 239.112 3.360 10 30 BGEERN CC(C)(C)c1ccc(-c2nc(CC#N)no2)cc1 ZINC000071550571 188288458 /nfs/dbraw/zinc/28/84/58/188288458.db2.gz PAWILHIQTDYMIA-UHFFFAOYSA-N 0 0 241.294 3.100 10 30 BGEERN N#C[C@H]1c2ccccc2CCN1Cc1ccccc1 ZINC000071615007 181070768 /nfs/dbraw/zinc/07/07/68/181070768.db2.gz ODRUROFSSYDHFL-KRWDZBQOSA-N 0 0 248.329 3.310 10 30 BGEERN N#C[C@@H]1c2ccccc2CCN1Cc1ccccc1 ZINC000071615009 181061744 /nfs/dbraw/zinc/06/17/44/181061744.db2.gz ODRUROFSSYDHFL-QGZVFWFLSA-N 0 0 248.329 3.310 10 30 BGEERN FC(F)(F)C(F)(F)C(F)(F)Cl ZINC000071617590 384173235 /nfs/dbraw/zinc/17/32/35/384173235.db2.gz XXSZLFRJEKKBDJ-UHFFFAOYSA-N 0 0 204.472 3.016 10 30 BGEERN N#Cc1ccc(Oc2ccc(C=O)cc2)c(F)c1 ZINC000071621099 384225349 /nfs/dbraw/zinc/22/53/49/384225349.db2.gz ARHWMHDEBZNNKQ-UHFFFAOYSA-N 0 0 241.221 3.302 10 30 BGEERN CC(C)(C)c1cc2cc([N+](=O)[O-])cc(C#N)c2[nH]1 ZINC000071625040 384226059 /nfs/dbraw/zinc/22/60/59/384226059.db2.gz BSJQIBDHKIHBHB-UHFFFAOYSA-N 0 0 243.266 3.245 10 30 BGEERN CCn1c2ccc(Cl)cc2nc1CS ZINC000071744439 172145048 /nfs/dbraw/zinc/14/50/48/172145048.db2.gz XNTFMQDIURDJFK-UHFFFAOYSA-N 0 0 226.732 3.139 10 30 BGEERN C/C=C(\Br)C(=O)c1ccccc1 ZINC000071778811 368411223 /nfs/dbraw/zinc/41/12/23/368411223.db2.gz YXKFADXCABEENN-MBXJOHMKSA-N 0 0 225.085 3.168 10 30 BGEERN C=C1OC(=O)[C@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@H]12 ZINC000071789421 188047878 /nfs/dbraw/zinc/04/78/78/188047878.db2.gz OTPSZFCBMLHLJG-NYMYIZQJSA-N 0 0 232.323 3.446 10 30 BGEERN C#Cc1cc(C(F)(F)F)ccc1Cl ZINC000071792979 188221245 /nfs/dbraw/zinc/22/12/45/188221245.db2.gz TVUXESVWDWTCRL-UHFFFAOYSA-N 0 0 204.578 3.340 10 30 BGEERN CCN(C(C)=O)c1cccc(C(=O)C=C(C)C)c1 ZINC000071974055 384190748 /nfs/dbraw/zinc/19/07/48/384190748.db2.gz OLEHAIFCJSTVBF-UHFFFAOYSA-N 0 0 245.322 3.208 10 30 BGEERN N#Cc1ccc2c(c1)Oc1ccccc1N2 ZINC000072109076 181132798 /nfs/dbraw/zinc/13/27/98/181132798.db2.gz GVULGBMMUORKKO-UHFFFAOYSA-N 0 0 208.220 3.408 10 30 BGEERN C=CCc1ccc(O)c(-c2ccc(O)cc2)c1 ZINC000072118464 187533237 /nfs/dbraw/zinc/53/32/37/187533237.db2.gz PHARZSAWYNACPU-UHFFFAOYSA-N 0 0 226.275 3.493 10 30 BGEERN N#Cc1ccc(-c2ccc3oc(=O)ccc3c2)cc1 ZINC000072123087 181095029 /nfs/dbraw/zinc/09/50/29/181095029.db2.gz JBCWQDMKFTUORP-UHFFFAOYSA-N 0 0 247.253 3.332 10 30 BGEERN N#Cc1cccc(-c2ccc3oc(=O)ccc3c2)c1 ZINC000072128583 181133788 /nfs/dbraw/zinc/13/37/88/181133788.db2.gz IQNOYQLGZWAEFU-UHFFFAOYSA-N 0 0 247.253 3.332 10 30 BGEERN C#Cn1ccnc1C#Cc1ccc(C(C)(C)C)cc1 ZINC000072177065 166225936 /nfs/dbraw/zinc/22/59/36/166225936.db2.gz MONIAAWSBHMCGB-UHFFFAOYSA-N 0 0 248.329 3.019 10 30 BGEERN N#Cc1ccc(Br)cc1C(F)F ZINC000072188046 181097245 /nfs/dbraw/zinc/09/72/45/181097245.db2.gz ZBMBHUIHCFKBAH-UHFFFAOYSA-N 0 0 232.027 3.258 10 30 BGEERN N#Cc1cc(Br)ccc1C1CC1 ZINC000072193335 181081545 /nfs/dbraw/zinc/08/15/45/181081545.db2.gz ABAGCVZENHUPNA-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN N#Cc1cc(C2CC2)ccc1Br ZINC000072193343 181085135 /nfs/dbraw/zinc/08/51/35/181085135.db2.gz ZGZYMMYXOWQKEN-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN N#Cc1ccc(Br)cc1C1CC1 ZINC000072193351 181096849 /nfs/dbraw/zinc/09/68/49/181096849.db2.gz NXTOHBJNPKCRAN-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN N#Cc1cc(Br)cc(C2CC2)c1 ZINC000072193359 181081657 /nfs/dbraw/zinc/08/16/57/181081657.db2.gz DIGVXCGIGJPROH-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN N#Cc1ccc(C2CC2)cc1Br ZINC000072193365 191004608 /nfs/dbraw/zinc/00/46/08/191004608.db2.gz VQNMIDBWDLAFFR-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN N#Cc1ccc(Br)c(C2CC2)c1 ZINC000072193371 181096689 /nfs/dbraw/zinc/09/66/89/181096689.db2.gz IAFPKXUHZCNLHW-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN N#Cc1ccc(C2CC2)c(Br)c1 ZINC000072193378 385039245 /nfs/dbraw/zinc/03/92/45/385039245.db2.gz PUXKFQNDZQWCSY-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN C[C@H](OCC#N)c1ccc(Br)cc1 ZINC000072210001 525899801 /nfs/dbraw/zinc/89/98/01/525899801.db2.gz XYTXHIARJNXUHP-QMMMGPOBSA-N 0 0 240.100 3.050 10 30 BGEERN C[C@@H](OCC#N)c1ccc(Br)cc1 ZINC000072210002 525900689 /nfs/dbraw/zinc/90/06/89/525900689.db2.gz XYTXHIARJNXUHP-MRVPVSSYSA-N 0 0 240.100 3.050 10 30 BGEERN C=CCN(CC)C(=O)C/C=C/c1ccccc1 ZINC000072236057 166325931 /nfs/dbraw/zinc/32/59/31/166325931.db2.gz YZWBGZWMTUMYAQ-DHZHZOJOSA-N 0 0 229.323 3.124 10 30 BGEERN N#Cc1ccc2c3c(cccc31)-c1nccnc1-2 ZINC000072236471 188306658 /nfs/dbraw/zinc/30/66/58/188306658.db2.gz MQFUOSGJIOTSNP-UHFFFAOYSA-N 0 0 229.242 3.149 10 30 BGEERN CC(C)c1cccc2c(OCC#N)ccnc21 ZINC000072236879 384845006 /nfs/dbraw/zinc/84/50/06/384845006.db2.gz XCJLHOBOCGZUDC-UHFFFAOYSA-N 0 0 226.279 3.261 10 30 BGEERN O/N=C\c1ccc(F)c(Oc2ccccc2)c1 ZINC000072265884 384887668 /nfs/dbraw/zinc/88/76/68/384887668.db2.gz DBGJLFKUOLXQGH-DHDCSXOGSA-N 0 0 231.226 3.426 10 30 BGEERN N#Cc1c(Cl)c2occc2nc1C(F)(F)F ZINC000072267257 181072330 /nfs/dbraw/zinc/07/23/30/181072330.db2.gz QUVRXCZMOUEPEC-UHFFFAOYSA-N 0 0 246.575 3.372 10 30 BGEERN CCCCCCCC[C@@H](C)OS(C)(=O)=O ZINC000072399638 398295590 /nfs/dbraw/zinc/29/55/90/398295590.db2.gz HPSIUOJRGICRRA-LLVKDONJSA-N 0 0 236.377 3.102 10 30 in-vitro BGEERN CCCCCCCC[C@H](C)OS(C)(=O)=O ZINC000072399639 168654081 /nfs/dbraw/zinc/65/40/81/168654081.db2.gz HPSIUOJRGICRRA-NSHDSACASA-N 0 0 236.377 3.102 10 30 in-vitro BGEERN CC1=C(CCC#N)C(=O)Nc2ccccc2S1 ZINC000072416388 168087334 /nfs/dbraw/zinc/08/73/34/168087334.db2.gz IOYUNPBEAALLEP-UHFFFAOYSA-N 0 0 244.319 3.309 10 30 BGEERN CCC(=O)[C@@H](C#N)c1cccc2ccccc21 ZINC000072417138 168251693 /nfs/dbraw/zinc/25/16/93/168251693.db2.gz PHHCKMXCHLROQO-AWEZNQCLSA-N 0 0 223.275 3.426 10 30 BGEERN CCC(=O)[C@H](C#N)c1cccc2ccccc21 ZINC000072417139 168252601 /nfs/dbraw/zinc/25/26/01/168252601.db2.gz PHHCKMXCHLROQO-CQSZACIVSA-N 0 0 223.275 3.426 10 30 BGEERN N#Cc1cccc2c1Nc1ccccc1CC2 ZINC000072417461 181144286 /nfs/dbraw/zinc/14/42/86/181144286.db2.gz QZEBWTTVBCKLGP-UHFFFAOYSA-N 0 0 220.275 3.400 10 30 BGEERN C[C@@H]1CC(C)(C)Nc2c(C#N)cccc21 ZINC000072417462 176052776 /nfs/dbraw/zinc/05/27/76/176052776.db2.gz CWCVGXAIVZOBSP-SECBINFHSA-N 0 0 200.285 3.256 10 30 BGEERN C[C@H]1CC(C)(C)Nc2c(C#N)cccc21 ZINC000072417463 177064115 /nfs/dbraw/zinc/06/41/15/177064115.db2.gz CWCVGXAIVZOBSP-VIFPVBQESA-N 0 0 200.285 3.256 10 30 BGEERN CC(=O)c1sc(N)c(C#N)c1-c1ccccc1 ZINC000072417631 343958855 /nfs/dbraw/zinc/95/88/55/343958855.db2.gz FBIYMZPZXOOCJU-UHFFFAOYSA-N 0 0 242.303 3.072 10 30 BGEERN C=CC[C@H](NC(=O)OC(C)(C)C)C(C)C ZINC000072481979 187359749 /nfs/dbraw/zinc/35/97/49/187359749.db2.gz KULMJAKDQDSUPM-JTQLQIEISA-N 0 0 213.321 3.112 10 30 BGEERN C=CC[C@@H](CCC)NC(=O)OC(C)(C)C ZINC000072481983 188221466 /nfs/dbraw/zinc/22/14/66/188221466.db2.gz IVUJCEAEFHYMLP-JTQLQIEISA-N 0 0 213.321 3.256 10 30 BGEERN C=CCC1(NC(=O)OC(C)(C)C)CCC1 ZINC000072482005 188047163 /nfs/dbraw/zinc/04/71/63/188047163.db2.gz APIHVVUKXANZLW-UHFFFAOYSA-N 0 0 211.305 3.010 10 30 BGEERN C=CCNC(=O)C1(c2ccc(Cl)cc2)CCC1 ZINC000072513664 166363287 /nfs/dbraw/zinc/36/32/87/166363287.db2.gz XNQKIUIEJFAAKD-UHFFFAOYSA-N 0 0 249.741 3.064 10 30 BGEERN C=CCNC(=O)N[C@H](C)c1ccc(C(C)C)cc1 ZINC000073043211 325186772 /nfs/dbraw/zinc/18/67/72/325186772.db2.gz IYTDCZVRSRLJNI-GFCCVEGCSA-N 0 0 246.354 3.356 10 30 BGEERN C=CCNC(=O)N[C@@H](C)c1ccc(C(C)C)cc1 ZINC000073043213 325187039 /nfs/dbraw/zinc/18/70/39/325187039.db2.gz IYTDCZVRSRLJNI-LBPRGKRZSA-N 0 0 246.354 3.356 10 30 BGEERN CCCCCCCCCC(=O)[C@H](C)O ZINC000073158329 187425573 /nfs/dbraw/zinc/42/55/73/187425573.db2.gz DDOBXUKJSZCNLH-NSHDSACASA-N 0 0 200.322 3.077 10 30 BGEERN C=C(C)[C@H](C)N(O)c1ccc2ccccc2n1 ZINC000073158738 387867755 /nfs/dbraw/zinc/86/77/55/387867755.db2.gz OZPQZRYNHHVXPB-NSHDSACASA-N 0 0 228.295 3.395 10 30 BGEERN C=C(C)[C@@H](C)N(O)c1ccc2ccccc2n1 ZINC000073158745 357354478 /nfs/dbraw/zinc/35/44/78/357354478.db2.gz OZPQZRYNHHVXPB-LLVKDONJSA-N 0 0 228.295 3.395 10 30 BGEERN CCCCCCCCN1SCCC1=O ZINC000073166954 168652853 /nfs/dbraw/zinc/65/28/53/168652853.db2.gz AVGVFDSUDIUXEU-UHFFFAOYSA-N 0 0 215.362 3.227 10 30 BGEERN CCCCCCCCC(=O)[C@@H](O)CC ZINC000073168154 188114659 /nfs/dbraw/zinc/11/46/59/188114659.db2.gz XWVPMEADCKKVQX-NSHDSACASA-N 0 0 200.322 3.077 10 30 BGEERN N#Cc1ccc(-c2ccc(Cl)cc2N)o1 ZINC000073640489 181094690 /nfs/dbraw/zinc/09/46/90/181094690.db2.gz IPXRGYGAOOIZJZ-UHFFFAOYSA-N 0 0 218.643 3.054 10 30 BGEERN Cc1cc(-c2ccc(C#N)o2)c(N)cc1Cl ZINC000073640497 388641652 /nfs/dbraw/zinc/64/16/52/388641652.db2.gz OAABHLGQFJKNSF-UHFFFAOYSA-N 0 0 232.670 3.362 10 30 BGEERN CC(C)(C)COc1ccc(CC#N)cc1 ZINC000073711489 188288266 /nfs/dbraw/zinc/28/82/66/188288266.db2.gz IDJMIWDPAVPJAA-UHFFFAOYSA-N 0 0 203.285 3.178 10 30 BGEERN O=C1CCCC/C1=C\c1ccc(F)cc1 ZINC000073733852 182725482 /nfs/dbraw/zinc/72/54/82/182725482.db2.gz QHIXANQMFMPMDV-PKNBQFBNSA-N 0 0 204.244 3.352 10 30 BGEERN CCOC(=O)[C@H](C#N)Cc1ccc(C(C)C)cc1 ZINC000074467751 170263009 /nfs/dbraw/zinc/26/30/09/170263009.db2.gz IYXUZEATTGPSNL-AWEZNQCLSA-N 0 0 245.322 3.055 10 30 BGEERN CCOC(=O)[C@@H](C#N)Cc1ccc(C(C)C)cc1 ZINC000074467755 170244530 /nfs/dbraw/zinc/24/45/30/170244530.db2.gz IYXUZEATTGPSNL-CQSZACIVSA-N 0 0 245.322 3.055 10 30 BGEERN C#CCCCOc1c(C)cc(C)cc1C ZINC000075421180 187261828 /nfs/dbraw/zinc/26/18/28/187261828.db2.gz KFJIGRNYAFXTAE-UHFFFAOYSA-N 0 0 202.297 3.404 10 30 BGEERN O=C[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1 ZINC000075422302 182857542 /nfs/dbraw/zinc/85/75/42/182857542.db2.gz BQUKHRBWGQMTRX-HTQZYQBOSA-N 0 0 215.079 3.296 10 30 BGEERN N#CCCSc1c[nH]c2ccccc12 ZINC000075602796 187277390 /nfs/dbraw/zinc/27/73/90/187277390.db2.gz IBAGKACVTKGVHG-UHFFFAOYSA-N 0 0 202.282 3.174 10 30 BGEERN CC1=C(C)c2c(c(O)ccc2Cl)C1=O ZINC000075616991 168086285 /nfs/dbraw/zinc/08/62/85/168086285.db2.gz MRVAQWUSDWAEQZ-UHFFFAOYSA-N 0 0 208.644 3.035 10 30 BGEERN N#CCc1nsc2ccc(Cl)cc21 ZINC000075617054 181051002 /nfs/dbraw/zinc/05/10/02/181051002.db2.gz UADAGSHJQBXMHX-UHFFFAOYSA-N 0 0 208.673 3.016 10 30 BGEERN Cc1cccc(Oc2cccnc2C#N)c1 ZINC000075619337 187277208 /nfs/dbraw/zinc/27/72/08/187277208.db2.gz IXGYHWJTGDBCIY-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN Cc1ccc(Oc2cccnc2C#N)cc1 ZINC000075619340 388660795 /nfs/dbraw/zinc/66/07/95/388660795.db2.gz ORGXPHVMMBTTEO-UHFFFAOYSA-N 0 0 210.236 3.054 10 30 BGEERN CC(C)[C@](C#N)(CCC#N)c1ccccc1 ZINC000075622015 388575319 /nfs/dbraw/zinc/57/53/19/388575319.db2.gz DIYLMHIOBHPLOM-CQSZACIVSA-N 0 0 212.296 3.408 10 30 BGEERN CC(C)[C@@](C#N)(CCC#N)c1ccccc1 ZINC000075622019 388575262 /nfs/dbraw/zinc/57/52/62/388575262.db2.gz DIYLMHIOBHPLOM-AWEZNQCLSA-N 0 0 212.296 3.408 10 30 BGEERN C[C@@H](C#N)c1ccc(N2CCCCC2)cc1 ZINC000075624511 367933672 /nfs/dbraw/zinc/93/36/72/367933672.db2.gz VYDYODMGIQVTHH-LBPRGKRZSA-N 0 0 214.312 3.304 10 30 BGEERN C[C@H](C#N)c1ccc(N2CCCCC2)cc1 ZINC000075624514 367933894 /nfs/dbraw/zinc/93/38/94/367933894.db2.gz VYDYODMGIQVTHH-GFCCVEGCSA-N 0 0 214.312 3.304 10 30 BGEERN C[C@@H](CC=O)Sc1ccc(Cl)cc1 ZINC000075624722 175659257 /nfs/dbraw/zinc/65/92/57/175659257.db2.gz BIOGIOJNNVAUSF-QMMMGPOBSA-N 0 0 214.717 3.410 10 30 BGEERN C[C@H](CC=O)Sc1ccc(Cl)cc1 ZINC000075624728 176615457 /nfs/dbraw/zinc/61/54/57/176615457.db2.gz BIOGIOJNNVAUSF-MRVPVSSYSA-N 0 0 214.717 3.410 10 30 BGEERN Cc1ccc(F)c(C2=CC(=O)CCC2)c1 ZINC000075864638 178670543 /nfs/dbraw/zinc/67/05/43/178670543.db2.gz FKKVZXBUYBXYSM-UHFFFAOYSA-N 0 0 204.244 3.271 10 30 BGEERN O=C1C=C(c2ccc(Cl)cc2)CCC1 ZINC000075864726 488083479 /nfs/dbraw/zinc/08/34/79/488083479.db2.gz NHRHRYOUFLEDMW-UHFFFAOYSA-N 0 0 206.672 3.476 10 30 BGEERN COc1ccc(C)cc1C1=CC(=O)CCC1 ZINC000075864740 175073631 /nfs/dbraw/zinc/07/36/31/175073631.db2.gz BUBBGSPRSKQOGB-UHFFFAOYSA-N 0 0 216.280 3.140 10 30 BGEERN COc1ccc(Cl)cc1C1=CC(=O)CCC1 ZINC000075864770 175120241 /nfs/dbraw/zinc/12/02/41/175120241.db2.gz KCJQWBDJMCFWJI-UHFFFAOYSA-N 0 0 236.698 3.485 10 30 BGEERN Cc1cccc(C2=CC(=O)CCC2)c1C ZINC000075865241 179050508 /nfs/dbraw/zinc/05/05/08/179050508.db2.gz UYAJLKCTDAUSER-UHFFFAOYSA-N 0 0 200.281 3.440 10 30 BGEERN N#Cc1ccc(F)c(C(=O)c2ccc(F)cc2)c1 ZINC000075872243 181113389 /nfs/dbraw/zinc/11/33/89/181113389.db2.gz DUKGPJAGZRDKST-UHFFFAOYSA-N 0 0 243.212 3.067 10 30 BGEERN Cc1ccc(C#N)cc1-c1ccc(C=O)s1 ZINC000075878626 641774881 /nfs/dbraw/zinc/77/48/81/641774881.db2.gz STEJYNZOLMYWOT-UHFFFAOYSA-N 0 0 227.288 3.408 10 30 BGEERN N#Cc1ccc(Oc2ccccc2C#N)cc1F ZINC000075881623 188097128 /nfs/dbraw/zinc/09/71/28/188097128.db2.gz CMEACTTUDDPOGN-UHFFFAOYSA-N 0 0 238.221 3.361 10 30 BGEERN N#Cc1ccc(Oc2ccc(N)cc2)cc1F ZINC000075881712 187443968 /nfs/dbraw/zinc/44/39/68/187443968.db2.gz WKJLPJMWUJKRHR-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN N#CCc1cc(Br)cc(Cl)c1F ZINC000075898787 181047479 /nfs/dbraw/zinc/04/74/79/181047479.db2.gz FYSZFAPADXZOEE-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#Cc1ccc2[nH]c(-c3ccccc3F)nc2c1 ZINC000075901959 181133142 /nfs/dbraw/zinc/13/31/42/181133142.db2.gz WHJPFKKLKLCZAY-UHFFFAOYSA-N 0 0 237.237 3.241 10 30 BGEERN CC(=O)CC[C@@H]1[C@@H]2CC(=C(C)C)C(=O)C[C@]12C ZINC000075906069 574416624 /nfs/dbraw/zinc/41/66/24/574416624.db2.gz HUZJLWLCLJEXEL-VNHYZAJKSA-N 0 0 234.339 3.307 10 30 endogenous,in-man BGEERN N#CCc1cc(Cl)cc(Cl)c1F ZINC000075925806 181048185 /nfs/dbraw/zinc/04/81/85/181048185.db2.gz WZTNCGXRVUWXIY-UHFFFAOYSA-N 0 0 204.031 3.199 10 30 BGEERN CC(C)(C#N)c1cccc(Br)c1F ZINC000075927339 166502301 /nfs/dbraw/zinc/50/23/01/166502301.db2.gz UUVARFAFJWFPLL-UHFFFAOYSA-N 0 0 242.091 3.389 10 30 BGEERN COc1ccc(C2(C#N)CCCC2)cc1F ZINC000075933843 175083231 /nfs/dbraw/zinc/08/32/31/175083231.db2.gz GMYWKCGDSRRWGP-UHFFFAOYSA-N 0 0 219.259 3.170 10 30 BGEERN N#CC1(c2ccc(Cl)cc2F)CCC1 ZINC000075933886 187618254 /nfs/dbraw/zinc/61/82/54/187618254.db2.gz SMWYPKIAQPBTOM-UHFFFAOYSA-N 0 0 209.651 3.424 10 30 BGEERN N#CC1(c2cc(Cl)ccc2F)CCC1 ZINC000075933888 181030748 /nfs/dbraw/zinc/03/07/48/181030748.db2.gz LQCFIUMQCKFVIS-UHFFFAOYSA-N 0 0 209.651 3.424 10 30 BGEERN N#CC1(c2cc(Br)ccc2F)CC1 ZINC000075934313 181030731 /nfs/dbraw/zinc/03/07/31/181030731.db2.gz NYSDCOZMPTYDKV-UHFFFAOYSA-N 0 0 240.075 3.143 10 30 BGEERN N#CC1(c2ccccc2C(F)(F)F)CC1 ZINC000075934330 181032049 /nfs/dbraw/zinc/03/20/49/181032049.db2.gz QSLCJTORRXCOIC-UHFFFAOYSA-N 0 0 211.186 3.261 10 30 BGEERN Cc1nc2ccc(C#N)cc2n1-c1ccccc1 ZINC000076210709 180088690 /nfs/dbraw/zinc/08/86/90/180088690.db2.gz VKELVDHHPSMMEP-UHFFFAOYSA-N 0 0 233.274 3.206 10 30 BGEERN CCCCCCOc1ccc(C#N)cc1[N+](=O)[O-] ZINC000076853368 168671951 /nfs/dbraw/zinc/67/19/51/168671951.db2.gz JJVUBNHQIYANBS-UHFFFAOYSA-N 0 0 248.282 3.426 10 30 BGEERN CC(C)CCCCNc1ccc(C#N)cn1 ZINC000077227107 398306900 /nfs/dbraw/zinc/30/69/00/398306900.db2.gz OSYCJYHOQPCTEB-UHFFFAOYSA-N 0 0 217.316 3.191 10 30 BGEERN Cc1ccc2nc(C#N)cc(Cl)c2c1 ZINC000077255352 178973020 /nfs/dbraw/zinc/97/30/20/178973020.db2.gz RLXOABKZLOLKOT-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN Cc1cccc2c(Cl)cc(C#N)nc12 ZINC000077255357 179211125 /nfs/dbraw/zinc/21/11/25/179211125.db2.gz QFZRSRPCZYYDMU-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN N#Cc1cc(Cl)c2cc(Cl)ccc2n1 ZINC000077255360 181085823 /nfs/dbraw/zinc/08/58/23/181085823.db2.gz OOWPJGUXJYLHMN-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN Cc1ccc2c(Cl)cc(C#N)nc2c1 ZINC000077255362 398307814 /nfs/dbraw/zinc/30/78/14/398307814.db2.gz ZSZOEYHLBJPUJW-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN N#Cc1cc(Cl)c2ccc(Cl)cc2n1 ZINC000077255364 181085634 /nfs/dbraw/zinc/08/56/34/181085634.db2.gz VJLZHMDYSYFMPA-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1cc(Cl)c2cccc(Cl)c2n1 ZINC000077255371 181086290 /nfs/dbraw/zinc/08/62/90/181086290.db2.gz VEYFJCPVXTVFRI-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN Cc1cc(C#N)c(Nc2ccccc2N)s1 ZINC000077271356 177725323 /nfs/dbraw/zinc/72/53/23/177725323.db2.gz RSEACRIWQRAVPE-UHFFFAOYSA-N 0 0 229.308 3.254 10 30 in-vitro BGEERN CC(=CN=Nc1nncc2ccccc21)C(C)C ZINC000077284998 187965920 /nfs/dbraw/zinc/96/59/20/187965920.db2.gz LVQZZRKILVIMCU-OVCLIPMQSA-N 0 0 240.310 3.384 10 30 in-vitro BGEERN CC(C)(C#N)c1cc(C=O)cc(C(C)(C)C#N)c1 ZINC000077292862 386163044 /nfs/dbraw/zinc/16/30/44/386163044.db2.gz ASENLPBGAFMFPN-UHFFFAOYSA-N 0 0 240.306 3.101 10 30 in-vitro BGEERN CC(C)Oc1ccc(CS)cc1F ZINC000077296840 167295151 /nfs/dbraw/zinc/29/51/51/167295151.db2.gz VFSOAGZTARFEHR-UHFFFAOYSA-N 0 0 200.278 3.043 10 30 BGEERN SCc1ccc(OC2CCCC2)cc1 ZINC000077302309 183315972 /nfs/dbraw/zinc/31/59/72/183315972.db2.gz OGJYWHVXUABKRY-UHFFFAOYSA-N 0 0 208.326 3.438 10 30 BGEERN COc1ccc(CS)cc1C(C)(C)C ZINC000077304282 175114258 /nfs/dbraw/zinc/11/42/58/175114258.db2.gz RAILZMFEGXMVLS-UHFFFAOYSA-N 0 0 210.342 3.423 10 30 BGEERN COc1ccc(C(C)(C)C)cc1CS ZINC000077304283 175066824 /nfs/dbraw/zinc/06/68/24/175066824.db2.gz RRXSOJLRUUNZIH-UHFFFAOYSA-N 0 0 210.342 3.423 10 30 BGEERN O=C1C=C(c2ccc(F)c(Cl)c2)CC1 ZINC000077304327 182714236 /nfs/dbraw/zinc/71/42/36/182714236.db2.gz PTLWVLOGTOUOBH-UHFFFAOYSA-N 0 0 210.635 3.225 10 30 BGEERN CCCOc1ccc(C2=CC(=O)CC2)cc1 ZINC000077308224 169317951 /nfs/dbraw/zinc/31/79/51/169317951.db2.gz HIQIZDZFPFOPDG-UHFFFAOYSA-N 0 0 216.280 3.222 10 30 BGEERN CC(C)Oc1ccc(C2=CC(=O)CC2)cc1 ZINC000077308235 167293093 /nfs/dbraw/zinc/29/30/93/167293093.db2.gz MTXNMDSOKDKBEB-UHFFFAOYSA-N 0 0 216.280 3.220 10 30 BGEERN Cc1ccc(Br)cc1CS ZINC000077308645 178362303 /nfs/dbraw/zinc/36/23/03/178362303.db2.gz DLAXFMPBTLESBI-UHFFFAOYSA-N 0 0 217.131 3.187 10 30 BGEERN N#Cc1cnc(-c2cccs2)cc1Cl ZINC000077331511 181162160 /nfs/dbraw/zinc/16/21/60/181162160.db2.gz KJUKFPGLVHFRPY-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN Fc1ccc(Br)cc1CS ZINC000077331528 641848350 /nfs/dbraw/zinc/84/83/50/641848350.db2.gz AEOIAXSWLJHPPO-UHFFFAOYSA-N 0 0 221.094 3.018 10 30 BGEERN COc1ccc(Cl)cc1C1=CC(=O)CC1 ZINC000077334749 175120736 /nfs/dbraw/zinc/12/07/36/175120736.db2.gz XTFIBERNFOITJS-UHFFFAOYSA-N 0 0 222.671 3.095 10 30 BGEERN COc1ccc(CS)c(Cl)c1Cl ZINC000077334808 175114168 /nfs/dbraw/zinc/11/41/68/175114168.db2.gz AAMPPMGLFSXELO-UHFFFAOYSA-N 0 0 223.124 3.432 10 30 BGEERN Cc1ccc(Br)cc1CCS ZINC000077360498 178362371 /nfs/dbraw/zinc/36/23/71/178362371.db2.gz PQWMYFYDECNACN-UHFFFAOYSA-N 0 0 231.158 3.230 10 30 BGEERN COc1ccc(CCS)c(Cl)c1Cl ZINC000077373372 175092975 /nfs/dbraw/zinc/09/29/75/175092975.db2.gz XSRGQCPUYGFSSA-UHFFFAOYSA-N 0 0 237.151 3.474 10 30 BGEERN O=C1C=C(c2cc(Br)cs2)CC1 ZINC000077391844 182714285 /nfs/dbraw/zinc/71/42/85/182714285.db2.gz ZSCJKUYGZZTVLJ-UHFFFAOYSA-N 0 0 243.125 3.257 10 30 BGEERN CCCCCCCCCCCC(=O)OCCO ZINC000077871962 384417875 /nfs/dbraw/zinc/41/78/75/384417875.db2.gz CTXGTHVAWRBISV-UHFFFAOYSA-N 0 0 244.375 3.443 10 30 BGEERN C[C@@H]1C=C[C@@H](C)C2=C1C(=O)c1ccccc1C2=O ZINC000078107607 368410532 /nfs/dbraw/zinc/41/05/32/368410532.db2.gz LZWRPWOPCYSJQT-NXEZZACHSA-N 0 0 238.286 3.204 10 30 BGEERN C[C@H]1C=C[C@H](C)C2=C1C(=O)c1ccccc1C2=O ZINC000078107609 368410640 /nfs/dbraw/zinc/41/06/40/368410640.db2.gz LZWRPWOPCYSJQT-UWVGGRQHSA-N 0 0 238.286 3.204 10 30 BGEERN C/C=C/CCNc1ccc(F)cc1C#N ZINC000078261520 135392883 /nfs/dbraw/zinc/39/28/83/135392883.db2.gz QBVSZSZEGHPRKZ-NSCUHMNNSA-N 0 0 204.248 3.075 10 30 BGEERN N#Cc1cc(F)ccc1N1C[C@H]2CC=CC[C@@H]2C1 ZINC000078371342 344855367 /nfs/dbraw/zinc/85/53/67/344855367.db2.gz DCMNUTIDWYWDEQ-VXGBXAGGSA-N 0 0 242.297 3.100 10 30 BGEERN N#Cc1cc(F)ccc1N1C[C@@H]2CC=CC[C@H]2C1 ZINC000078371344 344855459 /nfs/dbraw/zinc/85/54/59/344855459.db2.gz DCMNUTIDWYWDEQ-RYUDHWBXSA-N 0 0 242.297 3.100 10 30 BGEERN N#Cc1ccc(N2C[C@H]3CC=CC[C@@H]3C2)c(F)c1 ZINC000078372081 344855371 /nfs/dbraw/zinc/85/53/71/344855371.db2.gz AHQCDQOWEOFLPU-CHWSQXEVSA-N 0 0 242.297 3.100 10 30 BGEERN N#Cc1ccc(N2C[C@@H]3CC=CC[C@H]3C2)c(F)c1 ZINC000078372085 344856078 /nfs/dbraw/zinc/85/60/78/344856078.db2.gz AHQCDQOWEOFLPU-STQMWFEESA-N 0 0 242.297 3.100 10 30 BGEERN N#Cc1c(F)cccc1N1C[C@H]2CC=CC[C@@H]2C1 ZINC000078372117 344856147 /nfs/dbraw/zinc/85/61/47/344856147.db2.gz XTFLPXWCJSISRR-VXGBXAGGSA-N 0 0 242.297 3.100 10 30 BGEERN N#Cc1c(F)cccc1N1C[C@@H]2CC=CC[C@H]2C1 ZINC000078372120 344856200 /nfs/dbraw/zinc/85/62/00/344856200.db2.gz XTFLPXWCJSISRR-RYUDHWBXSA-N 0 0 242.297 3.100 10 30 BGEERN CCC(C)N=Nc1nc2c(cccc2C)s1 ZINC000078396802 384444030 /nfs/dbraw/zinc/44/40/30/384444030.db2.gz FVVQXUYQDXIVFB-ZROIWOOFSA-N 0 0 233.340 3.224 10 30 BGEERN C=C(C(=O)OC1CCCC1)C1CCCC1 ZINC000078503934 187396504 /nfs/dbraw/zinc/39/65/04/187396504.db2.gz RLPZFUZZRUHPCF-UHFFFAOYSA-N 0 0 208.301 3.219 10 30 BGEERN CSc1ccc(C2=CC(=O)C(C)(C)O2)cc1 ZINC000078582529 342690809 /nfs/dbraw/zinc/69/08/09/342690809.db2.gz GUSWUYSDJGGELY-UHFFFAOYSA-N 0 0 234.320 3.127 10 30 BGEERN CCS[C@@H]1CC[C@H](Nc2ncccc2C#N)C1 ZINC000078587605 135130895 /nfs/dbraw/zinc/13/08/95/135130895.db2.gz DZOXJTCCEJNTCG-NWDGAFQWSA-N 0 0 247.367 3.039 10 30 BGEERN CCS[C@H]1CC[C@H](Nc2ncccc2C#N)C1 ZINC000078587617 135130808 /nfs/dbraw/zinc/13/08/08/135130808.db2.gz DZOXJTCCEJNTCG-RYUDHWBXSA-N 0 0 247.367 3.039 10 30 BGEERN CCS[C@@H]1CC[C@@H](Nc2ncccc2C#N)C1 ZINC000078587632 135130807 /nfs/dbraw/zinc/13/08/07/135130807.db2.gz DZOXJTCCEJNTCG-VXGBXAGGSA-N 0 0 247.367 3.039 10 30 BGEERN CCS[C@H]1CC[C@@H](Nc2ncccc2C#N)C1 ZINC000078587636 135130931 /nfs/dbraw/zinc/13/09/31/135130931.db2.gz DZOXJTCCEJNTCG-NEPJUHHUSA-N 0 0 247.367 3.039 10 30 BGEERN FC(F)(F)OC(C(F)(F)F)C(F)(F)F ZINC000078637348 384453753 /nfs/dbraw/zinc/45/37/53/384453753.db2.gz IWMGNKJZYDDBBM-UHFFFAOYSA-N 0 0 236.033 3.016 10 30 BGEERN CCCCOc1ccc2c(c1)[C@@H]1O[C@@H]1C(C)(C)O2 ZINC000078827267 343226999 /nfs/dbraw/zinc/22/69/99/343226999.db2.gz LVNNDTBYYQBUEC-KBPBESRZSA-N 0 0 248.322 3.476 10 30 BGEERN CC(C)(C)Nc1nc(C(F)(F)F)ccc1C#N ZINC000078832143 135395568 /nfs/dbraw/zinc/39/55/68/135395568.db2.gz MHSVTCYQOBJVFB-UHFFFAOYSA-N 0 0 243.232 3.182 10 30 BGEERN C#Cc1ccc(Cc2ccc(C#C)cc2)cc1 ZINC000079069630 187396465 /nfs/dbraw/zinc/39/64/65/187396465.db2.gz NLFWFFURMXKXFH-UHFFFAOYSA-N 0 0 216.283 3.240 10 30 BGEERN C[C@@H](C#N)N1CCC[C@H](C(C)(C)C)CC1 ZINC000079342271 135396572 /nfs/dbraw/zinc/39/65/72/135396572.db2.gz UBXLMTOTRWIPKH-RYUDHWBXSA-N 0 0 208.349 3.047 10 30 BGEERN C[C@H](C#N)N1CCC[C@H](C(C)(C)C)CC1 ZINC000079342273 135396776 /nfs/dbraw/zinc/39/67/76/135396776.db2.gz UBXLMTOTRWIPKH-NEPJUHHUSA-N 0 0 208.349 3.047 10 30 BGEERN N#Cc1ccccc1N1CCc2ccccc2CC1 ZINC000079573129 370671897 /nfs/dbraw/zinc/67/18/97/370671897.db2.gz PAXXXPIAKABLCD-UHFFFAOYSA-N 0 0 248.329 3.163 10 30 BGEERN Cc1ccc(/C=C\C(=O)c2ccc(N)cc2)cc1 ZINC000079874760 178357726 /nfs/dbraw/zinc/35/77/26/178357726.db2.gz KBRLAQKXYNXIGJ-WDZFZDKYSA-N 0 0 237.302 3.473 10 30 BGEERN N#Cc1cccc(N[C@H]2CCCc3ccccc32)n1 ZINC000080116713 188118421 /nfs/dbraw/zinc/11/84/21/188118421.db2.gz NLIPWEMYWWSMST-HNNXBMFYSA-N 0 0 249.317 3.443 10 30 BGEERN C[C@H](Nc1cccc(C#N)n1)c1cccs1 ZINC000080117144 135366830 /nfs/dbraw/zinc/36/68/30/135366830.db2.gz RVQFMNCNXDPSQB-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN Cc1ccccc1[C@@H](C)Nc1cccc(C#N)n1 ZINC000080117359 179322903 /nfs/dbraw/zinc/32/29/03/179322903.db2.gz HNXVDTRVZVVZIO-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccccc1[C@H](C)Nc1cccc(C#N)n1 ZINC000080117366 179340660 /nfs/dbraw/zinc/34/06/60/179340660.db2.gz HNXVDTRVZVVZIO-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN CCC1CCC(Nc2cccc(C#N)n2)CC1 ZINC000080117998 384436411 /nfs/dbraw/zinc/43/64/11/384436411.db2.gz LOONXOIQMZVQME-UHFFFAOYSA-N 0 0 229.327 3.334 10 30 BGEERN Cc1cc(O)ccc1NCc1cccc(C#N)c1 ZINC000080361023 178201221 /nfs/dbraw/zinc/20/12/21/178201221.db2.gz YEOJUDITHDGBPV-UHFFFAOYSA-N 0 0 238.290 3.184 10 30 BGEERN Cc1cc(O)ccc1NCc1ccc(C#N)cc1 ZINC000080361092 178200738 /nfs/dbraw/zinc/20/07/38/178200738.db2.gz MTERWOQKMWFLDG-UHFFFAOYSA-N 0 0 238.290 3.184 10 30 BGEERN CCC(CC)N(C)c1ccc([N+](=O)[O-])cc1C#N ZINC000080759948 168369427 /nfs/dbraw/zinc/36/94/27/168369427.db2.gz FRKNIHBOQRAICP-UHFFFAOYSA-N 0 0 247.298 3.091 10 30 BGEERN Oc1ccc2n[nH]cc2c1C=Nc1ccccc1 ZINC000080775331 183278525 /nfs/dbraw/zinc/27/85/25/183278525.db2.gz VRHPXHHZKLTWJU-OVCLIPMQSA-N 0 0 237.262 3.019 10 30 BGEERN N#Cc1cc(F)ccc1N1CC[C@H]2CCCC[C@@H]21 ZINC000080972967 388715539 /nfs/dbraw/zinc/71/55/39/388715539.db2.gz KNIYCETWAJCEBS-RISCZKNCSA-N 0 0 244.313 3.466 10 30 BGEERN CC(C)(C)C(=O)[C@@H](C#N)c1ccc(F)cc1F ZINC000080986288 491133629 /nfs/dbraw/zinc/13/36/29/491133629.db2.gz PIOXLDPNROFACJ-JTQLQIEISA-N 0 0 237.249 3.187 10 30 BGEERN CC(C)(C)C(=O)[C@H](C#N)c1ccc(F)cc1F ZINC000080986289 491133622 /nfs/dbraw/zinc/13/36/22/491133622.db2.gz PIOXLDPNROFACJ-SNVBAGLBSA-N 0 0 237.249 3.187 10 30 BGEERN CCC(CC)N(C)c1ccc(Cl)c(C#N)n1 ZINC000081008937 345461019 /nfs/dbraw/zinc/46/10/19/345461019.db2.gz DCXUQRCHCNMBEG-UHFFFAOYSA-N 0 0 237.734 3.231 10 30 BGEERN CC(C)(C)C1CCC(OC[C@@H]2CO2)CC1 ZINC000081119001 368577262 /nfs/dbraw/zinc/57/72/62/368577262.db2.gz URQWJYFTERRJDD-HTAVTVPLSA-N 0 0 212.333 3.007 10 30 BGEERN CC(C)(C)C1CCC(OC[C@H]2CO2)CC1 ZINC000081119002 368577092 /nfs/dbraw/zinc/57/70/92/368577092.db2.gz URQWJYFTERRJDD-MCIGGMRASA-N 0 0 212.333 3.007 10 30 BGEERN O=CCc1ccc(NCc2ccccc2)cc1 ZINC000081173155 344138945 /nfs/dbraw/zinc/13/89/45/344138945.db2.gz XBLCFUPRHFSYSC-UHFFFAOYSA-N 0 0 225.291 3.040 10 30 BGEERN Cc1ccc([C@@H](C)Nc2cccc(C#N)n2)o1 ZINC000081595719 388010491 /nfs/dbraw/zinc/01/04/91/388010491.db2.gz HAMRCSWGTQDMJI-SNVBAGLBSA-N 0 0 227.267 3.028 10 30 BGEERN Cc1ccc([C@H](C)Nc2cccc(C#N)n2)o1 ZINC000081595723 538848896 /nfs/dbraw/zinc/84/88/96/538848896.db2.gz HAMRCSWGTQDMJI-JTQLQIEISA-N 0 0 227.267 3.028 10 30 BGEERN Fc1ccc([C@@]2(c3ccccc3F)CO2)cc1 ZINC000082123349 345907854 /nfs/dbraw/zinc/90/78/54/345907854.db2.gz LJDVCWKAVLHZGH-CQSZACIVSA-N 0 0 232.229 3.239 10 30 BGEERN Fc1ccc([C@]2(c3ccccc3F)CO2)cc1 ZINC000082123353 350677009 /nfs/dbraw/zinc/67/70/09/350677009.db2.gz LJDVCWKAVLHZGH-AWEZNQCLSA-N 0 0 232.229 3.239 10 30 BGEERN N#Cc1ccncc1SCc1ccccc1 ZINC000082293510 181160030 /nfs/dbraw/zinc/16/00/30/181160030.db2.gz TWOVVHDNPJBEAU-UHFFFAOYSA-N 0 0 226.304 3.246 10 30 BGEERN N#Cc1ccc(CC(=O)c2cccs2)cc1 ZINC000082293882 181102455 /nfs/dbraw/zinc/10/24/55/181102455.db2.gz VAEQCSUVYLROQH-UHFFFAOYSA-N 0 0 227.288 3.045 10 30 BGEERN N#Cc1ccccc1[C@H](C#N)Nc1ccccc1 ZINC000082299653 188270043 /nfs/dbraw/zinc/27/00/43/188270043.db2.gz XWOBWIBOYNYIFB-HNNXBMFYSA-N 0 0 233.274 3.235 10 30 BGEERN N#Cc1ccccc1[C@@H](C#N)Nc1ccccc1 ZINC000082299655 187243050 /nfs/dbraw/zinc/24/30/50/187243050.db2.gz XWOBWIBOYNYIFB-OAHLLOKOSA-N 0 0 233.274 3.235 10 30 BGEERN N#Cc1ccc(OCc2ccccc2)cc1C#N ZINC000082300503 181128581 /nfs/dbraw/zinc/12/85/81/181128581.db2.gz PCNDQXNVUWDUQH-UHFFFAOYSA-N 0 0 234.258 3.009 10 30 BGEERN N#CCc1ccc2oc3ccccc3c(=O)c2c1 ZINC000082301161 181048927 /nfs/dbraw/zinc/04/89/27/181048927.db2.gz RZSISUDJHPXXBS-UHFFFAOYSA-N 0 0 235.242 3.012 10 30 BGEERN N#CCc1cccc2oc3ccccc3c(=O)c12 ZINC000082301163 368669897 /nfs/dbraw/zinc/66/98/97/368669897.db2.gz WWZMUNMCXMCESD-UHFFFAOYSA-N 0 0 235.242 3.012 10 30 BGEERN Cc1ccc([C@@](O)(CC#N)c2ccccc2)cc1 ZINC000082303040 388587212 /nfs/dbraw/zinc/58/72/12/388587212.db2.gz QHBNBKHZZITDQW-MRXNPFEDSA-N 0 0 237.302 3.145 10 30 BGEERN Cc1ccc([C@](O)(CC#N)c2ccccc2)cc1 ZINC000082303042 178926526 /nfs/dbraw/zinc/92/65/26/178926526.db2.gz QHBNBKHZZITDQW-INIZCTEOSA-N 0 0 237.302 3.145 10 30 BGEERN N#Cc1cc2ccccc2c(Br)c1N ZINC000082310706 181094093 /nfs/dbraw/zinc/09/40/93/181094093.db2.gz UVYOMVNFDXDIHZ-UHFFFAOYSA-N 0 0 247.095 3.056 10 30 BGEERN C[C@@H]1CCCCN1c1ccc(N)c(C#N)c1Cl ZINC000082312324 132413245 /nfs/dbraw/zinc/41/32/45/132413245.db2.gz NSWNUZKAMVUODS-SECBINFHSA-N 0 0 249.745 3.173 10 30 BGEERN C[C@H]1CCCCN1c1ccc(N)c(C#N)c1Cl ZINC000082312325 384149429 /nfs/dbraw/zinc/14/94/29/384149429.db2.gz NSWNUZKAMVUODS-VIFPVBQESA-N 0 0 249.745 3.173 10 30 BGEERN N#CCCc1c[nH]c2ccc(Cl)cc12 ZINC000082379994 188004615 /nfs/dbraw/zinc/00/46/15/188004615.db2.gz UAPBGIRLJCLABM-UHFFFAOYSA-N 0 0 204.660 3.277 10 30 BGEERN N#Cc1cnc(-c2ccccc2Cl)s1 ZINC000082415604 181161189 /nfs/dbraw/zinc/16/11/89/181161189.db2.gz PELZAEHDNNZXJG-UHFFFAOYSA-N 0 0 220.684 3.335 10 30 BGEERN Cc1cc(C#N)c2cccc(Br)c2n1 ZINC000082467020 177725131 /nfs/dbraw/zinc/72/51/31/177725131.db2.gz KTUYBWSZVIYVIR-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN COc1ccc2nc(C(C)(C)C)cc(C#N)c2c1 ZINC000082468948 175227999 /nfs/dbraw/zinc/22/79/99/175227999.db2.gz RBVZWPHZFJISGB-UHFFFAOYSA-N 0 0 240.306 3.413 10 30 BGEERN Cc1ccc2nc3c(c(C#N)c2c1)CCCC3 ZINC000082478770 178981418 /nfs/dbraw/zinc/98/14/18/178981418.db2.gz ZHCMDTAFRXWBPU-UHFFFAOYSA-N 0 0 222.291 3.294 10 30 BGEERN S[C@H]1CCc2cc(Br)ccc2C1 ZINC000082491486 631405393 /nfs/dbraw/zinc/40/53/93/631405393.db2.gz IPZINQLNPZSKQG-JTQLQIEISA-N 0 0 243.169 3.236 10 30 BGEERN S[C@@H]1CCc2cc(Br)ccc2C1 ZINC000082491487 631404607 /nfs/dbraw/zinc/40/46/07/631404607.db2.gz IPZINQLNPZSKQG-SNVBAGLBSA-N 0 0 243.169 3.236 10 30 BGEERN N#C[C@H]1CCc2cc(Br)ccc2C1 ZINC000082491488 181070276 /nfs/dbraw/zinc/07/02/76/181070276.db2.gz WTDRGPSARBQNGD-QMMMGPOBSA-N 0 0 236.112 3.078 10 30 BGEERN N#C[C@@H]1CCc2cc(Br)ccc2C1 ZINC000082491490 181061038 /nfs/dbraw/zinc/06/10/38/181061038.db2.gz WTDRGPSARBQNGD-MRVPVSSYSA-N 0 0 236.112 3.078 10 30 BGEERN CC(C)[C@@H](C)Nc1ccc(F)cc1C#N ZINC000082516420 167385753 /nfs/dbraw/zinc/38/57/53/167385753.db2.gz WEVUDADIWZLZAA-SECBINFHSA-N 0 0 206.264 3.154 10 30 BGEERN CC(C)[C@H](C)Nc1ccc(F)cc1C#N ZINC000082516421 188312703 /nfs/dbraw/zinc/31/27/03/188312703.db2.gz WEVUDADIWZLZAA-VIFPVBQESA-N 0 0 206.264 3.154 10 30 BGEERN C#Cc1ccc(C(F)(F)F)cc1Cl ZINC000082523203 259323359 /nfs/dbraw/zinc/32/33/59/259323359.db2.gz BDAQHZBCMSSZCD-UHFFFAOYSA-N 0 0 204.578 3.340 10 30 BGEERN CC(C)Sc1ccc([C@]2(C)CO2)cc1 ZINC000082533161 167339064 /nfs/dbraw/zinc/33/90/64/167339064.db2.gz TURCIKFXARJZOK-LBPRGKRZSA-N 0 0 208.326 3.433 10 30 BGEERN CC(C)Sc1ccc([C@@]2(C)CO2)cc1 ZINC000082533162 167336984 /nfs/dbraw/zinc/33/69/84/167336984.db2.gz TURCIKFXARJZOK-GFCCVEGCSA-N 0 0 208.326 3.433 10 30 BGEERN CCOc1cc(C)c(CC#N)cc1Cl ZINC000082533332 170518602 /nfs/dbraw/zinc/51/86/02/170518602.db2.gz XOTVFBBWIBCKIR-UHFFFAOYSA-N 0 0 209.676 3.113 10 30 BGEERN COc1c(C)cc(Cl)cc1CCC#N ZINC000082533333 188007825 /nfs/dbraw/zinc/00/78/25/188007825.db2.gz TXUGDYDGZCFKCJ-UHFFFAOYSA-N 0 0 209.676 3.113 10 30 BGEERN COc1cc(C)c(Cl)c(C)c1CC#N ZINC000082533334 174958567 /nfs/dbraw/zinc/95/85/67/174958567.db2.gz GKXXYEQSXUWLHX-UHFFFAOYSA-N 0 0 209.676 3.032 10 30 BGEERN N#Cc1c(N)occ1-c1ccc(Cl)s1 ZINC000082540005 181071402 /nfs/dbraw/zinc/07/14/02/181071402.db2.gz ADQCDEBTBMQKMW-UHFFFAOYSA-N 0 0 224.672 3.115 10 30 BGEERN N#CCCCc1cc(Br)cs1 ZINC000082541929 188354448 /nfs/dbraw/zinc/35/44/48/188354448.db2.gz GBQFIMQXMFZKKM-UHFFFAOYSA-N 0 0 230.130 3.357 10 30 BGEERN CCO/C=C/C(=O)c1ccc(SC)cc1 ZINC000082545885 537806650 /nfs/dbraw/zinc/80/66/50/537806650.db2.gz NMOFYMNFAPTPHJ-CMDGGOBGSA-N 0 0 222.309 3.141 10 30 BGEERN CCO/C=C/C(=O)c1ccc(CC)s1 ZINC000082556804 537805163 /nfs/dbraw/zinc/80/51/63/537805163.db2.gz QEWBHRCXJAVVFE-BQYQJAHWSA-N 0 0 210.298 3.043 10 30 BGEERN N#CCCc1c[nH]c2c1cccc2Cl ZINC000082593245 188176864 /nfs/dbraw/zinc/17/68/64/188176864.db2.gz ITNOOWSMOUHZBM-UHFFFAOYSA-N 0 0 204.660 3.277 10 30 BGEERN Cc1[nH]c2c(cccc2Cl)c1CC#N ZINC000082593249 177509432 /nfs/dbraw/zinc/50/94/32/177509432.db2.gz YALDGAPCGAGNSR-UHFFFAOYSA-N 0 0 204.660 3.196 10 30 BGEERN Cc1[nH]c2cc(Cl)ccc2c1CC#N ZINC000082593255 177510379 /nfs/dbraw/zinc/51/03/79/177510379.db2.gz AQQHUVPUDPDOCP-UHFFFAOYSA-N 0 0 204.660 3.196 10 30 BGEERN Cc1[nH]c2c(ccc(Cl)c2C)c1C#N ZINC000082593263 188176955 /nfs/dbraw/zinc/17/69/55/188176955.db2.gz UUXMTHYGZKKCLV-UHFFFAOYSA-N 0 0 204.660 3.310 10 30 BGEERN N#Cc1ccc2[nH]c(C3CCCC3)nc2c1 ZINC000082595131 181131703 /nfs/dbraw/zinc/13/17/03/181131703.db2.gz KQGDUGPDQYHGEI-UHFFFAOYSA-N 0 0 211.268 3.092 10 30 BGEERN CC(C)Oc1ccc2[nH]cc(CC#N)c2c1 ZINC000082595466 167301903 /nfs/dbraw/zinc/30/19/03/167301903.db2.gz CMIOVPWCGAYSRZ-UHFFFAOYSA-N 0 0 214.268 3.021 10 30 BGEERN Cn1c2ccc(C#N)cc2nc1C1CCCC1 ZINC000082600256 180615961 /nfs/dbraw/zinc/61/59/61/180615961.db2.gz LPQCWXXBZCOZDO-UHFFFAOYSA-N 0 0 225.295 3.103 10 30 BGEERN N#Cc1ccc2[nH]c(C3CCCCC3)nc2c1 ZINC000082600260 181131717 /nfs/dbraw/zinc/13/17/17/181131717.db2.gz RDUUFPJOBYRPGM-UHFFFAOYSA-N 0 0 225.295 3.482 10 30 BGEERN Cc1[nH]c2c(cccc2Br)c1C#N ZINC000082606205 188270064 /nfs/dbraw/zinc/27/00/64/188270064.db2.gz HSNGCLOPXHUMSZ-UHFFFAOYSA-N 0 0 235.084 3.111 10 30 BGEERN N#CCCc1c[nH]c2ccc(Br)cc12 ZINC000082613003 188355061 /nfs/dbraw/zinc/35/50/61/188355061.db2.gz KOMQVFRSZKXYMS-UHFFFAOYSA-N 0 0 249.111 3.387 10 30 BGEERN Cn1cc(CC#N)c2cccc(Br)c21 ZINC000082613006 180636646 /nfs/dbraw/zinc/63/66/46/180636646.db2.gz UNPARCZYLUZTND-UHFFFAOYSA-N 0 0 249.111 3.007 10 30 BGEERN Cc1[nH]c2c(cccc2Br)c1CC#N ZINC000082613007 187318577 /nfs/dbraw/zinc/31/85/77/187318577.db2.gz KMMKUFRSBPZPIC-UHFFFAOYSA-N 0 0 249.111 3.305 10 30 BGEERN N#Cc1c(Cl)nc2c(Cl)cc(Cl)cn12 ZINC000082694119 181073391 /nfs/dbraw/zinc/07/33/91/181073391.db2.gz ZKYFTTDHZDFGFP-UHFFFAOYSA-N 0 0 246.484 3.166 10 30 BGEERN CN(C)c1ccccc1Nc1cccc(C#N)c1 ZINC000082714970 172572567 /nfs/dbraw/zinc/57/25/67/172572567.db2.gz GYVFQMBTZRJKNB-UHFFFAOYSA-N 0 0 237.306 3.368 10 30 BGEERN N#Cc1nccc2c(Cl)cc(Cl)cc12 ZINC000082766653 181170602 /nfs/dbraw/zinc/17/06/02/181170602.db2.gz JVWFFUNJOSUCCX-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1nccc2c(Cl)c(Cl)ccc12 ZINC000082766654 181170517 /nfs/dbraw/zinc/17/05/17/181170517.db2.gz LSAZCZOUUOHPAZ-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN N#Cc1nccc2cc(Cl)cc(Cl)c21 ZINC000082766655 181170460 /nfs/dbraw/zinc/17/04/60/181170460.db2.gz KIJLHHBJNXTMDC-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN Cc1ccc(Br)c2c(C#N)nccc12 ZINC000082766675 187318255 /nfs/dbraw/zinc/31/82/55/187318255.db2.gz IOGKOQTXQQKBRO-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN Cc1cc(Br)c2ccnc(C#N)c2c1 ZINC000082766692 187491743 /nfs/dbraw/zinc/49/17/43/187491743.db2.gz DHQNKJXOHJUBDI-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN Cc1ccc(Br)c2ccnc(C#N)c12 ZINC000082766702 188355104 /nfs/dbraw/zinc/35/51/04/188355104.db2.gz LYGDOZRNIFJIRB-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN Cc1cc2c(Br)cccc2c(C#N)n1 ZINC000082766703 178278728 /nfs/dbraw/zinc/27/87/28/178278728.db2.gz WGHBRGSXZAETPV-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN Cc1cnc(C#N)c2cccc(Br)c12 ZINC000082766704 187318263 /nfs/dbraw/zinc/31/82/63/187318263.db2.gz UHEMVNFLJXZLTA-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN Cc1cccc2c(C#N)ncc(Br)c12 ZINC000082767449 179209494 /nfs/dbraw/zinc/20/94/94/179209494.db2.gz YTPZLQAYBFADEP-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN Cc1nc(C#N)c2ccccc2c1Br ZINC000082767462 188355034 /nfs/dbraw/zinc/35/50/34/188355034.db2.gz SLYATJZLTUYSOA-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN N#Cc1cc(Cl)c(Cl)c2ccncc12 ZINC000082768419 181086359 /nfs/dbraw/zinc/08/63/59/181086359.db2.gz BZBLRIFSVNNRSL-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN Cc1cc(C#N)nc2c(Cl)cccc12 ZINC000082768478 177731383 /nfs/dbraw/zinc/73/13/83/177731383.db2.gz GKYRCJBROZLBLH-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN Cc1cc(C#N)nc2cc(Cl)ccc12 ZINC000082768479 177731069 /nfs/dbraw/zinc/73/10/69/177731069.db2.gz YDIVYOVVHYJLPA-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN Cc1cc(C#N)c2cc(C(F)(F)F)ccc2n1 ZINC000082768537 177725144 /nfs/dbraw/zinc/72/51/44/177725144.db2.gz TTZHMUCOKLMVBN-UHFFFAOYSA-N 0 0 236.196 3.434 10 30 BGEERN Cc1cc(Cl)c2cccc(C#N)c2n1 ZINC000082768547 178061860 /nfs/dbraw/zinc/06/18/60/178061860.db2.gz GYPZNRPJUOLKBH-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN Cc1cc(Cl)c2cc(C#N)cc(C)c2n1 ZINC000082768551 178062298 /nfs/dbraw/zinc/06/22/98/178062298.db2.gz QUGKTYPJFKCZRB-UHFFFAOYSA-N 0 0 216.671 3.377 10 30 BGEERN Cc1cc(C#N)c2nc(C)cc(Cl)c2c1 ZINC000082768553 384563626 /nfs/dbraw/zinc/56/36/26/384563626.db2.gz KVQLFHGTLGUEBG-UHFFFAOYSA-N 0 0 216.671 3.377 10 30 BGEERN CCOc1cc(Cl)c(Cl)cc1C#N ZINC000083139568 384842789 /nfs/dbraw/zinc/84/27/89/384842789.db2.gz JBSSRTFVXGTLFW-UHFFFAOYSA-N 0 0 216.067 3.264 10 30 BGEERN CC(C)Oc1ccc(C#N)cc1Br ZINC000083163113 167289937 /nfs/dbraw/zinc/28/99/37/167289937.db2.gz TVZPLYXHCZUJCM-UHFFFAOYSA-N 0 0 240.100 3.108 10 30 BGEERN CC(C)c1cc(-c2ccccc2)c(C#N)c(=O)[nH]1 ZINC000083202564 167557063 /nfs/dbraw/zinc/55/70/63/167557063.db2.gz JAECQEIXZXOOKJ-UHFFFAOYSA-N 0 0 238.290 3.037 10 30 BGEERN N#Cc1c[nH]c2cc(C(F)(F)F)ccc12 ZINC000083289583 187284751 /nfs/dbraw/zinc/28/47/51/187284751.db2.gz LHODSXHUFFSAOM-UHFFFAOYSA-N 0 0 210.158 3.058 10 30 BGEERN N#Cc1c[nH]c2c1cccc2C(F)(F)F ZINC000083289585 191007585 /nfs/dbraw/zinc/00/75/85/191007585.db2.gz SPSWJLUDPFLHAA-UHFFFAOYSA-N 0 0 210.158 3.058 10 30 BGEERN N#Cc1coc2ccc(Br)cc12 ZINC000083306642 181165650 /nfs/dbraw/zinc/16/56/50/181165650.db2.gz UBJBZSAJTZFTMS-UHFFFAOYSA-N 0 0 222.041 3.067 10 30 BGEERN N#Cc1coc2cc(Br)ccc12 ZINC000083306643 181165763 /nfs/dbraw/zinc/16/57/63/181165763.db2.gz UKMNVYPAFBPAFH-UHFFFAOYSA-N 0 0 222.041 3.067 10 30 BGEERN N#Cc1cc2cccc(Br)c2o1 ZINC000083306649 181094140 /nfs/dbraw/zinc/09/41/40/181094140.db2.gz GXHDELXMQSADRN-UHFFFAOYSA-N 0 0 222.041 3.067 10 30 BGEERN N#Cc1cc(N)ccc1/C=C\c1ccccc1 ZINC000083324127 181089585 /nfs/dbraw/zinc/08/95/85/181089585.db2.gz IEOIOVRVJPHUGJ-SREVYHEPSA-N 0 0 220.275 3.311 10 30 BGEERN O=C(/C=C\c1cccnc1)c1cccs1 ZINC000083325731 644404846 /nfs/dbraw/zinc/40/48/46/644404846.db2.gz RDSJXDMYAAHNQQ-WAYWQWQTSA-N 0 0 215.277 3.039 10 30 BGEERN N#Cc1ccsc1NCc1ccccc1 ZINC000083347913 181161370 /nfs/dbraw/zinc/16/13/70/181161370.db2.gz YQIKHFWZCRLHLJ-UHFFFAOYSA-N 0 0 214.293 3.232 10 30 BGEERN N#Cc1ccsc1NCc1cccs1 ZINC000083350549 181161658 /nfs/dbraw/zinc/16/16/58/181161658.db2.gz QHDKJLOBTSKVCG-UHFFFAOYSA-N 0 0 220.322 3.293 10 30 BGEERN CCC[C@@H](C)CNc1ccc(C#N)c(C#N)c1 ZINC000083355538 169361001 /nfs/dbraw/zinc/36/10/01/169361001.db2.gz QYNFDOWAMXTNRE-LLVKDONJSA-N 0 0 227.311 3.278 10 30 BGEERN CCC(CC)CNc1ccc(C#N)c(C#N)c1 ZINC000083355541 168364812 /nfs/dbraw/zinc/36/48/12/168364812.db2.gz RZIFTMZJIDJCSF-UHFFFAOYSA-N 0 0 227.311 3.278 10 30 BGEERN N#Cc1ccc(NCc2ccccc2)cc1C#N ZINC000083359906 181123746 /nfs/dbraw/zinc/12/37/46/181123746.db2.gz COVQOTIBTCGFCN-UHFFFAOYSA-N 0 0 233.274 3.042 10 30 BGEERN Cc1cccc(N)c1NCc1cccc(C#N)c1 ZINC000083364929 179120393 /nfs/dbraw/zinc/12/03/93/179120393.db2.gz YBVOKUZKBLYBQI-UHFFFAOYSA-N 0 0 237.306 3.061 10 30 BGEERN Cc1cccc(NCc2cccc(C#N)c2)c1N ZINC000083364930 179150461 /nfs/dbraw/zinc/15/04/61/179150461.db2.gz LQGQWEOYTCSPEO-UHFFFAOYSA-N 0 0 237.306 3.061 10 30 BGEERN Cc1cccc(N)c1NCc1ccc(C#N)cc1 ZINC000083364931 179120617 /nfs/dbraw/zinc/12/06/17/179120617.db2.gz GTEVWTMDTHBTSO-UHFFFAOYSA-N 0 0 237.306 3.061 10 30 BGEERN Cc1cccc(NCc2ccc(C#N)cc2)c1N ZINC000083364932 179148545 /nfs/dbraw/zinc/14/85/45/179148545.db2.gz YNYBUBBVGAHKIJ-UHFFFAOYSA-N 0 0 237.306 3.061 10 30 BGEERN Cc1ccc(NCc2ccc(C#N)cc2)cc1O ZINC000083365978 178762179 /nfs/dbraw/zinc/76/21/79/178762179.db2.gz XMDGYYIGLUXDCL-UHFFFAOYSA-N 0 0 238.290 3.184 10 30 BGEERN Cc1ccc(NCc2ccccc2C#N)cc1O ZINC000083365979 178765127 /nfs/dbraw/zinc/76/51/27/178765127.db2.gz SVLXMLGIXCDEFX-UHFFFAOYSA-N 0 0 238.290 3.184 10 30 BGEERN Cc1cc(O)ccc1NCc1ccccc1C#N ZINC000083365993 178200328 /nfs/dbraw/zinc/20/03/28/178200328.db2.gz CANPCUOZRZSVFT-UHFFFAOYSA-N 0 0 238.290 3.184 10 30 BGEERN N#Cc1ccc(NCc2cccs2)cc1C#N ZINC000083367123 181123568 /nfs/dbraw/zinc/12/35/68/181123568.db2.gz ZZOHPBUGASBLTP-UHFFFAOYSA-N 0 0 239.303 3.104 10 30 BGEERN N#Cc1ccc(NCC2CCCCC2)cc1C#N ZINC000083367268 181120399 /nfs/dbraw/zinc/12/03/99/181120399.db2.gz QOMSDWWTLFCXJT-UHFFFAOYSA-N 0 0 239.322 3.422 10 30 BGEERN N#Cc1cc(CNc2ccc(O)cc2)ccc1F ZINC000083370210 181085761 /nfs/dbraw/zinc/08/57/61/181085761.db2.gz MIGGLYAHRGXZPS-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1ccccc1NCc1ccc(O)c(F)c1 ZINC000083370213 181149162 /nfs/dbraw/zinc/14/91/62/181149162.db2.gz LZTFTFXDZLUFNA-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1ccccc1NCc1cc(F)ccc1O ZINC000083370214 181148038 /nfs/dbraw/zinc/14/80/38/181148038.db2.gz LNMJGVCNHKQEFV-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1ccccc1NCc1cccc(F)c1O ZINC000083370216 181148972 /nfs/dbraw/zinc/14/89/72/181148972.db2.gz REPDLTFXOXTEEF-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1cc(CNc2cccc(O)c2)ccc1F ZINC000083370220 181085745 /nfs/dbraw/zinc/08/57/45/181085745.db2.gz GQAFCBMPVQZUIE-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1ccc(NCc2ccc(O)c(F)c2)cc1 ZINC000083370223 181123996 /nfs/dbraw/zinc/12/39/96/181123996.db2.gz DZWIPVBFRWVGST-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1ccc(NCc2cc(F)ccc2O)cc1 ZINC000083370224 181123728 /nfs/dbraw/zinc/12/37/28/181123728.db2.gz SKOADTXLDJNKIY-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1ccc(NCc2cccc(F)c2O)cc1 ZINC000083370226 181123936 /nfs/dbraw/zinc/12/39/36/181123936.db2.gz MGELKMLXTHHNDZ-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1cccc(NCc2ccc(O)c(F)c2)c1 ZINC000083370227 188141948 /nfs/dbraw/zinc/14/19/48/188141948.db2.gz NALCLWWXRGOZLD-UHFFFAOYSA-N 0 0 242.253 3.015 10 30 BGEERN N#Cc1cccc(CNc2cnccc2Cl)c1 ZINC000083372106 188142544 /nfs/dbraw/zinc/14/25/44/188142544.db2.gz CVHKWVYMQPDWCI-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN N#Cc1ccccc1CNc1cnccc1Cl ZINC000083372108 181146822 /nfs/dbraw/zinc/14/68/22/181146822.db2.gz BDUMRHBUZXTESG-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN N#Cc1ccccc1NCc1ccncc1Cl ZINC000083372118 181149278 /nfs/dbraw/zinc/14/92/78/181149278.db2.gz JTCNFGRUOUKBOS-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN N#Cc1ccc(NCc2ccncc2Cl)cc1 ZINC000083372119 181125011 /nfs/dbraw/zinc/12/50/11/181125011.db2.gz PZGRGIWQWLUANL-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN N#Cc1ccccc1CNc1cccnc1Cl ZINC000083372122 181147302 /nfs/dbraw/zinc/14/73/02/181147302.db2.gz JEGVCIJJZWAZDN-UHFFFAOYSA-N 0 0 243.697 3.219 10 30 BGEERN CCC[C@@H](C)CNc1ccc(C#N)cc1[N+](=O)[O-] ZINC000083376895 169360953 /nfs/dbraw/zinc/36/09/53/169360953.db2.gz FMQFYSOHTMBOFV-SNVBAGLBSA-N 0 0 247.298 3.315 10 30 BGEERN C=C(C)[C@@H]1[NH2+]CCc2cc(Cl)ccc21 ZINC000083661249 188180140 /nfs/dbraw/zinc/18/01/40/188180140.db2.gz MANVKMRZDIINLH-LBPRGKRZSA-N 0 0 207.704 3.103 10 30 BGEERN C=CC1(O)CCC(c2ccccc2)CC1 ZINC000083813179 388061748 /nfs/dbraw/zinc/06/17/48/388061748.db2.gz CLTYIXVCHGBQML-UHFFFAOYSA-N 0 0 202.297 3.261 10 30 BGEERN COc1c(F)cccc1C1(C=O)CCCCC1 ZINC000084263733 368852041 /nfs/dbraw/zinc/85/20/41/368852041.db2.gz GVPWPGCEFUAJDG-UHFFFAOYSA-N 0 0 236.286 3.235 10 30 BGEERN Cc1ccc(Br)cc1C1(C#N)CC1 ZINC000084533550 368857146 /nfs/dbraw/zinc/85/71/46/368857146.db2.gz UXQWDLSSLMNKPA-UHFFFAOYSA-N 0 0 236.112 3.313 10 30 BGEERN N#CC1(c2ccc(Br)s2)CCC1 ZINC000084549315 526439445 /nfs/dbraw/zinc/43/94/45/526439445.db2.gz MGRKOIQBOXGEKD-UHFFFAOYSA-N 0 0 242.141 3.456 10 30 BGEERN COc1ccc([C@H](C#N)C(C)=O)cc1C(C)(C)C ZINC000084557538 368856951 /nfs/dbraw/zinc/85/69/51/368856951.db2.gz OQYCOEWHOWSFRZ-GFCCVEGCSA-N 0 0 245.322 3.189 10 30 BGEERN COc1ccc([C@@H](C#N)C(C)=O)cc1C(C)(C)C ZINC000084557539 368857214 /nfs/dbraw/zinc/85/72/14/368857214.db2.gz OQYCOEWHOWSFRZ-LBPRGKRZSA-N 0 0 245.322 3.189 10 30 BGEERN CC1=C(C)C(=O)C(c2cccs2)=C(C)C1=O ZINC000084687961 168079827 /nfs/dbraw/zinc/07/98/27/168079827.db2.gz NIYDYJVFTDLVFG-UHFFFAOYSA-N 0 0 232.304 3.010 10 30 BGEERN CC[C@H](C#N)OC(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000084713326 643670803 /nfs/dbraw/zinc/67/08/03/643670803.db2.gz FGQKFBLRXNSWJF-UPJWGTAASA-N 0 0 235.327 3.048 10 30 BGEERN CC1CC(C(=O)Nc2ccc(Cl)c(C#N)c2)C1 ZINC000084740367 343045354 /nfs/dbraw/zinc/04/53/54/343045354.db2.gz GSTWQENHVWZUGY-UHFFFAOYSA-N 0 0 248.713 3.196 10 30 BGEERN N#Cc1cc(N)ccc1-c1ccccc1Cl ZINC000084757933 181089035 /nfs/dbraw/zinc/08/90/35/181089035.db2.gz HSAACMNDRNGRRU-UHFFFAOYSA-N 0 0 228.682 3.461 10 30 BGEERN CC1CC(C(=O)Nc2ccc(C#N)c(Cl)c2)C1 ZINC000084772022 345525883 /nfs/dbraw/zinc/52/58/83/345525883.db2.gz HCDOYBXMJMLVIS-UHFFFAOYSA-N 0 0 248.713 3.196 10 30 BGEERN CCn1cc(C#N)c2ccc(Br)cc21 ZINC000084861295 188270175 /nfs/dbraw/zinc/27/01/75/188270175.db2.gz XIEHLRAQWRTIHZ-UHFFFAOYSA-N 0 0 249.111 3.295 10 30 BGEERN COc1ccc2ccccc2c1CS ZINC000084917030 631455288 /nfs/dbraw/zinc/45/52/88/631455288.db2.gz VKNVYZHHSFZLHV-UHFFFAOYSA-N 0 0 204.294 3.278 10 30 BGEERN COc1ccc(CS)c2ccccc12 ZINC000084917243 631455297 /nfs/dbraw/zinc/45/52/97/631455297.db2.gz FCOLNRJNMRCEES-UHFFFAOYSA-N 0 0 204.294 3.278 10 30 BGEERN C=C(CC)COc1cccc([C@@H](C)O)c1 ZINC000085059499 643682910 /nfs/dbraw/zinc/68/29/10/643682910.db2.gz UUQLGFGWUCQTGP-LLVKDONJSA-N 0 0 206.285 3.085 10 30 BGEERN C=C(CC)COc1cccc([C@H](C)O)c1 ZINC000085059501 643683863 /nfs/dbraw/zinc/68/38/63/643683863.db2.gz UUQLGFGWUCQTGP-NSHDSACASA-N 0 0 206.285 3.085 10 30 BGEERN CCO[C@@H](C#N)c1ccc(C(C)C)cc1 ZINC000085090400 356074920 /nfs/dbraw/zinc/07/49/20/356074920.db2.gz WYHOGBXQZXBZIZ-ZDUSSCGKSA-N 0 0 203.285 3.411 10 30 BGEERN CCO[C@H](C#N)c1ccc(C(C)C)cc1 ZINC000085090401 356074588 /nfs/dbraw/zinc/07/45/88/356074588.db2.gz WYHOGBXQZXBZIZ-CYBMUJFWSA-N 0 0 203.285 3.411 10 30 BGEERN CCO[C@@H](C#N)c1cccc2ccccc21 ZINC000085090544 356074861 /nfs/dbraw/zinc/07/48/61/356074861.db2.gz IDLGEJNCKJNCMS-AWEZNQCLSA-N 0 0 211.264 3.441 10 30 BGEERN CCO[C@H](C#N)c1cccc2ccccc21 ZINC000085090545 356074614 /nfs/dbraw/zinc/07/46/14/356074614.db2.gz IDLGEJNCKJNCMS-CQSZACIVSA-N 0 0 211.264 3.441 10 30 BGEERN C=CCN1c2ccccc2SC(C)(C)CC1=O ZINC000085348084 166351092 /nfs/dbraw/zinc/35/10/92/166351092.db2.gz XAEZEDXRCMRGCA-UHFFFAOYSA-N 0 0 247.363 3.480 10 30 BGEERN CN1Cc2cc(C#N)ccc2N1c1ccccc1 ZINC000085482995 173200403 /nfs/dbraw/zinc/20/04/03/173200403.db2.gz HJLADKNAXPUIOV-UHFFFAOYSA-N 0 0 235.290 3.057 10 30 BGEERN CC(=O)/C=C\c1cccc(Br)c1 ZINC000085483023 322961524 /nfs/dbraw/zinc/96/15/24/322961524.db2.gz QZOCEEXEFIACMQ-WAYWQWQTSA-N 0 0 225.085 3.051 10 30 BGEERN CC(C)(C)c1ccc(OC[C@@]2(C)CO2)cc1 ZINC000085501601 368865841 /nfs/dbraw/zinc/86/58/41/368865841.db2.gz ODEZLKBGYWUOBP-AWEZNQCLSA-N 0 0 220.312 3.152 10 30 BGEERN CC(C)(C)c1ccc(OC[C@]2(C)CO2)cc1 ZINC000085501602 368865680 /nfs/dbraw/zinc/86/56/80/368865680.db2.gz ODEZLKBGYWUOBP-CQSZACIVSA-N 0 0 220.312 3.152 10 30 BGEERN C=C[C@@]1(C)Cc2occ(C)c2[C@H]2OC(=O)C(=C)[C@@H]21 ZINC000085563417 488184647 /nfs/dbraw/zinc/18/46/47/488184647.db2.gz VXZIFOKTSURLNL-GUTXKFCHSA-N 0 0 244.290 3.107 10 30 BGEERN C=C1CC[C@@H]2[C@H]([C@@H]3[C@H]1CC[C@]3(C)O)C2(C)C ZINC000085648406 574416728 /nfs/dbraw/zinc/41/67/28/574416728.db2.gz FRMCCTDTYSRUBE-ARUSPNSKSA-N 0 0 220.356 3.386 10 30 endogenous,in-man BGEERN O=C[C@H](c1ccccc1)c1ccc(F)cc1 ZINC000085656901 384959929 /nfs/dbraw/zinc/95/99/29/384959929.db2.gz BZRFHRRYTBCRSM-CQSZACIVSA-N 0 0 214.239 3.157 10 30 BGEERN O=C[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000085656902 384962204 /nfs/dbraw/zinc/96/22/04/384962204.db2.gz BZRFHRRYTBCRSM-AWEZNQCLSA-N 0 0 214.239 3.157 10 30 BGEERN CCCCCCCCC[C@@H](O)CC(=O)OCC ZINC000085845726 368870670 /nfs/dbraw/zinc/87/06/70/368870670.db2.gz CQLRIUYMQWJYSR-CYBMUJFWSA-N 0 0 244.375 3.441 10 30 in-man BGEERN Cc1ccc(/N=C\c2ccc(O)cc2)cc1 ZINC000086040412 178359787 /nfs/dbraw/zinc/35/97/87/178359787.db2.gz LXUWDLKAQOFUGU-GDNBJRDFSA-N 0 0 211.264 3.451 10 30 BGEERN CCCC[C@@]1(CC)O[C@]1(CC)C(=O)OCC ZINC000086166181 538551403 /nfs/dbraw/zinc/55/14/03/538551403.db2.gz MCJVYIHJZKDCQG-CHWSQXEVSA-N 0 0 228.332 3.068 10 30 BGEERN CCCC[C@]1(CC)O[C@]1(CC)C(=O)OCC ZINC000086166183 538552830 /nfs/dbraw/zinc/55/28/30/538552830.db2.gz MCJVYIHJZKDCQG-QWHCGFSZSA-N 0 0 228.332 3.068 10 30 BGEERN CCCC[C@@]1(CC)O[C@@]1(CC)C(=O)OCC ZINC000086166184 538552047 /nfs/dbraw/zinc/55/20/47/538552047.db2.gz MCJVYIHJZKDCQG-OLZOCXBDSA-N 0 0 228.332 3.068 10 30 BGEERN CCCC[C@]1(CC)O[C@@]1(CC)C(=O)OCC ZINC000086166186 538552506 /nfs/dbraw/zinc/55/25/06/538552506.db2.gz MCJVYIHJZKDCQG-STQMWFEESA-N 0 0 228.332 3.068 10 30 BGEERN N#C[C@H]1CCC[C@H]1NC(=O)C1CCCCCCC1 ZINC000086579735 644153292 /nfs/dbraw/zinc/15/32/92/644153292.db2.gz RIBBZORZGMKAMO-ZIAGYGMSSA-N 0 0 248.370 3.155 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NC(=O)C1CCCCCCC1 ZINC000086579737 644154054 /nfs/dbraw/zinc/15/40/54/644154054.db2.gz RIBBZORZGMKAMO-KGLIPLIRSA-N 0 0 248.370 3.155 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NC(=O)C1CCCCCCC1 ZINC000086579740 644154060 /nfs/dbraw/zinc/15/40/60/644154060.db2.gz RIBBZORZGMKAMO-UONOGXRCSA-N 0 0 248.370 3.155 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NC(=O)C1CCCCCCC1 ZINC000086579742 644153299 /nfs/dbraw/zinc/15/32/99/644153299.db2.gz RIBBZORZGMKAMO-KBPBESRZSA-N 0 0 248.370 3.155 10 30 BGEERN Fc1cc(Br)cc(CS)c1 ZINC000086694747 644164021 /nfs/dbraw/zinc/16/40/21/644164021.db2.gz IQOPEFGSSSKONQ-UHFFFAOYSA-N 0 0 221.094 3.018 10 30 BGEERN CC1(C)CCCc2cc(C#N)c(Cl)nc21 ZINC000086846029 352641469 /nfs/dbraw/zinc/64/14/69/352641469.db2.gz WZAXZJFJGCBXFX-UHFFFAOYSA-N 0 0 220.703 3.221 10 30 BGEERN COc1ccc2cc(CS)ccc2c1 ZINC000086895233 644265849 /nfs/dbraw/zinc/26/58/49/644265849.db2.gz DSMFQIZJMBKSHB-UHFFFAOYSA-N 0 0 204.294 3.278 10 30 BGEERN CCOc1cc(CS)ccc1OC(F)F ZINC000086895260 644266795 /nfs/dbraw/zinc/26/67/95/644266795.db2.gz ZQZUSKVEFYZIBO-UHFFFAOYSA-N 0 0 234.267 3.117 10 30 BGEERN FC(F)(F)Oc1ccccc1CS ZINC000086895318 644265670 /nfs/dbraw/zinc/26/56/70/644265670.db2.gz MXNOHKFNOHZWHH-UHFFFAOYSA-N 0 0 208.204 3.015 10 30 BGEERN Cc1cc(CS)ccc1Br ZINC000086895349 631473997 /nfs/dbraw/zinc/47/39/97/631473997.db2.gz UBAMFTQKJZJQDD-UHFFFAOYSA-N 0 0 217.131 3.187 10 30 BGEERN Cc1cc(C)cc(CSCCC=O)c1 ZINC000087196971 538565283 /nfs/dbraw/zinc/56/52/83/538565283.db2.gz FXCXBTSNIYHGMX-UHFFFAOYSA-N 0 0 208.326 3.126 10 30 BGEERN CCCCNc1cc(C#N)ccc1Cl ZINC000087376501 168877830 /nfs/dbraw/zinc/87/78/30/168877830.db2.gz OULHIJCJYDYYGJ-UHFFFAOYSA-N 0 0 208.692 3.424 10 30 BGEERN N#Cc1cc(C2CCCCC2)sc1N ZINC000087473492 355292017 /nfs/dbraw/zinc/29/20/17/355292017.db2.gz QSUMWCUTWRYASI-UHFFFAOYSA-N 0 0 206.314 3.250 10 30 BGEERN N#Cc1ccc(Cl)c(NCC2CC2)c1 ZINC000087476082 188144704 /nfs/dbraw/zinc/14/47/04/188144704.db2.gz YVYYAFVEXVEZBH-UHFFFAOYSA-N 0 0 206.676 3.034 10 30 BGEERN N#C/N=C(\Cc1ccccc1)c1ccccc1 ZINC000087492903 181026483 /nfs/dbraw/zinc/02/64/83/181026483.db2.gz USJQZRCPCYAQGD-BMRADRMJSA-N 0 0 220.275 3.199 10 30 BGEERN C[C@H](O)c1cccc(OCCC(C)(C)C#N)c1 ZINC000087592418 640938329 /nfs/dbraw/zinc/93/83/29/640938329.db2.gz UUHMNUZSGDTSAK-NSHDSACASA-N 0 0 233.311 3.059 10 30 BGEERN C[C@@H](O)c1cccc(OCCC(C)(C)C#N)c1 ZINC000087592419 640937687 /nfs/dbraw/zinc/93/76/87/640937687.db2.gz UUHMNUZSGDTSAK-LLVKDONJSA-N 0 0 233.311 3.059 10 30 BGEERN C[C@H](O)c1cccc(OCCCC(C)(C)C#N)c1 ZINC000087599653 640941512 /nfs/dbraw/zinc/94/15/12/640941512.db2.gz VIJPLRXYQNXMAM-LBPRGKRZSA-N 0 0 247.338 3.449 10 30 BGEERN C[C@@H](O)c1cccc(OCCCC(C)(C)C#N)c1 ZINC000087599655 640941836 /nfs/dbraw/zinc/94/18/36/640941836.db2.gz VIJPLRXYQNXMAM-GFCCVEGCSA-N 0 0 247.338 3.449 10 30 BGEERN CCCCC[C@@]1(C)O[C@]1(CC)C(=O)OCC ZINC000087649339 537869040 /nfs/dbraw/zinc/86/90/40/537869040.db2.gz BRCHFLLOAHWLOG-CHWSQXEVSA-N 0 0 228.332 3.068 10 30 BGEERN CCCCC[C@]1(C)O[C@]1(CC)C(=O)OCC ZINC000087649340 538567919 /nfs/dbraw/zinc/56/79/19/538567919.db2.gz BRCHFLLOAHWLOG-QWHCGFSZSA-N 0 0 228.332 3.068 10 30 BGEERN CCCCC[C@@]1(C)O[C@@]1(CC)C(=O)OCC ZINC000087649341 538567807 /nfs/dbraw/zinc/56/78/07/538567807.db2.gz BRCHFLLOAHWLOG-OLZOCXBDSA-N 0 0 228.332 3.068 10 30 BGEERN CCCCC[C@]1(C)O[C@@]1(CC)C(=O)OCC ZINC000087649342 538568060 /nfs/dbraw/zinc/56/80/60/538568060.db2.gz BRCHFLLOAHWLOG-STQMWFEESA-N 0 0 228.332 3.068 10 30 BGEERN Cc1cc(NCCC(C)C)c(C#N)c(C)n1 ZINC000087969403 356385335 /nfs/dbraw/zinc/38/53/35/356385335.db2.gz KRBFQEYNTNSKIJ-UHFFFAOYSA-N 0 0 217.316 3.028 10 30 BGEERN CCC(CC)Nc1cc(C)nc(C)c1C#N ZINC000087969410 359931759 /nfs/dbraw/zinc/93/17/59/359931759.db2.gz SDJJICYDYRVPLE-UHFFFAOYSA-N 0 0 217.316 3.171 10 30 BGEERN CCCCCNc1cc(C)nc(C)c1C#N ZINC000087975055 356382399 /nfs/dbraw/zinc/38/23/99/356382399.db2.gz HFWXUDFIBNDKFY-UHFFFAOYSA-N 0 0 217.316 3.172 10 30 BGEERN C=CCCC(=O)N[C@@H](C)c1ccc(C)c(F)c1 ZINC000088233499 388527108 /nfs/dbraw/zinc/52/71/08/388527108.db2.gz LENGVXURBDFZBW-NSHDSACASA-N 0 0 235.302 3.278 10 30 BGEERN O=CCCc1ccc(-c2ccccc2)cc1 ZINC000088278178 182850248 /nfs/dbraw/zinc/85/02/48/182850248.db2.gz QGJDVSWMEVFRCW-UHFFFAOYSA-N 0 0 210.276 3.485 10 30 BGEERN CCc1ccsc1CNc1ncccc1C#N ZINC000088290535 356657851 /nfs/dbraw/zinc/65/78/51/356657851.db2.gz PSVGPONLBLMQLI-UHFFFAOYSA-N 0 0 243.335 3.189 10 30 BGEERN CCc1ccsc1CNc1ccc(C#N)cn1 ZINC000088290538 356658528 /nfs/dbraw/zinc/65/85/28/356658528.db2.gz CPQJPYUFFVVIKA-UHFFFAOYSA-N 0 0 243.335 3.189 10 30 BGEERN CN(CCC(F)(F)F)c1ccc(F)cc1C#N ZINC000088421849 356673521 /nfs/dbraw/zinc/67/35/21/356673521.db2.gz XGBMJXRNDVCCLX-UHFFFAOYSA-N 0 0 246.207 3.086 10 30 BGEERN CN(CCC(F)(F)F)c1ccc(C#N)cc1F ZINC000088421853 356673518 /nfs/dbraw/zinc/67/35/18/356673518.db2.gz IBTKHYKMRBOVGZ-UHFFFAOYSA-N 0 0 246.207 3.086 10 30 BGEERN Cl/C(=N/C1CC1)c1ccc(Cl)cc1 ZINC000088611548 383915559 /nfs/dbraw/zinc/91/55/59/383915559.db2.gz OJSRZEWMXHWXCW-JLHYYAGUSA-N 0 0 214.095 3.488 10 30 BGEERN CCc1ccsc1CNc1ccc(C#N)nc1 ZINC000088744865 356800615 /nfs/dbraw/zinc/80/06/15/356800615.db2.gz ZBSYHQHBLNTTFW-UHFFFAOYSA-N 0 0 243.335 3.189 10 30 BGEERN Cc1ccc(C#N)c(Oc2cccnc2C)c1 ZINC000089065405 178366410 /nfs/dbraw/zinc/36/64/10/178366410.db2.gz CXNYRTZWGICDNN-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN CCCCC#Cc1cccc([N+](=O)[O-])c1 ZINC000089157259 188271768 /nfs/dbraw/zinc/27/17/68/188271768.db2.gz LOSWVWGYBGMGEG-UHFFFAOYSA-N 0 0 203.241 3.137 10 30 BGEERN O=CCSc1ccc2sccc2c1 ZINC000089195343 182851097 /nfs/dbraw/zinc/85/10/97/182851097.db2.gz WIUJDSPCHPQPSG-UHFFFAOYSA-N 0 0 208.307 3.192 10 30 BGEERN N#Cc1n[nH]c2ccc(OCc3ccccc3)cc12 ZINC000089195897 181167598 /nfs/dbraw/zinc/16/75/98/181167598.db2.gz DEEHTLLABBRXBG-UHFFFAOYSA-N 0 0 249.273 3.014 10 30 BGEERN N#Cc1n[nH]c2cc(OCc3ccccc3)ccc12 ZINC000089195924 181166655 /nfs/dbraw/zinc/16/66/55/181166655.db2.gz HWNRFEUDBOUEAO-UHFFFAOYSA-N 0 0 249.273 3.014 10 30 BGEERN N#Cc1ccc(COc2ccc3n[nH]cc3c2)cc1 ZINC000089196762 181110687 /nfs/dbraw/zinc/11/06/87/181110687.db2.gz ZVMLRBHPHKZBNY-UHFFFAOYSA-N 0 0 249.273 3.014 10 30 BGEERN N#Cc1cccc(COc2ccc3n[nH]cc3c2)c1 ZINC000089196764 187972129 /nfs/dbraw/zinc/97/21/29/187972129.db2.gz PQLYNVUMZHNVJW-UHFFFAOYSA-N 0 0 249.273 3.014 10 30 BGEERN N#Cc1ccccc1COc1ccc2n[nH]cc2c1 ZINC000089196766 181147009 /nfs/dbraw/zinc/14/70/09/181147009.db2.gz GRKAQPFGUMPJGK-UHFFFAOYSA-N 0 0 249.273 3.014 10 30 BGEERN C=CCCc1cc2nccn2c(Cl)c1 ZINC000089202365 166306357 /nfs/dbraw/zinc/30/63/57/166306357.db2.gz LDBWKPQWVKSFAP-UHFFFAOYSA-N 0 0 206.676 3.106 10 30 BGEERN C=C[C@H](C)c1c[nH]c2c1cccc2OC ZINC000089204081 387150849 /nfs/dbraw/zinc/15/08/49/387150849.db2.gz CUNDIYCHAPYOOQ-VIFPVBQESA-N 0 0 201.269 3.466 10 30 BGEERN C=C[C@@H](C)c1c[nH]c2c1cccc2OC ZINC000089204085 387150333 /nfs/dbraw/zinc/15/03/33/387150333.db2.gz CUNDIYCHAPYOOQ-SECBINFHSA-N 0 0 201.269 3.466 10 30 BGEERN N#CCc1c[nH]c2c1cccc2C(F)(F)F ZINC000089204210 181046680 /nfs/dbraw/zinc/04/66/80/181046680.db2.gz GFLICAQGJFWEFW-UHFFFAOYSA-N 0 0 224.185 3.253 10 30 BGEERN N#Cc1ccc2[nH]ccc2c1C(F)(F)F ZINC000089204447 181131143 /nfs/dbraw/zinc/13/11/43/181131143.db2.gz IEOJPECSLXZPFB-UHFFFAOYSA-N 0 0 210.158 3.058 10 30 BGEERN N#Cc1cc(C(F)(F)F)cc2[nH]ccc21 ZINC000089204491 181084805 /nfs/dbraw/zinc/08/48/05/181084805.db2.gz VYDBUSSGTCZWST-UHFFFAOYSA-N 0 0 210.158 3.058 10 30 BGEERN N#CCc1cc(C(F)(F)F)cc2[nH]ccc21 ZINC000089204504 181047901 /nfs/dbraw/zinc/04/79/01/181047901.db2.gz QEWWQQLFTQMOKO-UHFFFAOYSA-N 0 0 224.185 3.253 10 30 BGEERN N#Cc1ccc(C(=O)c2ccc3[nH]ccc3c2)cc1 ZINC000089208792 187453542 /nfs/dbraw/zinc/45/35/42/187453542.db2.gz UWRVZCQRYUWAKJ-UHFFFAOYSA-N 0 0 246.269 3.271 10 30 BGEERN C#Cc1ccc2c(ccn2C(=O)OC(C)(C)C)c1 ZINC000089208891 187243774 /nfs/dbraw/zinc/24/37/74/187243774.db2.gz NAYKNJULARDOQW-UHFFFAOYSA-N 0 0 241.290 3.406 10 30 BGEERN N#CC1(c2cccc3c2NCC3)CCCCC1 ZINC000089210347 181031618 /nfs/dbraw/zinc/03/16/18/181031618.db2.gz ICSPYHGLIDUBTP-UHFFFAOYSA-N 0 0 226.323 3.380 10 30 BGEERN N#Cc1nc(-c2ccccc2)cc2cc[nH]c21 ZINC000089219576 181167560 /nfs/dbraw/zinc/16/75/60/181167560.db2.gz JKOXETFJBHXLII-UHFFFAOYSA-N 0 0 219.247 3.102 10 30 BGEERN N#Cc1cc(-c2ccccc2)nc2cc[nH]c21 ZINC000089221379 181080683 /nfs/dbraw/zinc/08/06/83/181080683.db2.gz DEFAWDPORBYAFI-UHFFFAOYSA-N 0 0 219.247 3.102 10 30 BGEERN C=C(C)c1ccc(Oc2cncnc2)cc1 ZINC000089224370 188271654 /nfs/dbraw/zinc/27/16/54/188271654.db2.gz FCLSDDCOJLFXCW-UHFFFAOYSA-N 0 0 212.252 3.302 10 30 BGEERN C(#Cc1cnc2ncsc2c1)c1ccccc1 ZINC000089229346 166225373 /nfs/dbraw/zinc/22/53/73/166225373.db2.gz CLMLROXGPCKWIH-UHFFFAOYSA-N 0 0 236.299 3.091 10 30 BGEERN C=C(C)CSc1nc2ncccc2s1 ZINC000089229361 387149969 /nfs/dbraw/zinc/14/99/69/387149969.db2.gz ZXNVXCHQYHOTAZ-UHFFFAOYSA-N 0 0 222.338 3.360 10 30 BGEERN COC(=O)c1ccc(-c2ccccc2)c(C#N)c1 ZINC000090195416 368973318 /nfs/dbraw/zinc/97/33/18/368973318.db2.gz GMRUPGLQTLIYMN-UHFFFAOYSA-N 0 0 237.258 3.012 10 30 BGEERN N#Cc1ccc(Oc2ccc(Cl)cn2)cc1 ZINC000090345327 363042573 /nfs/dbraw/zinc/04/25/73/363042573.db2.gz ZECNRDMPMWBCGV-UHFFFAOYSA-N 0 0 230.654 3.399 10 30 BGEERN Cc1cccc(/C=C\C(=O)C(F)(F)F)c1 ZINC000090397891 644590293 /nfs/dbraw/zinc/59/02/93/644590293.db2.gz UEAAAIFZSJPHJC-WAYWQWQTSA-N 0 0 214.186 3.140 10 30 BGEERN CCc1cnc(-c2cc(C#N)c(Cl)nc2C)o1 ZINC000090415731 171907620 /nfs/dbraw/zinc/90/76/20/171907620.db2.gz BEOWPMICMGZPPE-UHFFFAOYSA-N 0 0 247.685 3.133 10 30 BGEERN CCc1nc(C2CC2)ncc1-c1ccc(C#N)cc1 ZINC000090415815 363053925 /nfs/dbraw/zinc/05/39/25/363053925.db2.gz COCWJNSGPVAZOS-UHFFFAOYSA-N 0 0 249.317 3.455 10 30 BGEERN Clc1ccccc1C#Cc1cccnc1 ZINC000090494713 180593997 /nfs/dbraw/zinc/59/39/97/180593997.db2.gz ONHNKLOWCVQFDE-UHFFFAOYSA-N 0 0 213.667 3.135 10 30 BGEERN COc1cc(OC)cc(C2(C#N)CCCC2)c1 ZINC000090525733 344269719 /nfs/dbraw/zinc/26/97/19/344269719.db2.gz XOKSFPBKNABGTF-UHFFFAOYSA-N 0 0 231.295 3.039 10 30 BGEERN COc1ccc(C#Cc2cccc(C)c2)cc1 ZINC000090531124 175051373 /nfs/dbraw/zinc/05/13/73/175051373.db2.gz QMLXATQAEVBXTM-UHFFFAOYSA-N 0 0 222.287 3.403 10 30 BGEERN COc1ccc2c(C#N)c(C)n(C(C)C)c2c1 ZINC000090548412 175204068 /nfs/dbraw/zinc/20/40/68/175204068.db2.gz CLCQXLHKBRLARW-UHFFFAOYSA-N 0 0 228.295 3.411 10 30 BGEERN CSC(=CC(=O)c1cccc(C#N)c1)SC ZINC000090556801 525286963 /nfs/dbraw/zinc/28/69/63/525286963.db2.gz YMMDMBWZQLOAOF-UHFFFAOYSA-N 0 0 249.360 3.308 10 30 BGEERN FC(F)Oc1ccc(C#Cc2cccnc2)cc1 ZINC000090557615 388590940 /nfs/dbraw/zinc/59/09/40/388590940.db2.gz ILPBBRSYOZWASI-UHFFFAOYSA-N 0 0 245.228 3.083 10 30 BGEERN CC(=O)c1cc(F)c(Cl)c(C#N)c1Cl ZINC000090562670 388404854 /nfs/dbraw/zinc/40/48/54/388404854.db2.gz QDLQGBIPZDLUCU-UHFFFAOYSA-N 0 0 232.041 3.207 10 30 BGEERN N#Cc1cc(C=O)[nH]c1-c1ccc(Cl)cc1 ZINC000090562858 181084527 /nfs/dbraw/zinc/08/45/27/181084527.db2.gz VDQIAZBMQPFFKG-UHFFFAOYSA-N 0 0 230.654 3.019 10 30 BGEERN N#Cc1cc(C#N)c(N2CCCC2)c2ccccc12 ZINC000090562884 181082784 /nfs/dbraw/zinc/08/27/84/181082784.db2.gz GLKIGKMHKRDAHT-UHFFFAOYSA-N 0 0 247.301 3.183 10 30 BGEERN N#Cc1cc2c(cc(Cl)cc2Cl)[nH]1 ZINC000090563187 181093318 /nfs/dbraw/zinc/09/33/18/181093318.db2.gz XKHIUSDROWKNFR-UHFFFAOYSA-N 0 0 211.051 3.346 10 30 BGEERN N#Cc1ccc(OC(F)(F)F)cc1Cl ZINC000090567449 188317752 /nfs/dbraw/zinc/31/77/52/188317752.db2.gz OZFIJIGOVVNMDI-UHFFFAOYSA-N 0 0 221.565 3.110 10 30 BGEERN N#Cc1ccc2ccc(Br)cc2c1 ZINC000090567628 187709556 /nfs/dbraw/zinc/70/95/56/187709556.db2.gz ZFAPXUUMFUYDDB-UHFFFAOYSA-N 0 0 232.080 3.474 10 30 BGEERN CC(C)(C)N1CCCc2cc(C#N)ccc21 ZINC000090567712 132311784 /nfs/dbraw/zinc/31/17/84/132311784.db2.gz MLVUMBZKMLKUPQ-UHFFFAOYSA-N 0 0 214.312 3.109 10 30 BGEERN Cc1cc(O)cc(Oc2cccc(C#N)c2)c1 ZINC000090567846 178199354 /nfs/dbraw/zinc/19/93/54/178199354.db2.gz NBVSRBQQOYTHFD-UHFFFAOYSA-N 0 0 225.247 3.365 10 30 BGEERN N#CCc1c2ccccc2[nH]c1C(F)(F)F ZINC000090568554 181047462 /nfs/dbraw/zinc/04/74/62/181047462.db2.gz WZRAXKDKGVWAFJ-UHFFFAOYSA-N 0 0 224.185 3.253 10 30 BGEERN CC(C)(C)OC(=O)/C=C\c1ccc(CC#N)cc1 ZINC000090568578 517379325 /nfs/dbraw/zinc/37/93/25/517379325.db2.gz UHGFRQZECZHVKY-HJWRWDBZSA-N 0 0 243.306 3.108 10 30 BGEERN C#Cc1ccc(OC)c(OCc2ccccc2)c1 ZINC000090628080 386252878 /nfs/dbraw/zinc/25/28/78/386252878.db2.gz NGNXRSDHNXHQBD-UHFFFAOYSA-N 0 0 238.286 3.256 10 30 BGEERN C#Cc1ccc(OCc2cccc(F)c2)cc1 ZINC000090628108 368990567 /nfs/dbraw/zinc/99/05/67/368990567.db2.gz KVFKQZDTBNHQJD-UHFFFAOYSA-N 0 0 226.250 3.386 10 30 BGEERN CCC[C@@H](CCC=O)c1ccccc1O ZINC000090669586 169381957 /nfs/dbraw/zinc/38/19/57/169381957.db2.gz HSKWZTQTDUPHCQ-NSHDSACASA-N 0 0 206.285 3.255 10 30 BGEERN CCC[C@H](CCC=O)c1ccccc1O ZINC000090669587 384067324 /nfs/dbraw/zinc/06/73/24/384067324.db2.gz HSKWZTQTDUPHCQ-LLVKDONJSA-N 0 0 206.285 3.255 10 30 BGEERN C=CCc1ccc(OCOCC)c(C)c1 ZINC000090735512 363610923 /nfs/dbraw/zinc/61/09/23/363610923.db2.gz AGYLDLWMFDOTTB-UHFFFAOYSA-N 0 0 206.285 3.096 10 30 BGEERN C=CCCSc1cc(C)oc(=O)c1CC=C ZINC000090750531 166293180 /nfs/dbraw/zinc/29/31/80/166293180.db2.gz SSCMEODDSQFTNC-UHFFFAOYSA-N 0 0 236.336 3.345 10 30 BGEERN N#CCN(C[C@H]1Cc2ccccc21)C1CCCC1 ZINC000090977038 384086895 /nfs/dbraw/zinc/08/68/95/384086895.db2.gz RTWZGDHSDOTCHL-CQSZACIVSA-N 0 0 240.350 3.094 10 30 BGEERN N#CCN(C[C@@H]1Cc2ccccc21)C1CCCC1 ZINC000090977039 384086264 /nfs/dbraw/zinc/08/62/64/384086264.db2.gz RTWZGDHSDOTCHL-AWEZNQCLSA-N 0 0 240.350 3.094 10 30 BGEERN CCCn1ccc(CNc2cccc(C#N)c2)c1 ZINC000091009267 135558631 /nfs/dbraw/zinc/55/86/31/135558631.db2.gz BMZDQOSGOUTSOU-UHFFFAOYSA-N 0 0 239.322 3.382 10 30 BGEERN COc1ccc(/C=C/CCCCC=O)cc1 ZINC000091252108 175046997 /nfs/dbraw/zinc/04/69/97/175046997.db2.gz CUTJRZFOYOKUKV-FNORWQNLSA-N 0 0 218.296 3.468 10 30 BGEERN Fc1c(C(F)(F)F)cncc1C(F)(F)F ZINC000091252218 180946364 /nfs/dbraw/zinc/94/63/64/180946364.db2.gz VPPIMIDFUBGSAL-UHFFFAOYSA-N 0 0 233.086 3.258 10 30 BGEERN Fc1cc(C(F)(F)F)c(C(F)(F)F)cn1 ZINC000091252220 191025469 /nfs/dbraw/zinc/02/54/69/191025469.db2.gz DKOZSZIKQCYCJD-UHFFFAOYSA-N 0 0 233.086 3.258 10 30 BGEERN Fc1cc(C(F)(F)F)nc(C(F)(F)F)c1 ZINC000091252221 180947543 /nfs/dbraw/zinc/94/75/43/180947543.db2.gz ZHYWJGFDWAVKHC-UHFFFAOYSA-N 0 0 233.086 3.258 10 30 BGEERN CC(C)(C)c1ccc(O)c(C(C)(C)C#N)c1 ZINC000091301859 188144654 /nfs/dbraw/zinc/14/46/54/188144654.db2.gz WLIHLHSPHAERGL-UHFFFAOYSA-N 0 0 217.312 3.491 10 30 BGEERN N#Cc1ccccc1-c1nnc(-c2ccccc2)[nH]1 ZINC000091301902 181144469 /nfs/dbraw/zinc/14/44/69/181144469.db2.gz YDARDMROXJLKCQ-UHFFFAOYSA-N 0 0 246.273 3.010 10 30 BGEERN C=CCc1cc(Cl)c2cccnc2c1O ZINC000091302119 386292608 /nfs/dbraw/zinc/29/26/08/386292608.db2.gz WEGVQIFRUNZLRR-UHFFFAOYSA-N 0 0 219.671 3.322 10 30 BGEERN N#C[C@H]1CCC[C@]12CC[N@H+](Cc1ccccc1)C2 ZINC000091304600 181069973 /nfs/dbraw/zinc/06/99/73/181069973.db2.gz AZJDDEMTCSSXFD-HZPDHXFCSA-N 0 0 240.350 3.202 10 30 BGEERN C=C[C@H](O)c1c(Cl)cc(Cl)nc1Cl ZINC000091355913 187360343 /nfs/dbraw/zinc/36/03/43/187360343.db2.gz OJUFGKVXNJEOEX-YFKPBYRVSA-N 0 0 238.501 3.261 10 30 BGEERN C=C[C@@H](O)c1c(Cl)cc(Cl)nc1Cl ZINC000091355915 188145707 /nfs/dbraw/zinc/14/57/07/188145707.db2.gz OJUFGKVXNJEOEX-RXMQYKEDSA-N 0 0 238.501 3.261 10 30 BGEERN N#Cc1ccccc1COc1cc(Cl)ccn1 ZINC000091361931 181147327 /nfs/dbraw/zinc/14/73/27/181147327.db2.gz VPCVSMYWGVUNLE-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN N#Cc1cccc(COc2cc(Cl)ccn2)c1 ZINC000091364354 398292166 /nfs/dbraw/zinc/29/21/66/398292166.db2.gz LSMGITPAAZWGJL-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN N#Cc1ccc(COc2cc(Cl)ccn2)cc1 ZINC000091365527 181110967 /nfs/dbraw/zinc/11/09/67/181110967.db2.gz MZEUFUAUALZLEE-UHFFFAOYSA-N 0 0 244.681 3.186 10 30 BGEERN CCCCCCC[C@@]1(C)O[C@H]1C(=O)OCC ZINC000091365759 538593989 /nfs/dbraw/zinc/59/39/89/538593989.db2.gz ZDFUZUSAXOFJST-WCQYABFASA-N 0 0 228.332 3.068 10 30 BGEERN CCCCCCC[C@]1(C)O[C@H]1C(=O)OCC ZINC000091365760 538594296 /nfs/dbraw/zinc/59/42/96/538594296.db2.gz ZDFUZUSAXOFJST-AAEUAGOBSA-N 0 0 228.332 3.068 10 30 BGEERN CCCCCCC[C@@]1(C)O[C@@H]1C(=O)OCC ZINC000091365761 538593900 /nfs/dbraw/zinc/59/39/00/538593900.db2.gz ZDFUZUSAXOFJST-DGCLKSJQSA-N 0 0 228.332 3.068 10 30 BGEERN CCCCCCC[C@]1(C)O[C@@H]1C(=O)OCC ZINC000091365762 538594540 /nfs/dbraw/zinc/59/45/40/538594540.db2.gz ZDFUZUSAXOFJST-YPMHNXCESA-N 0 0 228.332 3.068 10 30 BGEERN CC(=O)/C=C\c1ccc(Cc2ccccc2)o1 ZINC000091365872 384122943 /nfs/dbraw/zinc/12/29/43/384122943.db2.gz DHACLDRXELOTQA-FPLPWBNLSA-N 0 0 226.275 3.473 10 30 BGEERN N#Cc1ccc(-c2cccc(Cl)n2)cc1 ZINC000091365892 181094772 /nfs/dbraw/zinc/09/47/72/181094772.db2.gz ANUHTNNEFBWJDW-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN C[C@@]1(Cc2ccccc2)C=CC(=O)CC1 ZINC000091365992 176534750 /nfs/dbraw/zinc/53/47/50/176534750.db2.gz GWUBDLBLYGGXJB-CQSZACIVSA-N 0 0 200.281 3.155 10 30 BGEERN C[C@]1(Cc2ccccc2)C=CC(=O)CC1 ZINC000091365993 384123569 /nfs/dbraw/zinc/12/35/69/384123569.db2.gz GWUBDLBLYGGXJB-AWEZNQCLSA-N 0 0 200.281 3.155 10 30 BGEERN N#Cc1cncc(-c2cc(F)ccc2Cl)c1 ZINC000091366171 398292129 /nfs/dbraw/zinc/29/21/29/398292129.db2.gz GSMFAXQPOWBABM-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1cncc(-c2cccc(Cl)c2F)c1 ZINC000091366215 181164123 /nfs/dbraw/zinc/16/41/23/181164123.db2.gz VPBORXCDUZVRCE-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1cncc(-c2cc(F)cc(Cl)c2)c1 ZINC000091366218 398291981 /nfs/dbraw/zinc/29/19/81/398291981.db2.gz AUPNXSGOVIRDAY-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1cncc(-c2ccc(Cl)cc2F)c1 ZINC000091366233 398292003 /nfs/dbraw/zinc/29/20/03/398292003.db2.gz ZAHVJRQOCWQLTK-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1cncc(-c2ccc(Cl)c(F)c2)c1 ZINC000091366236 187286595 /nfs/dbraw/zinc/28/65/95/187286595.db2.gz FUTKVPFXGHKFQT-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1cncc(-c2cc(Cl)ccc2F)c1 ZINC000091366250 187286930 /nfs/dbraw/zinc/28/69/30/187286930.db2.gz OXANZZRRLVAWBX-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN O=C1C=Cc2[nH]c3c(cccc3Br)c21 ZINC000091366393 188318762 /nfs/dbraw/zinc/31/87/62/188318762.db2.gz SOJRNGPFVUITRP-UHFFFAOYSA-N 0 0 248.079 3.140 10 30 BGEERN COc1ccc2c(C#N)cn(C3CCC3)c2c1 ZINC000091691546 175204021 /nfs/dbraw/zinc/20/40/21/175204021.db2.gz PCUTZDDHUZUUHU-UHFFFAOYSA-N 0 0 226.279 3.247 10 30 BGEERN N#Cc1cn(C2CCC2)c2cnc(Cl)cc12 ZINC000091691574 181161459 /nfs/dbraw/zinc/16/14/59/181161459.db2.gz OMVBIKFOKCRZCL-UHFFFAOYSA-N 0 0 231.686 3.286 10 30 BGEERN N#Cc1cn(C2CCC2)c2nc(Cl)ccc12 ZINC000091691578 181161490 /nfs/dbraw/zinc/16/14/90/181161490.db2.gz VIZMSRSEFIERSC-UHFFFAOYSA-N 0 0 231.686 3.286 10 30 BGEERN N#Cc1ccc2[nH]cc(C3CCC(=O)CC3)c2c1 ZINC000091691888 181130842 /nfs/dbraw/zinc/13/08/42/181130842.db2.gz RFBIRJMDMJALSO-UHFFFAOYSA-N 0 0 238.290 3.266 10 30 BGEERN C=CCC(C)(C)NC(=O)OCc1ccccc1 ZINC000091692304 188223278 /nfs/dbraw/zinc/22/32/78/188223278.db2.gz BDGPDNODQBAFJK-UHFFFAOYSA-N 0 0 233.311 3.268 10 30 BGEERN COc1cccc(C2=CC(C)(C)CCC2=O)c1 ZINC000091692790 175249042 /nfs/dbraw/zinc/24/90/42/175249042.db2.gz AQMUELDMGTVEFU-UHFFFAOYSA-N 0 0 230.307 3.468 10 30 BGEERN CCOc1cccc(C#Cc2ccccc2)c1 ZINC000091692792 188222643 /nfs/dbraw/zinc/22/26/43/188222643.db2.gz BOJQQCDJFODAHU-UHFFFAOYSA-N 0 0 222.287 3.485 10 30 BGEERN O=CCCC(=O)c1cccc2ccccc21 ZINC000091692799 182850281 /nfs/dbraw/zinc/85/02/81/182850281.db2.gz SXLLEEJRILDJQY-UHFFFAOYSA-N 0 0 212.248 3.002 10 30 BGEERN N#CC1([C@]2(O)CCC[C@H](C(F)(F)F)C2)CCC1 ZINC000091887698 344285863 /nfs/dbraw/zinc/28/58/63/344285863.db2.gz TXUFEFICHSHBOO-ONGXEEELSA-N 0 0 247.260 3.164 10 30 BGEERN N#CC1([C@]2(O)CCC[C@@H](C(F)(F)F)C2)CCC1 ZINC000091887700 369022021 /nfs/dbraw/zinc/02/20/21/369022021.db2.gz TXUFEFICHSHBOO-KOLCDFICSA-N 0 0 247.260 3.164 10 30 BGEERN N#CC1([C@@]2(O)CCC[C@H](C(F)(F)F)C2)CCC1 ZINC000091887701 369021721 /nfs/dbraw/zinc/02/17/21/369021721.db2.gz TXUFEFICHSHBOO-GXSJLCMTSA-N 0 0 247.260 3.164 10 30 BGEERN N#CC1([C@@]2(O)CCC[C@@H](C(F)(F)F)C2)CCC1 ZINC000091887703 369022117 /nfs/dbraw/zinc/02/21/17/369022117.db2.gz TXUFEFICHSHBOO-MWLCHTKSSA-N 0 0 247.260 3.164 10 30 BGEERN CCC(CC)N(C)c1cccc(F)c1C#N ZINC000092344335 168369797 /nfs/dbraw/zinc/36/97/97/168369797.db2.gz FIEOCWYHKIYDIL-UHFFFAOYSA-N 0 0 220.291 3.322 10 30 BGEERN C[C@@H](CC1CC1)Nc1snc(Cl)c1C#N ZINC000092654136 345633195 /nfs/dbraw/zinc/63/31/95/345633195.db2.gz UULORAKWVLTJQQ-LURJTMIESA-N 0 0 241.747 3.269 10 30 BGEERN C[C@H](CC1CC1)Nc1snc(Cl)c1C#N ZINC000092654137 345633420 /nfs/dbraw/zinc/63/34/20/345633420.db2.gz UULORAKWVLTJQQ-ZCFIWIBFSA-N 0 0 241.747 3.269 10 30 BGEERN CCC(CC)N(C)c1snc(Cl)c1C#N ZINC000092663184 345634750 /nfs/dbraw/zinc/63/47/50/345634750.db2.gz ADBIZIFRTNYWAA-UHFFFAOYSA-N 0 0 243.763 3.293 10 30 BGEERN N#Cc1ccc(CN2CCC[C@H]2c2ccco2)o1 ZINC000093335136 371156349 /nfs/dbraw/zinc/15/63/49/371156349.db2.gz OVFBJEUZNZYSFT-ZDUSSCGKSA-N 0 0 242.278 3.081 10 30 BGEERN N#Cc1ccc(CN2CCC[C@@H]2c2ccco2)o1 ZINC000093335137 371156150 /nfs/dbraw/zinc/15/61/50/371156150.db2.gz OVFBJEUZNZYSFT-CYBMUJFWSA-N 0 0 242.278 3.081 10 30 BGEERN N#Cc1ccncc1N[C@H]1CCc2ccccc21 ZINC000094133137 345680400 /nfs/dbraw/zinc/68/04/00/345680400.db2.gz SCJSVAUZXKFAEB-AWEZNQCLSA-N 0 0 235.290 3.053 10 30 BGEERN N#Cc1ccncc1N[C@@H]1CCc2ccccc21 ZINC000094133138 345680448 /nfs/dbraw/zinc/68/04/48/345680448.db2.gz SCJSVAUZXKFAEB-CQSZACIVSA-N 0 0 235.290 3.053 10 30 BGEERN CC[C@H](Nc1ccc(C#N)c([N+](=O)[O-])c1)C(C)C 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3.357 10 30 BGEERN CC(C)CSc1ccc([N+](=O)[O-])cc1C#N ZINC000095082457 191054043 /nfs/dbraw/zinc/05/40/43/191054043.db2.gz OHAVZIKFLLQRCV-UHFFFAOYSA-N 0 0 236.296 3.215 10 30 BGEERN C[C@H](S)[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095089573 177025070 /nfs/dbraw/zinc/02/50/70/177025070.db2.gz CWVRCVGBWFGSND-UWVGGRQHSA-N 0 0 245.388 3.094 10 30 BGEERN C[C@@H](S)[C@@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095089574 176006789 /nfs/dbraw/zinc/00/67/89/176006789.db2.gz CWVRCVGBWFGSND-ZJUUUORDSA-N 0 0 245.388 3.094 10 30 BGEERN C[C@H](S)[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095089575 177026171 /nfs/dbraw/zinc/02/61/71/177026171.db2.gz CWVRCVGBWFGSND-VHSXEESVSA-N 0 0 245.388 3.094 10 30 BGEERN C[C@@H](S)[C@H]1CCCCN1C(=O)OC(C)(C)C ZINC000095089576 176007353 /nfs/dbraw/zinc/00/73/53/176007353.db2.gz CWVRCVGBWFGSND-NXEZZACHSA-N 0 0 245.388 3.094 10 30 BGEERN CC#Cc1ccc(-c2ccccc2N)cc1 ZINC000095092888 188187573 /nfs/dbraw/zinc/18/75/73/188187573.db2.gz QYAWOPORKRHETE-UHFFFAOYSA-N 0 0 207.276 3.307 10 30 BGEERN C=CCSc1n[nH]c(-c2cccc(C)c2)n1 ZINC000095116149 187361420 /nfs/dbraw/zinc/36/14/20/187361420.db2.gz NWZXTGDXXALZCY-UHFFFAOYSA-N 0 0 231.324 3.058 10 30 BGEERN CC(C)c1[nH]c(=S)c(C#N)c2c1CCCC2 ZINC000095117582 388759578 /nfs/dbraw/zinc/75/95/78/388759578.db2.gz YKZSABDGFXJKDA-UHFFFAOYSA-N 0 0 232.352 3.244 10 30 BGEERN N#CCCCc1c[nH]c2ccc(F)cc12 ZINC000095603188 188544081 /nfs/dbraw/zinc/54/40/81/188544081.db2.gz MTNSNFALUNPDHT-UHFFFAOYSA-N 0 0 202.232 3.153 10 30 BGEERN C=CC[C@H]1CN(C(=O)OC(C)(C)C)CC1(F)F ZINC000095616744 188223793 /nfs/dbraw/zinc/22/37/93/188223793.db2.gz CRMKLYRACLAIHU-VIFPVBQESA-N 0 0 247.285 3.065 10 30 BGEERN CC(C)=C1C[C@@H]2[C@H](CC[C@@]2(C)O)C(C)=CC1=O ZINC000095619480 574417077 /nfs/dbraw/zinc/41/70/77/574417077.db2.gz RHBOHEXDGUVIIY-UXIGCNINSA-N 0 0 234.339 3.019 10 30 endogenous,in-man BGEERN CC(C)=C1C[C@@H]2[C@H](CC[C@@]2(C)O)C(C)=CC1=O ZINC000095619486 574417086 /nfs/dbraw/zinc/41/70/86/574417086.db2.gz ITIGZFMSPAFZAE-UXIGCNINSA-N 0 0 234.339 3.019 10 30 endogenous,in-man BGEERN N#CCc1cc2cc(Br)ccc2o1 ZINC000095626849 181048071 /nfs/dbraw/zinc/04/80/71/181048071.db2.gz TYZKVUYPDAOJQI-UHFFFAOYSA-N 0 0 236.068 3.261 10 30 BGEERN N#C[C@H]1CCN1C(c1ccccc1)c1ccccc1 ZINC000095630617 181069443 /nfs/dbraw/zinc/06/94/43/181069443.db2.gz MZGUMHAXVLEGKS-MRXNPFEDSA-N 0 0 248.329 3.374 10 30 BGEERN N#C[C@@H]1CCN1C(c1ccccc1)c1ccccc1 ZINC000095630618 181060743 /nfs/dbraw/zinc/06/07/43/181060743.db2.gz MZGUMHAXVLEGKS-INIZCTEOSA-N 0 0 248.329 3.374 10 30 BGEERN CCCCC#Cc1ccc(OC)c(OC)c1 ZINC000095631936 346079610 /nfs/dbraw/zinc/07/96/10/346079610.db2.gz DRQZPAZORYKROU-UHFFFAOYSA-N 0 0 218.296 3.246 10 30 BGEERN COc1ccc(C#Cc2ccc(C)cc2)cc1 ZINC000095632608 346079620 /nfs/dbraw/zinc/07/96/20/346079620.db2.gz NVAUKOQBGATNSV-UHFFFAOYSA-N 0 0 222.287 3.403 10 30 BGEERN N#CC1(c2ccc(F)cc2Br)CC1 ZINC000095642952 181032047 /nfs/dbraw/zinc/03/20/47/181032047.db2.gz UHSWEUOZIZHHLA-UHFFFAOYSA-N 0 0 240.075 3.143 10 30 BGEERN Cc1cc(F)ccc1C1(C#N)CCC(=O)CC1 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CC(C)c1cccc(OC2CC2)c1C#N ZINC000095734848 167634412 /nfs/dbraw/zinc/63/44/12/167634412.db2.gz XSQLTZDMDKPXFL-UHFFFAOYSA-N 0 0 201.269 3.223 10 30 BGEERN CC(C)(C)c1ccc(OC2CC2)c(C#N)c1 ZINC000095734975 187287934 /nfs/dbraw/zinc/28/79/34/187287934.db2.gz DIRLBXFGMYIWDC-UHFFFAOYSA-N 0 0 215.296 3.397 10 30 BGEERN N#Cc1cc(C(F)(F)F)ccc1OC1CC1 ZINC000095734977 181085146 /nfs/dbraw/zinc/08/51/46/181085146.db2.gz BEKZVCPNVGKNOV-UHFFFAOYSA-N 0 0 227.185 3.118 10 30 BGEERN CC(C)(C)c1cc(C#N)cc(OC2CC2)c1 ZINC000095735034 187455984 /nfs/dbraw/zinc/45/59/84/187455984.db2.gz DYCSFCKOFXZMMK-UHFFFAOYSA-N 0 0 215.296 3.397 10 30 BGEERN N#Cc1cc(OC2CC2)cc(C(F)(F)F)c1 ZINC000095735035 181091913 /nfs/dbraw/zinc/09/19/13/181091913.db2.gz UAMJSLKQGPWIPP-UHFFFAOYSA-N 0 0 227.185 3.118 10 30 BGEERN CC(C)c1ccc(C#N)c(OC2CC2)c1 ZINC000095735992 187287653 /nfs/dbraw/zinc/28/76/53/187287653.db2.gz IQXAMEIKWVGEPJ-UHFFFAOYSA-N 0 0 201.269 3.223 10 30 BGEERN N#Cc1ccc(C(F)(F)F)c(OC2CC2)c1 ZINC000095735995 187455765 /nfs/dbraw/zinc/45/57/65/187455765.db2.gz ZHVIBJYTOPBZKL-UHFFFAOYSA-N 0 0 227.185 3.118 10 30 BGEERN CC(C)(C)c1ccc(C#N)c(OC2CC2)c1 ZINC000095736011 188319710 /nfs/dbraw/zinc/31/97/10/188319710.db2.gz HMAJNBMMXLOVHR-UHFFFAOYSA-N 0 0 215.296 3.397 10 30 BGEERN CC(C)c1cc(C#N)ccc1OC1CC1 ZINC000095736046 188146972 /nfs/dbraw/zinc/14/69/72/188146972.db2.gz HUMDMWZBXSXKAY-UHFFFAOYSA-N 0 0 201.269 3.223 10 30 BGEERN CC(C)(C)c1cc(C#N)ccc1OC1CC1 ZINC000095736063 188319647 /nfs/dbraw/zinc/31/96/47/188319647.db2.gz VWOWVMFCDNSAQV-UHFFFAOYSA-N 0 0 215.296 3.397 10 30 BGEERN N#Cc1ccc(OC2CC2)c(C(F)(F)F)c1 ZINC000095736065 187287893 /nfs/dbraw/zinc/28/78/93/187287893.db2.gz OAQANNICTVWYRI-UHFFFAOYSA-N 0 0 227.185 3.118 10 30 BGEERN CC(C)(C)c1cc(OC2CC2)ccc1C#N ZINC000095736123 188147140 /nfs/dbraw/zinc/14/71/40/188147140.db2.gz XVZLXMHJMGUCOJ-UHFFFAOYSA-N 0 0 215.296 3.397 10 30 BGEERN CC(C)c1cc(OC2CC2)ccc1C#N ZINC000095736124 167577686 /nfs/dbraw/zinc/57/76/86/167577686.db2.gz MCGXYUVBMTURSJ-UHFFFAOYSA-N 0 0 201.269 3.223 10 30 BGEERN N#Cc1ccc(OC2CC2)cc1C(F)(F)F ZINC000095736126 187287334 /nfs/dbraw/zinc/28/73/34/187287334.db2.gz FARGEQQICSQAHQ-UHFFFAOYSA-N 0 0 227.185 3.118 10 30 BGEERN N#Cc1cccc(C(F)(F)F)c1OC1CC1 ZINC000095736180 181136956 /nfs/dbraw/zinc/13/69/56/181136956.db2.gz YQLKZUVZSDXBBM-UHFFFAOYSA-N 0 0 227.185 3.118 10 30 BGEERN CC(C)(C)c1c(C#N)cccc1OC1CC1 ZINC000095736213 188146212 /nfs/dbraw/zinc/14/62/12/188146212.db2.gz DSAGLCHHUMXTKT-UHFFFAOYSA-N 0 0 215.296 3.397 10 30 BGEERN N#Cc1cccc(OC2CC2)c1C(F)(F)F ZINC000095736217 181142732 /nfs/dbraw/zinc/14/27/32/181142732.db2.gz BKDRQGATRVACJO-UHFFFAOYSA-N 0 0 227.185 3.118 10 30 BGEERN N#Cc1cnc(-c2ccc(C(F)(F)F)cc2)nc1 ZINC000095803081 181161146 /nfs/dbraw/zinc/16/11/46/181161146.db2.gz KLNZHULHSUTIHD-UHFFFAOYSA-N 0 0 249.195 3.034 10 30 BGEERN N#Cc1cc(F)c(Cl)c(Br)c1 ZINC000095830513 181087153 /nfs/dbraw/zinc/08/71/53/181087153.db2.gz ZTHRAKNXQNIZLZ-UHFFFAOYSA-N 0 0 234.455 3.113 10 30 BGEERN N#Cc1cc2c(cccc2Br)o1 ZINC000095830515 181093354 /nfs/dbraw/zinc/09/33/54/181093354.db2.gz FIWXJTMSTJUNHO-UHFFFAOYSA-N 0 0 222.041 3.067 10 30 BGEERN N#C[C@H](Cc1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000095830670 181063496 /nfs/dbraw/zinc/06/34/96/181063496.db2.gz OKTUPENKVAYNNP-NSHDSACASA-N 0 0 242.234 3.038 10 30 BGEERN N#C[C@@H](Cc1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000095830671 181055372 /nfs/dbraw/zinc/05/53/72/181055372.db2.gz OKTUPENKVAYNNP-LLVKDONJSA-N 0 0 242.234 3.038 10 30 BGEERN COc1cc2ncc(C#N)c(Cl)c2cc1C ZINC000095835470 175028321 /nfs/dbraw/zinc/02/83/21/175028321.db2.gz IRGQTUXDGYVGPA-UHFFFAOYSA-N 0 0 232.670 3.077 10 30 BGEERN N#Cc1ccc([C@@H](O)c2cc3ccccc3o2)cc1 ZINC000095842718 181129689 /nfs/dbraw/zinc/12/96/89/181129689.db2.gz MROLIVLEGPGQPG-MRXNPFEDSA-N 0 0 249.269 3.386 10 30 BGEERN N#Cc1ccc([C@H](O)c2cc3ccccc3o2)cc1 ZINC000095842719 181129794 /nfs/dbraw/zinc/12/97/94/181129794.db2.gz MROLIVLEGPGQPG-INIZCTEOSA-N 0 0 249.269 3.386 10 30 BGEERN CCO/C(C)=N/Oc1ccccc1C(F)(F)F ZINC000095883631 170179096 /nfs/dbraw/zinc/17/90/96/170179096.db2.gz UWJWTGMDCUCCBH-OVCLIPMQSA-N 0 0 247.216 3.454 10 30 BGEERN O/N=C1/CCc2ccc(-c3ccccc3)cc21 ZINC000095883766 384404912 /nfs/dbraw/zinc/40/49/12/384404912.db2.gz BKQSTNQPVSGLIM-NXVVXOECSA-N 0 0 223.275 3.478 10 30 BGEERN CCCCCCCn1nc(C)c(N)c1C ZINC000095897195 538611347 /nfs/dbraw/zinc/61/13/47/538611347.db2.gz RFBSINXQEQGTOR-UHFFFAOYSA-N 0 0 209.337 3.053 10 30 BGEERN CN(C)/C=C\C(=O)c1cccc2ccccc21 ZINC000095908744 172350550 /nfs/dbraw/zinc/35/05/50/172350550.db2.gz RDBAXCVLDBZWEM-KHPPLWFESA-N 0 0 225.291 3.098 10 30 BGEERN N#C[C@H](C=O)c1ccccc1-c1ccccc1 ZINC000095911153 181062896 /nfs/dbraw/zinc/06/28/96/181062896.db2.gz IEKZWSZUFOISNX-CYBMUJFWSA-N 0 0 221.259 3.160 10 30 BGEERN N#C[C@@H](C=O)c1ccccc1-c1ccccc1 ZINC000095911154 181054086 /nfs/dbraw/zinc/05/40/86/181054086.db2.gz IEKZWSZUFOISNX-ZDUSSCGKSA-N 0 0 221.259 3.160 10 30 BGEERN CC(=O)/C=C\C=C1\N(C)c2ccccc2C1(C)C ZINC000095913075 187974865 /nfs/dbraw/zinc/97/48/65/187974865.db2.gz HBKYTZJPJFSCEF-DUSHSTMDSA-N 0 0 241.334 3.443 10 30 BGEERN N#Cc1cc(Cl)cnc1SC(F)(F)F ZINC000095918437 181087194 /nfs/dbraw/zinc/08/71/94/181087194.db2.gz OFTFDFUSQVGDQW-UHFFFAOYSA-N 0 0 238.621 3.219 10 30 BGEERN COc1cccc(C#Cc2ccccc2OC)c1 ZINC000095919552 187362067 /nfs/dbraw/zinc/36/20/67/187362067.db2.gz PRRZIKADPZEYEO-UHFFFAOYSA-N 0 0 238.286 3.104 10 30 BGEERN COc1ccc(C2CCC3(CO3)CC2)cc1 ZINC000095930047 175085209 /nfs/dbraw/zinc/08/52/09/175085209.db2.gz AKXDNPNSHYJTSP-UHFFFAOYSA-N 0 0 218.296 3.122 10 30 BGEERN N#Cc1cc(C=O)ccc1-c1ccccc1 ZINC000095931708 181084922 /nfs/dbraw/zinc/08/49/22/181084922.db2.gz XXMJERNCMZXQNV-UHFFFAOYSA-N 0 0 207.232 3.038 10 30 BGEERN C=CC1(NC(=O)OC(C)(C)C)CCCC1 ZINC000095932428 188223549 /nfs/dbraw/zinc/22/35/49/188223549.db2.gz LYQIITHUXWTIKS-UHFFFAOYSA-N 0 0 211.305 3.010 10 30 BGEERN N#C[C@](Cl)(c1ccccc1)c1ccc(N)cc1 ZINC000095932645 181070751 /nfs/dbraw/zinc/07/07/51/181070751.db2.gz KROZWMHSKFOMLK-AWEZNQCLSA-N 0 0 242.709 3.275 10 30 BGEERN N#C[C@@](Cl)(c1ccccc1)c1ccc(N)cc1 ZINC000095932646 181061772 /nfs/dbraw/zinc/06/17/72/181061772.db2.gz KROZWMHSKFOMLK-CQSZACIVSA-N 0 0 242.709 3.275 10 30 BGEERN N#CCc1cccc(-c2ccnc3[nH]ccc32)c1 ZINC000095933595 181048811 /nfs/dbraw/zinc/04/88/11/181048811.db2.gz ADSCNOMKFNDGCD-UHFFFAOYSA-N 0 0 233.274 3.296 10 30 BGEERN O=C(/C=C\c1ccco1)c1cc(F)ccc1[O-] ZINC000095934615 384413472 /nfs/dbraw/zinc/41/34/72/384413472.db2.gz MHKPYZMVWULMGR-XQRVVYSFSA-N 0 0 232.210 3.020 10 30 BGEERN N#Cc1ncccc1-c1ccccc1Cl ZINC000095935287 181170663 /nfs/dbraw/zinc/17/06/63/181170663.db2.gz JNURYRBXZCJKHA-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN N#Cc1c[nH]cc1-c1cccc(Br)c1 ZINC000095935416 388791991 /nfs/dbraw/zinc/79/19/91/388791991.db2.gz NXTCKTIIDXEFAF-UHFFFAOYSA-N 0 0 247.095 3.316 10 30 BGEERN CC(=O)/C=C\C(C)(C)c1ccccc1C ZINC000095935732 188321554 /nfs/dbraw/zinc/32/15/54/188321554.db2.gz HALRDYVLFCVSDY-KTKRTIGZSA-N 0 0 202.297 3.418 10 30 BGEERN O=C[C@]1(Cl)C=CC(Oc2ccccc2)=CC1 ZINC000095936341 384414112 /nfs/dbraw/zinc/41/41/12/384414112.db2.gz AFFDFBXWUMQNEV-ZDUSSCGKSA-N 0 0 234.682 3.086 10 30 BGEERN O=C[C@@]1(Cl)C=CC(Oc2ccccc2)=CC1 ZINC000095936342 384415475 /nfs/dbraw/zinc/41/54/75/384415475.db2.gz AFFDFBXWUMQNEV-CYBMUJFWSA-N 0 0 234.682 3.086 10 30 BGEERN O=[N+]([O-])c1ccc(NN=Cc2cccs2)cc1 ZINC000095936583 384415100 /nfs/dbraw/zinc/41/51/00/384415100.db2.gz LICFAVLGOUPWAT-WQLSENKSSA-N 0 0 247.279 3.102 10 30 BGEERN COc1ccc(-c2ccc(CCC=O)cc2)cc1 ZINC000095936683 175033106 /nfs/dbraw/zinc/03/31/06/175033106.db2.gz VFXACUMVBVADTQ-UHFFFAOYSA-N 0 0 240.302 3.494 10 30 BGEERN CC(C)(C#N)c1c[nH]c2ccc(F)cc21 ZINC000095936816 384415171 /nfs/dbraw/zinc/41/51/71/384415171.db2.gz VDRHNESUBDLGFY-UHFFFAOYSA-N 0 0 202.232 3.108 10 30 BGEERN [N-]=[N+]=Nc1c2cc[nH]c2ncc1Br ZINC000095936931 187975449 /nfs/dbraw/zinc/97/54/49/187975449.db2.gz JFEFBUZFGHMDFM-UHFFFAOYSA-N 0 0 238.048 3.267 10 30 BGEERN N#Cc1c[nH]c2ncc(-c3cccs3)cc12 ZINC000095937211 188147451 /nfs/dbraw/zinc/14/74/51/188147451.db2.gz WWLBJEIALPABFF-UHFFFAOYSA-N 0 0 225.276 3.163 10 30 BGEERN N#Cc1c[nH]c2ncc(-c3ccsc3)cc12 ZINC000095937213 388789420 /nfs/dbraw/zinc/78/94/20/388789420.db2.gz AZIPCLJWEQYYMT-UHFFFAOYSA-N 0 0 225.276 3.163 10 30 BGEERN CCOC1=C(Cc2ccccc2)C(=O)C1(C)C ZINC000095937509 170320010 /nfs/dbraw/zinc/32/00/10/170320010.db2.gz DXNXMXWKECSCBF-UHFFFAOYSA-N 0 0 230.307 3.129 10 30 BGEERN C=CCOc1cc(C(=O)OC)cc2ccccc21 ZINC000095937525 386557126 /nfs/dbraw/zinc/55/71/26/386557126.db2.gz PXJGYVGQLZMJCM-UHFFFAOYSA-N 0 0 242.274 3.191 10 30 BGEERN O=CCCc1cc(F)c(C(F)(F)F)cc1F ZINC000095938085 384417094 /nfs/dbraw/zinc/41/70/94/384417094.db2.gz IFHMNZWVCWWYBR-UHFFFAOYSA-N 0 0 238.155 3.115 10 30 BGEERN Cc1ccc(C(F)(F)F)cc1CCC=O ZINC000095938095 384417073 /nfs/dbraw/zinc/41/70/73/384417073.db2.gz WDBGVZFQAVNIDZ-UHFFFAOYSA-N 0 0 216.202 3.145 10 30 BGEERN O=CCCc1cc(F)c(C(F)(F)F)c(F)c1 ZINC000095938099 182850740 /nfs/dbraw/zinc/85/07/40/182850740.db2.gz MXRNRIFNBXTVFS-UHFFFAOYSA-N 0 0 238.155 3.115 10 30 BGEERN O=CCCc1ccc(C(F)(F)F)c(Cl)c1 ZINC000095938101 384416388 /nfs/dbraw/zinc/41/63/88/384416388.db2.gz YUBIEDKPCPMEFR-UHFFFAOYSA-N 0 0 236.620 3.490 10 30 BGEERN O=CCCc1ccc(COc2ccccc2)cc1 ZINC000095938107 182850646 /nfs/dbraw/zinc/85/06/46/182850646.db2.gz YTEABGZXLVXRIF-UHFFFAOYSA-N 0 0 240.302 3.397 10 30 BGEERN O=CCCc1cc(Br)ccc1Cl ZINC000095938112 384417145 /nfs/dbraw/zinc/41/71/45/384417145.db2.gz DYJRVPINTQPTJN-UHFFFAOYSA-N 0 0 247.519 3.234 10 30 BGEERN CCC(CC)c1nc2cc(C#N)ccc2[nH]1 ZINC000095938583 388790974 /nfs/dbraw/zinc/79/09/74/388790974.db2.gz WPSBTIUGEFGOEU-UHFFFAOYSA-N 0 0 213.284 3.338 10 30 BGEERN Cc1ccc(-c2nc3cc(C#N)ccc3[nH]2)o1 ZINC000095938743 178337564 /nfs/dbraw/zinc/33/75/64/178337564.db2.gz IPEJVURWYFVSHK-UHFFFAOYSA-N 0 0 223.235 3.003 10 30 BGEERN Cc1ccc(-c2nc3cc(C#N)ccc3[nH]2)s1 ZINC000095938745 178337483 /nfs/dbraw/zinc/33/74/83/178337483.db2.gz MOTJLHLFFHCOTF-UHFFFAOYSA-N 0 0 239.303 3.472 10 30 BGEERN Cc1ccsc1-c1nc2cc(C#N)ccc2[nH]1 ZINC000095938747 385729110 /nfs/dbraw/zinc/72/91/10/385729110.db2.gz VPZOLHCCTDADEO-UHFFFAOYSA-N 0 0 239.303 3.472 10 30 BGEERN N#CC12CCC(CC1)CCN2Cc1ccccc1 ZINC000095939031 181031653 /nfs/dbraw/zinc/03/16/53/181031653.db2.gz HHHBPGCXYFIPFA-UHFFFAOYSA-N 0 0 240.350 3.345 10 30 BGEERN CCO/C(C)=N\Oc1ccccc1C(F)(F)F ZINC000096024342 170178730 /nfs/dbraw/zinc/17/87/30/170178730.db2.gz UWJWTGMDCUCCBH-NVNXTCNLSA-N 0 0 247.216 3.454 10 30 BGEERN CCCC/C=C/C=C/C(=O)C(F)(F)F ZINC000096028732 188148015 /nfs/dbraw/zinc/14/80/15/188148015.db2.gz GUDBZBCKUCPZIT-BSWSSELBSA-N 0 0 206.207 3.420 10 30 BGEERN Cc1ccn2cc(-c3cccc(C#N)c3)nc2c1 ZINC000096032490 179413528 /nfs/dbraw/zinc/41/35/28/179413528.db2.gz SBTZTGSGPIWUKU-UHFFFAOYSA-N 0 0 233.274 3.181 10 30 BGEERN Cc1cccn2cc(-c3cccc(C#N)c3)nc12 ZINC000096032491 179355551 /nfs/dbraw/zinc/35/55/51/179355551.db2.gz XMTHDOAFHQQCCV-UHFFFAOYSA-N 0 0 233.274 3.181 10 30 BGEERN C=C1CCN(C(=O)OCc2ccccc2)[C@H](C)C1 ZINC000096032755 386580693 /nfs/dbraw/zinc/58/06/93/386580693.db2.gz RKUAOVRPZNRSGU-CYBMUJFWSA-N 0 0 245.322 3.364 10 30 BGEERN C=C1CCN(C(=O)OCc2ccccc2)[C@@H](C)C1 ZINC000096032756 386581353 /nfs/dbraw/zinc/58/13/53/386581353.db2.gz RKUAOVRPZNRSGU-ZDUSSCGKSA-N 0 0 245.322 3.364 10 30 BGEERN C=C1CCCN(C(=O)OCc2ccccc2)CC1 ZINC000096032757 188223494 /nfs/dbraw/zinc/22/34/94/188223494.db2.gz OUPFBCVCLBIIQL-UHFFFAOYSA-N 0 0 245.322 3.365 10 30 BGEERN C=C(C)c1cccc(Br)c1N ZINC000096034523 386580631 /nfs/dbraw/zinc/58/06/31/386580631.db2.gz ADLVFEXJXVTDFR-UHFFFAOYSA-N 0 0 212.090 3.064 10 30 BGEERN Oc1ccccc1/N=C\C=N/c1ccccc1O ZINC000096061916 183299744 /nfs/dbraw/zinc/29/97/44/183299744.db2.gz FZKAPSZEPRQQGK-VULZFCBJSA-N 0 0 240.262 3.203 10 30 BGEERN N#Cc1cc(N)c(/C=C\c2ccccc2)cc1C#N ZINC000096137295 644799138 /nfs/dbraw/zinc/79/91/38/644799138.db2.gz URZFYIVYNHFMEK-SREVYHEPSA-N 0 0 245.285 3.183 10 30 BGEERN C=CCNc1nc(CC)nc2sc(C)c(C)c21 ZINC000096204744 644802172 /nfs/dbraw/zinc/80/21/72/644802172.db2.gz OJSOIDDMHLSJNY-UHFFFAOYSA-N 0 0 247.367 3.468 10 30 BGEERN C=CCNc1nc2ccccc2c(NC(C)C)n1 ZINC000096205569 644802214 /nfs/dbraw/zinc/80/22/14/644802214.db2.gz UZIMPMDGRNJZKC-UHFFFAOYSA-N 0 0 242.326 3.048 10 30 BGEERN C=CCNc1nc2ccccc2c(NCCC)n1 ZINC000096205712 711776740 /nfs/dbraw/zinc/77/67/40/711776740.db2.gz KJWYTEIFABXWKC-UHFFFAOYSA-N 0 0 242.326 3.050 10 30 BGEERN CCCCO/C=C/C(=O)c1cccc(F)c1 ZINC000096308286 388814277 /nfs/dbraw/zinc/81/42/77/388814277.db2.gz QDVRVABDVCOPLB-VQHVLOKHSA-N 0 0 222.259 3.339 10 30 BGEERN CCCCO/C=C/C(=O)c1ccc(C#N)cc1 ZINC000096308291 388814856 /nfs/dbraw/zinc/81/48/56/388814856.db2.gz JFWPLBIFKJSIIX-CSKARUKUSA-N 0 0 229.279 3.071 10 30 BGEERN CCCCO/C=C/C(=O)c1ccc(OC)cc1 ZINC000096308318 384858238 /nfs/dbraw/zinc/85/82/38/384858238.db2.gz KDURAIDYZRHFKH-PKNBQFBNSA-N 0 0 234.295 3.208 10 30 BGEERN C=CCCc1ccc(C(=O)OCC)s1 ZINC000096330638 166305010 /nfs/dbraw/zinc/30/50/10/166305010.db2.gz MNNOPXRFIKPGGY-UHFFFAOYSA-N 0 0 210.298 3.043 10 30 BGEERN CCCCC[C@@H](C)C(C)(C)[C@@](C)(O)C=C=O ZINC000096347129 386602122 /nfs/dbraw/zinc/60/21/22/386602122.db2.gz UHAZERFSONZXLJ-OCCSQVGLSA-N 0 0 226.360 3.313 10 30 BGEERN CCCCC[C@H](C)C(C)(C)[C@@](C)(O)C=C=O ZINC000096347130 386606244 /nfs/dbraw/zinc/60/62/44/386606244.db2.gz UHAZERFSONZXLJ-JSGCOSHPSA-N 0 0 226.360 3.313 10 30 BGEERN N#Cc1cccnc1/C=C\c1ccccc1 ZINC000096703997 644832380 /nfs/dbraw/zinc/83/23/80/644832380.db2.gz HYTQLOCQZSSYNJ-HJWRWDBZSA-N 0 0 206.248 3.124 10 30 BGEERN CC(=O)/C=C\c1c(C)oc2ccccc21 ZINC000096834898 383950426 /nfs/dbraw/zinc/95/04/26/383950426.db2.gz FOTISSKHJRTQCF-FPLPWBNLSA-N 0 0 200.237 3.343 10 30 BGEERN N#Cc1cccc(/C=C\c2ccccc2)n1 ZINC000096845532 181134802 /nfs/dbraw/zinc/13/48/02/181134802.db2.gz MXYRHLHQIBBEKY-KTKRTIGZSA-N 0 0 206.248 3.124 10 30 BGEERN CC(C)CCCCNc1cccc(C#N)n1 ZINC000096867191 383969279 /nfs/dbraw/zinc/96/92/79/383969279.db2.gz WNIWAQHEYHTSPX-UHFFFAOYSA-N 0 0 217.316 3.191 10 30 BGEERN Cc1nnc(NCCCCC(C)C)c(C#N)c1C ZINC000096867209 383969927 /nfs/dbraw/zinc/96/99/27/383969927.db2.gz WIFWSBCBOZJKPT-UHFFFAOYSA-N 0 0 246.358 3.203 10 30 BGEERN c1ccc(N=NC2CCCc3ccccc32)nc1 ZINC000096901704 183413372 /nfs/dbraw/zinc/41/33/72/183413372.db2.gz FWOOAGGSUSFCIL-SAPNQHFASA-N 0 0 237.306 3.234 10 30 BGEERN C=C[C@@](C)(O)C1(Sc2ccccc2)CC1 ZINC000097758089 187535684 /nfs/dbraw/zinc/53/56/84/187535684.db2.gz FASAVYNYZVYCOO-GFCCVEGCSA-N 0 0 220.337 3.248 10 30 BGEERN C=C[C@](C)(O)C1(Sc2ccccc2)CC1 ZINC000097758090 188406337 /nfs/dbraw/zinc/40/63/37/188406337.db2.gz FASAVYNYZVYCOO-LBPRGKRZSA-N 0 0 220.337 3.248 10 30 BGEERN CC(C)(C)c1nsc(Br)c1C#N ZINC000097758464 187457253 /nfs/dbraw/zinc/45/72/53/187457253.db2.gz AVGXIIQOOXNWJM-UHFFFAOYSA-N 0 0 245.145 3.075 10 30 BGEERN C=CCCc1ccc(/C=N/N=C/C)cc1 ZINC000097758794 166305202 /nfs/dbraw/zinc/30/52/02/166305202.db2.gz QBUZYOBKIBPYKH-JRPMWVTBSA-N 0 0 200.285 3.230 10 30 BGEERN F/C(=C(/F)C(F)(F)F)[C@@H](F)C(F)F ZINC000097949823 383984821 /nfs/dbraw/zinc/98/48/21/383984821.db2.gz PXHPMSUXBSIIAN-TXTHVXSISA-N 0 0 214.055 3.303 10 30 BGEERN F/C(=C(/F)C(F)(F)F)[C@H](F)C(F)F ZINC000097949825 383984807 /nfs/dbraw/zinc/98/48/07/383984807.db2.gz PXHPMSUXBSIIAN-ADPODHCWSA-N 0 0 214.055 3.303 10 30 BGEERN CCCCCCCCCC(=O)OC[C@@H]1CO1 ZINC000097978711 256662550 /nfs/dbraw/zinc/66/25/50/256662550.db2.gz FZBIESPTFIVNEJ-LBPRGKRZSA-N 0 0 228.332 3.069 10 30 BGEERN CCCCCCCCCC(=O)OC[C@H]1CO1 ZINC000097978712 398251243 /nfs/dbraw/zinc/25/12/43/398251243.db2.gz FZBIESPTFIVNEJ-GFCCVEGCSA-N 0 0 228.332 3.069 10 30 BGEERN O=C(/C=C/c1ccc(F)cc1)c1ccc[nH]1 ZINC000098084199 181836625 /nfs/dbraw/zinc/83/66/25/181836625.db2.gz YBTZCTTUPQQPHR-VMPITWQZSA-N 0 0 215.227 3.050 10 30 BGEERN CC(=O)/C=C\c1ccccc1C(F)(F)F ZINC000098088130 188018747 /nfs/dbraw/zinc/01/87/47/188018747.db2.gz DNMFDFHJWALWGN-SREVYHEPSA-N 0 0 214.186 3.308 10 30 BGEERN Nc1ccc(C(=O)/C=C\c2ccccc2F)cc1 ZINC000098089071 181699927 /nfs/dbraw/zinc/69/99/27/181699927.db2.gz UFVWBNWWSIZUEH-YFHOEESVSA-N 0 0 241.265 3.304 10 30 BGEERN Cc1ccccc1/C=C\C(=O)c1ccc(N)cc1 ZINC000098089076 179244670 /nfs/dbraw/zinc/24/46/70/179244670.db2.gz DZXTWWKDDAWCNR-FLIBITNWSA-N 0 0 237.302 3.473 10 30 BGEERN Cc1cccc(/C=C\C(=O)c2ccc(N)cc2)c1 ZINC000098089077 188148505 /nfs/dbraw/zinc/14/85/05/188148505.db2.gz NCWVAIXVAYKEKY-YHYXMXQVSA-N 0 0 237.302 3.473 10 30 BGEERN CCOc1ccc(CCCCC#N)cc1F ZINC000098124651 170541834 /nfs/dbraw/zinc/54/18/34/170541834.db2.gz RNZQWTYSYBCJGW-UHFFFAOYSA-N 0 0 221.275 3.461 10 30 BGEERN COc1cc(CCCCC#N)c(OC)cc1C ZINC000098125844 174977414 /nfs/dbraw/zinc/97/74/14/174977414.db2.gz NRAYWQHNTJCWOG-UHFFFAOYSA-N 0 0 233.311 3.249 10 30 BGEERN CCC(CC)C(=O)N(CCC#N)C1CCCC1 ZINC000098126182 168333132 /nfs/dbraw/zinc/33/31/32/168333132.db2.gz QNRHPNJHOUUNHG-UHFFFAOYSA-N 0 0 236.359 3.107 10 30 BGEERN Cc1cc(C#N)c(C(F)(F)F)cc1F ZINC000098177678 384500060 /nfs/dbraw/zinc/50/00/60/384500060.db2.gz SSNFMGRFTLMWOF-UHFFFAOYSA-N 0 0 203.138 3.025 10 30 BGEERN C#Cc1ccccc1COc1ccc(OC)cc1 ZINC000098177854 386681315 /nfs/dbraw/zinc/68/13/15/386681315.db2.gz XSGRXMSGTKKVKQ-UHFFFAOYSA-N 0 0 238.286 3.256 10 30 BGEERN C#Cc1ccccc1-c1ccccc1C=O ZINC000098178253 187290488 /nfs/dbraw/zinc/29/04/88/187290488.db2.gz QIXORMWWCPPJNW-UHFFFAOYSA-N 0 0 206.244 3.147 10 30 BGEERN COc1cc2c(cc1C#N)oc1ccccc12 ZINC000098178823 175020510 /nfs/dbraw/zinc/02/05/10/175020510.db2.gz KDDVGGGTRIZMNM-UHFFFAOYSA-N 0 0 223.231 3.466 10 30 BGEERN CCc1c(C#N)c(Cl)nc2ccccc21 ZINC000098179345 384499967 /nfs/dbraw/zinc/49/99/67/384499967.db2.gz ATPCYFPDBTVACV-UHFFFAOYSA-N 0 0 216.671 3.322 10 30 BGEERN N#Cc1cccc(Cc2ccccc2[N+](=O)[O-])c1 ZINC000098179563 187629610 /nfs/dbraw/zinc/62/96/10/187629610.db2.gz RYVGRAUGVXXACB-UHFFFAOYSA-N 0 0 238.246 3.057 10 30 BGEERN COc1cc(-c2cccc(Cl)c2)cnc1C#N ZINC000098179691 384505137 /nfs/dbraw/zinc/50/51/37/384505137.db2.gz LQXLPTXROAPSNP-UHFFFAOYSA-N 0 0 244.681 3.282 10 30 BGEERN C(#Cc1cnnc2ccccc12)c1ccccc1 ZINC000098180001 166226194 /nfs/dbraw/zinc/22/61/94/166226194.db2.gz KKMUVYCJIGMQEX-UHFFFAOYSA-N 0 0 230.270 3.030 10 30 BGEERN C(#Cc1cc2ccccc2nn1)c1ccccc1 ZINC000098180002 166225688 /nfs/dbraw/zinc/22/56/88/166225688.db2.gz MTMFKKRDQKFTFB-UHFFFAOYSA-N 0 0 230.270 3.030 10 30 BGEERN C#Cc1cccc(-c2cccc(C#C)c2)c1 ZINC000098181096 187363379 /nfs/dbraw/zinc/36/33/79/187363379.db2.gz QBZOHZXEKPNLSP-UHFFFAOYSA-N 0 0 202.256 3.316 10 30 BGEERN C#Cc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000098181097 166220170 /nfs/dbraw/zinc/22/01/70/166220170.db2.gz QACRLEXYHZAZKW-UHFFFAOYSA-N 0 0 203.244 3.207 10 30 BGEERN C#Cc1cccc(-c2cccc(C#N)c2)c1 ZINC000098181100 188584746 /nfs/dbraw/zinc/58/47/46/188584746.db2.gz NITWOWXJOSXCRQ-UHFFFAOYSA-N 0 0 203.244 3.207 10 30 BGEERN C#Cc1ccc(-c2ccccc2)c(C#N)c1 ZINC000098181101 166220191 /nfs/dbraw/zinc/22/01/91/166220191.db2.gz QKLBJBRUBWBLAV-UHFFFAOYSA-N 0 0 203.244 3.207 10 30 BGEERN C#Cc1ccccc1-c1ccc(OC)cc1 ZINC000098181109 188051017 /nfs/dbraw/zinc/05/10/17/188051017.db2.gz HTNNWUTXJJHPCB-UHFFFAOYSA-N 0 0 208.260 3.344 10 30 BGEERN N#Cc1cc(C2CC2)c(Cl)nc1Cl ZINC000098181138 181084897 /nfs/dbraw/zinc/08/48/97/181084897.db2.gz PJWQFHOJOFFUFB-UHFFFAOYSA-N 0 0 213.067 3.137 10 30 BGEERN N#Cc1cccnc1-c1ccccc1Cl ZINC000098181139 181150728 /nfs/dbraw/zinc/15/07/28/181150728.db2.gz SUJOLWHLOQGRDP-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN CCCc1cc(C#N)c(Cl)nc1Cl ZINC000098181148 188322250 /nfs/dbraw/zinc/32/22/50/188322250.db2.gz AMMQPBAIRNGWQW-UHFFFAOYSA-N 0 0 215.083 3.213 10 30 BGEERN N#Cc1c(Cl)nc(Cl)cc1C(F)F ZINC000098181150 181072354 /nfs/dbraw/zinc/07/23/54/181072354.db2.gz OMDNWHGGEZMSFS-UHFFFAOYSA-N 0 0 223.009 3.198 10 30 BGEERN N#Cc1ccc(Cl)nc1-c1cccc(F)c1 ZINC000098181156 181111686 /nfs/dbraw/zinc/11/16/86/181111686.db2.gz LCNJTWANNRXMTL-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1cccnc1-c1c(F)cccc1Cl ZINC000098181157 181150753 /nfs/dbraw/zinc/15/07/53/181150753.db2.gz XQCGYGMDYXBQIH-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1cc(C(F)(F)F)c(Cl)nc1Cl ZINC000098181158 181085031 /nfs/dbraw/zinc/08/50/31/181085031.db2.gz IDLINDQOJPOKQO-UHFFFAOYSA-N 0 0 240.999 3.279 10 30 BGEERN O/N=C1\CCCc2[nH]c3ccc(Cl)cc3c21 ZINC000098209742 181828998 /nfs/dbraw/zinc/82/89/98/181828998.db2.gz SSVFKGAOHIFRII-RVDMUPIBSA-N 0 0 234.686 3.336 10 30 BGEERN C=CCOCCCC(F)(F)C(F)(F)F ZINC000098210626 386683996 /nfs/dbraw/zinc/68/39/96/386683996.db2.gz RDTJSARLVUUQJF-UHFFFAOYSA-N 0 0 218.165 3.167 10 30 BGEERN C=C(C)C(=O)OCCCC(F)(F)C(F)(F)F ZINC000098210633 188224529 /nfs/dbraw/zinc/22/45/29/188224529.db2.gz SXMBTMDQTKUTKF-UHFFFAOYSA-N 0 0 246.175 3.084 10 30 BGEERN COc1ccc(/C=N\c2ccc(C#N)cc2)cc1 ZINC000100008223 175050064 /nfs/dbraw/zinc/05/00/64/175050064.db2.gz SZTAFPBCQLNZQR-BOPFTXTBSA-N 0 0 236.274 3.317 10 30 BGEERN CCCCCCCC(=O)c1cccnc1N ZINC000100025629 519968066 /nfs/dbraw/zinc/96/80/66/519968066.db2.gz SSYFBLWEIVSGSD-UHFFFAOYSA-N 0 0 220.316 3.207 10 30 BGEERN Oc1ccc(/C=N\c2ccc(F)cc2)cc1 ZINC000100031396 183267129 /nfs/dbraw/zinc/26/71/29/183267129.db2.gz VNNJGDYPPLXJFF-DHDCSXOGSA-N 0 0 215.227 3.282 10 30 BGEERN N#Cc1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000100034160 187290672 /nfs/dbraw/zinc/29/06/72/187290672.db2.gz DRTPXERKQCJQAJ-LICLKQGHSA-N 0 0 224.238 3.448 10 30 BGEERN N#Cc1ccc(/C=N/c2ccc(C#N)cc2)cc1 ZINC000100034179 384610204 /nfs/dbraw/zinc/61/02/04/384610204.db2.gz TWSUPJIQTGUEGN-WOJGMQOQSA-N 0 0 231.258 3.181 10 30 BGEERN N#Cc1ccc(/N=C/c2cccs2)cc1 ZINC000100039096 181097277 /nfs/dbraw/zinc/09/72/77/181097277.db2.gz RSSJOVDIHURUGP-NTEUORMPSA-N 0 0 212.277 3.370 10 30 BGEERN N#Cc1ccccc1/N=C/c1cccs1 ZINC000100039103 181144207 /nfs/dbraw/zinc/14/42/07/181144207.db2.gz ANYRZUZDSGHYOY-NTEUORMPSA-N 0 0 212.277 3.370 10 30 BGEERN N#Cc1cccc(/N=C/c2cccs2)c1 ZINC000100039113 181134736 /nfs/dbraw/zinc/13/47/36/181134736.db2.gz NYKAUKYULGKQBB-NTEUORMPSA-N 0 0 212.277 3.370 10 30 BGEERN O=[N+]([O-])c1ccccc1/N=C/c1ccc(F)cc1 ZINC000100042049 384612701 /nfs/dbraw/zinc/61/27/01/384612701.db2.gz KIGFOCJTMHBULS-OQLLNIDSSA-N 0 0 244.225 3.485 10 30 BGEERN Oc1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000100042053 183266938 /nfs/dbraw/zinc/26/69/38/183266938.db2.gz JWDYVGPRTDSNJS-OQLLNIDSSA-N 0 0 215.227 3.282 10 30 BGEERN N#Cc1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000100042086 322972821 /nfs/dbraw/zinc/97/28/21/322972821.db2.gz HEULZTAKOVCOBQ-LICLKQGHSA-N 0 0 224.238 3.448 10 30 BGEERN N#Cc1cccc(/N=C/c2ccc(F)cc2)c1 ZINC000100042116 181134115 /nfs/dbraw/zinc/13/41/15/181134115.db2.gz WAHKFESQPIUUAE-LICLKQGHSA-N 0 0 224.238 3.448 10 30 BGEERN OCc1cccc(/N=C/c2ccc(F)cc2)c1 ZINC000100042202 183167665 /nfs/dbraw/zinc/16/76/65/183167665.db2.gz NXELAPKCRIHACM-CXUHLZMHSA-N 0 0 229.254 3.069 10 30 BGEERN COc1ccc(/N=C/c2cccc(OC)c2)cc1 ZINC000100042217 175049633 /nfs/dbraw/zinc/04/96/33/175049633.db2.gz BLSMRCUXMAGGET-LFIBNONCSA-N 0 0 241.290 3.454 10 30 BGEERN COc1cccc(/C=N/c2ccc(O)cc2)c1 ZINC000100042231 175241512 /nfs/dbraw/zinc/24/15/12/175241512.db2.gz FCPDXPPHYJNAEN-XNTDXEJSSA-N 0 0 227.263 3.151 10 30 BGEERN COc1cccc(/C=N/c2ccccc2)c1 ZINC000100042233 175241336 /nfs/dbraw/zinc/24/13/36/175241336.db2.gz VJHZSENXMPQTOD-RVDMUPIBSA-N 0 0 211.264 3.446 10 30 BGEERN COc1cccc(/C=N/c2ccc(C#N)cc2)c1 ZINC000100042256 175241759 /nfs/dbraw/zinc/24/17/59/175241759.db2.gz KKIDNZMKTACHPP-GZTJUZNOSA-N 0 0 236.274 3.317 10 30 BGEERN COc1cccc(/C=N/c2cccc(C#N)c2)c1 ZINC000100042279 175241465 /nfs/dbraw/zinc/24/14/65/175241465.db2.gz HOJPNICWAKTHFQ-GZTJUZNOSA-N 0 0 236.274 3.317 10 30 BGEERN C/C(CCc1ccc(OC(C)C)cc1)=N\O ZINC000100087929 187458656 /nfs/dbraw/zinc/45/86/56/187458656.db2.gz YEYCDZHGPZTRLS-SDNWHVSQSA-N 0 0 221.300 3.257 10 30 BGEERN C/C(Cc1cc(Cl)cc(Cl)c1)=N\O ZINC000100090849 188503150 /nfs/dbraw/zinc/50/31/50/188503150.db2.gz XBOACRDDLZNKLY-WUXMJOGZSA-N 0 0 218.083 3.386 10 30 BGEERN CCCCCCCCN1C=CN(C)[C@@H]1C ZINC000100097422 168652695 /nfs/dbraw/zinc/65/26/95/168652695.db2.gz UTIVYPYHYFXWEK-ZDUSSCGKSA-N 0 0 210.365 3.412 10 30 BGEERN CC/C(=N/O)C12CC3CC(CC(C3)C1)C2 ZINC000100097774 387353066 /nfs/dbraw/zinc/35/30/66/387353066.db2.gz LLFZJPRDIIBXIQ-OWBHPGMISA-N 0 0 207.317 3.443 10 30 BGEERN O=[N+]([O-])c1ccc(/N=C\c2cccs2)cc1 ZINC000100210809 384623259 /nfs/dbraw/zinc/62/32/59/384623259.db2.gz ZDNQNPWNUJXJNB-WQLSENKSSA-N 0 0 232.264 3.407 10 30 BGEERN O=[N+]([O-])c1cccc(/N=C\c2cccs2)c1 ZINC000100210872 384623544 /nfs/dbraw/zinc/62/35/44/384623544.db2.gz VDUDJYIQWMDARI-WQLSENKSSA-N 0 0 232.264 3.407 10 30 BGEERN CCCCCOc1ccc(/C=N\O)cc1 ZINC000100217798 384623777 /nfs/dbraw/zinc/62/37/77/384623777.db2.gz IKJRLDJQEIFGAF-RAXLEYEMSA-N 0 0 207.273 3.064 10 30 BGEERN COC(=O)c1ccc(/N=C\c2cccs2)cc1 ZINC000100223389 173867586 /nfs/dbraw/zinc/86/75/86/173867586.db2.gz GJOVIKHZUABMQE-ZROIWOOFSA-N 0 0 245.303 3.285 10 30 BGEERN N#Cc1ccccc1/N=C\c1ccc(F)cc1 ZINC000100229126 181144141 /nfs/dbraw/zinc/14/41/41/181144141.db2.gz URIXJMQQDKKJKX-YVLHZVERSA-N 0 0 224.238 3.448 10 30 BGEERN COc1ccc2cc(/C(C)=N\O)ccc2c1 ZINC000100237401 175224140 /nfs/dbraw/zinc/22/41/40/175224140.db2.gz FKUMAWUBPURONA-ZROIWOOFSA-N 0 0 215.252 3.047 10 30 BGEERN CN(C)/C=C\C(=O)c1ccc2ccccc2c1 ZINC000100255657 172351359 /nfs/dbraw/zinc/35/13/59/172351359.db2.gz IUVYDBZSZDZCMG-KTKRTIGZSA-N 0 0 225.291 3.098 10 30 BGEERN CCOc1ccccc1/N=C\c1ccc[nH]1 ZINC000100256276 170589115 /nfs/dbraw/zinc/58/91/15/170589115.db2.gz LTHZRRLRERQAGW-GDNBJRDFSA-N 0 0 214.268 3.164 10 30 BGEERN C=CCSC1=NC(C)(C)C=C(C)N1CC ZINC000100263073 386174082 /nfs/dbraw/zinc/17/40/82/386174082.db2.gz POLCNNDZNBBISR-UHFFFAOYSA-N 0 0 224.373 3.280 10 30 BGEERN Cc1nn(C)cc1/C=N/c1ccc(C)c(C)c1 ZINC000100268477 178360113 /nfs/dbraw/zinc/36/01/13/178360113.db2.gz FOTASJXBERVDEY-OVCLIPMQSA-N 0 0 227.311 3.096 10 30 BGEERN CC1CCC(=NCc2ccccc2)C1=O ZINC000100268966 168088157 /nfs/dbraw/zinc/08/81/57/168088157.db2.gz GPCGUFJONVDHMB-OWBHPGMISA-N 0 0 201.269 3.253 10 30 BGEERN CC(=O)/C=C1\[C@H](C)CCN1c1ccccc1 ZINC000100271742 188333679 /nfs/dbraw/zinc/33/36/79/188333679.db2.gz KDLAXSANGJCRHI-ZTMOJVSCSA-N 0 0 215.296 3.006 10 30 BGEERN CC(=O)/C=C1\[C@@H](C)CCN1c1ccccc1 ZINC000100271744 187300971 /nfs/dbraw/zinc/30/09/71/187300971.db2.gz KDLAXSANGJCRHI-IWQAVIMZSA-N 0 0 215.296 3.006 10 30 BGEERN O/N=C\c1sccc1Oc1ccccc1 ZINC000100309808 384633694 /nfs/dbraw/zinc/63/36/94/384633694.db2.gz ILHMQLOQEDQAAU-WQLSENKSSA-N 0 0 219.265 3.349 10 30 BGEERN Cc1ccc(NC=CC(=O)C(F)(F)F)c(C)c1 ZINC000100311439 384634278 /nfs/dbraw/zinc/63/42/78/384634278.db2.gz DYYPRWHLAFTXSZ-WAYWQWQTSA-N 0 0 243.228 3.360 10 30 BGEERN CC(=O)c1cccc(N=Cc2ccncc2)c1 ZINC000100348816 166471343 /nfs/dbraw/zinc/47/13/43/166471343.db2.gz UZEOLCGRQMNBCA-MHWRWJLKSA-N 0 0 224.263 3.035 10 30 BGEERN Cc1ccc(/C=N/c2ccccc2O)cc1 ZINC000100368428 191063028 /nfs/dbraw/zinc/06/30/28/191063028.db2.gz XZRRPUOQQMEJEF-XNTDXEJSSA-N 0 0 211.264 3.451 10 30 BGEERN COc1cccc(/C=N/c2ccccc2C#N)c1 ZINC000100370495 175241425 /nfs/dbraw/zinc/24/14/25/175241425.db2.gz NWDWDKVFSVRGCJ-GZTJUZNOSA-N 0 0 236.274 3.317 10 30 BGEERN COc1cccc(/C=N/c2cc(C)ccc2O)c1 ZINC000100370536 175241296 /nfs/dbraw/zinc/24/12/96/175241296.db2.gz GMQQAKWWHQHLEB-MHWRWJLKSA-N 0 0 241.290 3.460 10 30 BGEERN CC(C)([C@@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@@H]2O[C@@H]2C1 ZINC000100473433 188149528 /nfs/dbraw/zinc/14/95/28/188149528.db2.gz HVMHLMJYHBAOPL-UYYXNEDZSA-N 0 0 236.355 3.148 10 30 BGEERN CC(C)([C@@H]1CC[C@@H]2O[C@@H]2C1)[C@H]1CC[C@@H]2O[C@@H]2C1 ZINC000100473438 188149453 /nfs/dbraw/zinc/14/94/53/188149453.db2.gz HVMHLMJYHBAOPL-XNBXPENISA-N 0 0 236.355 3.148 10 30 BGEERN COc1cccc(/C=N\c2ccc(C)cc2)c1O ZINC000100486523 175241717 /nfs/dbraw/zinc/24/17/17/175241717.db2.gz OYEREWRJWMPHMA-YBEGLDIGSA-N 0 0 241.290 3.460 10 30 BGEERN COc1ccc(/N=C\c2ccc(O)cc2)cc1 ZINC000100489458 175050138 /nfs/dbraw/zinc/05/01/38/175050138.db2.gz JFVWOEIMTLSAAO-GDNBJRDFSA-N 0 0 227.263 3.151 10 30 BGEERN O/N=C1/CCCc2[nH]c3ccc(Cl)cc3c21 ZINC000100553626 384646700 /nfs/dbraw/zinc/64/67/00/384646700.db2.gz SSVFKGAOHIFRII-PTNGSMBKSA-N 0 0 234.686 3.336 10 30 BGEERN CC(C)=C1C[C@H]2[C@@H](CC[C@]2(C)O)C(C)=CC1=O ZINC000100734137 168091626 /nfs/dbraw/zinc/09/16/26/168091626.db2.gz RHBOHEXDGUVIIY-WHOFXGATSA-N 0 0 234.339 3.019 10 30 BGEERN C=C(C)[C@@H]1CC[C@]2(C)CC[C@@H](O)[C@]2(C(C)=O)C1 ZINC000100780386 571832869 /nfs/dbraw/zinc/83/28/69/571832869.db2.gz YALFFHSIVPCNLF-KBUPBQIOSA-N 0 0 236.355 3.099 10 30 endogenous,in-man BGEERN C=CCN1c2cc(Cl)ccc2N=C(C)CC1=O ZINC000100898163 166350782 /nfs/dbraw/zinc/35/07/82/166350782.db2.gz BQLISNFEMDGZLQ-UHFFFAOYSA-N 0 0 248.713 3.355 10 30 BGEERN C=CCN1c2cc(C)ccc2N=C(C)CC1=O ZINC000100898269 166351301 /nfs/dbraw/zinc/35/13/01/166351301.db2.gz YCNJNKSSUCVBII-UHFFFAOYSA-N 0 0 228.295 3.010 10 30 BGEERN C[C@@H]1C=C[C@H](C)C2=C1C(=O)c1ccccc1C2=O ZINC000101032706 344418543 /nfs/dbraw/zinc/41/85/43/344418543.db2.gz LZWRPWOPCYSJQT-AOOOYVTPSA-N 0 0 238.286 3.204 10 30 BGEERN CC(=O)C(=NNc1cccc([N+](=O)[O-])c1)C(C)=O ZINC000101139340 188322885 /nfs/dbraw/zinc/32/28/85/188322885.db2.gz XCISIJJGPREOGK-FREZGGHOSA-N 0 0 249.226 3.057 10 30 BGEERN C/C=C/C(=O)c1cccc(Br)c1 ZINC000101342079 191064108 /nfs/dbraw/zinc/06/41/08/191064108.db2.gz NHMLNHIQDXWXAK-DUXPYHPUSA-N 0 0 225.085 3.208 10 30 BGEERN C[C@@H]1CCCC(=CNc2ccc(O)cc2)C1=O ZINC000101358347 176062391 /nfs/dbraw/zinc/06/23/91/176062391.db2.gz ABSHKNJGBBLVGD-OYVNLZQHSA-N 0 0 231.295 3.077 10 30 BGEERN C[C@H]1CCCC(=CNc2ccc(O)cc2)C1=O ZINC000101358348 177069515 /nfs/dbraw/zinc/06/95/15/177069515.db2.gz ABSHKNJGBBLVGD-SPQRFVMMSA-N 0 0 231.295 3.077 10 30 BGEERN C=C(C)/C=C\c1c(OC)ccc2ccc(=O)oc21 ZINC000101379579 518587908 /nfs/dbraw/zinc/58/79/08/518587908.db2.gz PJCYDTKNZVGNGP-DAXSKMNVSA-N 0 0 242.274 3.391 10 30 BGEERN CCCCCCCCn1nc(N)cc1C ZINC000101439787 539013874 /nfs/dbraw/zinc/01/38/74/539013874.db2.gz PHISJWIIHYOOER-UHFFFAOYSA-N 0 0 209.337 3.134 10 30 BGEERN Cl/C(=N\C1CC1)c1ccc(Cl)cc1 ZINC000101751558 526923223 /nfs/dbraw/zinc/92/32/23/526923223.db2.gz OJSRZEWMXHWXCW-RAXLEYEMSA-N 0 0 214.095 3.488 10 30 BGEERN Oc1ccc2n[nH]cc2c1C=Nc1ccccc1 ZINC000101797615 183278323 /nfs/dbraw/zinc/27/83/23/183278323.db2.gz VRHPXHHZKLTWJU-NVNXTCNLSA-N 0 0 237.262 3.019 10 30 BGEERN O/N=C1\CCc2ccc(-c3ccccc3)cc21 ZINC000102177738 527589992 /nfs/dbraw/zinc/58/99/92/527589992.db2.gz BKQSTNQPVSGLIM-FOCLMDBBSA-N 0 0 223.275 3.478 10 30 BGEERN C=CCCC(=O)NC1CCC(CC)CC1 ZINC000102226371 534611052 /nfs/dbraw/zinc/61/10/52/534611052.db2.gz AMBJLHIUXZIYHN-UHFFFAOYSA-N 0 0 209.333 3.038 10 30 BGEERN C=CCCC(=O)N[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000102327444 355357375 /nfs/dbraw/zinc/35/73/75/355357375.db2.gz DOTRBUKYLWIYJZ-VHSXEESVSA-N 0 0 249.276 3.190 10 30 BGEERN C=CCCC(=O)N[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000102327449 534625867 /nfs/dbraw/zinc/62/58/67/534625867.db2.gz DOTRBUKYLWIYJZ-UWVGGRQHSA-N 0 0 249.276 3.190 10 30 BGEERN C=CCCC(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000102327451 355357354 /nfs/dbraw/zinc/35/73/54/355357354.db2.gz DOTRBUKYLWIYJZ-NXEZZACHSA-N 0 0 249.276 3.190 10 30 BGEERN C=CCCC(=O)N[C@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000102327453 136742465 /nfs/dbraw/zinc/74/24/65/136742465.db2.gz DOTRBUKYLWIYJZ-ZJUUUORDSA-N 0 0 249.276 3.190 10 30 BGEERN CCCCCCCc1[nH]nc(N)c1CC ZINC000102741904 587859323 /nfs/dbraw/zinc/85/93/23/587859323.db2.gz DQBMMSCQFFUBRP-UHFFFAOYSA-N 0 0 209.337 3.067 10 30 BGEERN CCCCCCC[C@@](C)(NCC)C(=O)OCC ZINC000102942397 168657868 /nfs/dbraw/zinc/65/78/68/168657868.db2.gz KHRABZLSGWLUNO-CQSZACIVSA-N 0 0 243.391 3.278 10 30 BGEERN COc1ccccc1/N=C/c1ccco1 ZINC000103198315 175315825 /nfs/dbraw/zinc/31/58/25/175315825.db2.gz RPIRXNPHWDDOCV-UKTHLTGXSA-N 0 0 201.225 3.039 10 30 BGEERN Oc1ccccc1/N=C/c1cccc(F)c1 ZINC000103228355 183300785 /nfs/dbraw/zinc/30/07/85/183300785.db2.gz DTKVTDFIUFYZDW-OQLLNIDSSA-N 0 0 215.227 3.282 10 30 BGEERN C=CCc1cccc(OCCCC)c1O ZINC000103282834 188336003 /nfs/dbraw/zinc/33/60/03/188336003.db2.gz PSJXPRRNRIHQLL-UHFFFAOYSA-N 0 0 206.285 3.300 10 30 BGEERN C=CCc1cc(OCCCC)ccc1O ZINC000103286511 188335338 /nfs/dbraw/zinc/33/53/38/188335338.db2.gz VZJCLFXRLKRLCH-UHFFFAOYSA-N 0 0 206.285 3.300 10 30 BGEERN CCCCCCC[C@](C)([NH2+]CC1CC1)C(=O)[O-] ZINC000103309834 520068111 /nfs/dbraw/zinc/06/81/11/520068111.db2.gz UNLRCOHTTPJUAR-AWEZNQCLSA-N 0 0 241.375 3.190 10 30 BGEERN CCCCCCC[C@@](C)([NH2+]CC1CC1)C(=O)[O-] ZINC000103309836 520066108 /nfs/dbraw/zinc/06/61/08/520066108.db2.gz UNLRCOHTTPJUAR-CQSZACIVSA-N 0 0 241.375 3.190 10 30 BGEERN CCCCCCC[C@@H](C#N)NCC(F)(F)F ZINC000103312051 520065997 /nfs/dbraw/zinc/06/59/97/520065997.db2.gz WECBTUVWBVFOIM-JTQLQIEISA-N 0 0 236.281 3.391 10 30 BGEERN CCCCCCC[C@H](C#N)NCC(F)(F)F ZINC000103312052 168657573 /nfs/dbraw/zinc/65/75/73/168657573.db2.gz WECBTUVWBVFOIM-SNVBAGLBSA-N 0 0 236.281 3.391 10 30 BGEERN CCCCCCCCOCCCC/C(N)=N\O ZINC000103349689 168654669 /nfs/dbraw/zinc/65/46/69/168654669.db2.gz NTVMMSQQXXMHIE-UHFFFAOYSA-N 0 0 244.379 3.280 10 30 BGEERN CC/C(=N\O)c1ccc(OCCCCC#N)cc1 ZINC000103351013 167820442 /nfs/dbraw/zinc/82/04/42/167820442.db2.gz UEKFFJJHASNYAE-JQIJEIRASA-N 0 0 246.310 3.348 10 30 BGEERN CCCCCCCC(=O)N(CCC#N)C1CC1 ZINC000103418790 168647315 /nfs/dbraw/zinc/64/73/15/168647315.db2.gz OKSMXDGZZQVHQX-UHFFFAOYSA-N 0 0 236.359 3.252 10 30 BGEERN C=CCn1c(N)c(CCCC)[nH+]c1C(C)(C)C ZINC000103501731 188052441 /nfs/dbraw/zinc/05/24/41/188052441.db2.gz NKFUMXDBTYSKGD-UHFFFAOYSA-N 0 0 235.375 3.291 10 30 BGEERN FC1=CC(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000103531957 180920064 /nfs/dbraw/zinc/92/00/64/180920064.db2.gz MLVFVGWXXSLCMI-UHFFFAOYSA-N 0 0 244.056 3.395 10 30 BGEERN CC(F)(F)OCC(F)(F)[C@H](F)C(F)(F)F ZINC000103537955 386577808 /nfs/dbraw/zinc/57/78/08/386577808.db2.gz XBOFUAWDQDNULY-VKHMYHEASA-N 0 0 246.097 3.151 10 30 BGEERN CC(F)(F)OCC(F)(F)[C@@H](F)C(F)(F)F ZINC000103537960 386577839 /nfs/dbraw/zinc/57/78/39/386577839.db2.gz XBOFUAWDQDNULY-GSVOUGTGSA-N 0 0 246.097 3.151 10 30 BGEERN CC(F)(F)OC(C(F)(F)F)C(F)(F)F ZINC000103538022 384778809 /nfs/dbraw/zinc/77/88/09/384778809.db2.gz DVKDGVKATZEPTL-UHFFFAOYSA-N 0 0 232.070 3.109 10 30 BGEERN CCCCCCC[C@](C)(O)[C@@H](CC)C(=O)OC ZINC000103574755 168658573 /nfs/dbraw/zinc/65/85/73/168658573.db2.gz DWLKVJZCKALFTM-JSGCOSHPSA-N 0 0 244.375 3.297 10 30 BGEERN CCCCCCC[C@@](C)(O)[C@@H](CC)C(=O)OC ZINC000103574762 168657674 /nfs/dbraw/zinc/65/76/74/168657674.db2.gz DWLKVJZCKALFTM-GXTWGEPZSA-N 0 0 244.375 3.297 10 30 BGEERN CCCCCCCCC/C(C)=N/NC(N)=S ZINC000103615990 384782271 /nfs/dbraw/zinc/78/22/71/384782271.db2.gz CTHYIBNFIXBWLA-SDNWHVSQSA-N 0 0 243.420 3.336 10 30 BGEERN O=C1c2ccccc2N/C1=C/c1ccccc1 ZINC000103729826 182711884 /nfs/dbraw/zinc/71/18/84/182711884.db2.gz AKFPHXCDBVJHSP-GXDHUFHOSA-N 0 0 221.259 3.336 10 30 BGEERN CCCCCCCCCCC[NH2+]CC(=O)[O-] ZINC000103832930 187460525 /nfs/dbraw/zinc/46/05/25/187460525.db2.gz QZVLLXPELCRVPR-UHFFFAOYSA-N 0 0 229.364 3.191 10 30 BGEERN C=CC(=O)N[C@H](C)CCCCCCCC ZINC000103839630 187474078 /nfs/dbraw/zinc/47/40/78/187474078.db2.gz ZHGWIENOBKPCMX-GFCCVEGCSA-N 0 0 211.349 3.428 10 30 BGEERN C=CC(=O)N[C@@H](C)CCCCCCCC ZINC000103839633 188336335 /nfs/dbraw/zinc/33/63/35/188336335.db2.gz ZHGWIENOBKPCMX-LBPRGKRZSA-N 0 0 211.349 3.428 10 30 BGEERN CCCCCC/C=C(\C(C)=O)C(=O)OCC ZINC000103845154 168644331 /nfs/dbraw/zinc/64/43/31/168644331.db2.gz KZQPCBQSLCLWQU-ZRDIBKRKSA-N 0 0 226.316 3.035 10 30 BGEERN Cc1ccc(COc2cccc(/C=N/O)c2)cc1 ZINC000103853079 188504559 /nfs/dbraw/zinc/50/45/59/188504559.db2.gz LSERSVRJNPYXCW-MHWRWJLKSA-N 0 0 241.290 3.382 10 30 BGEERN O/N=C/c1cccc(OCc2ccccc2F)c1 ZINC000103869059 398322544 /nfs/dbraw/zinc/32/25/44/398322544.db2.gz YMWMRHQSRDWSMG-CXUHLZMHSA-N 0 0 245.253 3.213 10 30 BGEERN CCCCCCCCC[C@@]1(C(=O)[O-])CC[NH2+]C1 ZINC000103876280 168651886 /nfs/dbraw/zinc/65/18/86/168651886.db2.gz VPRMWLFVHDGODV-CQSZACIVSA-N 0 0 241.375 3.191 10 30 BGEERN CCCCCCC[N@@H+]1CCC[C@@](C)(C(=O)[O-])C1 ZINC000104147203 187978685 /nfs/dbraw/zinc/97/86/85/187978685.db2.gz ZEQFAGQMXAKQIB-CQSZACIVSA-N 0 0 241.375 3.144 10 30 BGEERN CCCCCCC[N@@H+]1CCC[C@](C)(C(=O)[O-])C1 ZINC000104147205 187292275 /nfs/dbraw/zinc/29/22/75/187292275.db2.gz ZEQFAGQMXAKQIB-AWEZNQCLSA-N 0 0 241.375 3.144 10 30 BGEERN C[C@@H](C#N)Oc1ccc([N+](=O)[O-])c2ccccc12 ZINC000104186946 175598417 /nfs/dbraw/zinc/59/84/17/175598417.db2.gz PCNNCUSTMKSIBB-VIFPVBQESA-N 0 0 242.234 3.039 10 30 BGEERN N#CC[C@@H](Sc1ccncn1)c1ccccc1 ZINC000104188630 181044934 /nfs/dbraw/zinc/04/49/34/181044934.db2.gz KXFWAIRYFGLAHF-GFCCVEGCSA-N 0 0 241.319 3.224 10 30 BGEERN N#CC[C@H](Sc1ccncn1)c1ccccc1 ZINC000104188633 181045970 /nfs/dbraw/zinc/04/59/70/181045970.db2.gz KXFWAIRYFGLAHF-LBPRGKRZSA-N 0 0 241.319 3.224 10 30 BGEERN CCO/C=C/C(=O)c1cccc(C(F)(F)F)c1 ZINC000104196314 170179710 /nfs/dbraw/zinc/17/97/10/170179710.db2.gz BHFLBDBAWUGBMF-VOTSOKGWSA-N 0 0 244.212 3.438 10 30 BGEERN CCO/C=C1/C[C@H](c2ccccc2)CCC1=O ZINC000104197545 170179657 /nfs/dbraw/zinc/17/96/57/170179657.db2.gz PSJLTFVSLPZWGB-KECPUOCWSA-N 0 0 230.307 3.444 10 30 BGEERN CCO/C=C1/C[C@@H](c2ccccc2)CCC1=O ZINC000104197548 170179685 /nfs/dbraw/zinc/17/96/85/170179685.db2.gz PSJLTFVSLPZWGB-UROBUVALSA-N 0 0 230.307 3.444 10 30 BGEERN CC(C)C[C@@H](C#N)C(=O)c1ccc2c(c1)COC2 ZINC000104209144 188151219 /nfs/dbraw/zinc/15/12/19/188151219.db2.gz YAPMXNCVFQEHER-ZDUSSCGKSA-N 0 0 243.306 3.085 10 30 BGEERN CC(C)C[C@H](C#N)C(=O)c1ccc2c(c1)COC2 ZINC000104209147 187292184 /nfs/dbraw/zinc/29/21/84/187292184.db2.gz YAPMXNCVFQEHER-CYBMUJFWSA-N 0 0 243.306 3.085 10 30 BGEERN N#C[C@@H](NC1CCCC1)c1cccc(F)c1F ZINC000104230612 187291958 /nfs/dbraw/zinc/29/19/58/187291958.db2.gz QJHRPIOCEASNEW-GFCCVEGCSA-N 0 0 236.265 3.062 10 30 BGEERN N#C[C@H](NC1CCCC1)c1cccc(F)c1F ZINC000104230615 181066038 /nfs/dbraw/zinc/06/60/38/181066038.db2.gz QJHRPIOCEASNEW-LBPRGKRZSA-N 0 0 236.265 3.062 10 30 BGEERN Cc1cccc(Oc2ccc(F)cc2C#N)c1N ZINC000104232072 188505264 /nfs/dbraw/zinc/50/52/64/188505264.db2.gz VAVYAGFGSJDXPZ-UHFFFAOYSA-N 0 0 242.253 3.380 10 30 BGEERN N#Cc1cc(F)ccc1Oc1ccc(F)cc1N ZINC000104233664 181088658 /nfs/dbraw/zinc/08/86/58/181088658.db2.gz DZBURFPHUCAKHP-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN CC(C)N(CC1CC1)c1ccc(F)cc1C#N ZINC000104235378 188324361 /nfs/dbraw/zinc/32/43/61/188324361.db2.gz JPTSLWDMBDATMY-UHFFFAOYSA-N 0 0 232.302 3.322 10 30 BGEERN N#Cc1cc(F)ccc1OCCc1cccs1 ZINC000104235406 181088225 /nfs/dbraw/zinc/08/82/25/181088225.db2.gz NBMPMZPREOXLMT-UHFFFAOYSA-N 0 0 247.294 3.380 10 30 BGEERN C[C@@H]1CCCN(c2ccc(F)cc2C#N)[C@@H]1C ZINC000104241297 132435620 /nfs/dbraw/zinc/43/56/20/132435620.db2.gz MSEMTSTXYSHQDT-GHMZBOCLSA-N 0 0 232.302 3.322 10 30 BGEERN C[C@@H]1[C@@H](C)CCCN1c1ccc(F)cc1C#N ZINC000104241300 132435832 /nfs/dbraw/zinc/43/58/32/132435832.db2.gz MSEMTSTXYSHQDT-WDEREUQCSA-N 0 0 232.302 3.322 10 30 BGEERN Cc1ccc(C#N)c(NC[C@@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000104243947 178364561 /nfs/dbraw/zinc/36/45/61/178364561.db2.gz LUYSQIKCIFOIDH-SCRDCRAPSA-N 0 0 241.338 3.110 10 30 BGEERN Cc1ccc(C#N)c(NC[C@H]2C[C@H]3CC[C@@H]2C3)n1 ZINC000104243953 178364668 /nfs/dbraw/zinc/36/46/68/178364668.db2.gz LUYSQIKCIFOIDH-OUCADQQQSA-N 0 0 241.338 3.110 10 30 BGEERN CCCCN(c1ccc(F)cc1C#N)C1CC1 ZINC000104252025 168823442 /nfs/dbraw/zinc/82/34/42/168823442.db2.gz CSRLHTPAUFNFSG-UHFFFAOYSA-N 0 0 232.302 3.466 10 30 BGEERN COc1ccccc1Oc1ccc(F)cc1C#N ZINC000104253377 175342867 /nfs/dbraw/zinc/34/28/67/175342867.db2.gz KHFASVXWCDMTFG-UHFFFAOYSA-N 0 0 243.237 3.498 10 30 BGEERN CCc1nn(Cc2ccccc2)c(Cl)c1C#N ZINC000104255944 172045398 /nfs/dbraw/zinc/04/53/98/172045398.db2.gz ZMUSEMIZXRBWSV-UHFFFAOYSA-N 0 0 245.713 3.019 10 30 BGEERN CCc1nn(-c2cccc(F)c2)c(Cl)c1C#N ZINC000104265131 172037851 /nfs/dbraw/zinc/03/78/51/172037851.db2.gz SKPHXXHAZSCCNZ-UHFFFAOYSA-N 0 0 249.676 3.099 10 30 BGEERN N#Cc1c(Cl)n(-c2ccccc2)nc1C1CC1 ZINC000104277811 181072836 /nfs/dbraw/zinc/07/28/36/181072836.db2.gz YHMADEOJYKTUSA-UHFFFAOYSA-N 0 0 243.697 3.275 10 30 BGEERN Cc1cc2ccccc2n1Cc1cccnc1C#N ZINC000104286033 178299391 /nfs/dbraw/zinc/29/93/91/178299391.db2.gz VJJLDEMFMZMMSQ-UHFFFAOYSA-N 0 0 247.301 3.265 10 30 BGEERN Cc1nn(C)c(SC2CCCCC2)c1C#N ZINC000104304692 180362027 /nfs/dbraw/zinc/36/20/27/180362027.db2.gz 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BGEERN CC[C@H](C)Oc1cc(C)ccc1/C(C)=N/O ZINC000104346717 171356500 /nfs/dbraw/zinc/35/65/00/171356500.db2.gz CCWZROPTWAMPCV-AYDSOBSRSA-N 0 0 221.300 3.371 10 30 BGEERN Cc1c(F)cc(C#N)cc1NCc1nccs1 ZINC000104346946 177605290 /nfs/dbraw/zinc/60/52/90/177605290.db2.gz CHYSUBAOBWRPEM-UHFFFAOYSA-N 0 0 247.298 3.074 10 30 BGEERN C#CCC[C@@](C)(O)c1ccc2c(c1)CCCC2 ZINC000104346977 166151854 /nfs/dbraw/zinc/15/18/54/166151854.db2.gz MYEQDTDJDXKRQW-MRXNPFEDSA-N 0 0 228.335 3.186 10 30 BGEERN C#CCC[C@](C)(O)c1ccc2c(c1)CCCC2 ZINC000104346981 166152851 /nfs/dbraw/zinc/15/28/51/166152851.db2.gz MYEQDTDJDXKRQW-INIZCTEOSA-N 0 0 228.335 3.186 10 30 BGEERN N#Cc1ccc(Cl)cc1Sc1cnccn1 ZINC000104348002 181111729 /nfs/dbraw/zinc/11/17/29/181111729.db2.gz JDBXRZIQLBRWMQ-UHFFFAOYSA-N 0 0 247.710 3.153 10 30 BGEERN C#CCCOc1ccc(C(F)(F)F)cc1 ZINC000104358334 166149942 /nfs/dbraw/zinc/14/99/42/166149942.db2.gz GCTIUNGMFQQCKB-UHFFFAOYSA-N 0 0 214.186 3.108 10 30 BGEERN C#CCCOc1ccccc1C(C)(C)C ZINC000104359924 166150067 /nfs/dbraw/zinc/15/00/67/166150067.db2.gz FPMBHSVEGTVWRJ-UHFFFAOYSA-N 0 0 202.297 3.386 10 30 BGEERN CCCOCCOc1ccc(C#N)cc1Cl ZINC000104359978 169310313 /nfs/dbraw/zinc/31/03/13/169310313.db2.gz GYNZSTBNOHAKMK-UHFFFAOYSA-N 0 0 239.702 3.017 10 30 BGEERN CC[C@@H]1CC[C@H](C#N)[C@H](Sc2cnccn2)C1 ZINC000104360053 171046278 /nfs/dbraw/zinc/04/62/78/171046278.db2.gz OZOHRLNZVODXGK-IJLUTSLNSA-N 0 0 247.367 3.287 10 30 BGEERN CC[C@@H]1CC[C@@H](C#N)[C@H](Sc2cnccn2)C1 ZINC000104360059 171027104 /nfs/dbraw/zinc/02/71/04/171027104.db2.gz OZOHRLNZVODXGK-GRYCIOLGSA-N 0 0 247.367 3.287 10 30 BGEERN CCCOCCOc1ccc(Cl)cc1C#N ZINC000104361302 169310249 /nfs/dbraw/zinc/31/02/49/169310249.db2.gz PLQVYPPUYRMFGJ-UHFFFAOYSA-N 0 0 239.702 3.017 10 30 BGEERN N#Cc1ccc(Sc2ccncn2)c(Cl)c1 ZINC000104362594 181130199 /nfs/dbraw/zinc/13/01/99/181130199.db2.gz ZEDXGYZWZWETTB-UHFFFAOYSA-N 0 0 247.710 3.153 10 30 BGEERN N#Cc1ccc(Cl)cc1Sc1ccncn1 ZINC000104362599 181111650 /nfs/dbraw/zinc/11/16/50/181111650.db2.gz 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10 30 BGEERN C[C@H]1C[C@@H]1CN(C)c1ccc(C#N)c(Cl)c1 ZINC000104419309 177342948 /nfs/dbraw/zinc/34/29/48/177342948.db2.gz PTBPEMMLKNVJPO-GXSJLCMTSA-N 0 0 234.730 3.304 10 30 BGEERN C[C@H]1C[C@H]1CN(C)c1ccc(C#N)c(Cl)c1 ZINC000104419313 177379648 /nfs/dbraw/zinc/37/96/48/177379648.db2.gz PTBPEMMLKNVJPO-ONGXEEELSA-N 0 0 234.730 3.304 10 30 BGEERN CC1(C[NH2+]CC#Cc2ccccc2)CCCC1 ZINC000104430796 168041451 /nfs/dbraw/zinc/04/14/51/168041451.db2.gz WSDPIXXZPZFNJN-UHFFFAOYSA-N 0 0 227.351 3.208 10 30 BGEERN CCC(CC)[C@@H](C)NC(=O)c1cccc(C#N)c1 ZINC000104431854 168399880 /nfs/dbraw/zinc/39/98/80/168399880.db2.gz VDBNHDVSLDZZNP-LLVKDONJSA-N 0 0 244.338 3.113 10 30 BGEERN CCC(CC)[C@H](C)NC(=O)c1cccc(C#N)c1 ZINC000104431858 168405735 /nfs/dbraw/zinc/40/57/35/168405735.db2.gz VDBNHDVSLDZZNP-NSHDSACASA-N 0 0 244.338 3.113 10 30 BGEERN CCC(CC)[C@@H](C)NC(=O)C(C#N)(CC)CC ZINC000104433251 168399588 /nfs/dbraw/zinc/39/95/88/168399588.db2.gz XZDPJOHKMVZHAW-LLVKDONJSA-N 0 0 238.375 3.257 10 30 BGEERN Cc1nn(-c2ccc(C)cc2C)c(Cl)c1C#N ZINC000104433489 178348166 /nfs/dbraw/zinc/34/81/66/178348166.db2.gz PAQIMJAXSNWYHW-UHFFFAOYSA-N 0 0 245.713 3.323 10 30 BGEERN COCCCSc1cc(Cl)ccc1C#N ZINC000104449139 174259281 /nfs/dbraw/zinc/25/92/81/174259281.db2.gz XCXYHYIENICJLO-UHFFFAOYSA-N 0 0 241.743 3.340 10 30 BGEERN C=CCC(=O)c1ccc(Br)cc1 ZINC000104499611 187363905 /nfs/dbraw/zinc/36/39/05/187363905.db2.gz IVBZSSFJENTAJK-UHFFFAOYSA-N 0 0 225.085 3.208 10 30 BGEERN Cc1ccc(O)c(NC=C2CCCCC2=O)c1 ZINC000104611678 191121400 /nfs/dbraw/zinc/12/14/00/191121400.db2.gz ZORKTWDGNLZIGF-PKNBQFBNSA-N 0 0 231.295 3.140 10 30 BGEERN CCCCCCCN1c2ccccc2NCC1=O ZINC000104659562 132436722 /nfs/dbraw/zinc/43/67/22/132436722.db2.gz POVXTEWEEHJEOM-UHFFFAOYSA-N 0 0 246.354 3.416 10 30 BGEERN C#CC/N=C/c1ccc(Cl)cc1Cl ZINC000104815308 166113338 /nfs/dbraw/zinc/11/33/38/166113338.db2.gz DCXUTIXWYSHNAN-NTUHNPAUSA-N 0 0 212.079 3.046 10 30 BGEERN C=CC(Cl)(Cl)C1(O)CCCCC1 ZINC000104843785 187363569 /nfs/dbraw/zinc/36/35/69/187363569.db2.gz NTUZYXMLWSQFFU-UHFFFAOYSA-N 0 0 209.116 3.042 10 30 BGEERN C=C(OCC)[C@@H]1CC(=O)CC[C@@H]1C(C)C ZINC000104843821 191121964 /nfs/dbraw/zinc/12/19/64/191121964.db2.gz WPSWKURGQCEUCN-OLZOCXBDSA-N 0 0 210.317 3.178 10 30 BGEERN C=C(OCC)[C@H]1CC(=O)CC[C@@H]1C(C)C ZINC000104843823 191122429 /nfs/dbraw/zinc/12/24/29/191122429.db2.gz WPSWKURGQCEUCN-CHWSQXEVSA-N 0 0 210.317 3.178 10 30 BGEERN C=C(OCC)[C@@H]1CC(=O)CC[C@H]1C(C)C ZINC000104843831 191121988 /nfs/dbraw/zinc/12/19/88/191121988.db2.gz WPSWKURGQCEUCN-STQMWFEESA-N 0 0 210.317 3.178 10 30 BGEERN C=C(OCC)[C@H]1CC(=O)CC[C@H]1C(C)C ZINC000104843836 191122304 /nfs/dbraw/zinc/12/23/04/191122304.db2.gz WPSWKURGQCEUCN-QWHCGFSZSA-N 0 0 210.317 3.178 10 30 BGEERN CC(C)(C)C(=O)C=CNc1ccc(F)cc1 ZINC000104920954 191122337 /nfs/dbraw/zinc/12/23/37/191122337.db2.gz LGZIHYQANMUSCW-HJWRWDBZSA-N 0 0 221.275 3.367 10 30 BGEERN C=C(C)c1cc(Br)ccc1N ZINC000105643235 368451303 /nfs/dbraw/zinc/45/13/03/368451303.db2.gz XWCWFVWDDBWSAY-UHFFFAOYSA-N 0 0 212.090 3.064 10 30 BGEERN N#Cc1cc(Br)ccc1-n1cccc1 ZINC000105705274 369063224 /nfs/dbraw/zinc/06/32/24/369063224.db2.gz VMCUJYFREIYLSV-UHFFFAOYSA-N 0 0 247.095 3.111 10 30 BGEERN CCCCCCCC(=O)C1=C(O)CCC1 ZINC000105748133 582459761 /nfs/dbraw/zinc/45/97/61/582459761.db2.gz YHPQLPLRNBCCNX-NSHDSACASA-N 0 0 210.317 3.285 10 30 BGEERN CCCCCCCC(=O)C1=C(O)CCC1 ZINC000105748136 582459799 /nfs/dbraw/zinc/45/97/99/582459799.db2.gz YHPQLPLRNBCCNX-LLVKDONJSA-N 0 0 210.317 3.285 10 30 BGEERN Cc1nc2cc(CCC#N)ccc2s1 ZINC000105903517 180078112 /nfs/dbraw/zinc/07/81/12/180078112.db2.gz QUYXBSPIKYTWLQ-UHFFFAOYSA-N 0 0 202.282 3.061 10 30 BGEERN CC(C)c1nc2cc(C#N)ccc2s1 ZINC000105903519 167678284 /nfs/dbraw/zinc/67/82/84/167678284.db2.gz BBIRQPNWGXJFIN-UHFFFAOYSA-N 0 0 202.282 3.291 10 30 BGEERN O=C1CC[C@@H]([C@H]2CCC3=CC(=O)CC[C@H]3C2)C1 ZINC000106176904 350359607 /nfs/dbraw/zinc/35/96/07/350359607.db2.gz UKXCLYHDMMQTNT-GMXVVIOVSA-N 0 0 232.323 3.061 10 30 BGEERN CSC(=CC(=O)c1ccc(C#N)cc1)SC ZINC000106490131 525286840 /nfs/dbraw/zinc/28/68/40/525286840.db2.gz BKWXCWZJEHXTGJ-UHFFFAOYSA-N 0 0 249.360 3.308 10 30 BGEERN C=CCCC(=O)c1ccc(OC)c(C)c1 ZINC000106882772 369214973 /nfs/dbraw/zinc/21/49/73/369214973.db2.gz LPGACQKZFFXKJF-UHFFFAOYSA-N 0 0 204.269 3.153 10 30 BGEERN C=CCCC(=O)c1cc(C)ccc1OC ZINC000106882775 369214989 /nfs/dbraw/zinc/21/49/89/369214989.db2.gz KPBLKUNIXSPHAD-UHFFFAOYSA-N 0 0 204.269 3.153 10 30 BGEERN CC(C)(C=O)c1c(F)cccc1Br ZINC000107087358 588328062 /nfs/dbraw/zinc/32/80/62/588328062.db2.gz JWYWGXHGOQTSRX-UHFFFAOYSA-N 0 0 245.091 3.065 10 30 BGEERN O=CC1(c2ccccc2C(F)(F)F)CCC1 ZINC000107087684 363609281 /nfs/dbraw/zinc/60/92/81/363609281.db2.gz MXKKIPWDDKDKRY-UHFFFAOYSA-N 0 0 228.213 3.326 10 30 BGEERN CC(C)(C=O)c1ccc(Br)cc1F ZINC000107087739 519185296 /nfs/dbraw/zinc/18/52/96/519185296.db2.gz BVWANIUYBOZZOL-UHFFFAOYSA-N 0 0 245.091 3.065 10 30 BGEERN O=CCc1sc2ccccc2c1Cl ZINC000107389677 368484427 /nfs/dbraw/zinc/48/44/27/368484427.db2.gz JZDFKQUCFSJJRJ-UHFFFAOYSA-N 0 0 210.685 3.296 10 30 BGEERN COc1ccc2c(c1)CCc1ccccc1[C@@H]2C#N ZINC000107972291 368536599 /nfs/dbraw/zinc/53/65/99/368536599.db2.gz KCRKQRDHILLABF-KRWDZBQOSA-N 0 0 249.313 3.449 10 30 BGEERN COc1ccc2c(c1)CCc1ccccc1[C@H]2C#N ZINC000107972293 368537271 /nfs/dbraw/zinc/53/72/71/368537271.db2.gz KCRKQRDHILLABF-QGZVFWFLSA-N 0 0 249.313 3.449 10 30 BGEERN CCCCCCCC(=O)N[C@@H]1CCC[C@@H]1C#N ZINC000108643687 588480376 /nfs/dbraw/zinc/48/03/76/588480376.db2.gz OLJFAMLVPWUBQG-CHWSQXEVSA-N 0 0 236.359 3.155 10 30 BGEERN CCCCCCCC(=O)N[C@H]1CCC[C@@H]1C#N ZINC000108643689 588480269 /nfs/dbraw/zinc/48/02/69/588480269.db2.gz OLJFAMLVPWUBQG-OLZOCXBDSA-N 0 0 236.359 3.155 10 30 BGEERN CCCCCCCC(=O)N[C@@H]1CCC[C@H]1C#N ZINC000108643692 588480218 /nfs/dbraw/zinc/48/02/18/588480218.db2.gz OLJFAMLVPWUBQG-QWHCGFSZSA-N 0 0 236.359 3.155 10 30 BGEERN CCCCCCCC(=O)N[C@H]1CCC[C@H]1C#N ZINC000108643696 588480215 /nfs/dbraw/zinc/48/02/15/588480215.db2.gz OLJFAMLVPWUBQG-STQMWFEESA-N 0 0 236.359 3.155 10 30 BGEERN C/N=C1\CC(SC)=C1c1ccccc1 ZINC000108815224 187461519 /nfs/dbraw/zinc/46/15/19/187461519.db2.gz KPTFNUNIGKLKHE-JLHYYAGUSA-N 0 0 203.310 3.235 10 30 BGEERN CCCCCCCC[N@@H+]1CCC[C@H]1CC(=O)[O-] ZINC000108889944 168653304 /nfs/dbraw/zinc/65/33/04/168653304.db2.gz JRZJAEQDJPNWEH-ZDUSSCGKSA-N 0 0 241.375 3.286 10 30 BGEERN CS/C(=N/C#N)Sc1ccccc1F ZINC000108941714 188337932 /nfs/dbraw/zinc/33/79/32/188337932.db2.gz UZDCJCTYNVROHE-XFXZXTDPSA-N 0 0 226.301 3.118 10 30 BGEERN N#Cc1cc(F)ccc1Oc1ccc(N)cc1 ZINC000111238377 181088409 /nfs/dbraw/zinc/08/84/09/181088409.db2.gz PWJKANRECMKCLH-UHFFFAOYSA-N 0 0 228.226 3.072 10 30 BGEERN N#Cc1ccc(N2CC[C@H]3CCCC[C@@H]32)cc1 ZINC000111249449 181116293 /nfs/dbraw/zinc/11/62/93/181116293.db2.gz JMSPRSBXVORFAR-HIFRSBDPSA-N 0 0 226.323 3.327 10 30 BGEERN CCCCCCCCCC(=O)N[C@H](C)C#N ZINC000111325041 588744254 /nfs/dbraw/zinc/74/42/54/588744254.db2.gz XDQBVUXZIJZSDX-GFCCVEGCSA-N 0 0 224.348 3.155 10 30 BGEERN CCc1nn(-c2ccccc2F)c(Cl)c1C#N ZINC000111467488 172037771 /nfs/dbraw/zinc/03/77/71/172037771.db2.gz JKDYTTTUAJGHFQ-UHFFFAOYSA-N 0 0 249.676 3.099 10 30 BGEERN C[C@H]([NH2+][C@@H]1CCCC[C@H]1C#N)c1ccccc1 ZINC000111754356 370173725 /nfs/dbraw/zinc/17/37/25/370173725.db2.gz BNESKDQQHWZCEK-AEGPPILISA-N 0 0 228.339 3.420 10 30 BGEERN C[C@H]([NH2+][C@H]1CCCC[C@H]1C#N)c1ccccc1 ZINC000111754358 370174307 /nfs/dbraw/zinc/17/43/07/370174307.db2.gz BNESKDQQHWZCEK-QEJZJMRPSA-N 0 0 228.339 3.420 10 30 BGEERN CCOC(=O)CCCCCCCC[C@@H]1CO1 ZINC000111910013 170198653 /nfs/dbraw/zinc/19/86/53/170198653.db2.gz VKMUVHUFUIYSMS-GFCCVEGCSA-N 0 0 228.332 3.069 10 30 BGEERN CCOC(=O)CCCCCCCC[C@H]1CO1 ZINC000111910014 170198964 /nfs/dbraw/zinc/19/89/64/170198964.db2.gz VKMUVHUFUIYSMS-LBPRGKRZSA-N 0 0 228.332 3.069 10 30 BGEERN N#Cc1c(F)cccc1N1CC[C@H]2CCCC[C@@H]21 ZINC000112012926 181075292 /nfs/dbraw/zinc/07/52/92/181075292.db2.gz ZRWDNZQIXDLIMG-RISCZKNCSA-N 0 0 244.313 3.466 10 30 BGEERN CCCCCCCn1cc(Cl)c(N)n1 ZINC000112084276 583013434 /nfs/dbraw/zinc/01/34/34/583013434.db2.gz LVOPNECDMUJDPX-UHFFFAOYSA-N 0 0 215.728 3.089 10 30 BGEERN CCCCCCCCn1cc(C)c(N)n1 ZINC000112084736 541303045 /nfs/dbraw/zinc/30/30/45/541303045.db2.gz JIWPKVBTQRNZTE-UHFFFAOYSA-N 0 0 209.337 3.134 10 30 BGEERN CCCCCCCCn1cc(Cl)c(N)n1 ZINC000112216052 537805730 /nfs/dbraw/zinc/80/57/30/537805730.db2.gz FBKPINLQPRIOSC-UHFFFAOYSA-N 0 0 229.755 3.479 10 30 BGEERN C=C(C)CN(CC)C(=O)N[C@H](C)C(C)(C)C ZINC000112461518 411209234 /nfs/dbraw/zinc/20/92/34/411209234.db2.gz QCLKYGBGNLKREA-LLVKDONJSA-N 0 0 226.364 3.029 10 30 BGEERN N#Cc1c[nH]c(Cl)c1-c1ccccc1 ZINC000112971835 370368396 /nfs/dbraw/zinc/36/83/96/370368396.db2.gz JDBKZAIDURYCJO-UHFFFAOYSA-N 0 0 202.644 3.207 10 30 BGEERN C=C(C)C(=O)OCCc1ccc(C(C)C)cc1 ZINC000113208889 345753499 /nfs/dbraw/zinc/75/34/99/345753499.db2.gz VZHXURTZSGZTOY-UHFFFAOYSA-N 0 0 232.323 3.472 10 30 BGEERN C=C(C)C(=O)OCCc1ccc(CCC)cc1 ZINC000113210065 368888071 /nfs/dbraw/zinc/88/80/71/368888071.db2.gz WIGVBGZTCYJIIS-UHFFFAOYSA-N 0 0 232.323 3.301 10 30 BGEERN Cc1ccc(NC2(C#N)CCCCC2)cn1 ZINC000113286714 344658566 /nfs/dbraw/zinc/65/85/66/344658566.db2.gz BDUPLVSXSDHDRA-UHFFFAOYSA-N 0 0 215.300 3.028 10 30 BGEERN CCCCC[C@@H](C)C(C)(C)[C@](C)(O)C=C=O ZINC000113312773 347350795 /nfs/dbraw/zinc/35/07/95/347350795.db2.gz UHAZERFSONZXLJ-TZMCWYRMSA-N 0 0 226.360 3.313 10 30 BGEERN CCCCC[C@H](C)C(C)(C)[C@](C)(O)C=C=O ZINC000113312776 347350365 /nfs/dbraw/zinc/35/03/65/347350365.db2.gz UHAZERFSONZXLJ-GXTWGEPZSA-N 0 0 226.360 3.313 10 30 BGEERN C[C@H](Nc1ccc(F)cc1C#N)c1ccco1 ZINC000113317069 384891318 /nfs/dbraw/zinc/89/13/18/384891318.db2.gz SXFASEJSPABNHE-VIFPVBQESA-N 0 0 230.242 3.463 10 30 BGEERN C[C@@H](Nc1ccc(F)cc1C#N)c1ccco1 ZINC000113317071 384891729 /nfs/dbraw/zinc/89/17/29/384891729.db2.gz SXFASEJSPABNHE-SECBINFHSA-N 0 0 230.242 3.463 10 30 BGEERN C#Cc1ccc(OCc2ccccc2)c(F)c1 ZINC000113339873 345753621 /nfs/dbraw/zinc/75/36/21/345753621.db2.gz AVJIQGVLRABXLE-UHFFFAOYSA-N 0 0 226.250 3.386 10 30 BGEERN O=CCC/C=C1\C[C@H]2C[C@@H]1[C@@H]1CCC[C@@H]21 ZINC000113354563 368411890 /nfs/dbraw/zinc/41/18/90/368411890.db2.gz WFEISWUNAJPLRX-MFLGCJTJSA-N 0 0 204.313 3.348 10 30 BGEERN C=C(C)c1ccc2cc(C(=O)OC)ccc2n1 ZINC000113433242 345754105 /nfs/dbraw/zinc/75/41/05/345754105.db2.gz HQWVRNIEWUTFAD-UHFFFAOYSA-N 0 0 227.263 3.055 10 30 BGEERN CC(C)(C)c1ccc2nc(C#N)ccc2c1 ZINC000113434493 370412221 /nfs/dbraw/zinc/41/22/21/370412221.db2.gz DMDXPKBHXPYELA-UHFFFAOYSA-N 0 0 210.280 3.404 10 30 BGEERN F/C=C/C(F)(C(F)(F)F)C(F)(F)F ZINC000113600401 368896512 /nfs/dbraw/zinc/89/65/12/368896512.db2.gz SKQJYUPAFGVYKS-OWOJBTEDSA-N 0 0 214.055 3.303 10 30 BGEERN C=CCCC(=O)O[C@@H](C)c1nc2ccccc2[nH]1 ZINC000113657491 588847994 /nfs/dbraw/zinc/84/79/94/588847994.db2.gz BEFPAFWRPQDYKC-JTQLQIEISA-N 0 0 244.294 3.133 10 30 BGEERN C=CCCC(=O)O[C@H](C)c1nc2ccccc2[nH]1 ZINC000113657493 588847981 /nfs/dbraw/zinc/84/79/81/588847981.db2.gz BEFPAFWRPQDYKC-SNVBAGLBSA-N 0 0 244.294 3.133 10 30 BGEERN C=CCCC(=O)O[C@@H](C)Cc1ccc(OC)cc1 ZINC000113663388 588848244 /nfs/dbraw/zinc/84/82/44/588848244.db2.gz BROLBJJEXKNDBA-LBPRGKRZSA-N 0 0 248.322 3.136 10 30 BGEERN C=CCCC(=O)O[C@H](C)Cc1ccc(OC)cc1 ZINC000113663389 588848239 /nfs/dbraw/zinc/84/82/39/588848239.db2.gz BROLBJJEXKNDBA-GFCCVEGCSA-N 0 0 248.322 3.136 10 30 BGEERN C=C(C)[C@H](C)c1cc(C(=O)OCC)ccc1O ZINC000113701829 370454682 /nfs/dbraw/zinc/45/46/82/370454682.db2.gz SCVOGJQKGNPTQE-JTQLQIEISA-N 0 0 234.295 3.249 10 30 BGEERN C=C(C)[C@@H](C)c1cc(C(=O)OCC)ccc1O ZINC000113701831 387119717 /nfs/dbraw/zinc/11/97/17/387119717.db2.gz SCVOGJQKGNPTQE-SNVBAGLBSA-N 0 0 234.295 3.249 10 30 BGEERN N#Cc1ccc(Oc2ccc3c(c2)CCC3=O)cc1 ZINC000113708312 345754622 /nfs/dbraw/zinc/75/46/22/345754622.db2.gz WARRBCWHPIEDLW-UHFFFAOYSA-N 0 0 249.269 3.479 10 30 BGEERN CC(C)(C)c1ccc([N+](=O)[O-])cc1/C=C/CC=O ZINC000113849004 343119957 /nfs/dbraw/zinc/11/99/57/343119957.db2.gz YWVRMILCQPKLHU-GQCTYLIASA-N 0 0 247.294 3.495 10 30 BGEERN N#Cc1cccc(F)c1OCc1ccccc1 ZINC000113857035 368910222 /nfs/dbraw/zinc/91/02/22/368910222.db2.gz FUFLPJQRUDSZJG-UHFFFAOYSA-N 0 0 227.238 3.276 10 30 BGEERN Cc1ccc(-c2ccc(C#CCO)cc2)s1 ZINC000113919084 368910937 /nfs/dbraw/zinc/91/09/37/368910937.db2.gz KXMFXPHVSKWKMW-UHFFFAOYSA-N 0 0 228.316 3.067 10 30 BGEERN CC(C)(C)C[C@@](C)(O)c1ccc(C#N)cc1 ZINC000113986643 345755384 /nfs/dbraw/zinc/75/53/84/345755384.db2.gz PUCXPJDWPPDNCV-CQSZACIVSA-N 0 0 217.312 3.202 10 30 BGEERN CC(C)(C)C[C@](C)(O)c1ccc(C#N)cc1 ZINC000113986646 345755075 /nfs/dbraw/zinc/75/50/75/345755075.db2.gz PUCXPJDWPPDNCV-AWEZNQCLSA-N 0 0 217.312 3.202 10 30 BGEERN CC(C)(C)COCc1ccc(C#N)cc1 ZINC000113987878 345754912 /nfs/dbraw/zinc/75/49/12/345754912.db2.gz IFEAGPDKYRUDHV-UHFFFAOYSA-N 0 0 203.285 3.121 10 30 BGEERN C=CC[C@]1(c2ccccc2)CCCC1=O ZINC000113995299 345755558 /nfs/dbraw/zinc/75/55/58/345755558.db2.gz VLZADLAXKKYXQN-CQSZACIVSA-N 0 0 200.281 3.254 10 30 BGEERN C=CC[C@@]1(c2ccccc2)CCCC1=O ZINC000113995301 345755595 /nfs/dbraw/zinc/75/55/95/345755595.db2.gz VLZADLAXKKYXQN-AWEZNQCLSA-N 0 0 200.281 3.254 10 30 BGEERN N#Cc1ccc(F)cc1OCc1ccccc1 ZINC000114075466 344683251 /nfs/dbraw/zinc/68/32/51/344683251.db2.gz GFLSENJRQRASDS-UHFFFAOYSA-N 0 0 227.238 3.276 10 30 BGEERN O[C@@H](C#CC1=CCCCC1)c1ccccc1 ZINC000114076276 345755953 /nfs/dbraw/zinc/75/59/53/345755953.db2.gz YRHYCYJHSXYLHG-HNNXBMFYSA-N 0 0 212.292 3.224 10 30 BGEERN O[C@H](C#CC1=CCCCC1)c1ccccc1 ZINC000114076278 345756050 /nfs/dbraw/zinc/75/60/50/345756050.db2.gz YRHYCYJHSXYLHG-OAHLLOKOSA-N 0 0 212.292 3.224 10 30 BGEERN CC(C)(C=O)c1ccc(F)c(Br)c1 ZINC000114194450 588870864 /nfs/dbraw/zinc/87/08/64/588870864.db2.gz CIXMAYTXIMHHCI-UHFFFAOYSA-N 0 0 245.091 3.065 10 30 BGEERN O=CC1(c2ccccc2OC(F)(F)F)CCC1 ZINC000114252898 343120203 /nfs/dbraw/zinc/12/02/03/343120203.db2.gz JZCDXIUWVNSKOX-UHFFFAOYSA-N 0 0 244.212 3.206 10 30 BGEERN O=CC1(c2cccc(OC(F)(F)F)c2)CCC1 ZINC000114257811 368931748 /nfs/dbraw/zinc/93/17/48/368931748.db2.gz MJDSLVRNZBKDKX-UHFFFAOYSA-N 0 0 244.212 3.206 10 30 BGEERN CC[C@@H](CC1CCCCC1)C(=O)N[C@H](C)C#N ZINC000114320785 344685592 /nfs/dbraw/zinc/68/55/92/344685592.db2.gz NBETZBIUVONMNF-YPMHNXCESA-N 0 0 236.359 3.011 10 30 BGEERN CC[C@H](CC1CCCCC1)C(=O)N[C@H](C)C#N ZINC000114320786 344685433 /nfs/dbraw/zinc/68/54/33/344685433.db2.gz NBETZBIUVONMNF-DGCLKSJQSA-N 0 0 236.359 3.011 10 30 BGEERN CCCCCCCCCc1cc(N)n[nH]1 ZINC000114576524 588875982 /nfs/dbraw/zinc/87/59/82/588875982.db2.gz WOXRQWMCBGAUIO-UHFFFAOYSA-N 0 0 209.337 3.285 10 30 BGEERN CCCCCCCCc1[nH]nc(N)c1C ZINC000114576531 588875990 /nfs/dbraw/zinc/87/59/90/588875990.db2.gz XDQUZACJQGUHIU-UHFFFAOYSA-N 0 0 209.337 3.203 10 30 BGEERN C=CCS[C@H](C)C(=O)N[C@@H](C)c1ccccc1 ZINC000114757256 534885208 /nfs/dbraw/zinc/88/52/08/534885208.db2.gz KUURCHAWKBYXCB-NWDGAFQWSA-N 0 0 249.379 3.172 10 30 BGEERN C=CCS[C@@H](C)C(=O)N[C@@H](C)c1ccccc1 ZINC000114757260 534884699 /nfs/dbraw/zinc/88/46/99/534884699.db2.gz KUURCHAWKBYXCB-RYUDHWBXSA-N 0 0 249.379 3.172 10 30 BGEERN CC(C)[C@@](C)(C#N)c1ccc(Cl)nc1 ZINC000114769680 368951640 /nfs/dbraw/zinc/95/16/40/368951640.db2.gz LVUBWIITWFRDPH-LLVKDONJSA-N 0 0 208.692 3.172 10 30 BGEERN CC(C)[C@](C)(C#N)c1ccc(Cl)nc1 ZINC000114769681 368952034 /nfs/dbraw/zinc/95/20/34/368952034.db2.gz LVUBWIITWFRDPH-NSHDSACASA-N 0 0 208.692 3.172 10 30 BGEERN N#CC(c1cccs1)c1cccs1 ZINC000114929631 368959326 /nfs/dbraw/zinc/95/93/26/368959326.db2.gz BEZZJXOQZDHJNG-UHFFFAOYSA-N 0 0 205.307 3.465 10 30 BGEERN N#Cc1ccc2c(c1)-c1sccc1CCO2 ZINC000114977698 368965322 /nfs/dbraw/zinc/96/53/22/368965322.db2.gz DBQXQHWSGBPDNB-UHFFFAOYSA-N 0 0 227.288 3.222 10 30 BGEERN C=C(C)c1cnc2c(N)nc3ccccc3c2c1 ZINC000115019103 368967141 /nfs/dbraw/zinc/96/71/41/368967141.db2.gz PTRKERVZILWURV-UHFFFAOYSA-N 0 0 235.290 3.398 10 30 BGEERN C=C(C)c1ccc2c(c1)nc(N)c1ncccc21 ZINC000115147529 368976110 /nfs/dbraw/zinc/97/61/10/368976110.db2.gz SQMBCEFSTGSKBF-UHFFFAOYSA-N 0 0 235.290 3.398 10 30 BGEERN C#Cc1ccc2c(c1)C(=O)CC(C)(C)S2 ZINC000115323975 344707357 /nfs/dbraw/zinc/70/73/57/344707357.db2.gz KRHBJNQZNOFVRB-UHFFFAOYSA-N 0 0 216.305 3.125 10 30 BGEERN CC(C)[C@@H](C)N[C@@H](C#N)C1CCCCC1 ZINC000115605980 323197124 /nfs/dbraw/zinc/19/71/24/323197124.db2.gz LKXFTERDCTYYCI-YPMHNXCESA-N 0 0 208.349 3.093 10 30 BGEERN CC(C)[C@H](C)N[C@@H](C#N)C1CCCCC1 ZINC000115605982 323197107 /nfs/dbraw/zinc/19/71/07/323197107.db2.gz LKXFTERDCTYYCI-AAEUAGOBSA-N 0 0 208.349 3.093 10 30 BGEERN CC(C)[C@@H](C)N[C@H](C#N)C1CCCCC1 ZINC000115605984 323197154 /nfs/dbraw/zinc/19/71/54/323197154.db2.gz LKXFTERDCTYYCI-DGCLKSJQSA-N 0 0 208.349 3.093 10 30 BGEERN CC(C)[C@H](C)N[C@H](C#N)C1CCCCC1 ZINC000115605986 323197126 /nfs/dbraw/zinc/19/71/26/323197126.db2.gz LKXFTERDCTYYCI-WCQYABFASA-N 0 0 208.349 3.093 10 30 BGEERN C=CCOc1ccc2ccnc(Cl)c2c1 ZINC000115643561 188060440 /nfs/dbraw/zinc/06/04/40/188060440.db2.gz TUHHQSSPELUCJU-UHFFFAOYSA-N 0 0 219.671 3.453 10 30 BGEERN N#Cc1cccc2c1ccn2C(=O)c1ccccc1 ZINC000115655250 370683195 /nfs/dbraw/zinc/68/31/95/370683195.db2.gz FZNBNFCHDVSZOI-UHFFFAOYSA-N 0 0 246.269 3.201 10 30 BGEERN CC[C@](C)(C#N)SC(=S)n1cccc1 ZINC000115711947 370687988 /nfs/dbraw/zinc/68/79/88/370687988.db2.gz LINFYYCWDHJMLA-SNVBAGLBSA-N 0 0 224.354 3.047 10 30 BGEERN CC[C@@](C)(C#N)SC(=S)n1cccc1 ZINC000115711949 370687598 /nfs/dbraw/zinc/68/75/98/370687598.db2.gz LINFYYCWDHJMLA-JTQLQIEISA-N 0 0 224.354 3.047 10 30 BGEERN N#Cc1cc(Oc2ccccc2)ccc1[N+](=O)[O-] ZINC000115886304 370703888 /nfs/dbraw/zinc/70/38/88/370703888.db2.gz DKOCPGUCOGDLKE-UHFFFAOYSA-N 0 0 240.218 3.259 10 30 BGEERN O=CC[C@H]1CCC=C1c1ccccc1F ZINC000115904490 344720358 /nfs/dbraw/zinc/72/03/58/344720358.db2.gz JOYDZERVURZPOK-SNVBAGLBSA-N 0 0 204.244 3.208 10 30 BGEERN O=CC[C@@H]1CCC=C1c1ccccc1F ZINC000115904493 343120998 /nfs/dbraw/zinc/12/09/98/343120998.db2.gz JOYDZERVURZPOK-JTQLQIEISA-N 0 0 204.244 3.208 10 30 BGEERN CC(C)(C)[S@@](=O)/N=C/C1CCCCC1 ZINC000115989044 369015410 /nfs/dbraw/zinc/01/54/10/369015410.db2.gz YUDOHUFAXZEOHR-TZIYXEQSSA-N 0 0 215.362 3.100 10 30 BGEERN CC(C)(C)[S@](=O)/N=C/C1CCCCC1 ZINC000115989046 369015452 /nfs/dbraw/zinc/01/54/52/369015452.db2.gz YUDOHUFAXZEOHR-BRADTZPFSA-N 0 0 215.362 3.100 10 30 BGEERN C=C1CCC(C)(O[C@@H]2CCCCO2)CC1 ZINC000116189667 342922272 /nfs/dbraw/zinc/92/22/72/342922272.db2.gz QQHWUMUVOHKPCY-GFCCVEGCSA-N 0 0 210.317 3.419 10 30 BGEERN C=C1CCC(C)(O[C@H]2CCCCO2)CC1 ZINC000116189669 342922295 /nfs/dbraw/zinc/92/22/95/342922295.db2.gz QQHWUMUVOHKPCY-LBPRGKRZSA-N 0 0 210.317 3.419 10 30 BGEERN CNc1ccc([N+](=O)[O-])cc1C#CC(C)(C)C ZINC000116250779 409664270 /nfs/dbraw/zinc/66/42/70/409664270.db2.gz BYCOBTHUZXTQOS-UHFFFAOYSA-N 0 0 232.283 3.034 10 30 BGEERN Cc1cncc(C#Cc2ccc(F)c(F)c2)c1 ZINC000116292822 409667500 /nfs/dbraw/zinc/66/75/00/409667500.db2.gz JJMGPNGAEVLOLT-UHFFFAOYSA-N 0 0 229.229 3.068 10 30 BGEERN CC(C)c1cccc(C#Cc2cncc(C#N)c2)c1 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CCCCCCC[C@@]1(C)O[C@@]1(C)C(=O)OC ZINC000117670010 537923435 /nfs/dbraw/zinc/92/34/35/537923435.db2.gz IISXRDODRKDWFS-OLZOCXBDSA-N 0 0 228.332 3.068 10 30 BGEERN CCCCCCC[C@]1(C)O[C@@]1(C)C(=O)OC ZINC000117670012 537923557 /nfs/dbraw/zinc/92/35/57/537923557.db2.gz IISXRDODRKDWFS-STQMWFEESA-N 0 0 228.332 3.068 10 30 BGEERN N#Cc1cc2ncccc2nc1-c1ccccc1F ZINC000117719458 343014699 /nfs/dbraw/zinc/01/46/99/343014699.db2.gz ZRPQINCGECNGNK-UHFFFAOYSA-N 0 0 249.248 3.308 10 30 BGEERN N#Cc1cc2ncccc2nc1-c1cccc(F)c1 ZINC000117724110 343013774 /nfs/dbraw/zinc/01/37/74/343013774.db2.gz VDGJXCIWJUFLHI-UHFFFAOYSA-N 0 0 249.248 3.308 10 30 BGEERN N#Cc1cccc(-c2cccc([N+](=O)[O-])c2F)c1 ZINC000117744853 343015731 /nfs/dbraw/zinc/01/57/31/343015731.db2.gz RHVMDELRFFHZIY-UHFFFAOYSA-N 0 0 242.209 3.273 10 30 BGEERN C=CC1(c2cc(C(=O)OC)ccc2O)CCCC1 ZINC000118616326 368973244 /nfs/dbraw/zinc/97/32/44/368973244.db2.gz ZERVWIRWRJOLHP-UHFFFAOYSA-N 0 0 246.306 3.177 10 30 BGEERN CCCCO[P@@](=O)(CC)CCC#N ZINC000118704742 343052809 /nfs/dbraw/zinc/05/28/09/343052809.db2.gz QGQYPSFEKLHOKH-ZDUSSCGKSA-N 0 0 203.222 3.015 10 30 BGEERN CCCCO[P@](=O)(CC)CCC#N ZINC000118704744 343052791 /nfs/dbraw/zinc/05/27/91/343052791.db2.gz QGQYPSFEKLHOKH-CYBMUJFWSA-N 0 0 203.222 3.015 10 30 BGEERN N#Cc1c(Oc2ccccc2)cccc1[N+](=O)[O-] ZINC000118835282 343057799 /nfs/dbraw/zinc/05/77/99/343057799.db2.gz XXJQHJKYFBZJEN-UHFFFAOYSA-N 0 0 240.218 3.259 10 30 BGEERN C#CCCCCC(=O)NC1CCC(CC)CC1 ZINC000119563978 589308818 /nfs/dbraw/zinc/30/88/18/589308818.db2.gz LJCLZLUFUSIHAY-UHFFFAOYSA-N 0 0 235.371 3.265 10 30 BGEERN CC(C)Cc1ccc([C@@H](C)NCC#N)cc1 ZINC000120096881 347323476 /nfs/dbraw/zinc/32/34/76/347323476.db2.gz RHSAYPZBFWMXDW-GFCCVEGCSA-N 0 0 216.328 3.059 10 30 BGEERN CC(C)Cc1ccc([C@H](C)NCC#N)cc1 ZINC000120097028 535338594 /nfs/dbraw/zinc/33/85/94/535338594.db2.gz RHSAYPZBFWMXDW-LBPRGKRZSA-N 0 0 216.328 3.059 10 30 BGEERN C[C@H](NCC#N)c1ccc2ccccc2c1 ZINC000120099637 134227355 /nfs/dbraw/zinc/22/73/55/134227355.db2.gz AADTWWDTMLPBPG-NSHDSACASA-N 0 0 210.280 3.014 10 30 BGEERN C[C@@H](NCC#N)c1ccc2ccccc2c1 ZINC000120099779 347323305 /nfs/dbraw/zinc/32/33/05/347323305.db2.gz AADTWWDTMLPBPG-LLVKDONJSA-N 0 0 210.280 3.014 10 30 BGEERN C[C@H](NCC#N)c1ccc(Cl)c(Cl)c1 ZINC000120101938 134228205 /nfs/dbraw/zinc/22/82/05/134228205.db2.gz CYRMGLWEIRQSNZ-ZETCQYMHSA-N 0 0 229.110 3.168 10 30 BGEERN C[C@@H](NCC#N)c1ccc(Cl)c(Cl)c1 ZINC000120102092 134228340 /nfs/dbraw/zinc/22/83/40/134228340.db2.gz CYRMGLWEIRQSNZ-SSDOTTSWSA-N 0 0 229.110 3.168 10 30 BGEERN C#CCCCCC(=O)N1CCC[C@@H]1c1ccco1 ZINC000120158098 358473334 /nfs/dbraw/zinc/47/33/34/358473334.db2.gz MXXKJFGKJRLZPV-CYBMUJFWSA-N 0 0 245.322 3.137 10 30 BGEERN C#CCCCCC(=O)N1CCC[C@H]1c1ccco1 ZINC000120158262 358472645 /nfs/dbraw/zinc/47/26/45/358472645.db2.gz MXXKJFGKJRLZPV-ZDUSSCGKSA-N 0 0 245.322 3.137 10 30 BGEERN Cc1ccccc1[C@H](C)[NH2+]C[C@@H](C#N)CCC#N ZINC000121009175 344907545 /nfs/dbraw/zinc/90/75/45/344907545.db2.gz YYTOSBONHGBKLX-UONOGXRCSA-N 0 0 241.338 3.089 10 30 BGEERN C[C@H](Nc1ccc([N+](=O)[O-])cc1C#N)C(C)(C)C ZINC000122447015 176934495 /nfs/dbraw/zinc/93/44/95/176934495.db2.gz BFBSMFAXBJIIEO-VIFPVBQESA-N 0 0 247.298 3.313 10 30 BGEERN C[C@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C ZINC000122453745 388395746 /nfs/dbraw/zinc/39/57/46/388395746.db2.gz WOMBSBMFSYZYMD-VIFPVBQESA-N 0 0 247.298 3.313 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cc1[N+](=O)[O-])C(C)(C)C ZINC000122453944 388395790 /nfs/dbraw/zinc/39/57/90/388395790.db2.gz WOMBSBMFSYZYMD-SECBINFHSA-N 0 0 247.298 3.313 10 30 BGEERN N#Cc1cc(Sc2ccccc2)ccc1N ZINC000123108699 369377078 /nfs/dbraw/zinc/37/70/78/369377078.db2.gz BRJOQWAPUSKYPN-UHFFFAOYSA-N 0 0 226.304 3.292 10 30 BGEERN C/C=C/CCNc1cccc(F)c1C#N ZINC000123775187 388735168 /nfs/dbraw/zinc/73/51/68/388735168.db2.gz XTCZKLVUAKKSLH-NSCUHMNNSA-N 0 0 204.248 3.075 10 30 BGEERN C/C=C/CCNc1ccc(C#N)cc1F ZINC000123780852 388735382 /nfs/dbraw/zinc/73/53/82/388735382.db2.gz IKQHBEAQWRVYBU-NSCUHMNNSA-N 0 0 204.248 3.075 10 30 BGEERN CCC1CCC(Nc2cccnc2C#N)CC1 ZINC000124153389 324610631 /nfs/dbraw/zinc/61/06/31/324610631.db2.gz BEWLWSOCBXJIQW-UHFFFAOYSA-N 0 0 229.327 3.334 10 30 BGEERN C=CC[N@H+]1CCCC[C@@H]1c1ccc(C)o1 ZINC000124613500 358520489 /nfs/dbraw/zinc/52/04/89/358520489.db2.gz SVLWEXSQWZVSAG-GFCCVEGCSA-N 0 0 205.301 3.301 10 30 BGEERN Cc1ccnc(N[C@@H](C)c2cccs2)c1C#N ZINC000124883552 388759649 /nfs/dbraw/zinc/75/96/49/388759649.db2.gz GASOSEIPONQGQY-JTQLQIEISA-N 0 0 243.335 3.496 10 30 BGEERN Cc1ccnc(N[C@H](C)c2cccs2)c1C#N ZINC000124883798 387636901 /nfs/dbraw/zinc/63/69/01/387636901.db2.gz GASOSEIPONQGQY-SNVBAGLBSA-N 0 0 243.335 3.496 10 30 BGEERN C#CC[N@H+]1CCCC[C@H]1c1ccc(CC)o1 ZINC000124904630 590098203 /nfs/dbraw/zinc/09/82/03/590098203.db2.gz YZGRCVIDDWGBSZ-ZDUSSCGKSA-N 0 0 217.312 3.002 10 30 BGEERN C#CC[N@H+]1CCCC[C@@H]1c1ccc(CC)o1 ZINC000124904774 590098290 /nfs/dbraw/zinc/09/82/90/590098290.db2.gz YZGRCVIDDWGBSZ-CYBMUJFWSA-N 0 0 217.312 3.002 10 30 BGEERN Cc1cscc1NCc1ccc(C#N)o1 ZINC000125457797 324641970 /nfs/dbraw/zinc/64/19/70/324641970.db2.gz LZJDAAFLWLZDHN-UHFFFAOYSA-N 0 0 218.281 3.133 10 30 BGEERN CCC1CCC(NC(=O)C2(C#N)CC(C)C2)CC1 ZINC000125777054 371397764 /nfs/dbraw/zinc/39/77/64/371397764.db2.gz MCSWINFKWKPZLS-UHFFFAOYSA-N 0 0 248.370 3.011 10 30 BGEERN C=CCC[C@@H](C)[NH2+][C@@H]1COc2ccccc21 ZINC000126870297 358557470 /nfs/dbraw/zinc/55/74/70/358557470.db2.gz RKBJWUPDYVFPNW-DGCLKSJQSA-N 0 0 217.312 3.064 10 30 BGEERN C=CCC[C@H](C)[NH2+][C@H]1COc2ccccc21 ZINC000126870535 358557421 /nfs/dbraw/zinc/55/74/21/358557421.db2.gz RKBJWUPDYVFPNW-AAEUAGOBSA-N 0 0 217.312 3.064 10 30 BGEERN C=CCC[C@@H](C)[NH2+][C@H]1COc2ccccc21 ZINC000126870751 358557458 /nfs/dbraw/zinc/55/74/58/358557458.db2.gz RKBJWUPDYVFPNW-YPMHNXCESA-N 0 0 217.312 3.064 10 30 BGEERN Cc1cc(N2CCCC(C)(C)C2)c(C#N)c(C)n1 ZINC000127353055 132231982 /nfs/dbraw/zinc/23/19/82/132231982.db2.gz QSLBEGKFTYDTPI-UHFFFAOYSA-N 0 0 243.354 3.197 10 30 BGEERN CCn1nc(C2CCCC2)c(C#N)c1Cl ZINC000127543336 344561833 /nfs/dbraw/zinc/56/18/33/344561833.db2.gz HGARSZSPKIIIEL-UHFFFAOYSA-N 0 0 223.707 3.086 10 30 BGEERN CCC1CCC(Br)(C#N)CC1 ZINC000127594483 345202290 /nfs/dbraw/zinc/20/22/90/345202290.db2.gz HTMJVFFJZIBIIQ-UHFFFAOYSA-N 0 0 216.122 3.244 10 30 BGEERN N#C[C@@]1(Br)CCCc2ccccc21 ZINC000127594732 344570239 /nfs/dbraw/zinc/57/02/39/344570239.db2.gz QEPJQDGHWBKKIM-NSHDSACASA-N 0 0 236.112 3.137 10 30 BGEERN N#C[C@]1(Br)CCCc2ccccc21 ZINC000127595021 344570030 /nfs/dbraw/zinc/57/00/30/344570030.db2.gz QEPJQDGHWBKKIM-LLVKDONJSA-N 0 0 236.112 3.137 10 30 BGEERN CC[C@@H]1CCC[C@](Br)(C#N)C1 ZINC000127598951 344570876 /nfs/dbraw/zinc/57/08/76/344570876.db2.gz GYYVDMNEEATEEW-RKDXNWHRSA-N 0 0 216.122 3.244 10 30 BGEERN CC[C@H]1CCC[C@](Br)(C#N)C1 ZINC000127599204 345202286 /nfs/dbraw/zinc/20/22/86/345202286.db2.gz GYYVDMNEEATEEW-DTWKUNHWSA-N 0 0 216.122 3.244 10 30 BGEERN CC[C@@H]1CCC[C@@](Br)(C#N)C1 ZINC000127599410 344570919 /nfs/dbraw/zinc/57/09/19/344570919.db2.gz GYYVDMNEEATEEW-BDAKNGLRSA-N 0 0 216.122 3.244 10 30 BGEERN CC[C@H]1CCC[C@@](Br)(C#N)C1 ZINC000127599642 344570767 /nfs/dbraw/zinc/57/07/67/344570767.db2.gz GYYVDMNEEATEEW-IUCAKERBSA-N 0 0 216.122 3.244 10 30 BGEERN Cc1ccc(C#N)c(N[C@H]2CCc3ccccc32)n1 ZINC000127611433 178365601 /nfs/dbraw/zinc/36/56/01/178365601.db2.gz YCASDAHRCPLDAH-HNNXBMFYSA-N 0 0 249.317 3.361 10 30 BGEERN CCCC[C@](Br)(C#N)CC ZINC000127619987 344576509 /nfs/dbraw/zinc/57/65/09/344576509.db2.gz PMMRGKRHKWYWMG-QMMMGPOBSA-N 0 0 204.111 3.244 10 30 BGEERN CCCC[C@@](Br)(C#N)CC ZINC000127620189 344576274 /nfs/dbraw/zinc/57/62/74/344576274.db2.gz PMMRGKRHKWYWMG-MRVPVSSYSA-N 0 0 204.111 3.244 10 30 BGEERN CC[C@@H]1CCCC[C@]1(Br)C#N ZINC000127621401 344576602 /nfs/dbraw/zinc/57/66/02/344576602.db2.gz PFJLKPHARWEHGO-BDAKNGLRSA-N 0 0 216.122 3.244 10 30 BGEERN CC[C@H]1CCCC[C@]1(Br)C#N ZINC000127621616 344576565 /nfs/dbraw/zinc/57/65/65/344576565.db2.gz PFJLKPHARWEHGO-IUCAKERBSA-N 0 0 216.122 3.244 10 30 BGEERN CC[C@@H]1CCCC[C@@]1(Br)C#N ZINC000127621829 344576302 /nfs/dbraw/zinc/57/63/02/344576302.db2.gz PFJLKPHARWEHGO-RKDXNWHRSA-N 0 0 216.122 3.244 10 30 BGEERN CC[C@H]1CCCC[C@@]1(Br)C#N ZINC000127622078 345205394 /nfs/dbraw/zinc/20/53/94/345205394.db2.gz PFJLKPHARWEHGO-DTWKUNHWSA-N 0 0 216.122 3.244 10 30 BGEERN C[C@@H]1CCC[C@](Br)(C#N)CC1 ZINC000127625457 344579268 /nfs/dbraw/zinc/57/92/68/344579268.db2.gz MFAUKDZFICOEPC-RKDXNWHRSA-N 0 0 216.122 3.244 10 30 BGEERN C[C@H]1CCC[C@](Br)(C#N)CC1 ZINC000127625668 344579330 /nfs/dbraw/zinc/57/93/30/344579330.db2.gz MFAUKDZFICOEPC-DTWKUNHWSA-N 0 0 216.122 3.244 10 30 BGEERN C[C@@H]1CCC[C@@](Br)(C#N)CC1 ZINC000127625859 344579592 /nfs/dbraw/zinc/57/95/92/344579592.db2.gz MFAUKDZFICOEPC-BDAKNGLRSA-N 0 0 216.122 3.244 10 30 BGEERN C[C@H]1CCC[C@@](Br)(C#N)CC1 ZINC000127626117 344579692 /nfs/dbraw/zinc/57/96/92/344579692.db2.gz MFAUKDZFICOEPC-IUCAKERBSA-N 0 0 216.122 3.244 10 30 BGEERN CC(C)CC[C@](C)(Br)C#N ZINC000127630831 345207176 /nfs/dbraw/zinc/20/71/76/345207176.db2.gz YILYUXHPUZMXPQ-QMMMGPOBSA-N 0 0 204.111 3.100 10 30 BGEERN CC(C)CC[C@@](C)(Br)C#N ZINC000127631122 344579833 /nfs/dbraw/zinc/57/98/33/344579833.db2.gz YILYUXHPUZMXPQ-MRVPVSSYSA-N 0 0 204.111 3.100 10 30 BGEERN C[C@@H]1CC[C@](Br)(C#N)C[C@@H]1C ZINC000127638541 345208445 /nfs/dbraw/zinc/20/84/45/345208445.db2.gz GFOIUVGCRLYPQF-HRDYMLBCSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1CC[C@@](Br)(C#N)C[C@@H]1C ZINC000127639016 344581862 /nfs/dbraw/zinc/58/18/62/344581862.db2.gz GFOIUVGCRLYPQF-VGMNWLOBSA-N 0 0 216.122 3.100 10 30 BGEERN Cc1ccc2c(c1)[C@](Br)(C#N)CC2 ZINC000127646597 345209746 /nfs/dbraw/zinc/20/97/46/345209746.db2.gz IIQCVGTVFNWVBK-LLVKDONJSA-N 0 0 236.112 3.055 10 30 BGEERN Cc1ccc2c(c1)[C@@](Br)(C#N)CC2 ZINC000127646836 344584078 /nfs/dbraw/zinc/58/40/78/344584078.db2.gz IIQCVGTVFNWVBK-NSHDSACASA-N 0 0 236.112 3.055 10 30 BGEERN C[C@@](Br)(C#N)C1CCCCC1 ZINC000127667026 344591560 /nfs/dbraw/zinc/59/15/60/344591560.db2.gz DUFYJPKKNREIHN-SECBINFHSA-N 0 0 216.122 3.244 10 30 BGEERN C[C@](Br)(C#N)C1CCCCC1 ZINC000127667282 345212135 /nfs/dbraw/zinc/21/21/35/345212135.db2.gz DUFYJPKKNREIHN-VIFPVBQESA-N 0 0 216.122 3.244 10 30 BGEERN CC1(C)CCCC[C@]1(Br)C#N ZINC000127670227 345212804 /nfs/dbraw/zinc/21/28/04/345212804.db2.gz FGZAZCMANLQLCP-VIFPVBQESA-N 0 0 216.122 3.244 10 30 BGEERN CC1(C)CCCC[C@@]1(Br)C#N ZINC000127670483 344594001 /nfs/dbraw/zinc/59/40/01/344594001.db2.gz FGZAZCMANLQLCP-SECBINFHSA-N 0 0 216.122 3.244 10 30 BGEERN N#C[C@]1(Br)CCC[C@H](C2CC2)C1 ZINC000127682378 344597027 /nfs/dbraw/zinc/59/70/27/344597027.db2.gz NPALNQCSUHFMSK-UWVGGRQHSA-N 0 0 228.133 3.244 10 30 BGEERN N#C[C@]1(Br)CCC[C@@H](C2CC2)C1 ZINC000127682647 345213997 /nfs/dbraw/zinc/21/39/97/345213997.db2.gz NPALNQCSUHFMSK-ZJUUUORDSA-N 0 0 228.133 3.244 10 30 BGEERN N#C[C@@]1(Br)CCC[C@H](C2CC2)C1 ZINC000127682844 344600453 /nfs/dbraw/zinc/60/04/53/344600453.db2.gz NPALNQCSUHFMSK-VHSXEESVSA-N 0 0 228.133 3.244 10 30 BGEERN N#C[C@@]1(Br)CCC[C@@H](C2CC2)C1 ZINC000127683074 344600891 /nfs/dbraw/zinc/60/08/91/344600891.db2.gz NPALNQCSUHFMSK-NXEZZACHSA-N 0 0 228.133 3.244 10 30 BGEERN N#CC1(Br)CCCCCCC1 ZINC000127694298 345214624 /nfs/dbraw/zinc/21/46/24/345214624.db2.gz LUGVWGWYQZLLPY-UHFFFAOYSA-N 0 0 216.122 3.388 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@](Br)(C#N)C1 ZINC000127695024 344607451 /nfs/dbraw/zinc/60/74/51/344607451.db2.gz VQAQHKLVRYUITH-SCZZXKLOSA-N 0 0 230.149 3.490 10 30 BGEERN C[C@H]1CC(C)(C)C[C@](Br)(C#N)C1 ZINC000127695226 344607419 /nfs/dbraw/zinc/60/74/19/344607419.db2.gz VQAQHKLVRYUITH-WPRPVWTQSA-N 0 0 230.149 3.490 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@@](Br)(C#N)C1 ZINC000127695474 344607560 /nfs/dbraw/zinc/60/75/60/344607560.db2.gz VQAQHKLVRYUITH-PSASIEDQSA-N 0 0 230.149 3.490 10 30 BGEERN C[C@H]1CC(C)(C)C[C@@](Br)(C#N)C1 ZINC000127695721 344607461 /nfs/dbraw/zinc/60/74/61/344607461.db2.gz VQAQHKLVRYUITH-WCBMZHEXSA-N 0 0 230.149 3.490 10 30 BGEERN C[C@H]1C[C@H](C)CC(Br)(C#N)C1 ZINC000127701520 345215323 /nfs/dbraw/zinc/21/53/23/345215323.db2.gz NKQQSUBPLFCHBA-YUMQZZPRSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1C[C@@H](C)CC(Br)(C#N)C1 ZINC000127701754 398332282 /nfs/dbraw/zinc/33/22/82/398332282.db2.gz NKQQSUBPLFCHBA-HTQZYQBOSA-N 0 0 216.122 3.100 10 30 BGEERN S[C@H]1CCc2cc(Br)ccc21 ZINC000127711291 344613752 /nfs/dbraw/zinc/61/37/52/344613752.db2.gz VOKLIKWHSKSCNF-VIFPVBQESA-N 0 0 229.142 3.366 10 30 BGEERN S[C@@H]1CCc2cc(Br)ccc21 ZINC000127711548 344613689 /nfs/dbraw/zinc/61/36/89/344613689.db2.gz VOKLIKWHSKSCNF-SECBINFHSA-N 0 0 229.142 3.366 10 30 BGEERN C[C@@H]1CCC[C@](Br)(C#N)[C@@H]1C ZINC000127721984 344611777 /nfs/dbraw/zinc/61/17/77/344611777.db2.gz RXOAWSWWOHLYQG-HLTSFMKQSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1CCC[C@@](Br)(C#N)[C@@H]1C ZINC000127722371 344611619 /nfs/dbraw/zinc/61/16/19/344611619.db2.gz RXOAWSWWOHLYQG-IWSPIJDZSA-N 0 0 216.122 3.100 10 30 BGEERN CC(C)[C@@H]1CCCC[C@]1(Br)C#N ZINC000127727060 344629803 /nfs/dbraw/zinc/62/98/03/344629803.db2.gz ZFQSXFLUGGLOTD-UWVGGRQHSA-N 0 0 230.149 3.490 10 30 BGEERN CC(C)[C@H]1CCCC[C@]1(Br)C#N ZINC000127727297 344630084 /nfs/dbraw/zinc/63/00/84/344630084.db2.gz ZFQSXFLUGGLOTD-ZJUUUORDSA-N 0 0 230.149 3.490 10 30 BGEERN CC(C)[C@@H]1CCCC[C@@]1(Br)C#N ZINC000127727534 344629865 /nfs/dbraw/zinc/62/98/65/344629865.db2.gz ZFQSXFLUGGLOTD-VHSXEESVSA-N 0 0 230.149 3.490 10 30 BGEERN CC(C)[C@H]1CCCC[C@@]1(Br)C#N ZINC000127727755 344629714 /nfs/dbraw/zinc/62/97/14/344629714.db2.gz ZFQSXFLUGGLOTD-NXEZZACHSA-N 0 0 230.149 3.490 10 30 BGEERN C=CCC(=O)c1cscc1Br ZINC000128162091 345366682 /nfs/dbraw/zinc/36/66/82/345366682.db2.gz IDOILZMKBRUSFH-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN Cc1cc(Cl)c(NCC#N)cc1Cl ZINC000128163849 345480036 /nfs/dbraw/zinc/48/00/36/345480036.db2.gz BBOBXCSHMZOTOV-UHFFFAOYSA-N 0 0 215.083 3.237 10 30 BGEERN CC=CC(=O)c1sccc1Br ZINC000128188263 353283651 /nfs/dbraw/zinc/28/36/51/353283651.db2.gz HJRYZNGDYOMXDI-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN C=C(C)C[NH2+][C@@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000128507938 385043737 /nfs/dbraw/zinc/04/37/37/385043737.db2.gz AMZSBIURUXUFFB-ZDUSSCGKSA-N 0 0 234.299 3.212 10 30 BGEERN C=C(C)C[NH2+][C@H](CC)c1cccc([N+](=O)[O-])c1 ZINC000128508184 353288981 /nfs/dbraw/zinc/28/89/81/353288981.db2.gz AMZSBIURUXUFFB-CYBMUJFWSA-N 0 0 234.299 3.212 10 30 BGEERN N#C[C@@]1(Cc2ccccc2)CCCS1 ZINC000128886338 398180570 /nfs/dbraw/zinc/18/05/70/398180570.db2.gz QKBOXOHZWPIOAP-LBPRGKRZSA-N 0 0 203.310 3.018 10 30 BGEERN N#C[C@]1(Cc2ccccc2)CCCS1 ZINC000128886543 350863697 /nfs/dbraw/zinc/86/36/97/350863697.db2.gz QKBOXOHZWPIOAP-GFCCVEGCSA-N 0 0 203.310 3.018 10 30 BGEERN N#Cc1ccc(NCCCCC(F)(F)F)cn1 ZINC000128951117 181120605 /nfs/dbraw/zinc/12/06/05/181120605.db2.gz ZXDKEBHLBRIQLA-UHFFFAOYSA-N 0 0 243.232 3.098 10 30 BGEERN C=C[C@H](C)Oc1cccc(Cl)c1C#N ZINC000128969974 350949507 /nfs/dbraw/zinc/94/95/07/350949507.db2.gz LYPQVCIPGBVCRT-QMMMGPOBSA-N 0 0 207.660 3.165 10 30 BGEERN C=C[C@@H](C)Oc1cccc(Cl)c1C#N ZINC000128970184 345247633 /nfs/dbraw/zinc/24/76/33/345247633.db2.gz LYPQVCIPGBVCRT-MRVPVSSYSA-N 0 0 207.660 3.165 10 30 BGEERN C=C[C@H](C)Oc1cc(Cl)ccc1C#N ZINC000129039299 350970476 /nfs/dbraw/zinc/97/04/76/350970476.db2.gz OSNKKAMMARCJNP-QMMMGPOBSA-N 0 0 207.660 3.165 10 30 BGEERN C=C[C@@H](C)Oc1cc(Cl)ccc1C#N ZINC000129039512 350970613 /nfs/dbraw/zinc/97/06/13/350970613.db2.gz OSNKKAMMARCJNP-MRVPVSSYSA-N 0 0 207.660 3.165 10 30 BGEERN N#Cc1ccc(OC2CCCCCC2)cn1 ZINC000129303091 351038093 /nfs/dbraw/zinc/03/80/93/351038093.db2.gz WHELTVKOBYISOW-UHFFFAOYSA-N 0 0 216.284 3.055 10 30 BGEERN C=CC[C@H](C)Nc1ncc(Cl)cc1F ZINC000129651400 353326818 /nfs/dbraw/zinc/32/68/18/353326818.db2.gz VWTYYNOEEAMVKJ-ZETCQYMHSA-N 0 0 214.671 3.251 10 30 BGEERN C=CC[C@@H](C)Nc1ncc(Cl)cc1F ZINC000129651612 355776387 /nfs/dbraw/zinc/77/63/87/355776387.db2.gz VWTYYNOEEAMVKJ-SSDOTTSWSA-N 0 0 214.671 3.251 10 30 BGEERN C=C(Cl)CNc1ncc(Cl)cc1F ZINC000129651844 355776215 /nfs/dbraw/zinc/77/62/15/355776215.db2.gz LZTIBPMKRNDSJI-UHFFFAOYSA-N 0 0 221.062 3.039 10 30 BGEERN CC1(C)CC[C@@](C#N)(NCc2ccccc2)C1 ZINC000129683362 355870674 /nfs/dbraw/zinc/87/06/74/355870674.db2.gz PGWJCKDZWDABPH-OAHLLOKOSA-N 0 0 228.339 3.249 10 30 BGEERN CC1(C)CC[C@](C#N)(NCc2ccccc2)C1 ZINC000129683568 355870808 /nfs/dbraw/zinc/87/08/08/355870808.db2.gz PGWJCKDZWDABPH-HNNXBMFYSA-N 0 0 228.339 3.249 10 30 BGEERN COc1ccc(C(=O)C=C(C)C)cc1C ZINC000129843041 356984718 /nfs/dbraw/zinc/98/47/18/356984718.db2.gz ZHHKYSQEEGNPFN-UHFFFAOYSA-N 0 0 204.269 3.153 10 30 BGEERN C[C@H](Nc1cccnc1C#N)c1cccs1 ZINC000129876996 357006876 /nfs/dbraw/zinc/00/68/76/357006876.db2.gz KDERHGPALPDEMA-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1cccnc1C#N)c1cccs1 ZINC000129877235 357007306 /nfs/dbraw/zinc/00/73/06/357007306.db2.gz KDERHGPALPDEMA-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN COc1cc(C#N)ccc1N[C@H](C)CC(C)C ZINC000129972845 357089013 /nfs/dbraw/zinc/08/90/13/357089013.db2.gz UYUQYVSZIURKIL-LLVKDONJSA-N 0 0 232.327 3.413 10 30 BGEERN COc1cc(C#N)ccc1N[C@@H](C)CC(C)C ZINC000129973074 357098651 /nfs/dbraw/zinc/09/86/51/357098651.db2.gz UYUQYVSZIURKIL-NSHDSACASA-N 0 0 232.327 3.413 10 30 BGEERN N#Cc1ncccc1N[C@H]1CCCc2ccccc21 ZINC000129982282 181171770 /nfs/dbraw/zinc/17/17/70/181171770.db2.gz YFSNRINYCPFSHF-AWEZNQCLSA-N 0 0 249.317 3.443 10 30 BGEERN CC(C)(C)CC[NH2+][C@H]1CCCC[C@H]1C#N ZINC000130003044 357137857 /nfs/dbraw/zinc/13/78/57/357137857.db2.gz PWTWYDAIBOTFAX-RYUDHWBXSA-N 0 0 208.349 3.095 10 30 BGEERN C#C[C@H](NCC)c1cccc(Cl)c1Cl ZINC000130230203 358967692 /nfs/dbraw/zinc/96/76/92/358967692.db2.gz YTTZSXAQSPTWTF-JTQLQIEISA-N 0 0 228.122 3.277 10 30 BGEERN C#C[C@@H](NCC)c1cccc(Cl)c1Cl ZINC000130230466 358967463 /nfs/dbraw/zinc/96/74/63/358967463.db2.gz YTTZSXAQSPTWTF-SNVBAGLBSA-N 0 0 228.122 3.277 10 30 BGEERN CCC(CC)C[NH2+][C@@H]1CCCC[C@@H]1C#N ZINC000130326137 344220235 /nfs/dbraw/zinc/22/02/35/344220235.db2.gz ZOQPEVCOZZOGGM-CHWSQXEVSA-N 0 0 208.349 3.095 10 30 BGEERN COc1ccc(C#N)c(NCc2ccccc2)c1 ZINC000130396593 359747082 /nfs/dbraw/zinc/74/70/82/359747082.db2.gz XWAMLVWLQQMZEW-UHFFFAOYSA-N 0 0 238.290 3.179 10 30 BGEERN C#CCCCCNc1cc(C)nc(C(C)C)n1 ZINC000130514887 353353662 /nfs/dbraw/zinc/35/36/62/353353662.db2.gz FNCWMMHEVOHULA-UHFFFAOYSA-N 0 0 231.343 3.124 10 30 BGEERN C=C(Br)CNc1nc(C)c(C)s1 ZINC000130592439 363410722 /nfs/dbraw/zinc/41/07/22/363410722.db2.gz CUKJDNANJHFQPN-UHFFFAOYSA-N 0 0 247.161 3.080 10 30 BGEERN C#Cc1cc(Cl)ccc1Br ZINC000130597648 386175970 /nfs/dbraw/zinc/17/59/70/386175970.db2.gz AHFMLXQDHGQYDZ-UHFFFAOYSA-N 0 0 215.477 3.084 10 30 BGEERN C#Cc1ccc(Cl)c(Br)c1 ZINC000130598754 353358066 /nfs/dbraw/zinc/35/80/66/353358066.db2.gz HGMUMCZIRJAJRP-UHFFFAOYSA-N 0 0 215.477 3.084 10 30 BGEERN C=C[C@H](C)Nc1snc2ccccc21 ZINC000130623902 363805576 /nfs/dbraw/zinc/80/55/76/363805576.db2.gz GAZANAUYDMQMNE-QMMMGPOBSA-N 0 0 204.298 3.283 10 30 BGEERN C=C[C@@H](C)Nc1snc2ccccc21 ZINC000130624096 363819692 /nfs/dbraw/zinc/81/96/92/363819692.db2.gz GAZANAUYDMQMNE-MRVPVSSYSA-N 0 0 204.298 3.283 10 30 BGEERN CC(C)(C)Sc1cc(C#N)ccc1N ZINC000130628654 363847472 /nfs/dbraw/zinc/84/74/72/363847472.db2.gz GJHNXZMREVVRKF-UHFFFAOYSA-N 0 0 206.314 3.031 10 30 BGEERN CC[C@@H](C#N)Oc1cccc(Cl)c1F ZINC000130657631 363895630 /nfs/dbraw/zinc/89/56/30/363895630.db2.gz XWPPDQBFCXAWRZ-ZETCQYMHSA-N 0 0 213.639 3.160 10 30 BGEERN CC[C@H](C#N)Oc1cccc(Cl)c1F ZINC000130657824 363895440 /nfs/dbraw/zinc/89/54/40/363895440.db2.gz XWPPDQBFCXAWRZ-SSDOTTSWSA-N 0 0 213.639 3.160 10 30 BGEERN N#Cc1ncccc1Sc1cccs1 ZINC000130894570 345289068 /nfs/dbraw/zinc/28/90/68/345289068.db2.gz BWAQSNJCCGCSPD-UHFFFAOYSA-N 0 0 218.306 3.166 10 30 BGEERN Cc1ccccc1[C@@H](C)Nc1cccnc1C#N ZINC000130984832 370591622 /nfs/dbraw/zinc/59/16/22/370591622.db2.gz IYHOXQCYOPIWKK-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccccc1[C@H](C)Nc1cccnc1C#N ZINC000130985048 370591519 /nfs/dbraw/zinc/59/15/19/370591519.db2.gz IYHOXQCYOPIWKK-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1coc2ccccc12 ZINC000130985151 358655455 /nfs/dbraw/zinc/65/54/55/358655455.db2.gz ISWPDQUARSQJIZ-BXUZGUMPSA-N 0 0 240.306 3.215 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1coc2ccccc12 ZINC000130985323 358655654 /nfs/dbraw/zinc/65/56/54/358655654.db2.gz ISWPDQUARSQJIZ-RISCZKNCSA-N 0 0 240.306 3.215 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1coc2ccccc12 ZINC000130985525 358655626 /nfs/dbraw/zinc/65/56/26/358655626.db2.gz ISWPDQUARSQJIZ-SMDDNHRTSA-N 0 0 240.306 3.215 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1coc2ccccc12 ZINC000130985726 358655614 /nfs/dbraw/zinc/65/56/14/358655614.db2.gz ISWPDQUARSQJIZ-FZMZJTMJSA-N 0 0 240.306 3.215 10 30 BGEERN Cc1ccc([C@H](C)Nc2nccc(C)c2C#N)o1 ZINC000131096183 388837398 /nfs/dbraw/zinc/83/73/98/388837398.db2.gz HTNWATJXCCCXBL-NSHDSACASA-N 0 0 241.294 3.336 10 30 BGEERN Cc1ccc([C@@H](C)Nc2nccc(C)c2C#N)o1 ZINC000131096409 178850701 /nfs/dbraw/zinc/85/07/01/178850701.db2.gz HTNWATJXCCCXBL-LLVKDONJSA-N 0 0 241.294 3.336 10 30 BGEERN Cc1cc(NCC2(C3CC3)CC2)c(C#N)c(C)n1 ZINC000131217811 178156758 /nfs/dbraw/zinc/15/67/58/178156758.db2.gz ASWWIRFHIISNNT-UHFFFAOYSA-N 0 0 241.338 3.172 10 30 BGEERN N#Cc1ccc(NCC2(C3CC3)CC2)c(F)c1 ZINC000131223627 181120683 /nfs/dbraw/zinc/12/06/83/181120683.db2.gz XBEQYYQURAKMML-UHFFFAOYSA-N 0 0 230.286 3.299 10 30 BGEERN N#Cc1ccc(NCC2(C3CC3)CC2)cc1 ZINC000131236321 181120597 /nfs/dbraw/zinc/12/05/97/181120597.db2.gz LEISCPDMVMWVJB-UHFFFAOYSA-N 0 0 212.296 3.160 10 30 BGEERN N#Cc1cc(F)ccc1NCC1(C2CC2)CC1 ZINC000131250089 181088199 /nfs/dbraw/zinc/08/81/99/181088199.db2.gz PLJBWQPIRPGIBR-UHFFFAOYSA-N 0 0 230.286 3.299 10 30 BGEERN C=C(C)[C@H]([NH3+])c1cc(Br)ccc1C ZINC000131492555 371610771 /nfs/dbraw/zinc/61/07/71/371610771.db2.gz UELOROZMDUKYOF-NSHDSACASA-N 0 0 240.144 3.333 10 30 BGEERN N#Cc1ccc(NCCCCC(F)(F)F)nc1 ZINC000131544625 181120163 /nfs/dbraw/zinc/12/01/63/181120163.db2.gz DGAPRSZRGJXTMY-UHFFFAOYSA-N 0 0 243.232 3.098 10 30 BGEERN Cc1cccc(N[C@@H](C)C#N)c1Br ZINC000131578864 371627510 /nfs/dbraw/zinc/62/75/10/371627510.db2.gz UTEKCBADGVMYSJ-QMMMGPOBSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1cccc(N[C@H](C)C#N)c1Br ZINC000131579054 371627136 /nfs/dbraw/zinc/62/71/36/371627136.db2.gz UTEKCBADGVMYSJ-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN N#Cc1cccnc1NCCCCC(F)(F)F ZINC000131611792 181152330 /nfs/dbraw/zinc/15/23/30/181152330.db2.gz UEHIRVMMONBANA-UHFFFAOYSA-N 0 0 243.232 3.098 10 30 BGEERN CC=CC(=O)c1cc2cc(F)ccc2o1 ZINC000131672296 371646929 /nfs/dbraw/zinc/64/69/29/371646929.db2.gz JNYAWGKAGGHEQI-UHFFFAOYSA-N 0 0 204.200 3.331 10 30 BGEERN CC[C@@H](C#N)Nc1ccc(F)c(Cl)c1 ZINC000131683436 371650272 /nfs/dbraw/zinc/65/02/72/371650272.db2.gz NSBLZFRXLSOUNU-ZETCQYMHSA-N 0 0 212.655 3.193 10 30 BGEERN CC[C@H](C#N)Nc1ccc(F)c(Cl)c1 ZINC000131683618 371650574 /nfs/dbraw/zinc/65/05/74/371650574.db2.gz NSBLZFRXLSOUNU-SSDOTTSWSA-N 0 0 212.655 3.193 10 30 BGEERN N#Cc1cc(Oc2cccc(F)c2F)ccc1N ZINC000131697898 343184373 /nfs/dbraw/zinc/18/43/73/343184373.db2.gz FGSRZHXHJOWVOH-UHFFFAOYSA-N 0 0 246.216 3.211 10 30 BGEERN N#Cc1cc(Sc2ccc(F)cc2)ccc1N ZINC000131727762 371660584 /nfs/dbraw/zinc/66/05/84/371660584.db2.gz LTMBDQBKDZGPAB-UHFFFAOYSA-N 0 0 244.294 3.431 10 30 BGEERN N#CC(F)(F)c1c(F)cccc1Cl ZINC000131729126 371661867 /nfs/dbraw/zinc/66/18/67/371661867.db2.gz MVMRMMCOPBLLCH-UHFFFAOYSA-N 0 0 205.566 3.094 10 30 BGEERN Cc1cccc(C(=O)C2=CCCC2)c1F ZINC000131730560 371662823 /nfs/dbraw/zinc/66/28/23/371662823.db2.gz XZQHPQMPVMLWJB-UHFFFAOYSA-N 0 0 204.244 3.427 10 30 BGEERN N#CC(F)(F)c1ccc(F)cc1Cl ZINC000131733276 371663677 /nfs/dbraw/zinc/66/36/77/371663677.db2.gz ZFYBNXNPNUDTQN-UHFFFAOYSA-N 0 0 205.566 3.094 10 30 BGEERN N#CC(F)(F)Sc1ccc(F)cc1 ZINC000131736298 371664783 /nfs/dbraw/zinc/66/47/83/371664783.db2.gz RQQJERZOUZAMNR-UHFFFAOYSA-N 0 0 203.188 3.034 10 30 BGEERN N#CC(F)(F)c1cccc(Cl)c1F ZINC000131738702 371663779 /nfs/dbraw/zinc/66/37/79/371663779.db2.gz BXJGAFOZAODBNK-UHFFFAOYSA-N 0 0 205.566 3.094 10 30 BGEERN Cc1cccc(NCCC#N)c1Br ZINC000131750997 371665980 /nfs/dbraw/zinc/66/59/80/371665980.db2.gz DNLQTWLNPRSFHF-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN CC[C@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)C(C)C ZINC000131757235 191017006 /nfs/dbraw/zinc/01/70/06/191017006.db2.gz BFHWFPQFIZDRNH-LBPRGKRZSA-N 0 0 247.298 3.313 10 30 BGEERN CC[C@@H](Nc1ccc([N+](=O)[O-])c(C#N)c1)C(C)C ZINC000131757472 191017145 /nfs/dbraw/zinc/01/71/45/191017145.db2.gz BFHWFPQFIZDRNH-GFCCVEGCSA-N 0 0 247.298 3.313 10 30 BGEERN C[C@H](S)c1ccc(Br)o1 ZINC000131808239 371682863 /nfs/dbraw/zinc/68/28/63/371682863.db2.gz YVAQLZQYQMRJOO-BYPYZUCNSA-N 0 0 207.092 3.033 10 30 BGEERN C[C@@H](S)c1ccc(Br)o1 ZINC000131808482 371683712 /nfs/dbraw/zinc/68/37/12/371683712.db2.gz YVAQLZQYQMRJOO-SCSAIBSYSA-N 0 0 207.092 3.033 10 30 BGEERN N#Cc1c(N)c(Cl)cc(Cl)c1Cl ZINC000131839144 371691907 /nfs/dbraw/zinc/69/19/07/371691907.db2.gz WUNGUQVJEBKKHF-UHFFFAOYSA-N 0 0 221.474 3.101 10 30 BGEERN CC[C@@H](C)Sc1cc(C)c(N)c(C#N)c1 ZINC000131850422 371697213 /nfs/dbraw/zinc/69/72/13/371697213.db2.gz RQXWHMUAEFUPHV-SECBINFHSA-N 0 0 220.341 3.340 10 30 BGEERN CC[C@H](C)Sc1cc(C)c(N)c(C#N)c1 ZINC000131850658 371696494 /nfs/dbraw/zinc/69/64/94/371696494.db2.gz RQXWHMUAEFUPHV-VIFPVBQESA-N 0 0 220.341 3.340 10 30 BGEERN Cc1cc(F)cc(C(=O)C2=CCCC2)c1 ZINC000131854918 371698956 /nfs/dbraw/zinc/69/89/56/371698956.db2.gz YGFSSYZCZPUOTH-UHFFFAOYSA-N 0 0 204.244 3.427 10 30 BGEERN CC(C)Sc1ccc(Cl)c(C#N)c1N ZINC000131858897 371698775 /nfs/dbraw/zinc/69/87/75/371698775.db2.gz WJMCYBCMRAFWHK-UHFFFAOYSA-N 0 0 226.732 3.294 10 30 BGEERN CC(C)(C)SCc1cccc(N)c1C#N ZINC000131863748 371700702 /nfs/dbraw/zinc/70/07/02/371700702.db2.gz ONLXRBLALWXZIT-UHFFFAOYSA-N 0 0 220.341 3.172 10 30 BGEERN C[C@H](Nc1ccc(C#N)nc1)c1cccs1 ZINC000131884056 358698449 /nfs/dbraw/zinc/69/84/49/358698449.db2.gz KFRHCKGTMBRTTI-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1ccc(C#N)nc1)c1cccs1 ZINC000131884273 371704651 /nfs/dbraw/zinc/70/46/51/371704651.db2.gz KFRHCKGTMBRTTI-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN CC(=O)C=C(C)c1ccc(Br)o1 ZINC000131907064 353376692 /nfs/dbraw/zinc/37/66/92/353376692.db2.gz HFGLYWAKNXRFAC-WAYWQWQTSA-N 0 0 229.073 3.034 10 30 BGEERN CC(C)CCCCNc1ccc(C#N)nc1 ZINC000131911893 388353018 /nfs/dbraw/zinc/35/30/18/388353018.db2.gz JQRHOPLCJDQZBQ-UHFFFAOYSA-N 0 0 217.316 3.191 10 30 BGEERN CC(C)(C)OC(=O)Nc1ccc(F)cc1C#N ZINC000131912503 371709722 /nfs/dbraw/zinc/70/97/22/371709722.db2.gz XEQZVRNVRCVIPU-UHFFFAOYSA-N 0 0 236.246 3.044 10 30 BGEERN C#CCNc1cc(Cl)c(C)cc1Cl ZINC000132027787 371742702 /nfs/dbraw/zinc/74/27/02/371742702.db2.gz HLJUVPYBHBQIRX-UHFFFAOYSA-N 0 0 214.095 3.347 10 30 BGEERN Fc1ccc(CS)cc1C(F)(F)F ZINC000132446321 371824642 /nfs/dbraw/zinc/82/46/42/371824642.db2.gz RCHFXWYHSSFTCA-UHFFFAOYSA-N 0 0 210.195 3.274 10 30 BGEERN Cc1cc(NCc2ccccc2)ccc1C#N ZINC000132599186 371869277 /nfs/dbraw/zinc/86/92/77/371869277.db2.gz XBJAZOBONIMZHI-UHFFFAOYSA-N 0 0 222.291 3.479 10 30 BGEERN CC(C)Nc1ccc(Br)cc1C#N ZINC000132686301 388367268 /nfs/dbraw/zinc/36/72/68/388367268.db2.gz LPOZQJIGCFUABN-UHFFFAOYSA-N 0 0 239.116 3.141 10 30 BGEERN CCCNc1ccc(Br)cc1C#N ZINC000132687188 388366753 /nfs/dbraw/zinc/36/67/53/388366753.db2.gz XIOWOJIUDDNCBN-UHFFFAOYSA-N 0 0 239.116 3.143 10 30 BGEERN Cc1cc(N[C@@H]2CC[C@H](C)C2)c(C#N)c(C)n1 ZINC000132725484 178182116 /nfs/dbraw/zinc/18/21/16/178182116.db2.gz AWAUOUHDWXACON-JOYOIKCWSA-N 0 0 229.327 3.171 10 30 BGEERN Cc1cc(N[C@H]2CC[C@H](C)C2)c(C#N)c(C)n1 ZINC000132725703 178191105 /nfs/dbraw/zinc/19/11/05/178191105.db2.gz AWAUOUHDWXACON-CABZTGNLSA-N 0 0 229.327 3.171 10 30 BGEERN Cc1cc(N[C@@H]2CC[C@@H](C)C2)c(C#N)c(C)n1 ZINC000132725951 178182803 /nfs/dbraw/zinc/18/28/03/178182803.db2.gz AWAUOUHDWXACON-BXKDBHETSA-N 0 0 229.327 3.171 10 30 BGEERN Cc1cc(N[C@H]2CC[C@@H](C)C2)c(C#N)c(C)n1 ZINC000132726154 178189906 /nfs/dbraw/zinc/18/99/06/178189906.db2.gz AWAUOUHDWXACON-SKDRFNHKSA-N 0 0 229.327 3.171 10 30 BGEERN C=CCNC(=O)N[C@H]1CC[C@@H](C)c2ccccc21 ZINC000132824818 353389316 /nfs/dbraw/zinc/38/93/16/353389316.db2.gz XRQHSPYOCRYAAG-RISCZKNCSA-N 0 0 244.338 3.110 10 30 BGEERN C=CCNC(=O)N[C@H]1CC[C@H](C)c2ccccc21 ZINC000132825038 353389233 /nfs/dbraw/zinc/38/92/33/353389233.db2.gz XRQHSPYOCRYAAG-FZMZJTMJSA-N 0 0 244.338 3.110 10 30 BGEERN C=CCNC(=O)N[C@@H]1CC[C@@H](C)c2ccccc21 ZINC000132825280 353388177 /nfs/dbraw/zinc/38/81/77/353388177.db2.gz XRQHSPYOCRYAAG-BXUZGUMPSA-N 0 0 244.338 3.110 10 30 BGEERN C=CCNC(=O)N[C@@H]1CC[C@H](C)c2ccccc21 ZINC000132825492 353389081 /nfs/dbraw/zinc/38/90/81/353389081.db2.gz XRQHSPYOCRYAAG-SMDDNHRTSA-N 0 0 244.338 3.110 10 30 BGEERN Cc1occc1Sc1nnc(C)c(C)c1C#N ZINC000133045833 187360083 /nfs/dbraw/zinc/36/00/83/187360083.db2.gz NDKNHANHMBRIOZ-UHFFFAOYSA-N 0 0 245.307 3.018 10 30 BGEERN Cc1occc1Sc1cccc(C#N)n1 ZINC000133050439 388376739 /nfs/dbraw/zinc/37/67/39/388376739.db2.gz MFMLDHSXQVPFKN-UHFFFAOYSA-N 0 0 216.265 3.006 10 30 BGEERN C#CCC(=O)c1ccc(Cl)c(Cl)c1 ZINC000133076728 371984153 /nfs/dbraw/zinc/98/41/53/371984153.db2.gz VMDOUQBNSHURRS-UHFFFAOYSA-N 0 0 213.063 3.199 10 30 BGEERN CC#CC[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000133100746 398322189 /nfs/dbraw/zinc/32/21/89/398322189.db2.gz KFGCSFGJFMXKCZ-LLVKDONJSA-N 0 0 229.106 3.440 10 30 BGEERN C#CC[C@H]([NH2+]C)c1ccc(Cl)c(Cl)c1 ZINC000133188806 388379933 /nfs/dbraw/zinc/37/99/33/388379933.db2.gz DSKHQDXULSRYQP-NSHDSACASA-N 0 0 228.122 3.277 10 30 BGEERN C#CC[C@@H]([NH2+]C)c1ccc(Cl)c(Cl)c1 ZINC000133188994 388380340 /nfs/dbraw/zinc/38/03/40/388380340.db2.gz DSKHQDXULSRYQP-LLVKDONJSA-N 0 0 228.122 3.277 10 30 BGEERN C=CCN(CC=C)C(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000133355781 372029328 /nfs/dbraw/zinc/02/93/28/372029328.db2.gz BXZLDNYDMSEZNS-HUUCEWRRSA-N 0 0 247.382 3.403 10 30 BGEERN C=CCN(CC=C)C(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000133355978 372029337 /nfs/dbraw/zinc/02/93/37/372029337.db2.gz BXZLDNYDMSEZNS-CABCVRRESA-N 0 0 247.382 3.403 10 30 BGEERN C=CCN(CC=C)C(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000133356196 372028976 /nfs/dbraw/zinc/02/89/76/372028976.db2.gz BXZLDNYDMSEZNS-LSDHHAIUSA-N 0 0 247.382 3.403 10 30 BGEERN C=CCN(CC=C)C(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000133356372 372030112 /nfs/dbraw/zinc/03/01/12/372030112.db2.gz BXZLDNYDMSEZNS-GJZGRUSLSA-N 0 0 247.382 3.403 10 30 BGEERN C=C(Cl)CNc1ncccc1Br ZINC000133593186 353422007 /nfs/dbraw/zinc/42/20/07/353422007.db2.gz XIVAGGZWJLXRBQ-UHFFFAOYSA-N 0 0 247.523 3.009 10 30 BGEERN CC[C@H](Nc1nccc(C)c1C#N)C(C)C ZINC000133721519 372094929 /nfs/dbraw/zinc/09/49/29/372094929.db2.gz CKFQFFCAAYFDBP-LBPRGKRZSA-N 0 0 217.316 3.108 10 30 BGEERN CC[C@@H](Nc1nccc(C)c1C#N)C(C)C ZINC000133721752 372094650 /nfs/dbraw/zinc/09/46/50/372094650.db2.gz CKFQFFCAAYFDBP-GFCCVEGCSA-N 0 0 217.316 3.108 10 30 BGEERN COc1ccc2nc(N=[N+]=[N-])sc2c1 ZINC000133989282 372145195 /nfs/dbraw/zinc/14/51/95/372145195.db2.gz UISUSONNTUJEDL-UHFFFAOYSA-N 0 0 206.230 3.247 10 30 BGEERN COc1cccc2sc(N=[N+]=[N-])nc21 ZINC000133990387 372145805 /nfs/dbraw/zinc/14/58/05/372145805.db2.gz JXLDPDWLMFSHHP-UHFFFAOYSA-N 0 0 206.230 3.247 10 30 BGEERN N#Cc1ccc(Oc2ccc(C=O)cc2)cc1F ZINC000134048974 372151356 /nfs/dbraw/zinc/15/13/56/372151356.db2.gz HDOLDASCMZHPOU-UHFFFAOYSA-N 0 0 241.221 3.302 10 30 BGEERN C=CC(=O)c1ccc(Cl)c(Br)c1 ZINC000134164587 372172777 /nfs/dbraw/zinc/17/27/77/372172777.db2.gz GYEDWCMORBKDHU-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN CC[C@@H](C#N)Oc1ccc(Cl)c(F)c1 ZINC000134371638 372200728 /nfs/dbraw/zinc/20/07/28/372200728.db2.gz HBEPSFXZQIFDHK-ZETCQYMHSA-N 0 0 213.639 3.160 10 30 BGEERN CC[C@H](C#N)Oc1ccc(Cl)c(F)c1 ZINC000134371653 345410573 /nfs/dbraw/zinc/41/05/73/345410573.db2.gz HBEPSFXZQIFDHK-SSDOTTSWSA-N 0 0 213.639 3.160 10 30 BGEERN CC(C)c1cc(Br)cc(C#N)c1N ZINC000134735337 345420786 /nfs/dbraw/zinc/42/07/86/345420786.db2.gz NNYGKCMQYXBZHN-UHFFFAOYSA-N 0 0 239.116 3.026 10 30 BGEERN C=C[C@](C)(CC)C(=O)Nc1ccccc1OC ZINC000134850179 325379335 /nfs/dbraw/zinc/37/93/35/325379335.db2.gz WZKBVHCDRNYXGQ-CQSZACIVSA-N 0 0 233.311 3.236 10 30 BGEERN C=C[C@@](C)(CC)C(=O)Nc1ccccc1OC ZINC000134850192 325379344 /nfs/dbraw/zinc/37/93/44/325379344.db2.gz WZKBVHCDRNYXGQ-AWEZNQCLSA-N 0 0 233.311 3.236 10 30 BGEERN Cc1ccc(Br)c(N[C@@H](C)C#N)c1 ZINC000134862148 342905061 /nfs/dbraw/zinc/90/50/61/342905061.db2.gz YVCHOLVEKLQJLY-QMMMGPOBSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1ccc(Br)c(N[C@H](C)C#N)c1 ZINC000134862166 342904978 /nfs/dbraw/zinc/90/49/78/342904978.db2.gz YVCHOLVEKLQJLY-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1ccc(Br)c(NCCC#N)c1 ZINC000134862909 342904952 /nfs/dbraw/zinc/90/49/52/342904952.db2.gz GBYFPROEXFPYDS-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN C=C[C@](C)(CC)C(=O)N[C@@H](C)c1ccc(C)o1 ZINC000134920390 353516277 /nfs/dbraw/zinc/51/62/77/353516277.db2.gz JODTXYMXXJDXOQ-SMDDNHRTSA-N 0 0 235.327 3.368 10 30 BGEERN C=C[C@@](C)(CC)C(=O)N[C@@H](C)c1ccc(C)o1 ZINC000134920409 353516915 /nfs/dbraw/zinc/51/69/15/353516915.db2.gz JODTXYMXXJDXOQ-FZMZJTMJSA-N 0 0 235.327 3.368 10 30 BGEERN C=C[C@](C)(CC)C(=O)N[C@H](C)c1ccc(C)o1 ZINC000134920423 353516960 /nfs/dbraw/zinc/51/69/60/353516960.db2.gz JODTXYMXXJDXOQ-BXUZGUMPSA-N 0 0 235.327 3.368 10 30 BGEERN C=C[C@@](C)(CC)C(=O)N[C@H](C)c1ccc(C)o1 ZINC000134920439 353515614 /nfs/dbraw/zinc/51/56/14/353515614.db2.gz JODTXYMXXJDXOQ-RISCZKNCSA-N 0 0 235.327 3.368 10 30 BGEERN Nc1ccc(C(=O)C2=CCCC2)cc1Cl ZINC000135068376 343709776 /nfs/dbraw/zinc/70/97/76/343709776.db2.gz CLELRVXTSJWNKL-UHFFFAOYSA-N 0 0 221.687 3.215 10 30 BGEERN Cc1ccnc(Oc2ccc(F)cc2)c1C#N ZINC000135090320 343927058 /nfs/dbraw/zinc/92/70/58/343927058.db2.gz WXFCTGGIKWBBAO-UHFFFAOYSA-N 0 0 228.226 3.193 10 30 BGEERN N#Cc1ccc(N2CC[C@H]3CCCC[C@@H]32)c(F)c1 ZINC000135150907 181116239 /nfs/dbraw/zinc/11/62/39/181116239.db2.gz JPPSMJWPCYRTAI-OCCSQVGLSA-N 0 0 244.313 3.466 10 30 BGEERN C#C[C@H](C)Nc1cc(Cl)ccc1Cl ZINC000135159476 353528093 /nfs/dbraw/zinc/52/80/93/353528093.db2.gz RFXXOXPDURUFPC-ZETCQYMHSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@@H](C)Nc1cc(Cl)ccc1Cl ZINC000135159495 343954737 /nfs/dbraw/zinc/95/47/37/343954737.db2.gz RFXXOXPDURUFPC-SSDOTTSWSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@H](C)Nc1ccc(C)cc1Br ZINC000135159734 343954657 /nfs/dbraw/zinc/95/46/57/343954657.db2.gz SXSKQOUPIZDBMZ-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@@H](C)Nc1ccc(C)cc1Br ZINC000135159754 343954652 /nfs/dbraw/zinc/95/46/52/343954652.db2.gz SXSKQOUPIZDBMZ-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1ccc(Cl)cc1Cl ZINC000135160369 343954914 /nfs/dbraw/zinc/95/49/14/343954914.db2.gz AYIOITTXLVKKFG-ZETCQYMHSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@@H](C)Nc1ccc(Cl)cc1Cl ZINC000135160385 343954755 /nfs/dbraw/zinc/95/47/55/343954755.db2.gz AYIOITTXLVKKFG-SSDOTTSWSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@H](C)Nc1ccc(Br)cc1C ZINC000135160412 343954834 /nfs/dbraw/zinc/95/48/34/343954834.db2.gz ILSBBKYJYXQGCR-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@@H](C)Nc1ccc(Br)cc1C ZINC000135160431 343954954 /nfs/dbraw/zinc/95/49/54/343954954.db2.gz ILSBBKYJYXQGCR-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1ccc(Br)cc1F ZINC000135161018 343954844 /nfs/dbraw/zinc/95/48/44/343954844.db2.gz VVGBAJUGTYSVDD-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@@H](C)Nc1ccc(Br)cc1F ZINC000135161037 343954881 /nfs/dbraw/zinc/95/48/81/343954881.db2.gz VVGBAJUGTYSVDD-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@H](C)Nc1cc(Cl)cc(Cl)c1 ZINC000135161426 343954912 /nfs/dbraw/zinc/95/49/12/343954912.db2.gz AIFVTNSTDCATEC-ZETCQYMHSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@@H](C)Nc1cc(Cl)cc(Cl)c1 ZINC000135161446 343954863 /nfs/dbraw/zinc/95/48/63/343954863.db2.gz AIFVTNSTDCATEC-SSDOTTSWSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@H](C)Nc1ccc(Cl)c(Cl)c1 ZINC000135161799 343954925 /nfs/dbraw/zinc/95/49/25/343954925.db2.gz AUFMXBGPMRPJIK-ZETCQYMHSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@@H](C)Nc1ccc(Cl)c(Cl)c1 ZINC000135161820 353541230 /nfs/dbraw/zinc/54/12/30/353541230.db2.gz AUFMXBGPMRPJIK-SSDOTTSWSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@H](C)Nc1cccc(Cl)c1Cl ZINC000135164577 343959113 /nfs/dbraw/zinc/95/91/13/343959113.db2.gz YLTZCMMHERVACF-ZETCQYMHSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@@H](C)Nc1cccc(Cl)c1Cl ZINC000135164599 343959195 /nfs/dbraw/zinc/95/91/95/343959195.db2.gz YLTZCMMHERVACF-SSDOTTSWSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@H](C)Nc1ccc(F)cc1Br ZINC000135164761 343959261 /nfs/dbraw/zinc/95/92/61/343959261.db2.gz OYQJGHBIMCXLME-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@@H](C)Nc1ccc(F)cc1Br ZINC000135164775 353541414 /nfs/dbraw/zinc/54/14/14/353541414.db2.gz OYQJGHBIMCXLME-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@H](C)Nc1cc(Br)ccc1F ZINC000135166816 343959083 /nfs/dbraw/zinc/95/90/83/343959083.db2.gz VZAXRGLBBVDVMH-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@@H](C)Nc1cc(Br)ccc1F ZINC000135166835 343959192 /nfs/dbraw/zinc/95/91/92/343959192.db2.gz VZAXRGLBBVDVMH-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@H](C)Nc1cc(Br)ccc1C ZINC000135167134 343959248 /nfs/dbraw/zinc/95/92/48/343959248.db2.gz NAJJATUWJTXHOT-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@@H](C)Nc1cc(Br)ccc1C ZINC000135167150 343959391 /nfs/dbraw/zinc/95/93/91/343959391.db2.gz NAJJATUWJTXHOT-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1ccc(C)c(Br)c1 ZINC000135169899 343959967 /nfs/dbraw/zinc/95/99/67/343959967.db2.gz JRBYARUVIFNHPR-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@@H](C)Nc1ccc(C)c(Br)c1 ZINC000135169917 343959991 /nfs/dbraw/zinc/95/99/91/343959991.db2.gz JRBYARUVIFNHPR-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1ccc(Br)c(F)c1 ZINC000135170859 343959750 /nfs/dbraw/zinc/95/97/50/343959750.db2.gz WKHSLXRBFJKGER-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@@H](C)Nc1ccc(Br)c(F)c1 ZINC000135170881 343959853 /nfs/dbraw/zinc/95/98/53/343959853.db2.gz WKHSLXRBFJKGER-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@H](C)Nc1c(Cl)cccc1Cl ZINC000135171094 353540887 /nfs/dbraw/zinc/54/08/87/353540887.db2.gz VZMVWKQKUNLBBJ-ZETCQYMHSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@@H](C)Nc1c(Cl)cccc1Cl ZINC000135171114 343959826 /nfs/dbraw/zinc/95/98/26/343959826.db2.gz VZMVWKQKUNLBBJ-SSDOTTSWSA-N 0 0 214.095 3.427 10 30 BGEERN C#C[C@H](C)Nc1cc(C)ccc1Br ZINC000135172500 343960455 /nfs/dbraw/zinc/96/04/55/343960455.db2.gz KIQKHQKMNZVZFA-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@@H](C)Nc1cc(C)ccc1Br ZINC000135172520 343959299 /nfs/dbraw/zinc/95/92/99/343959299.db2.gz KIQKHQKMNZVZFA-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1ccc(F)c(Br)c1 ZINC000135172995 343960891 /nfs/dbraw/zinc/96/08/91/343960891.db2.gz ABRCBNYJPBIEBB-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@@H](C)Nc1ccc(F)c(Br)c1 ZINC000135173021 343961248 /nfs/dbraw/zinc/96/12/48/343961248.db2.gz ABRCBNYJPBIEBB-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN CC[C@@H](C)Sc1nccc(C)c1C#N ZINC000135178831 384169079 /nfs/dbraw/zinc/16/90/79/384169079.db2.gz XMUFBPTVYURKCJ-SECBINFHSA-N 0 0 206.314 3.152 10 30 BGEERN CC[C@H](C)Sc1nccc(C)c1C#N ZINC000135178849 384169485 /nfs/dbraw/zinc/16/94/85/384169485.db2.gz XMUFBPTVYURKCJ-VIFPVBQESA-N 0 0 206.314 3.152 10 30 BGEERN Cc1ccnc(SCC(C)C)c1C#N ZINC000135178999 384168791 /nfs/dbraw/zinc/16/87/91/384168791.db2.gz FAZZUBJBGVGWSF-UHFFFAOYSA-N 0 0 206.314 3.010 10 30 BGEERN N#Cc1ccc(NCc2ccccc2)cc1F ZINC000135231995 343974360 /nfs/dbraw/zinc/97/43/60/343974360.db2.gz OAGGICQHUJEXLT-UHFFFAOYSA-N 0 0 226.254 3.309 10 30 BGEERN CN(Cc1ccccc1)c1ccc(C#N)c(F)c1 ZINC000135232918 398171490 /nfs/dbraw/zinc/17/14/90/398171490.db2.gz RKMCSYOUOVHZKT-UHFFFAOYSA-N 0 0 240.281 3.334 10 30 BGEERN C=C(Br)CNc1c(C)cccc1F ZINC000135239386 343974669 /nfs/dbraw/zinc/97/46/69/343974669.db2.gz UBMTWKQIXHXKJW-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN C/C=C/CCNc1c(C#N)cnc2ccccc21 ZINC000135243881 384196336 /nfs/dbraw/zinc/19/63/36/384196336.db2.gz HETPKWFGWGZVCX-NSCUHMNNSA-N 0 0 237.306 3.485 10 30 BGEERN CO[C@@H]1CCC[C@H](Nc2ccc(F)cc2C#N)C1 ZINC000135291596 384669947 /nfs/dbraw/zinc/66/99/47/384669947.db2.gz VTCJKOLVPNMUKR-QWHCGFSZSA-N 0 0 248.301 3.067 10 30 BGEERN CO[C@H]1CCC[C@H](Nc2ccc(F)cc2C#N)C1 ZINC000135291614 384670034 /nfs/dbraw/zinc/67/00/34/384670034.db2.gz VTCJKOLVPNMUKR-STQMWFEESA-N 0 0 248.301 3.067 10 30 BGEERN CO[C@@H]1CCC[C@@H](Nc2ccc(F)cc2C#N)C1 ZINC000135291632 384668612 /nfs/dbraw/zinc/66/86/12/384668612.db2.gz VTCJKOLVPNMUKR-CHWSQXEVSA-N 0 0 248.301 3.067 10 30 BGEERN CO[C@H]1CCC[C@@H](Nc2ccc(F)cc2C#N)C1 ZINC000135291650 174881117 /nfs/dbraw/zinc/88/11/17/174881117.db2.gz VTCJKOLVPNMUKR-OLZOCXBDSA-N 0 0 248.301 3.067 10 30 BGEERN C=C(Br)COc1ccc(F)c(C)c1 ZINC000135405858 344264667 /nfs/dbraw/zinc/26/46/67/344264667.db2.gz SPAXUHKGKFUIKY-UHFFFAOYSA-N 0 0 245.091 3.422 10 30 BGEERN O=C(C=C1CCCCC1)C1=COCCC1 ZINC000135439284 344275594 /nfs/dbraw/zinc/27/55/94/344275594.db2.gz JQYDWXCGFQLYHS-UHFFFAOYSA-N 0 0 206.285 3.140 10 30 BGEERN C/C=C/CCNc1c(F)cc(C#N)cc1F ZINC000135473494 384726357 /nfs/dbraw/zinc/72/63/57/384726357.db2.gz WQFUNEBSRYKZGY-NSCUHMNNSA-N 0 0 222.238 3.215 10 30 BGEERN C=C(Cl)CNc1ccc(Cl)cc1C#N ZINC000135475764 344461655 /nfs/dbraw/zinc/46/16/55/344461655.db2.gz GVCVTGHSLUVDRW-UHFFFAOYSA-N 0 0 227.094 3.376 10 30 BGEERN C=CCCNc1cccc(Cl)c1C#N ZINC000135539491 344744541 /nfs/dbraw/zinc/74/45/41/344744541.db2.gz GXPJVQUZIWQMPJ-UHFFFAOYSA-N 0 0 206.676 3.200 10 30 BGEERN C=C[C@H](C)Nc1ccc(C#N)cc1Cl ZINC000135556604 344748992 /nfs/dbraw/zinc/74/89/92/344748992.db2.gz FHUHIQFGMYNXSG-QMMMGPOBSA-N 0 0 206.676 3.198 10 30 BGEERN C=C[C@@H](C)Nc1ccc(C#N)cc1Cl ZINC000135556622 344748962 /nfs/dbraw/zinc/74/89/62/344748962.db2.gz FHUHIQFGMYNXSG-MRVPVSSYSA-N 0 0 206.676 3.198 10 30 BGEERN C=C[C@H](C)Nc1ccc(Cl)cc1C#N ZINC000135557010 344748975 /nfs/dbraw/zinc/74/89/75/344748975.db2.gz DUPGIPZHBUVMFV-QMMMGPOBSA-N 0 0 206.676 3.198 10 30 BGEERN C=C[C@@H](C)Nc1ccc(Cl)cc1C#N ZINC000135557038 344748866 /nfs/dbraw/zinc/74/88/66/344748866.db2.gz DUPGIPZHBUVMFV-MRVPVSSYSA-N 0 0 206.676 3.198 10 30 BGEERN C=C[C@H](C)Nc1cccc(Cl)c1C#N ZINC000135557111 344749008 /nfs/dbraw/zinc/74/90/08/344749008.db2.gz KLEJHEWENDYWRX-QMMMGPOBSA-N 0 0 206.676 3.198 10 30 BGEERN C=C[C@@H](C)Nc1cccc(Cl)c1C#N ZINC000135557125 344748747 /nfs/dbraw/zinc/74/87/47/344748747.db2.gz KLEJHEWENDYWRX-MRVPVSSYSA-N 0 0 206.676 3.198 10 30 BGEERN N#Cc1ccc(CNc2ccsc2)s1 ZINC000135562803 344747708 /nfs/dbraw/zinc/74/77/08/344747708.db2.gz RDILBVXNMPRUSF-UHFFFAOYSA-N 0 0 220.322 3.293 10 30 BGEERN CC1(Nc2ccc(Cl)cc2C#N)CC1 ZINC000135572801 344752898 /nfs/dbraw/zinc/75/28/98/344752898.db2.gz YPSPHLWVYPYUSV-UHFFFAOYSA-N 0 0 206.676 3.176 10 30 BGEERN CC1(Nc2cccc(Cl)c2C#N)CC1 ZINC000135572856 344753060 /nfs/dbraw/zinc/75/30/60/344753060.db2.gz HLDSYWIJLZLRCE-UHFFFAOYSA-N 0 0 206.676 3.176 10 30 BGEERN C[C@H](Nc1cnccc1C#N)c1cccs1 ZINC000135592452 134753119 /nfs/dbraw/zinc/75/31/19/134753119.db2.gz KCPBDYLCFAEYPV-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN C[C@@H](Nc1cnccc1C#N)c1cccs1 ZINC000135592469 344769089 /nfs/dbraw/zinc/76/90/89/344769089.db2.gz KCPBDYLCFAEYPV-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN CCC1CCC(Nc2cnccc2C#N)CC1 ZINC000135596897 344784618 /nfs/dbraw/zinc/78/46/18/344784618.db2.gz RACITGZNIXHISN-UHFFFAOYSA-N 0 0 229.327 3.334 10 30 BGEERN Cc1ccccc1[C@@H](C)Nc1cnccc1C#N ZINC000135597707 134753456 /nfs/dbraw/zinc/75/34/56/134753456.db2.gz DDZNUGNMFXTSEX-GFCCVEGCSA-N 0 0 237.306 3.435 10 30 BGEERN Cc1ccccc1[C@H](C)Nc1cnccc1C#N ZINC000135597728 134753535 /nfs/dbraw/zinc/75/35/35/134753535.db2.gz DDZNUGNMFXTSEX-LBPRGKRZSA-N 0 0 237.306 3.435 10 30 BGEERN N#Cc1ccncc1N[C@H]1CCCc2ccccc21 ZINC000135604017 181160569 /nfs/dbraw/zinc/16/05/69/181160569.db2.gz ODKIMKHXAANVMJ-HNNXBMFYSA-N 0 0 249.317 3.443 10 30 BGEERN CC(C)(C)C1=CC(=CNO)C(=O)C(C(C)(C)C)=C1 ZINC000135761325 344883072 /nfs/dbraw/zinc/88/30/72/344883072.db2.gz FGBVENFRTDYCNC-MDZDMXLPSA-N 0 0 249.354 3.377 10 30 BGEERN CC(C)(C)C1=CC(=CNO)C(=O)C(C(C)(C)C)=C1 ZINC000135761358 345454036 /nfs/dbraw/zinc/45/40/36/345454036.db2.gz FGBVENFRTDYCNC-KTKRTIGZSA-N 0 0 249.354 3.377 10 30 BGEERN N#Cc1ccncc1Sc1cccs1 ZINC000135771768 344888538 /nfs/dbraw/zinc/88/85/38/344888538.db2.gz OPQJSTWPHDGFSF-UHFFFAOYSA-N 0 0 218.306 3.166 10 30 BGEERN CCc1ccc([C@H](O)C#Cc2ccccc2)cc1 ZINC000135796944 345790356 /nfs/dbraw/zinc/79/03/56/345790356.db2.gz HPYQBDCENHXEAO-QGZVFWFLSA-N 0 0 236.314 3.334 10 30 BGEERN CCc1ccc([C@@H](O)C#Cc2ccccc2)cc1 ZINC000135796984 345790531 /nfs/dbraw/zinc/79/05/31/345790531.db2.gz HPYQBDCENHXEAO-KRWDZBQOSA-N 0 0 236.314 3.334 10 30 BGEERN N#Cc1ccc(N[C@H]2CCCc3ccccc32)cn1 ZINC000135813146 181126120 /nfs/dbraw/zinc/12/61/20/181126120.db2.gz ITRCXUIETNQLQI-INIZCTEOSA-N 0 0 249.317 3.443 10 30 BGEERN N#C[C@H]1CCC[C@H]1NC(=O)CC1CCCCCC1 ZINC000135824503 358851886 /nfs/dbraw/zinc/85/18/86/358851886.db2.gz PXIOJOQKPDXJEC-ZIAGYGMSSA-N 0 0 248.370 3.155 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NC(=O)CC1CCCCCC1 ZINC000135824541 134755970 /nfs/dbraw/zinc/75/59/70/134755970.db2.gz PXIOJOQKPDXJEC-KGLIPLIRSA-N 0 0 248.370 3.155 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NC(=O)CC1CCCCCC1 ZINC000135824577 358851610 /nfs/dbraw/zinc/85/16/10/358851610.db2.gz PXIOJOQKPDXJEC-UONOGXRCSA-N 0 0 248.370 3.155 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NC(=O)CC1CCCCCC1 ZINC000135824606 358851846 /nfs/dbraw/zinc/85/18/46/358851846.db2.gz PXIOJOQKPDXJEC-KBPBESRZSA-N 0 0 248.370 3.155 10 30 BGEERN CCCCCCCC[C@@H]1COC(=O)O1 ZINC000135960040 345796414 /nfs/dbraw/zinc/79/64/14/345796414.db2.gz XODUKNUDFZMDRF-SNVBAGLBSA-N 0 0 200.278 3.272 10 30 BGEERN CCCCCCCC[C@H]1COC(=O)O1 ZINC000135960071 345794679 /nfs/dbraw/zinc/79/46/79/345794679.db2.gz XODUKNUDFZMDRF-JTQLQIEISA-N 0 0 200.278 3.272 10 30 BGEERN N#Cc1cc(Cc2ccccc2Cl)ccc1N ZINC000136154631 345946638 /nfs/dbraw/zinc/94/66/38/345946638.db2.gz ZZDFSVAUJQNXCZ-UHFFFAOYSA-N 0 0 242.709 3.385 10 30 BGEERN N#C[C@H]1O[C@@H]1c1ccccc1-c1ccccc1 ZINC000136183995 345807842 /nfs/dbraw/zinc/80/78/42/345807842.db2.gz PZKJYJCQRGQSPZ-HUUCEWRRSA-N 0 0 221.259 3.317 10 30 BGEERN CCC1CCC(NC(=O)[C@](C)(C#N)CC)CC1 ZINC000136207708 134767678 /nfs/dbraw/zinc/76/76/78/134767678.db2.gz BVLKJVVMHXCVHG-YIZWMMSDSA-N 0 0 236.359 3.011 10 30 BGEERN CCC1CCC(NC(=O)[C@@](C)(C#N)CC)CC1 ZINC000136207743 358868493 /nfs/dbraw/zinc/86/84/93/358868493.db2.gz BVLKJVVMHXCVHG-ORHYLEIMSA-N 0 0 236.359 3.011 10 30 BGEERN CC[C@@](C)(C#N)C(=O)N[C@@H](C)c1ccccc1C ZINC000136212425 345488959 /nfs/dbraw/zinc/48/89/59/345488959.db2.gz UEJFDGYZBSQNCO-WFASDCNBSA-N 0 0 244.338 3.112 10 30 BGEERN CC[C@](C)(C#N)C(=O)N[C@@H](C)c1ccccc1C ZINC000136212463 345488659 /nfs/dbraw/zinc/48/86/59/345488659.db2.gz UEJFDGYZBSQNCO-SWLSCSKDSA-N 0 0 244.338 3.112 10 30 BGEERN Cc1cc(C(=O)CC#N)cc2ccccc12 ZINC000136301459 345811129 /nfs/dbraw/zinc/81/11/29/345811129.db2.gz LMKPCBAUTGTAOG-UHFFFAOYSA-N 0 0 209.248 3.245 10 30 BGEERN C=CC1(O)c2ccccc2CCc2ccccc21 ZINC000136336357 345812375 /nfs/dbraw/zinc/81/23/75/345812375.db2.gz SFCXNAUHZCZAGE-UHFFFAOYSA-N 0 0 236.314 3.207 10 30 BGEERN COc1ccc2c(c1)oc1ccc(C#N)cc12 ZINC000136500286 345814712 /nfs/dbraw/zinc/81/47/12/345814712.db2.gz NOIXNTCZGNJLDT-UHFFFAOYSA-N 0 0 223.231 3.466 10 30 BGEERN N#Cc1ccc2oc3cc(O)ccc3c2c1 ZINC000136500337 345814927 /nfs/dbraw/zinc/81/49/27/345814927.db2.gz DHRAWIQEGVWMBG-UHFFFAOYSA-N 0 0 209.204 3.163 10 30 BGEERN N#Cc1c(N)cccc1Sc1ccc(F)cc1 ZINC000136515189 345814700 /nfs/dbraw/zinc/81/47/00/345814700.db2.gz SQOBNNSYYYNIDG-UHFFFAOYSA-N 0 0 244.294 3.431 10 30 BGEERN CC(C)(C)OC(=O)CCc1ccc(CC#N)cc1 ZINC000136517717 345814796 /nfs/dbraw/zinc/81/47/96/345814796.db2.gz UMCMYPLVMHGXJX-UHFFFAOYSA-N 0 0 245.322 3.027 10 30 BGEERN CCCN(c1ccc(C#N)c(C#N)c1)[C@@H](C)CC ZINC000136677565 398343264 /nfs/dbraw/zinc/34/32/64/398343264.db2.gz WAMUSQUIDVDDQR-LBPRGKRZSA-N 0 0 241.338 3.445 10 30 BGEERN O=CC1(Cc2ccccc2)CCCCC1 ZINC000136692695 346278690 /nfs/dbraw/zinc/27/86/90/346278690.db2.gz DSMHHWFCGGVNCN-UHFFFAOYSA-N 0 0 202.297 3.379 10 30 BGEERN N#Cc1ccccc1C#Cc1cccs1 ZINC000137108306 345579771 /nfs/dbraw/zinc/57/97/71/345579771.db2.gz KZIPHOWLKYUALQ-UHFFFAOYSA-N 0 0 209.273 3.020 10 30 BGEERN CCCCCCCCC#CC(OC)OC ZINC000137166379 345584944 /nfs/dbraw/zinc/58/49/44/345584944.db2.gz HDBNNHLDIBQBDS-UHFFFAOYSA-N 0 0 212.333 3.359 10 30 BGEERN C=C[C@H](O)c1ccc(Cl)c(Br)c1 ZINC000137216800 351359913 /nfs/dbraw/zinc/35/99/13/351359913.db2.gz DIQATJHKUUYHAS-VIFPVBQESA-N 0 0 247.519 3.322 10 30 BGEERN C=C[C@@H](O)c1ccc(Cl)c(Br)c1 ZINC000137216836 353758807 /nfs/dbraw/zinc/75/88/07/353758807.db2.gz DIQATJHKUUYHAS-SECBINFHSA-N 0 0 247.519 3.322 10 30 BGEERN CC(C)(C)/N=C/C(Cl)(Cl)Cl ZINC000137303001 345841686 /nfs/dbraw/zinc/84/16/86/345841686.db2.gz SHJCBTAJSIJZRF-ONNFQVAWSA-N 0 0 202.512 3.226 10 30 BGEERN CCCCCCCCC[C@]1(C)OC[C@H](CO)O1 ZINC000137323313 345840110 /nfs/dbraw/zinc/84/01/10/345840110.db2.gz YWTSOLSKCVFBOB-UONOGXRCSA-N 0 0 244.375 3.251 10 30 BGEERN CCCCCCCCC[C@@]1(C)OC[C@H](CO)O1 ZINC000137323365 345840115 /nfs/dbraw/zinc/84/01/15/345840115.db2.gz YWTSOLSKCVFBOB-KBPBESRZSA-N 0 0 244.375 3.251 10 30 BGEERN CCCCCCCCC[C@]1(C)OC[C@@H](CO)O1 ZINC000137323416 345605474 /nfs/dbraw/zinc/60/54/74/345605474.db2.gz YWTSOLSKCVFBOB-ZIAGYGMSSA-N 0 0 244.375 3.251 10 30 BGEERN CCCCCCCCC[C@@]1(C)OC[C@@H](CO)O1 ZINC000137323491 345801964 /nfs/dbraw/zinc/80/19/64/345801964.db2.gz YWTSOLSKCVFBOB-KGLIPLIRSA-N 0 0 244.375 3.251 10 30 BGEERN CCCCCCCC(=O)NC(=O)c1ccccc1 ZINC000137376767 345802204 /nfs/dbraw/zinc/80/22/04/345802204.db2.gz AZGYYIOXEVKRSX-UHFFFAOYSA-N 0 0 247.338 3.304 10 30 BGEERN N#Cc1ccc(-c2ccc3c(c2)CCC3=O)cc1 ZINC000137601265 345847506 /nfs/dbraw/zinc/84/75/06/345847506.db2.gz CJJAHPZUPJJOMM-UHFFFAOYSA-N 0 0 233.270 3.354 10 30 BGEERN N#Cc1cccc(-c2ccc3c(c2)CCC3=O)c1 ZINC000137601371 357188094 /nfs/dbraw/zinc/18/80/94/357188094.db2.gz UQYWJDHORJVJRE-UHFFFAOYSA-N 0 0 233.270 3.354 10 30 BGEERN C#Cc1ccccc1OCc1ccccc1 ZINC000137619131 345847937 /nfs/dbraw/zinc/84/79/37/345847937.db2.gz ONFVPGMZPQISCE-UHFFFAOYSA-N 0 0 208.260 3.247 10 30 BGEERN O=C1C=C(Cl)C=C/C1=C\N(O)c1ccccc1 ZINC000137689226 357238200 /nfs/dbraw/zinc/23/82/00/357238200.db2.gz RHZHOWGBXVVWNC-MDZDMXLPSA-N 0 0 247.681 3.028 10 30 BGEERN C=CC/C=C/Cc1csc(C(C)(C)C=O)n1 ZINC000137731882 345691003 /nfs/dbraw/zinc/69/10/03/345691003.db2.gz GGTSRLUAFPEFON-VOTSOKGWSA-N 0 0 235.352 3.294 10 30 BGEERN O=C1CCCC=C1c1ccc(Cl)cc1 ZINC000137740186 356029537 /nfs/dbraw/zinc/02/95/37/356029537.db2.gz NYQQOWRUGAXRMY-UHFFFAOYSA-N 0 0 206.672 3.476 10 30 BGEERN CCCCN(CCCC#N)C(=O)OC(C)(C)C ZINC000137772864 345694531 /nfs/dbraw/zinc/69/45/31/345694531.db2.gz KYUHQTXEJFAGAV-UHFFFAOYSA-N 0 0 240.347 3.327 10 30 BGEERN N#Cc1ccc(F)c(Oc2ccccc2)c1 ZINC000137997941 181114649 /nfs/dbraw/zinc/11/46/49/181114649.db2.gz VWAPSGBFTKGRMA-UHFFFAOYSA-N 0 0 213.211 3.490 10 30 BGEERN CCCCCCCCCCP(O)O ZINC000138084912 345804634 /nfs/dbraw/zinc/80/46/34/345804634.db2.gz PIXOLJPRTSVSFL-UHFFFAOYSA-N 0 0 206.266 3.424 10 30 BGEERN C=CCCCN(CC=C)C(=O)OC(C)(C)C ZINC000138087826 359896269 /nfs/dbraw/zinc/89/62/69/359896269.db2.gz PPATWCQATRATAM-UHFFFAOYSA-N 0 0 225.332 3.376 10 30 BGEERN O=CC1(Cc2ccc(F)cc2)CCCC1 ZINC000138157085 360260736 /nfs/dbraw/zinc/26/07/36/360260736.db2.gz ZXKQNRWJASJNOH-UHFFFAOYSA-N 0 0 206.260 3.128 10 30 BGEERN C=C(C)Cc1c(C)c(NC=O)c(C)c(C)c1O ZINC000138410785 342835075 /nfs/dbraw/zinc/83/50/75/342835075.db2.gz HVFRLHJUHBXZPG-UHFFFAOYSA-N 0 0 233.311 3.004 10 30 BGEERN C/C=C/C(=O)c1ccc(C(F)(F)F)cc1 ZINC000138796890 361164503 /nfs/dbraw/zinc/16/45/03/361164503.db2.gz YZUBGSYBLGQSMG-NSCUHMNNSA-N 0 0 214.186 3.464 10 30 BGEERN COc1ccc2c(c1)[C@H](C#N)Cc1ccccc1C2 ZINC000138967865 343251947 /nfs/dbraw/zinc/25/19/47/343251947.db2.gz BJKMCGZODKLWNW-HNNXBMFYSA-N 0 0 249.313 3.449 10 30 BGEERN COc1ccc2c(c1)[C@@H](C#N)Cc1ccccc1C2 ZINC000138967948 345790761 /nfs/dbraw/zinc/79/07/61/345790761.db2.gz BJKMCGZODKLWNW-OAHLLOKOSA-N 0 0 249.313 3.449 10 30 BGEERN C=C[C@@](C)(O)c1ccc2c(c1)C(C)(C)CS2 ZINC000139048155 345806929 /nfs/dbraw/zinc/80/69/29/345806929.db2.gz KMPWQHCOXVKZDK-CQSZACIVSA-N 0 0 234.364 3.463 10 30 BGEERN FC(F)(F)C#Cc1ccc(Cl)cc1 ZINC000139120082 537804413 /nfs/dbraw/zinc/80/44/13/537804413.db2.gz BOXDVHRYKAOJSO-UHFFFAOYSA-N 0 0 204.578 3.254 10 30 BGEERN CCc1c(C#N)cc2ccccc2c1C(=O)OC ZINC000139120164 343277069 /nfs/dbraw/zinc/27/70/69/343277069.db2.gz IYOGBFSDAMIJAY-UHFFFAOYSA-N 0 0 239.274 3.060 10 30 BGEERN C=Cc1c(C#N)cc2ccccc2c1C(=O)OC ZINC000139127285 343277484 /nfs/dbraw/zinc/27/74/84/343277484.db2.gz NWMMWPQJGPGUSR-UHFFFAOYSA-N 0 0 237.258 3.141 10 30 BGEERN N#CCC(=O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000139198225 343278675 /nfs/dbraw/zinc/27/86/75/343278675.db2.gz BQIAEUJTQHEEAK-UHFFFAOYSA-N 0 0 233.270 3.354 10 30 BGEERN C=CCOc1ccc2cc(C(=O)OC)ccc2c1 ZINC000139226431 343279205 /nfs/dbraw/zinc/27/92/05/343279205.db2.gz MZJBHMJFCHVAFK-UHFFFAOYSA-N 0 0 242.274 3.191 10 30 BGEERN O=CCc1ccc(OCc2ccsc2)cc1 ZINC000139347580 345807671 /nfs/dbraw/zinc/80/76/71/345807671.db2.gz ZXFVBAJAAKXEGL-UHFFFAOYSA-N 0 0 232.304 3.069 10 30 BGEERN Cc1cc(Br)cc(C)c1CC#N ZINC000139367795 361798128 /nfs/dbraw/zinc/79/81/28/361798128.db2.gz PYZHIISAQAGNHD-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN COc1cccc(N(CC#N)c2ccccc2)c1 ZINC000139674260 345801210 /nfs/dbraw/zinc/80/12/10/345801210.db2.gz KOPARNRXQSNNEO-UHFFFAOYSA-N 0 0 238.290 3.357 10 30 BGEERN C=C(C)C(=O)c1c(F)c(F)c(F)c(F)c1F ZINC000139704174 364549284 /nfs/dbraw/zinc/54/92/84/364549284.db2.gz PBKGMOHRAZDLTH-UHFFFAOYSA-N 0 0 236.139 3.141 10 30 BGEERN N#Cc1ccc(F)c(OCc2ccccc2)c1 ZINC000139804940 345203018 /nfs/dbraw/zinc/20/30/18/345203018.db2.gz GINIXKDPEJSSCP-UHFFFAOYSA-N 0 0 227.238 3.276 10 30 BGEERN FC(F)(F)C#Cc1ccccc1Cl ZINC000139846121 538950622 /nfs/dbraw/zinc/95/06/22/538950622.db2.gz SZRWFAVYBQSQPU-UHFFFAOYSA-N 0 0 204.578 3.254 10 30 BGEERN N#Cc1cccc(-c2ccnc(C3CC3)c2)c1 ZINC000139856779 345229080 /nfs/dbraw/zinc/22/90/80/345229080.db2.gz VKIAIGUOWACBNH-UHFFFAOYSA-N 0 0 220.275 3.498 10 30 BGEERN CCOC(=O)c1cccc(C#CC(C)(C)C)c1 ZINC000139867187 345808922 /nfs/dbraw/zinc/80/89/22/345808922.db2.gz GYRLLMXGYYZGER-UHFFFAOYSA-N 0 0 230.307 3.261 10 30 BGEERN N#Cc1cccc(-c2cccnc2C2CC2)c1 ZINC000139907782 345803805 /nfs/dbraw/zinc/80/38/05/345803805.db2.gz WRWYUAYQYDGFHD-UHFFFAOYSA-N 0 0 220.275 3.498 10 30 BGEERN N#Cc1cccc(-c2ccc(C3CC3)nc2)c1 ZINC000139920048 345274009 /nfs/dbraw/zinc/27/40/09/345274009.db2.gz HTHFGQMBJSBWHT-UHFFFAOYSA-N 0 0 220.275 3.498 10 30 BGEERN Cc1cc(C)c(-c2cccc(C#N)c2)cn1 ZINC000139921223 345274115 /nfs/dbraw/zinc/27/41/15/345274115.db2.gz ZDZGFWIYXDXSJY-UHFFFAOYSA-N 0 0 208.264 3.237 10 30 BGEERN C[C@@H](C#N)Oc1ccccc1-c1ccc(O)cc1 ZINC000140166031 345852129 /nfs/dbraw/zinc/85/21/29/345852129.db2.gz VSEFGPNROMGMGT-NSHDSACASA-N 0 0 239.274 3.350 10 30 BGEERN C[C@H](C#N)Oc1ccccc1-c1ccc(O)cc1 ZINC000140166183 345851751 /nfs/dbraw/zinc/85/17/51/345851751.db2.gz VSEFGPNROMGMGT-LLVKDONJSA-N 0 0 239.274 3.350 10 30 BGEERN N#Cc1ccccc1-c1cc([N+](=O)[O-])ccc1F ZINC000140176097 343071168 /nfs/dbraw/zinc/07/11/68/343071168.db2.gz AEDYWHYTTIQBCN-UHFFFAOYSA-N 0 0 242.209 3.273 10 30 BGEERN C[C@@H](C#N)Oc1ccccc1-c1cccnc1 ZINC000140310316 343072266 /nfs/dbraw/zinc/07/22/66/343072266.db2.gz OCCYYBMFGNVHFZ-NSHDSACASA-N 0 0 224.263 3.039 10 30 BGEERN C[C@H](C#N)Oc1ccccc1-c1cccnc1 ZINC000140310468 345854928 /nfs/dbraw/zinc/85/49/28/345854928.db2.gz OCCYYBMFGNVHFZ-LLVKDONJSA-N 0 0 224.263 3.039 10 30 BGEERN C/C=C/C(=O)c1cc(C)c(OC)cc1C ZINC000140325448 372572406 /nfs/dbraw/zinc/57/24/06/372572406.db2.gz DHKGUIXRDLVFGN-AATRIKPKSA-N 0 0 204.269 3.071 10 30 BGEERN N#Cc1cc(F)ccc1-c1cc(N)ccc1F ZINC000140329056 191111155 /nfs/dbraw/zinc/11/11/55/191111155.db2.gz HFCLWYJKVXCCGQ-UHFFFAOYSA-N 0 0 230.217 3.086 10 30 BGEERN CCCCOc1ccc(C(=O)/C=C/N(C)C)cc1 ZINC000140389906 520856896 /nfs/dbraw/zinc/85/68/96/520856896.db2.gz ZMSGLLPDTGNSJC-ZHACJKMWSA-N 0 0 247.338 3.124 10 30 BGEERN N#Cc1ccc2ncc3ccccc3c2c1 ZINC000140390566 345854355 /nfs/dbraw/zinc/85/43/55/345854355.db2.gz GZYSPNXDIJRUDV-UHFFFAOYSA-N 0 0 204.232 3.260 10 30 BGEERN C=C(c1cncs1)c1ccc(C#N)cc1 ZINC000140400362 345854477 /nfs/dbraw/zinc/85/44/77/345854477.db2.gz BVVAHEKMSDKCOR-UHFFFAOYSA-N 0 0 212.277 3.076 10 30 BGEERN OCCCC#Cc1cc(Cl)ccc1Cl ZINC000140403813 343318729 /nfs/dbraw/zinc/31/87/29/343318729.db2.gz XXKAOSQHKZFJNA-UHFFFAOYSA-N 0 0 229.106 3.117 10 30 BGEERN OCCCC#Cc1ccc(Cl)cc1Cl ZINC000140404170 369409024 /nfs/dbraw/zinc/40/90/24/369409024.db2.gz AVTGAYBULGDEJU-UHFFFAOYSA-N 0 0 229.106 3.117 10 30 BGEERN COc1cccc(-c2ccccc2)c1CC=O ZINC000140449373 345854845 /nfs/dbraw/zinc/85/48/45/345854845.db2.gz ADTHRPHCSUKFCO-UHFFFAOYSA-N 0 0 226.275 3.104 10 30 BGEERN CCCCOc1ccc2c(c1)[C@H]1O[C@H]1C(C)(C)O2 ZINC000140462256 343073035 /nfs/dbraw/zinc/07/30/35/343073035.db2.gz LVNNDTBYYQBUEC-ZIAGYGMSSA-N 0 0 248.322 3.476 10 30 BGEERN CO/N=C(\C)c1ccc(C(F)(F)F)cc1 ZINC000140559074 345856610 /nfs/dbraw/zinc/85/66/10/345856610.db2.gz ALGCFBPHBQMGTQ-VGOFMYFVSA-N 0 0 217.190 3.076 10 30 BGEERN CCCCCC#Cc1cc(O)cc(O)c1 ZINC000140598377 345855950 /nfs/dbraw/zinc/85/59/50/345855950.db2.gz PMZXIHCWJOPJOE-UHFFFAOYSA-N 0 0 204.269 3.030 10 30 BGEERN CC(C)=CC(=O)[C@@H]1C[C@H]1c1ccccc1 ZINC000140665958 349278307 /nfs/dbraw/zinc/27/83/07/349278307.db2.gz OLQUIFMSZKNZHD-QWHCGFSZSA-N 0 0 200.281 3.325 10 30 BGEERN CC(C)=CC(=O)[C@@H]1C[C@@H]1c1ccccc1 ZINC000140666663 372747554 /nfs/dbraw/zinc/74/75/54/372747554.db2.gz OLQUIFMSZKNZHD-CHWSQXEVSA-N 0 0 200.281 3.325 10 30 BGEERN CC(C)=CC(=O)[C@H]1C[C@@H]1c1ccccc1 ZINC000140666831 372748086 /nfs/dbraw/zinc/74/80/86/372748086.db2.gz OLQUIFMSZKNZHD-OLZOCXBDSA-N 0 0 200.281 3.325 10 30 BGEERN CC(C)=CC(=O)[C@H]1C[C@H]1c1ccccc1 ZINC000140667027 372747545 /nfs/dbraw/zinc/74/75/45/372747545.db2.gz OLQUIFMSZKNZHD-STQMWFEESA-N 0 0 200.281 3.325 10 30 BGEERN O=CC[C@H]1CCC=C1c1cc(F)cc(F)c1 ZINC000140798348 345823065 /nfs/dbraw/zinc/82/30/65/345823065.db2.gz BVFSOHWQHLFXKZ-SECBINFHSA-N 0 0 222.234 3.347 10 30 BGEERN O=CC[C@@H]1CCC=C1c1cc(F)cc(F)c1 ZINC000140798534 345823099 /nfs/dbraw/zinc/82/30/99/345823099.db2.gz BVFSOHWQHLFXKZ-VIFPVBQESA-N 0 0 222.234 3.347 10 30 BGEERN CCCCCCCOc1cc(O)cc(O)c1 ZINC000140923054 345825179 /nfs/dbraw/zinc/82/51/79/345825179.db2.gz TYMDWKNQWAEXRA-UHFFFAOYSA-N 0 0 224.300 3.447 10 30 BGEERN O=CCc1ccc(OCc2cccc(F)c2)cc1 ZINC000141076630 345834665 /nfs/dbraw/zinc/83/46/65/345834665.db2.gz HHYHKCSIOXDVMJ-UHFFFAOYSA-N 0 0 244.265 3.146 10 30 BGEERN c1ccc(COc2ccc(C[C@@H]3CO3)cc2)cc1 ZINC000141140629 537993015 /nfs/dbraw/zinc/99/30/15/537993015.db2.gz KJMKYEUPMPFXII-MRXNPFEDSA-N 0 0 240.302 3.207 10 30 BGEERN c1ccc(COc2ccc(C[C@H]3CO3)cc2)cc1 ZINC000141140814 541503278 /nfs/dbraw/zinc/50/32/78/541503278.db2.gz KJMKYEUPMPFXII-INIZCTEOSA-N 0 0 240.302 3.207 10 30 BGEERN Cc1ccc(C#Cc2ccc(O)cc2)cc1 ZINC000141163637 359589369 /nfs/dbraw/zinc/58/93/69/359589369.db2.gz RRZXKMPSDXXTKQ-UHFFFAOYSA-N 0 0 208.260 3.100 10 30 BGEERN C[C@@H](C#N)Oc1ccccc1-c1cccc(O)c1 ZINC000141192813 384851282 /nfs/dbraw/zinc/85/12/82/384851282.db2.gz MBUAVSYJAOGBCX-NSHDSACASA-N 0 0 239.274 3.350 10 30 BGEERN C[C@H](C#N)Oc1ccccc1-c1cccc(O)c1 ZINC000141192998 345859077 /nfs/dbraw/zinc/85/90/77/345859077.db2.gz MBUAVSYJAOGBCX-LLVKDONJSA-N 0 0 239.274 3.350 10 30 BGEERN CN1CCc2ccccc2[C@@H]1c1ccccc1C#N ZINC000141363268 372932451 /nfs/dbraw/zinc/93/24/51/372932451.db2.gz FIWUTBVXARLJTG-QGZVFWFLSA-N 0 0 248.329 3.136 10 30 BGEERN CN1CCc2ccccc2[C@H]1c1ccccc1C#N ZINC000141363447 343093334 /nfs/dbraw/zinc/09/33/34/343093334.db2.gz FIWUTBVXARLJTG-KRWDZBQOSA-N 0 0 248.329 3.136 10 30 BGEERN Cc1[nH]c(C)c(-c2cccc(C#N)c2)c1C#N ZINC000141377042 345860060 /nfs/dbraw/zinc/86/00/60/345860060.db2.gz RWIURXTYKBTDEN-UHFFFAOYSA-N 0 0 221.263 3.042 10 30 BGEERN CCc1[nH]c(C)c(-c2ccc(C#N)cc2)c1C#N ZINC000141378018 345860138 /nfs/dbraw/zinc/86/01/38/345860138.db2.gz STRMSKNJGNSZSB-UHFFFAOYSA-N 0 0 235.290 3.296 10 30 BGEERN C=CC[C@H](O)c1ccc(Br)c(F)c1 ZINC000141491324 372962790 /nfs/dbraw/zinc/96/27/90/372962790.db2.gz DWKPRPJGBJNPLA-JTQLQIEISA-N 0 0 245.091 3.198 10 30 BGEERN C=CC[C@@H](O)c1ccc(Br)c(F)c1 ZINC000141491496 372962722 /nfs/dbraw/zinc/96/27/22/372962722.db2.gz DWKPRPJGBJNPLA-SNVBAGLBSA-N 0 0 245.091 3.198 10 30 BGEERN COc1cccc(-c2ccccc2C)c1CC=O ZINC000141520097 345846533 /nfs/dbraw/zinc/84/65/33/345846533.db2.gz ACHYRQJACRGDAZ-UHFFFAOYSA-N 0 0 240.302 3.412 10 30 BGEERN Cc1ccc(C#N)cc1-c1ccc2c(c1)OCO2 ZINC000141585303 490614515 /nfs/dbraw/zinc/61/45/15/490614515.db2.gz IVUKBVPHHDDYQG-UHFFFAOYSA-N 0 0 237.258 3.262 10 30 BGEERN CCCCCCCCOC(=O)CCC(C)=O ZINC000141610891 345847913 /nfs/dbraw/zinc/84/79/13/345847913.db2.gz NYHJFEFGDGGWSE-UHFFFAOYSA-N 0 0 228.332 3.259 10 30 BGEERN F/C=C\C(F)(C(F)(F)F)C(F)(F)F ZINC000141889710 345852633 /nfs/dbraw/zinc/85/26/33/345852633.db2.gz SKQJYUPAFGVYKS-UPHRSURJSA-N 0 0 214.055 3.303 10 30 BGEERN CC[C@@]12C=CC(=O)C[C@H]1CCc1cc(O)ccc12 ZINC000141916486 345858501 /nfs/dbraw/zinc/85/85/01/345858501.db2.gz CMYCFKPKGAKCME-MLGOLLRUSA-N 0 0 242.318 3.131 10 30 BGEERN COc1ccc(/C=C2/CCCCC2=O)cc1OC ZINC000142003678 345854974 /nfs/dbraw/zinc/85/49/74/345854974.db2.gz XHEXTNNXHJUONB-XFXZXTDPSA-N 0 0 246.306 3.230 10 30 BGEERN N#CCc1ccc(C#Cc2ccccc2)cc1 ZINC000142051781 398343742 /nfs/dbraw/zinc/34/37/42/398343742.db2.gz AURCBNQFRGIETD-UHFFFAOYSA-N 0 0 217.271 3.152 10 30 BGEERN C=CCOc1ccc2c(c1)CCC(C)(C)C2=O ZINC000142312312 343107539 /nfs/dbraw/zinc/10/75/39/343107539.db2.gz ZXFHFVSOXSTSFY-UHFFFAOYSA-N 0 0 230.307 3.407 10 30 BGEERN CCOC(=O)c1ccc(CCCCCC=O)cc1 ZINC000142417503 345869948 /nfs/dbraw/zinc/86/99/48/345869948.db2.gz WKDLMDMDYHBJKR-UHFFFAOYSA-N 0 0 248.322 3.165 10 30 BGEERN C=C(c1ccc(N)c(C)c1)C(F)(F)F ZINC000142431744 344293492 /nfs/dbraw/zinc/29/34/92/344293492.db2.gz YIQFDLMQJVEALD-UHFFFAOYSA-N 0 0 201.191 3.153 10 30 BGEERN C=CCOc1cnc(Cl)c2ccccc12 ZINC000142495485 373566926 /nfs/dbraw/zinc/56/69/26/373566926.db2.gz XROCFIXEWOVHBN-UHFFFAOYSA-N 0 0 219.671 3.453 10 30 BGEERN C#Cc1ccc2c(c1)C(C)(C)CCN2C1CC1 ZINC000142504838 373569171 /nfs/dbraw/zinc/56/91/71/373569171.db2.gz CYADGSZOXJQFMO-UHFFFAOYSA-N 0 0 225.335 3.318 10 30 BGEERN O/N=C(/CCCc1ccncc1)c1ccccc1 ZINC000142524256 345871458 /nfs/dbraw/zinc/87/14/58/345871458.db2.gz KNUSCESFPRNKHT-ICFOKQHNSA-N 0 0 240.306 3.283 10 30 BGEERN C=C(c1cccc(OC)c1)C(F)(F)F ZINC000142741953 343112613 /nfs/dbraw/zinc/11/26/13/343112613.db2.gz YAOGJNYRHYVOCF-UHFFFAOYSA-N 0 0 202.175 3.271 10 30 BGEERN CCCCCCCCC(=O)CCC(=O)OC ZINC000142955081 345864838 /nfs/dbraw/zinc/86/48/38/345864838.db2.gz OQOJOTYKXCZXLO-UHFFFAOYSA-N 0 0 228.332 3.259 10 30 BGEERN FC(F)(F)Oc1cccc(CS)c1 ZINC000143048213 345887502 /nfs/dbraw/zinc/88/75/02/345887502.db2.gz LHDSLMJORQQWQM-UHFFFAOYSA-N 0 0 208.204 3.015 10 30 BGEERN C=CCc1ccc(OC(F)F)c(OC)c1 ZINC000143236387 345865268 /nfs/dbraw/zinc/86/52/68/345865268.db2.gz YVJNFVBZFBWYRP-UHFFFAOYSA-N 0 0 214.211 3.025 10 30 BGEERN C#Cc1ccc(-c2ccc(OC)c(C=O)c2)cc1 ZINC000143238140 343123015 /nfs/dbraw/zinc/12/30/15/343123015.db2.gz RXYUPSNNHHNFNJ-UHFFFAOYSA-N 0 0 236.270 3.156 10 30 BGEERN CC(C)(C)C#CCC(=O)c1ccccc1 ZINC000143502919 386718509 /nfs/dbraw/zinc/71/85/09/386718509.db2.gz SHGPHLCOWYSLIK-UHFFFAOYSA-N 0 0 200.281 3.309 10 30 BGEERN OCC#Cc1ccc2c(ccc3cc(O)ccc32)c1 ZINC000143503179 345866241 /nfs/dbraw/zinc/86/62/41/345866241.db2.gz ICXSWNTULGLKMK-UHFFFAOYSA-N 0 0 248.281 3.042 10 30 BGEERN N#Cc1ccccc1Nc1ccccc1[N+](=O)[O-] ZINC000143528285 345866203 /nfs/dbraw/zinc/86/62/03/345866203.db2.gz SMOUJFXRMMXDEQ-UHFFFAOYSA-N 0 0 239.234 3.210 10 30 BGEERN C[C@@H]1CCc2c(Cl)nc(Cl)c(C#N)c2C1 ZINC000143535211 176239219 /nfs/dbraw/zinc/23/92/19/176239219.db2.gz XICOOKPACDDBLQ-ZCFIWIBFSA-N 0 0 241.121 3.385 10 30 BGEERN C[C@H]1CCc2c(Cl)nc(Cl)c(C#N)c2C1 ZINC000143535403 177208986 /nfs/dbraw/zinc/20/89/86/177208986.db2.gz XICOOKPACDDBLQ-LURJTMIESA-N 0 0 241.121 3.385 10 30 BGEERN N#Cc1c(Cl)nc(Cl)c2c1CCCC2 ZINC000143536050 262787919 /nfs/dbraw/zinc/78/79/19/262787919.db2.gz RAUUWGIFIGJUMZ-UHFFFAOYSA-N 0 0 227.094 3.139 10 30 BGEERN O=C1C=CC(Br)=C2CCCC[C@]12F ZINC000143608337 345906473 /nfs/dbraw/zinc/90/64/73/345906473.db2.gz MZZVZUUQEUGWNB-SNVBAGLBSA-N 0 0 245.091 3.057 10 30 BGEERN N#Cc1cc(C2=CCCC2)cc([N+](=O)[O-])c1 ZINC000143696486 345866954 /nfs/dbraw/zinc/86/69/54/345866954.db2.gz SFABIFHHCJZXNO-UHFFFAOYSA-N 0 0 214.224 3.034 10 30 BGEERN C=C(C(C)=O)c1ccc(Br)cc1 ZINC000143751032 345912232 /nfs/dbraw/zinc/91/22/32/345912232.db2.gz UAZIFGMQOVIVAH-UHFFFAOYSA-N 0 0 225.085 3.051 10 30 BGEERN N#Cc1cc(-c2ccccc2)ncc1Cl ZINC000143865469 361975041 /nfs/dbraw/zinc/97/50/41/361975041.db2.gz PHAZCMDWWXRFBZ-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN C#Cc1cc(O)c2c(c1)C(C)(C)CC(C)(C)O2 ZINC000144028294 343129638 /nfs/dbraw/zinc/12/96/38/343129638.db2.gz JNRBAEZEKCIZHW-UHFFFAOYSA-N 0 0 230.307 3.212 10 30 BGEERN C#Cc1cc(CC)c2c(c1)C(C)(C)CCC2=O ZINC000144033386 343129599 /nfs/dbraw/zinc/12/95/99/343129599.db2.gz BVPAXFJDUSDBBP-UHFFFAOYSA-N 0 0 226.319 3.484 10 30 BGEERN CCCCCCCCCCCCCC(O)(O)O ZINC000144048233 368413634 /nfs/dbraw/zinc/41/36/34/368413634.db2.gz XRCAVWOWMVHXGL-UHFFFAOYSA-N 0 0 246.391 3.318 10 30 BGEERN CC(C)Nc1cc(Br)cc(C#N)c1 ZINC000144058507 361998910 /nfs/dbraw/zinc/99/89/10/361998910.db2.gz CPENPHQNGGSBHV-UHFFFAOYSA-N 0 0 239.116 3.141 10 30 BGEERN Cc1cc(N2CCCC2)c2ccc(C#N)cc2n1 ZINC000144093508 345917260 /nfs/dbraw/zinc/91/72/60/345917260.db2.gz MMHRIZCFQKJFNA-UHFFFAOYSA-N 0 0 237.306 3.015 10 30 BGEERN CC1(C)C[C@H](c2ccc(C#N)cc2F)CC1=O ZINC000144144932 342701869 /nfs/dbraw/zinc/70/18/69/342701869.db2.gz CIYBIQYTWUVZKP-SNVBAGLBSA-N 0 0 231.270 3.170 10 30 BGEERN CC1(C)C[C@@H](c2ccc(C#N)cc2F)CC1=O ZINC000144145141 343130582 /nfs/dbraw/zinc/13/05/82/343130582.db2.gz CIYBIQYTWUVZKP-JTQLQIEISA-N 0 0 231.270 3.170 10 30 BGEERN CC1(C)C[C@H](c2ccc(C#N)cc2)CC1=O ZINC000144191604 342706619 /nfs/dbraw/zinc/70/66/19/342706619.db2.gz JCYKMGADHGKWQV-GFCCVEGCSA-N 0 0 213.280 3.031 10 30 BGEERN CC1(C)C[C@@H](c2ccc(C#N)cc2)CC1=O ZINC000144191780 343130776 /nfs/dbraw/zinc/13/07/76/343130776.db2.gz JCYKMGADHGKWQV-LBPRGKRZSA-N 0 0 213.280 3.031 10 30 BGEERN N#Cc1ccc([C@@H](O)c2ccc(CF)cc2)cc1 ZINC000144247996 342720809 /nfs/dbraw/zinc/72/08/09/342720809.db2.gz CPNDHRSEPGLHGV-HNNXBMFYSA-N 0 0 241.265 3.109 10 30 BGEERN N#Cc1ccc([C@H](O)c2ccc(CF)cc2)cc1 ZINC000144248184 342720703 /nfs/dbraw/zinc/72/07/03/342720703.db2.gz CPNDHRSEPGLHGV-OAHLLOKOSA-N 0 0 241.265 3.109 10 30 BGEERN Cc1c(Cn2ccnc2)ccc2ccc(C#N)cc12 ZINC000144266762 342727577 /nfs/dbraw/zinc/72/75/77/342727577.db2.gz AGWVVKQHWQBKHU-UHFFFAOYSA-N 0 0 247.301 3.265 10 30 BGEERN CC(C)(C)C#CCc1c[nH]c2ncsc12 ZINC000144336186 384383404 /nfs/dbraw/zinc/38/34/04/384383404.db2.gz JBYBLGDRQOCKRZ-UHFFFAOYSA-N 0 0 218.325 3.216 10 30 BGEERN CC(C)(C#N)c1cccc(C(C)(C)C#N)c1F ZINC000144476346 343135213 /nfs/dbraw/zinc/13/52/13/343135213.db2.gz WCRFKKONIULUJS-UHFFFAOYSA-N 0 0 230.286 3.428 10 30 BGEERN C=CCOc1ccc(F)cc1C(=O)C(F)(F)F ZINC000144538378 342744646 /nfs/dbraw/zinc/74/46/46/342744646.db2.gz OZMIZPKFEFHORM-UHFFFAOYSA-N 0 0 248.175 3.136 10 30 BGEERN C/C=C/C(=O)c1cccc(C(F)(F)F)c1 ZINC000144606095 342699803 /nfs/dbraw/zinc/69/98/03/342699803.db2.gz QBSXOONUBIJYCO-DUXPYHPUSA-N 0 0 214.186 3.464 10 30 BGEERN C=CCc1c(F)c(F)c(C)c(F)c1F ZINC000144642950 342748608 /nfs/dbraw/zinc/74/86/08/342748608.db2.gz CDSZUVFLUNLNML-UHFFFAOYSA-N 0 0 204.166 3.280 10 30 BGEERN C=CCc1cccc(CC(=O)OC(C)(C)C)c1 ZINC000144667524 368349562 /nfs/dbraw/zinc/34/95/62/368349562.db2.gz FVUPTGLDFPVFRV-UHFFFAOYSA-N 0 0 232.323 3.299 10 30 BGEERN C=C(C)C(=O)c1ccc(C(F)(F)F)cc1 ZINC000144816874 343011072 /nfs/dbraw/zinc/01/10/72/343011072.db2.gz WSHTUXADOHMVMA-UHFFFAOYSA-N 0 0 214.186 3.464 10 30 BGEERN CSc1cc(C)c2[nH]ccc2c1C#N ZINC000145313497 343950252 /nfs/dbraw/zinc/95/02/52/343950252.db2.gz KETIXYYYCJCNNR-UHFFFAOYSA-N 0 0 202.282 3.070 10 30 BGEERN O=CCCCCCOc1ccc(Cl)cc1 ZINC000145432949 384972018 /nfs/dbraw/zinc/97/20/18/384972018.db2.gz PBJILMAQCPLKQM-UHFFFAOYSA-N 0 0 226.703 3.478 10 30 BGEERN N#CC[C@H]1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000145448441 342761630 /nfs/dbraw/zinc/76/16/30/342761630.db2.gz TWGOEMICGQTNTP-SECBINFHSA-N 0 0 228.270 3.326 10 30 BGEERN N#CC[C@@H]1CCc2[nH]c3ccc(F)cc3c2C1 ZINC000145448640 342761652 /nfs/dbraw/zinc/76/16/52/342761652.db2.gz TWGOEMICGQTNTP-VIFPVBQESA-N 0 0 228.270 3.326 10 30 BGEERN Cc1cc(CCC(=O)OC(C)(C)C)ccc1C#N ZINC000145467122 343180025 /nfs/dbraw/zinc/18/00/25/343180025.db2.gz MTJUCGCLGPMMTG-UHFFFAOYSA-N 0 0 245.322 3.141 10 30 BGEERN C=CCC[C@@H](CO)CCOc1ccc(F)cc1 ZINC000145528372 342760895 /nfs/dbraw/zinc/76/08/95/342760895.db2.gz ZMKDAVIJGHORAE-GFCCVEGCSA-N 0 0 238.302 3.169 10 30 BGEERN C=CCC[C@H](CO)CCOc1ccc(F)cc1 ZINC000145528577 343185698 /nfs/dbraw/zinc/18/56/98/343185698.db2.gz ZMKDAVIJGHORAE-LBPRGKRZSA-N 0 0 238.302 3.169 10 30 BGEERN N#CCCC1(c2ccccc2)CCC(=O)CC1 ZINC000145653732 368349153 /nfs/dbraw/zinc/34/91/53/368349153.db2.gz CJZYHYSPYZJFHW-UHFFFAOYSA-N 0 0 227.307 3.371 10 30 BGEERN OCCCC#Cc1cccc(Cl)c1Cl ZINC000145703531 345205756 /nfs/dbraw/zinc/20/57/56/345205756.db2.gz CTXGOIKJHOEXSD-UHFFFAOYSA-N 0 0 229.106 3.117 10 30 BGEERN COC1(c2ccccc2C)CCC(=NO)CC1 ZINC000145747799 345943110 /nfs/dbraw/zinc/94/31/10/345943110.db2.gz YDYRTCPXWPWDPJ-UHFFFAOYSA-N 0 0 233.311 3.241 10 30 BGEERN COC1(c2ccc(F)cc2)CCC(=NO)CC1 ZINC000145757566 345943776 /nfs/dbraw/zinc/94/37/76/345943776.db2.gz HTQPDMGVPPVZOJ-UHFFFAOYSA-N 0 0 237.274 3.072 10 30 BGEERN C=CCc1ccc2c(c1CCC)COC2=O ZINC000145801910 368349854 /nfs/dbraw/zinc/34/98/54/368349854.db2.gz OBOBLRJKHUNDQQ-UHFFFAOYSA-N 0 0 216.280 3.038 10 30 BGEERN C#C[C@](C)(O)CCc1ccc2ccccc2c1 ZINC000145849052 342763560 /nfs/dbraw/zinc/76/35/60/342763560.db2.gz PPWVFNQQECKETD-INIZCTEOSA-N 0 0 224.303 3.157 10 30 BGEERN C#C[C@@](C)(O)CCc1ccc2ccccc2c1 ZINC000145849267 342763985 /nfs/dbraw/zinc/76/39/85/342763985.db2.gz PPWVFNQQECKETD-MRXNPFEDSA-N 0 0 224.303 3.157 10 30 BGEERN C/C=C\C(=O)c1ccc(C(F)(F)F)cc1 ZINC000145852982 344734086 /nfs/dbraw/zinc/73/40/86/344734086.db2.gz YZUBGSYBLGQSMG-IHWYPQMZSA-N 0 0 214.186 3.464 10 30 BGEERN COC1(c2cccc(C)c2)CCC(=NO)CC1 ZINC000145868324 345944901 /nfs/dbraw/zinc/94/49/01/345944901.db2.gz IQXHJTPBQFTNKY-UHFFFAOYSA-N 0 0 233.311 3.241 10 30 BGEERN Cc1cc(C#N)c(Cl)nc1C(C)(C)C ZINC000145901533 345233496 /nfs/dbraw/zinc/23/34/96/345233496.db2.gz IQWACIQOWGBZRF-UHFFFAOYSA-N 0 0 208.692 3.213 10 30 BGEERN COC1(c2ccc(C)cc2)CCC(=NO)CC1 ZINC000145917658 345945797 /nfs/dbraw/zinc/94/57/97/345945797.db2.gz SFOCFQBDWSXBMH-UHFFFAOYSA-N 0 0 233.311 3.241 10 30 BGEERN C[C@@H](C=O)Sc1ccc(Cl)cc1 ZINC000145943597 345003804 /nfs/dbraw/zinc/00/38/04/345003804.db2.gz XUSZCYOMFZCKHS-ZETCQYMHSA-N 0 0 200.690 3.020 10 30 BGEERN C[C@H](C=O)Sc1ccc(Cl)cc1 ZINC000145943817 345003847 /nfs/dbraw/zinc/00/38/47/345003847.db2.gz XUSZCYOMFZCKHS-SSDOTTSWSA-N 0 0 200.690 3.020 10 30 BGEERN Cc1cc(Oc2ccc(C#N)cc2C)ccn1 ZINC000146145448 343281333 /nfs/dbraw/zinc/28/13/33/343281333.db2.gz ZHAAWOFXIVHFBM-UHFFFAOYSA-N 0 0 224.263 3.362 10 30 BGEERN CCC1(C(=O)/C=C/c2ccc3c(c2)OCO3)CC1 ZINC000146165437 345958089 /nfs/dbraw/zinc/95/80/89/345958089.db2.gz BXIOBKKGCBSGSH-GQCTYLIASA-N 0 0 244.290 3.188 10 30 BGEERN O=CCc1cccc(Cl)c1C(F)(F)F ZINC000146181792 345087847 /nfs/dbraw/zinc/08/78/47/345087847.db2.gz VHISDBMMIVRDEO-UHFFFAOYSA-N 0 0 222.593 3.100 10 30 BGEERN C=CCc1cccc(CC=C)c1[N+](=O)[O-] ZINC000146617363 342770287 /nfs/dbraw/zinc/77/02/87/342770287.db2.gz ADHIKGLMYOFTPI-UHFFFAOYSA-N 0 0 203.241 3.052 10 30 BGEERN COc1ccc(/C=N\N=C/c2ccccc2)cc1 ZINC000146659994 175049778 /nfs/dbraw/zinc/04/97/78/175049778.db2.gz IGKAMOVQZRNZIR-LSQIQBGYSA-N 0 0 238.290 3.148 10 30 BGEERN COc1ccc(/C=N/N=C\c2ccccc2)cc1 ZINC000146660166 175049015 /nfs/dbraw/zinc/04/90/15/175049015.db2.gz IGKAMOVQZRNZIR-QJWWANOYSA-N 0 0 238.290 3.148 10 30 BGEERN COc1ccc(/C=N\N=C\c2ccccc2)cc1 ZINC000146660362 175049787 /nfs/dbraw/zinc/04/97/87/175049787.db2.gz IGKAMOVQZRNZIR-LZTIWXADSA-N 0 0 238.290 3.148 10 30 BGEERN CO/N=C(/Cc1ccc(F)cc1)c1ccccc1 ZINC000146700477 345983960 /nfs/dbraw/zinc/98/39/60/345983960.db2.gz WYCVMKKPROFVFD-ICFOKQHNSA-N 0 0 243.281 3.419 10 30 BGEERN CCCCCCCCOC(=S)NCC ZINC000146906134 345367334 /nfs/dbraw/zinc/36/73/34/345367334.db2.gz GEXAEQPJFXDNQV-UHFFFAOYSA-N 0 0 217.378 3.258 10 30 BGEERN CC(C)(C)OC(=O)C[C@@H](C#N)c1ccc(F)cc1 ZINC000147011498 342773334 /nfs/dbraw/zinc/77/33/34/342773334.db2.gz SACWAHWDMDTISW-NSHDSACASA-N 0 0 249.285 3.165 10 30 BGEERN CC(C)(C)OC(=O)C[C@H](C#N)c1ccc(F)cc1 ZINC000147011684 342773341 /nfs/dbraw/zinc/77/33/41/342773341.db2.gz SACWAHWDMDTISW-LLVKDONJSA-N 0 0 249.285 3.165 10 30 BGEERN COc1ccc(-c2ccccc2C#N)cc1C=O ZINC000147012492 342782776 /nfs/dbraw/zinc/78/27/76/342782776.db2.gz NZOZSINMNHYDPY-UHFFFAOYSA-N 0 0 237.258 3.046 10 30 BGEERN COc1ccc(-c2ccc(C#N)cc2)cc1C=O ZINC000147067135 342774752 /nfs/dbraw/zinc/77/47/52/342774752.db2.gz SOARQVZPTXQMCX-UHFFFAOYSA-N 0 0 237.258 3.046 10 30 BGEERN N#Cc1ccccc1Sc1ccc(CO)cc1 ZINC000147086528 343197886 /nfs/dbraw/zinc/19/78/86/343197886.db2.gz VAIBRQTWCMIXNV-UHFFFAOYSA-N 0 0 241.315 3.202 10 30 BGEERN N#Cc1cccc(Sc2ccccc2CO)c1 ZINC000147090466 342773716 /nfs/dbraw/zinc/77/37/16/342773716.db2.gz WFFLPZQUJVHRSN-UHFFFAOYSA-N 0 0 241.315 3.202 10 30 BGEERN Cn1cc(C2CCCCC2)c2ccc(C#N)nc21 ZINC000147569515 384844251 /nfs/dbraw/zinc/84/42/51/384844251.db2.gz LWNHBGVUWUMJRU-UHFFFAOYSA-N 0 0 239.322 3.493 10 30 BGEERN C=CC[C@H](CC)OC(=O)c1ccccc1 ZINC000147728915 342779200 /nfs/dbraw/zinc/77/92/00/342779200.db2.gz PGBKXBRPJFEHJG-LBPRGKRZSA-N 0 0 204.269 3.198 10 30 BGEERN C=CC[C@@H](CC)OC(=O)c1ccccc1 ZINC000147729114 342779196 /nfs/dbraw/zinc/77/91/96/342779196.db2.gz PGBKXBRPJFEHJG-GFCCVEGCSA-N 0 0 204.269 3.198 10 30 BGEERN C[C@H](N[C@@H]1CCC[C@H]1C#N)c1cccc(F)c1 ZINC000147759627 136273621 /nfs/dbraw/zinc/27/36/21/136273621.db2.gz KQXCMMMGCIWIHU-VHRBIJSZSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@H]1CCC[C@H]1C#N)c1cccc(F)c1 ZINC000147759823 136273336 /nfs/dbraw/zinc/27/33/36/136273336.db2.gz KQXCMMMGCIWIHU-JKOKRWQUSA-N 0 0 232.302 3.169 10 30 BGEERN O=CC1(c2ccccc2)CCC=CCC1 ZINC000147782349 346030391 /nfs/dbraw/zinc/03/03/91/346030391.db2.gz AINZOSXKWJTYOL-UHFFFAOYSA-N 0 0 200.281 3.254 10 30 BGEERN CCc1[nH]c(C)cc1-c1ccc(C#N)cc1 ZINC000147937088 342783455 /nfs/dbraw/zinc/78/34/55/342783455.db2.gz PPVOJNFWUCTGRY-UHFFFAOYSA-N 0 0 210.280 3.424 10 30 BGEERN CCc1cc(-c2ccc(C#N)cc2)c(C)[nH]1 ZINC000147973278 360554792 /nfs/dbraw/zinc/55/47/92/360554792.db2.gz WOKRMDSWFAOAQJ-UHFFFAOYSA-N 0 0 210.280 3.424 10 30 BGEERN C=C(C)C(=O)Oc1ccc(Cl)c(Cl)c1 ZINC000148125509 385182825 /nfs/dbraw/zinc/18/28/25/385182825.db2.gz GJDFASGVSPHJHB-UHFFFAOYSA-N 0 0 231.078 3.475 10 30 BGEERN C=CCSc1ccc(N)cc1Br ZINC000148205978 346500339 /nfs/dbraw/zinc/50/03/39/346500339.db2.gz OBWGXRDYRSKLRB-UHFFFAOYSA-N 0 0 244.157 3.309 10 30 BGEERN N#Cc1cccc(Sc2ccc(CO)cc2)c1 ZINC000148211955 343389835 /nfs/dbraw/zinc/38/98/35/343389835.db2.gz GHBOYFQXGKULSU-UHFFFAOYSA-N 0 0 241.315 3.202 10 30 BGEERN N#Cc1ccccc1Sc1cccc(CO)c1 ZINC000148258511 342789699 /nfs/dbraw/zinc/78/96/99/342789699.db2.gz RBARPYUOKMVKCV-UHFFFAOYSA-N 0 0 241.315 3.202 10 30 BGEERN C=CC[C@@H]1CCOC2(CCSCC2)C1 ZINC000148279861 346500361 /nfs/dbraw/zinc/50/03/61/346500361.db2.gz ZKLWTXOURAKKGG-LLVKDONJSA-N 0 0 212.358 3.255 10 30 BGEERN C=CC[C@H]1CCOC2(CCSCC2)C1 ZINC000148280067 345692271 /nfs/dbraw/zinc/69/22/71/345692271.db2.gz ZKLWTXOURAKKGG-NSHDSACASA-N 0 0 212.358 3.255 10 30 BGEERN C=CCc1cc(Br)ccc1F ZINC000148286620 583301703 /nfs/dbraw/zinc/30/17/03/583301703.db2.gz ZVAHESWMCLELNS-UHFFFAOYSA-N 0 0 215.065 3.317 10 30 BGEERN N#Cc1ccc(-c2ccc3c(c2)CC[C@H]3O)cc1 ZINC000148294023 342789894 /nfs/dbraw/zinc/78/98/94/342789894.db2.gz VPLDCGQKSRIHEC-MRXNPFEDSA-N 0 0 235.286 3.205 10 30 BGEERN N#Cc1ccc(-c2ccc3c(c2)CC[C@@H]3O)cc1 ZINC000148294213 342789904 /nfs/dbraw/zinc/78/99/04/342789904.db2.gz VPLDCGQKSRIHEC-INIZCTEOSA-N 0 0 235.286 3.205 10 30 BGEERN C=CCc1ccc(OCC)c(OCC)c1 ZINC000148298212 566441370 /nfs/dbraw/zinc/44/13/70/566441370.db2.gz ILODOROHIWUECT-UHFFFAOYSA-N 0 0 206.285 3.213 10 30 BGEERN C=CCc1cscc1Br ZINC000148300997 343196231 /nfs/dbraw/zinc/19/62/31/343196231.db2.gz IRWXYHURODAQDH-UHFFFAOYSA-N 0 0 203.104 3.239 10 30 BGEERN COc1cccc([C@H](C)N[C@@H]2CCC[C@H]2C#N)c1 ZINC000148338517 384465090 /nfs/dbraw/zinc/46/50/90/384465090.db2.gz AJQZEJGQTXSVSU-CORIIIEPSA-N 0 0 244.338 3.038 10 30 BGEERN COc1cccc([C@H](C)N[C@H]2CCC[C@H]2C#N)c1 ZINC000148338730 384465950 /nfs/dbraw/zinc/46/59/50/384465950.db2.gz AJQZEJGQTXSVSU-WHOFXGATSA-N 0 0 244.338 3.038 10 30 BGEERN c1ccc2c(c1)CCC[C@@H]2CC[C@@H]1CO1 ZINC000148343735 346028783 /nfs/dbraw/zinc/02/87/83/346028783.db2.gz NASXOLCVPFOEIT-CHWSQXEVSA-N 0 0 202.297 3.286 10 30 BGEERN c1ccc2c(c1)CCC[C@H]2CC[C@@H]1CO1 ZINC000148343897 346029087 /nfs/dbraw/zinc/02/90/87/346029087.db2.gz NASXOLCVPFOEIT-QWHCGFSZSA-N 0 0 202.297 3.286 10 30 BGEERN c1ccc2c(c1)CCC[C@@H]2CC[C@H]1CO1 ZINC000148344029 346034972 /nfs/dbraw/zinc/03/49/72/346034972.db2.gz NASXOLCVPFOEIT-OLZOCXBDSA-N 0 0 202.297 3.286 10 30 BGEERN c1ccc2c(c1)CCC[C@H]2CC[C@H]1CO1 ZINC000148344175 346028754 /nfs/dbraw/zinc/02/87/54/346028754.db2.gz NASXOLCVPFOEIT-STQMWFEESA-N 0 0 202.297 3.286 10 30 BGEERN CN1c2ccccc2Oc2cc(C#N)ccc21 ZINC000148352020 342790676 /nfs/dbraw/zinc/79/06/76/342790676.db2.gz YLQLMVVRNCYEJQ-UHFFFAOYSA-N 0 0 222.247 3.432 10 30 BGEERN CCc1[nH]c(C)c(C#N)c1-c1ccc(C#N)cc1 ZINC000148364897 342790514 /nfs/dbraw/zinc/79/05/14/342790514.db2.gz XRLXLDIVZJQFLM-UHFFFAOYSA-N 0 0 235.290 3.296 10 30 BGEERN CC#CCOc1cc(C)c(C=O)c2ccccc12 ZINC000148699147 342792415 /nfs/dbraw/zinc/79/24/15/342792415.db2.gz ZXGCBVPTBKSILH-UHFFFAOYSA-N 0 0 238.286 3.363 10 30 BGEERN Cc1ccc2c(c1)C([O-])=C(c1ccncc1)C2=O ZINC000148722227 346041591 /nfs/dbraw/zinc/04/15/91/346041591.db2.gz HLLITEIKZUWENJ-UHFFFAOYSA-N 0 0 237.258 3.013 10 30 BGEERN Cc1cc(N)ccc1OCc1ccccc1C#N ZINC000148725735 346420096 /nfs/dbraw/zinc/42/00/96/346420096.db2.gz QMKSBWLGKQSLAY-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN O=C(/C=C/Cl)c1ccccc1Br ZINC000148728709 346041690 /nfs/dbraw/zinc/04/16/90/346041690.db2.gz GJQQQBQQTZWQOB-AATRIKPKSA-N 0 0 245.503 3.384 10 30 BGEERN CC#CCOc1ccc(C=O)c2ccccc12 ZINC000148744652 342792536 /nfs/dbraw/zinc/79/25/36/342792536.db2.gz DAPZOGDWXPOEOG-UHFFFAOYSA-N 0 0 224.259 3.054 10 30 BGEERN N#Cc1ccc(Sc2cccc(CO)c2)cc1 ZINC000148829322 342792614 /nfs/dbraw/zinc/79/26/14/342792614.db2.gz ZIQCDAAAAFODEJ-UHFFFAOYSA-N 0 0 241.315 3.202 10 30 BGEERN C=C(C)C(=O)Oc1ccc(Cl)cc1Cl ZINC000148885297 187302122 /nfs/dbraw/zinc/30/21/22/187302122.db2.gz GWTKXURKPNYOPX-UHFFFAOYSA-N 0 0 231.078 3.475 10 30 BGEERN CCC#CCOc1ccc(C=O)c2ccccc12 ZINC000148906706 342792412 /nfs/dbraw/zinc/79/24/12/342792412.db2.gz QAOLPAIKBVZLRD-UHFFFAOYSA-N 0 0 238.286 3.445 10 30 BGEERN N#Cc1cccc(-c2ccc3c(c2)CC[C@H]3O)c1 ZINC000149148167 342792768 /nfs/dbraw/zinc/79/27/68/342792768.db2.gz BEDXEPVGWUCCOM-MRXNPFEDSA-N 0 0 235.286 3.205 10 30 BGEERN N#Cc1cccc(-c2ccc3c(c2)CC[C@@H]3O)c1 ZINC000149148375 343422203 /nfs/dbraw/zinc/42/22/03/343422203.db2.gz 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BGEERN O=CC[C@@H]1CCC=C1c1cc(F)ccc1F ZINC000149783679 346155563 /nfs/dbraw/zinc/15/55/63/346155563.db2.gz QENBYCYTRJPDGC-VIFPVBQESA-N 0 0 222.234 3.347 10 30 BGEERN O=CC[C@H]1CCC=C1c1ccc(F)cc1 ZINC000149784364 346155403 /nfs/dbraw/zinc/15/54/03/346155403.db2.gz MPNBOIJIVQQEAW-SNVBAGLBSA-N 0 0 204.244 3.208 10 30 BGEERN O=CC[C@@H]1CCC=C1c1ccc(F)cc1 ZINC000149784557 346155308 /nfs/dbraw/zinc/15/53/08/346155308.db2.gz MPNBOIJIVQQEAW-JTQLQIEISA-N 0 0 204.244 3.208 10 30 BGEERN N#Cc1nc2ccccc2nc1Cc1ccccc1 ZINC000149788843 342794933 /nfs/dbraw/zinc/79/49/33/342794933.db2.gz CLTZYHIDYPMJBU-UHFFFAOYSA-N 0 0 245.285 3.092 10 30 BGEERN Cc1ccc(CC#N)c(Br)c1Cl ZINC000149795153 343450193 /nfs/dbraw/zinc/45/01/93/343450193.db2.gz SYWWMZRJKOIHFE-UHFFFAOYSA-N 0 0 244.519 3.477 10 30 BGEERN N#CCN1Cc2ccccc2Cc2ccccc21 ZINC000149808744 342794926 /nfs/dbraw/zinc/79/49/26/342794926.db2.gz AXHRAKUOXSXKEP-UHFFFAOYSA-N 0 0 234.302 3.121 10 30 BGEERN N#Cc1ccc(Sc2ccccc2CO)cc1 ZINC000149850864 342794945 /nfs/dbraw/zinc/79/49/45/342794945.db2.gz UZCZCYNEVPNKKJ-UHFFFAOYSA-N 0 0 241.315 3.202 10 30 BGEERN COc1ccc(/C=C/c2cccc(C#N)n2)cc1 ZINC000149864752 342794279 /nfs/dbraw/zinc/79/42/79/342794279.db2.gz MUBMUBOOWQULMM-VMPITWQZSA-N 0 0 236.274 3.132 10 30 BGEERN N#Cc1cccc(/C=C/c2cccc(F)c2)n1 ZINC000149883357 342794733 /nfs/dbraw/zinc/79/47/33/342794733.db2.gz MVMOSYRXGGAGOB-BQYQJAHWSA-N 0 0 224.238 3.263 10 30 BGEERN N#Cc1cccc(/C=C/c2ccc(F)cc2)n1 ZINC000149913555 342794652 /nfs/dbraw/zinc/79/46/52/342794652.db2.gz QCAFTOOEDISVRB-RMKNXTFCSA-N 0 0 224.238 3.263 10 30 BGEERN N#Cc1cccc(/C=C/c2ccccc2F)n1 ZINC000149927470 346165027 /nfs/dbraw/zinc/16/50/27/346165027.db2.gz GRAJXPFMPCDPSP-CMDGGOBGSA-N 0 0 224.238 3.263 10 30 BGEERN CC(C)Oc1ccc2cc(C(=O)CC#N)[nH]c2c1 ZINC000149990742 347584323 /nfs/dbraw/zinc/58/43/23/347584323.db2.gz JGMOFJMBPCOTCI-UHFFFAOYSA-N 0 0 242.278 3.051 10 30 BGEERN CC(C)Oc1cccc2[nH]c(C(=O)CC#N)cc21 ZINC000150009435 344419256 /nfs/dbraw/zinc/41/92/56/344419256.db2.gz 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DDYYGEVSZRNGPJ-HUUCEWRRSA-N 0 0 243.350 3.216 10 30 BGEERN C[C@H](C#N)NC(=O)C=C1CCC(C(C)(C)C)CC1 ZINC000152326501 641557306 /nfs/dbraw/zinc/55/73/06/641557306.db2.gz XHBPWOFNSADOEZ-JTDNENJMSA-N 0 0 248.370 3.177 10 30 BGEERN C=CCCCCCN(C)C(=O)N[C@H](C)C(C)C ZINC000153477946 368903305 /nfs/dbraw/zinc/90/33/05/368903305.db2.gz KGCIFVMBVIUDRX-CYBMUJFWSA-N 0 0 240.391 3.419 10 30 BGEERN C=CCCCCCN(C)C(=O)N[C@@H](C)C(C)C ZINC000153478078 368903053 /nfs/dbraw/zinc/90/30/53/368903053.db2.gz KGCIFVMBVIUDRX-ZDUSSCGKSA-N 0 0 240.391 3.419 10 30 BGEERN C=CCN(C)C(=O)N[C@H](C)c1ccc(CC)cc1 ZINC000153534021 166318541 /nfs/dbraw/zinc/31/85/41/166318541.db2.gz QZSDQSLYUSPENA-GFCCVEGCSA-N 0 0 246.354 3.137 10 30 BGEERN C=CCN(C)C(=O)N[C@@H](C)c1ccc(CC)cc1 ZINC000153534097 166317163 /nfs/dbraw/zinc/31/71/63/166317163.db2.gz QZSDQSLYUSPENA-LBPRGKRZSA-N 0 0 246.354 3.137 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1ccc(C(F)(F)F)c(C#N)c1 ZINC000154047811 134661696 /nfs/dbraw/zinc/66/16/96/134661696.db2.gz OVBXMRWYDMVILE-HQJQHLMTSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@H]1C[C@@H]1Nc1ccc(C(F)(F)F)c(C#N)c1 ZINC000154048002 371072395 /nfs/dbraw/zinc/07/23/95/371072395.db2.gz OVBXMRWYDMVILE-CPCISQLKSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@@H]1C[C@H]1Nc1ccc(C(F)(F)F)c(C#N)c1 ZINC000154048095 371072272 /nfs/dbraw/zinc/07/22/72/371072272.db2.gz OVBXMRWYDMVILE-RDDDGLTNSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@H]1C[C@H]1Nc1ccc(C(F)(F)F)c(C#N)c1 ZINC000154048195 371072699 /nfs/dbraw/zinc/07/26/99/371072699.db2.gz OVBXMRWYDMVILE-WRWORJQWSA-N 0 0 240.228 3.397 10 30 BGEERN C[C@H](NCC#N)c1ccc(C(C)(C)C)cc1 ZINC000154364995 360794890 /nfs/dbraw/zinc/79/48/90/360794890.db2.gz VOQKFKIJIODWDE-NSHDSACASA-N 0 0 216.328 3.158 10 30 BGEERN C[C@@H](NCC#N)c1ccc(C(C)(C)C)cc1 ZINC000154365101 134668747 /nfs/dbraw/zinc/66/87/47/134668747.db2.gz VOQKFKIJIODWDE-LLVKDONJSA-N 0 0 216.328 3.158 10 30 BGEERN CC#CCCNc1ccc(Br)cc1 ZINC000155105145 384696725 /nfs/dbraw/zinc/69/67/25/384696725.db2.gz DZXHSUXEUDFRAI-UHFFFAOYSA-N 0 0 238.128 3.274 10 30 BGEERN CC#CCCNc1cccc(Br)c1 ZINC000155105377 388354142 /nfs/dbraw/zinc/35/41/42/388354142.db2.gz SUXCWPQJMOHBEN-UHFFFAOYSA-N 0 0 238.128 3.274 10 30 BGEERN CC#CCCNc1ccccc1Br ZINC000155120232 388355587 /nfs/dbraw/zinc/35/55/87/388355587.db2.gz XFXLAGQFPYCKTR-UHFFFAOYSA-N 0 0 238.128 3.274 10 30 BGEERN CC#CCCN1CCCC[C@@H]1c1nccs1 ZINC000155332524 191080778 /nfs/dbraw/zinc/08/07/78/191080778.db2.gz QZFZDZHXGNEKHB-GFCCVEGCSA-N 0 0 234.368 3.084 10 30 BGEERN CC#CCCN1CCCC[C@H]1c1nccs1 ZINC000155332628 384712459 /nfs/dbraw/zinc/71/24/59/384712459.db2.gz QZFZDZHXGNEKHB-LBPRGKRZSA-N 0 0 234.368 3.084 10 30 BGEERN C#CCCCCNC(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000156473378 345163342 /nfs/dbraw/zinc/16/33/42/345163342.db2.gz KIFGGDSGQMKPKW-HUUCEWRRSA-N 0 0 247.382 3.123 10 30 BGEERN C#CCCCCNC(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000156473518 345163304 /nfs/dbraw/zinc/16/33/04/345163304.db2.gz KIFGGDSGQMKPKW-CABCVRRESA-N 0 0 247.382 3.123 10 30 BGEERN C#CCCCCNC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000156473650 345163106 /nfs/dbraw/zinc/16/31/06/345163106.db2.gz KIFGGDSGQMKPKW-LSDHHAIUSA-N 0 0 247.382 3.123 10 30 BGEERN C#CCCCCNC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000156473759 345163364 /nfs/dbraw/zinc/16/33/64/345163364.db2.gz KIFGGDSGQMKPKW-GJZGRUSLSA-N 0 0 247.382 3.123 10 30 BGEERN C=C(C)CNC(=O)N[C@H](C)c1ccc(CC)cc1 ZINC000156489981 326234101 /nfs/dbraw/zinc/23/41/01/326234101.db2.gz CSJXGSLTRDSCAQ-GFCCVEGCSA-N 0 0 246.354 3.185 10 30 BGEERN C=C(C)CNC(=O)N[C@@H](C)c1ccc(CC)cc1 ZINC000156490109 326234122 /nfs/dbraw/zinc/23/41/22/326234122.db2.gz CSJXGSLTRDSCAQ-LBPRGKRZSA-N 0 0 246.354 3.185 10 30 BGEERN Cc1cc(NCc2ccccc2)c(C#N)c(C)n1 ZINC000156534696 371442009 /nfs/dbraw/zinc/44/20/09/371442009.db2.gz JIEBZIODSCBQCD-UHFFFAOYSA-N 0 0 237.306 3.182 10 30 BGEERN Cc1cc(N(C)C2CCCCC2)c(C#N)c(C)n1 ZINC000156534859 371442477 /nfs/dbraw/zinc/44/24/77/371442477.db2.gz NPMRWVFGQHZFEB-UHFFFAOYSA-N 0 0 243.354 3.339 10 30 BGEERN Cc1cc(N2C[C@H](C)C[C@H](C)C2)c(C#N)c(C)n1 ZINC000156536447 371442716 /nfs/dbraw/zinc/44/27/16/371442716.db2.gz FYBOQAUFPJDSCK-PHIMTYICSA-N 0 0 243.354 3.052 10 30 BGEERN Cc1cc(N2C[C@@H](C)C[C@H](C)C2)c(C#N)c(C)n1 ZINC000156536566 371441810 /nfs/dbraw/zinc/44/18/10/371441810.db2.gz FYBOQAUFPJDSCK-QWRGUYRKSA-N 0 0 243.354 3.052 10 30 BGEERN Cc1cc(N2C[C@H](C)C[C@@H](C)C2)c(C#N)c(C)n1 ZINC000156536690 371441740 /nfs/dbraw/zinc/44/17/40/371441740.db2.gz FYBOQAUFPJDSCK-GHMZBOCLSA-N 0 0 243.354 3.052 10 30 BGEERN Cc1cc(N2CCc3ccccc32)c(C#N)c(C)n1 ZINC000156536998 371441619 /nfs/dbraw/zinc/44/16/19/371441619.db2.gz OSNWBXXUZLOSPP-UHFFFAOYSA-N 0 0 249.317 3.264 10 30 BGEERN CC[C@@H]1CCCN(c2cc(C)nc(C)c2C#N)C1 ZINC000156541765 371446737 /nfs/dbraw/zinc/44/67/37/371446737.db2.gz HZSGYVXZYVCSEP-CYBMUJFWSA-N 0 0 243.354 3.197 10 30 BGEERN CC[C@H]1CCCN(c2cc(C)nc(C)c2C#N)C1 ZINC000156541865 371447866 /nfs/dbraw/zinc/44/78/66/371447866.db2.gz HZSGYVXZYVCSEP-ZDUSSCGKSA-N 0 0 243.354 3.197 10 30 BGEERN Cc1cc(Sc2nccs2)c(C#N)c(C)n1 ZINC000156543841 371446467 /nfs/dbraw/zinc/44/64/67/371446467.db2.gz CUAYWSGKFHVYSE-UHFFFAOYSA-N 0 0 247.348 3.178 10 30 BGEERN Cc1cc(NC[C@H]2CC=CCC2)c(C#N)c(C)n1 ZINC000156544452 371446684 /nfs/dbraw/zinc/44/66/84/371446684.db2.gz GIBFQVXXWOSGEZ-ZDUSSCGKSA-N 0 0 241.338 3.338 10 30 BGEERN Cc1cc(NC[C@@H]2CC=CCC2)c(C#N)c(C)n1 ZINC000156544569 134723174 /nfs/dbraw/zinc/72/31/74/134723174.db2.gz GIBFQVXXWOSGEZ-CYBMUJFWSA-N 0 0 241.338 3.338 10 30 BGEERN Cc1cc(N2CCC[C@H](C)CC2)c(C#N)c(C)n1 ZINC000156544848 345174573 /nfs/dbraw/zinc/17/45/73/345174573.db2.gz LFDKAZKPLFOPOA-NSHDSACASA-N 0 0 243.354 3.197 10 30 BGEERN Cc1cc(N2CCC[C@@H](C)CC2)c(C#N)c(C)n1 ZINC000156544972 371447645 /nfs/dbraw/zinc/44/76/45/371447645.db2.gz LFDKAZKPLFOPOA-LLVKDONJSA-N 0 0 243.354 3.197 10 30 BGEERN CC(=O)C=C(C)c1ccc(Cl)s1 ZINC000157307630 344013283 /nfs/dbraw/zinc/01/32/83/344013283.db2.gz LIAGPHBVPJCIBT-WAYWQWQTSA-N 0 0 200.690 3.394 10 30 BGEERN Cc1cc(NC2CCCCC2)c(C#N)c(C)n1 ZINC000157369029 487838163 /nfs/dbraw/zinc/83/81/63/487838163.db2.gz ZIDXEDWQMPVVMG-UHFFFAOYSA-N 0 0 229.327 3.315 10 30 BGEERN Cc1cc(Nc2ccccc2)c(C#N)c(C)n1 ZINC000157369190 631299101 /nfs/dbraw/zinc/29/91/01/631299101.db2.gz KBPGSDIRCJQIHC-UHFFFAOYSA-N 0 0 223.279 3.314 10 30 BGEERN Cc1cc(Nc2ccc(F)cc2)c(C#N)c(C)n1 ZINC000157375819 344032537 /nfs/dbraw/zinc/03/25/37/344032537.db2.gz AWKYKHREJRTICY-UHFFFAOYSA-N 0 0 241.269 3.453 10 30 BGEERN Cc1cc(N2CCCCCCC2)c(C#N)c(C)n1 ZINC000157382694 398250352 /nfs/dbraw/zinc/25/03/52/398250352.db2.gz BUJBZKOUYOIGLA-UHFFFAOYSA-N 0 0 243.354 3.341 10 30 BGEERN CC[C@@H](C)CN(C)c1cc(C)nc(C)c1C#N ZINC000157388623 398250415 /nfs/dbraw/zinc/25/04/15/398250415.db2.gz VPCFISHGEGVEOL-SNVBAGLBSA-N 0 0 231.343 3.052 10 30 BGEERN CC[C@H](C)CN(C)c1cc(C)nc(C)c1C#N ZINC000157388786 410065969 /nfs/dbraw/zinc/06/59/69/410065969.db2.gz VPCFISHGEGVEOL-JTQLQIEISA-N 0 0 231.343 3.052 10 30 BGEERN Cc1cc(N[C@@H](C)c2ccco2)c(C#N)c(C)n1 ZINC000157392892 344083520 /nfs/dbraw/zinc/08/35/20/344083520.db2.gz LIZLFYMTWMCAPZ-NSHDSACASA-N 0 0 241.294 3.336 10 30 BGEERN Cc1cc(N[C@H](C)c2ccco2)c(C#N)c(C)n1 ZINC000157393047 398319124 /nfs/dbraw/zinc/31/91/24/398319124.db2.gz LIZLFYMTWMCAPZ-LLVKDONJSA-N 0 0 241.294 3.336 10 30 BGEERN Cc1cc(N(C)CCC(C)C)c(C#N)c(C)n1 ZINC000157404379 384423951 /nfs/dbraw/zinc/42/39/51/384423951.db2.gz NRIMAGKVWTYODY-UHFFFAOYSA-N 0 0 231.343 3.052 10 30 BGEERN Cc1cc(NCc2ccsc2)c(C#N)c(C)n1 ZINC000157432744 398260521 /nfs/dbraw/zinc/26/05/21/398260521.db2.gz OXOCVLSHMZKWQA-UHFFFAOYSA-N 0 0 243.335 3.244 10 30 BGEERN Cc1cc(N[C@@H]2CCC[C@@H]2C)c(C#N)c(C)n1 ZINC000157433245 398260713 /nfs/dbraw/zinc/26/07/13/398260713.db2.gz ODNIAWCSVRIICG-TVQRCGJNSA-N 0 0 229.327 3.171 10 30 BGEERN Cc1cc(N[C@H]2CCC[C@@H]2C)c(C#N)c(C)n1 ZINC000157433391 384451292 /nfs/dbraw/zinc/45/12/92/384451292.db2.gz ODNIAWCSVRIICG-ZANVPECISA-N 0 0 229.327 3.171 10 30 BGEERN Cc1cc(N[C@@H]2CCC[C@H]2C)c(C#N)c(C)n1 ZINC000157433527 384451602 /nfs/dbraw/zinc/45/16/02/384451602.db2.gz ODNIAWCSVRIICG-NOZJJQNGSA-N 0 0 229.327 3.171 10 30 BGEERN Cc1cc(N[C@H]2CCC[C@H]2C)c(C#N)c(C)n1 ZINC000157433672 398260575 /nfs/dbraw/zinc/26/05/75/398260575.db2.gz ODNIAWCSVRIICG-RNCFNFMXSA-N 0 0 229.327 3.171 10 30 BGEERN Cc1cc(N(C)CC2CCCC2)c(C#N)c(C)n1 ZINC000157436666 384450314 /nfs/dbraw/zinc/45/03/14/384450314.db2.gz REAPJVMMLRUCBA-UHFFFAOYSA-N 0 0 243.354 3.197 10 30 BGEERN Cc1cc(N[C@H]2CC=CCC2)c(C#N)c(C)n1 ZINC000157452524 178188543 /nfs/dbraw/zinc/18/85/43/178188543.db2.gz JAEUROJZFMLAGM-LBPRGKRZSA-N 0 0 227.311 3.091 10 30 BGEERN Cc1cc(N[C@@H]2CC=CCC2)c(C#N)c(C)n1 ZINC000157452689 178181418 /nfs/dbraw/zinc/18/14/18/178181418.db2.gz JAEUROJZFMLAGM-GFCCVEGCSA-N 0 0 227.311 3.091 10 30 BGEERN Cc1cc(Oc2ccc(C#N)cc2)c(C#N)c(C)n1 ZINC000157476737 386228510 /nfs/dbraw/zinc/22/85/10/386228510.db2.gz TUUUYQPHOJPSNV-UHFFFAOYSA-N 0 0 249.273 3.234 10 30 BGEERN Cc1ccc(Oc2cc(C)nc(C)c2C#N)cn1 ZINC000157485208 385195714 /nfs/dbraw/zinc/19/57/14/385195714.db2.gz XBPIEYBXSQLURZ-UHFFFAOYSA-N 0 0 239.278 3.066 10 30 BGEERN N#CCCc1cccc(F)c1Br ZINC000157528330 342795989 /nfs/dbraw/zinc/79/59/89/342795989.db2.gz SZMOCPATRKLEBW-UHFFFAOYSA-N 0 0 228.064 3.044 10 30 BGEERN CC[C@H](Nc1cc(C#N)cc(C)n1)C(C)C ZINC000157573341 384221226 /nfs/dbraw/zinc/22/12/26/384221226.db2.gz FLCHPQUPQUFKMC-LBPRGKRZSA-N 0 0 217.316 3.108 10 30 BGEERN CC[C@@H](Nc1cc(C#N)cc(C)n1)C(C)C ZINC000157573468 384221630 /nfs/dbraw/zinc/22/16/30/384221630.db2.gz FLCHPQUPQUFKMC-GFCCVEGCSA-N 0 0 217.316 3.108 10 30 BGEERN Cc1cc(Sc2ccncc2)c(C#N)c(C)n1 ZINC000157574863 384218677 /nfs/dbraw/zinc/21/86/77/384218677.db2.gz OWAVJICOAVCNCR-UHFFFAOYSA-N 0 0 241.319 3.116 10 30 BGEERN C=CCCC(=O)N[C@@H]1CCCc2cc(F)ccc21 ZINC000157631168 326287832 /nfs/dbraw/zinc/28/78/32/326287832.db2.gz VIQQUKMDBWNXEW-CQSZACIVSA-N 0 0 247.313 3.286 10 30 BGEERN C=CCCC(=O)N[C@H]1CCCc2cc(F)ccc21 ZINC000157631314 326287728 /nfs/dbraw/zinc/28/77/28/326287728.db2.gz VIQQUKMDBWNXEW-AWEZNQCLSA-N 0 0 247.313 3.286 10 30 BGEERN CC[C@@H](C)Sc1cc(C#N)cc(C)n1 ZINC000157650054 342811244 /nfs/dbraw/zinc/81/12/44/342811244.db2.gz ROLQADRRLRXTLC-SECBINFHSA-N 0 0 206.314 3.152 10 30 BGEERN CC[C@H](C)Sc1cc(C#N)cc(C)n1 ZINC000157650198 342811335 /nfs/dbraw/zinc/81/13/35/342811335.db2.gz ROLQADRRLRXTLC-VIFPVBQESA-N 0 0 206.314 3.152 10 30 BGEERN Cc1cc(C#N)cc(SC(C)(C)C)n1 ZINC000157650499 342810397 /nfs/dbraw/zinc/81/03/97/342810397.db2.gz IHHZTUNGQGMCGM-UHFFFAOYSA-N 0 0 206.314 3.152 10 30 BGEERN Cc1cc(C#N)cc(SCC(C)C)n1 ZINC000157650804 342810824 /nfs/dbraw/zinc/81/08/24/342810824.db2.gz FUBTXWZBABFFJD-UHFFFAOYSA-N 0 0 206.314 3.010 10 30 BGEERN CC#CCCNc1ccc(C)cc1Cl ZINC000157765379 343234775 /nfs/dbraw/zinc/23/47/75/343234775.db2.gz FSIHUPXMCPTBDM-UHFFFAOYSA-N 0 0 207.704 3.474 10 30 BGEERN CC#CCCNc1cc(Cl)ccc1C ZINC000157767587 343236926 /nfs/dbraw/zinc/23/69/26/343236926.db2.gz UGMPPBROGGDHDQ-UHFFFAOYSA-N 0 0 207.704 3.474 10 30 BGEERN CC#CCCNc1cc(Cl)ccc1F ZINC000157769686 343239881 /nfs/dbraw/zinc/23/98/81/343239881.db2.gz NPGXFQLNCJCPRG-UHFFFAOYSA-N 0 0 211.667 3.304 10 30 BGEERN CSCCCCNc1cc(C)nc(C)c1C#N ZINC000158082198 385335582 /nfs/dbraw/zinc/33/55/82/385335582.db2.gz PTEMIDHIXVUABO-UHFFFAOYSA-N 0 0 249.383 3.125 10 30 BGEERN CSC(C)(C)CNc1cc(C)nc(C)c1C#N ZINC000158084504 384857665 /nfs/dbraw/zinc/85/76/65/384857665.db2.gz YSOOGRCPGZOHTP-UHFFFAOYSA-N 0 0 249.383 3.124 10 30 BGEERN Cc1cc(NCCC2CCC2)c(C#N)c(C)n1 ZINC000158085380 384831733 /nfs/dbraw/zinc/83/17/33/384831733.db2.gz HCMUEJDKINLIHZ-UHFFFAOYSA-N 0 0 229.327 3.172 10 30 BGEERN C=C=CC(=O)c1cc2cc(F)ccc2s1 ZINC000158212954 344567184 /nfs/dbraw/zinc/56/71/84/344567184.db2.gz UUCAOVXAMVTZGL-UHFFFAOYSA-N 0 0 218.252 3.246 10 30 BGEERN C=C[C@H](C)[NH2+]C[C@H](O)c1ccc2ccccc2c1 ZINC000158223749 343200941 /nfs/dbraw/zinc/20/09/41/343200941.db2.gz YIAFZQFLOCLOCH-LRDDRELGSA-N 0 0 241.334 3.037 10 30 BGEERN C=C[C@@H](C)[NH2+]C[C@H](O)c1ccc2ccccc2c1 ZINC000158223908 343200867 /nfs/dbraw/zinc/20/08/67/343200867.db2.gz YIAFZQFLOCLOCH-WBMJQRKESA-N 0 0 241.334 3.037 10 30 BGEERN C=C[C@H](C)[NH2+]C[C@@H](O)c1ccc2ccccc2c1 ZINC000158224054 343200751 /nfs/dbraw/zinc/20/07/51/343200751.db2.gz YIAFZQFLOCLOCH-BLLLJJGKSA-N 0 0 241.334 3.037 10 30 BGEERN C=C(Cl)CNc1ccc(Br)cn1 ZINC000158637489 344704701 /nfs/dbraw/zinc/70/47/01/344704701.db2.gz QITXXJAZVUQXGV-UHFFFAOYSA-N 0 0 247.523 3.009 10 30 BGEERN C#Cc1cccc(NCc2cccc(F)c2O)c1 ZINC000158661194 632478853 /nfs/dbraw/zinc/47/88/53/632478853.db2.gz BJSWBTLXLDLKEC-UHFFFAOYSA-N 0 0 241.265 3.125 10 30 BGEERN C/C=C/CCNc1nc2c(cc1C#N)CCCC2 ZINC000158797437 134749037 /nfs/dbraw/zinc/74/90/37/134749037.db2.gz VBMBWCITVCCSKB-NSCUHMNNSA-N 0 0 241.338 3.210 10 30 BGEERN C=C(C)[C@H](NN)c1cc(Cl)ccc1Cl ZINC000158814825 345379749 /nfs/dbraw/zinc/37/97/49/345379749.db2.gz XWOYYBONSLKGOX-JTQLQIEISA-N 0 0 231.126 3.074 10 30 BGEERN C=C(C)[C@@H](NN)c1cc(Cl)ccc1Cl ZINC000158814962 345506972 /nfs/dbraw/zinc/50/69/72/345506972.db2.gz XWOYYBONSLKGOX-SNVBAGLBSA-N 0 0 231.126 3.074 10 30 BGEERN C=C(C)[C@H](NN)c1c(Cl)cccc1Cl ZINC000158825443 345536502 /nfs/dbraw/zinc/53/65/02/345536502.db2.gz PDAVJPAUEAUACU-JTQLQIEISA-N 0 0 231.126 3.074 10 30 BGEERN C=C(C)[C@@H](NN)c1c(Cl)cccc1Cl ZINC000158825581 345378206 /nfs/dbraw/zinc/37/82/06/345378206.db2.gz PDAVJPAUEAUACU-SNVBAGLBSA-N 0 0 231.126 3.074 10 30 BGEERN C=C(C)[C@@H](C#N)Nc1cccc(Cl)c1 ZINC000158869914 345691606 /nfs/dbraw/zinc/69/16/06/345691606.db2.gz YODBTUPZWMGISW-LLVKDONJSA-N 0 0 206.676 3.220 10 30 BGEERN C=C(C)[C@H](C#N)Nc1cccc(Cl)c1 ZINC000158870042 345692206 /nfs/dbraw/zinc/69/22/06/345692206.db2.gz YODBTUPZWMGISW-NSHDSACASA-N 0 0 206.676 3.220 10 30 BGEERN C=CCC(=O)c1csc(Br)c1 ZINC000158946599 346603152 /nfs/dbraw/zinc/60/31/52/346603152.db2.gz MPSMGEYIQAPMFV-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN CC=C=CC(=O)c1csc(Br)c1 ZINC000159032180 345398385 /nfs/dbraw/zinc/39/83/85/345398385.db2.gz HYSILYYYOQDRLJ-UHFFFAOYSA-N 0 0 243.125 3.107 10 30 BGEERN O=CCCSCc1ccc(Cl)cc1 ZINC000159112591 347257123 /nfs/dbraw/zinc/25/71/23/347257123.db2.gz BSYWVJGJZBRMTQ-UHFFFAOYSA-N 0 0 214.717 3.162 10 30 BGEERN SCc1ccc(Cl)c2cccnc12 ZINC000159287940 349949334 /nfs/dbraw/zinc/94/93/34/349949334.db2.gz TUARVPRZMCTMJF-UHFFFAOYSA-N 0 0 209.701 3.318 10 30 BGEERN COC1(C(=O)C=C(C)C)CCC(C)CC1 ZINC000159418776 350126240 /nfs/dbraw/zinc/12/62/40/350126240.db2.gz DMQFMQXSEUGEGR-UHFFFAOYSA-N 0 0 210.317 3.117 10 30 BGEERN C=CCNc1ncc(Cl)cc1Br ZINC000159583836 350910562 /nfs/dbraw/zinc/91/05/62/350910562.db2.gz UUKLVRDZAAGCPO-UHFFFAOYSA-N 0 0 247.523 3.095 10 30 BGEERN N#CC1(Cc2cncs2)CCCCC1 ZINC000159808038 351003585 /nfs/dbraw/zinc/00/35/85/351003585.db2.gz SNHDZZDDYYZVMV-UHFFFAOYSA-N 0 0 206.314 3.160 10 30 BGEERN Cc1cc(F)ccc1C(=O)C1=CCCC1 ZINC000159862543 351014678 /nfs/dbraw/zinc/01/46/78/351014678.db2.gz BNNKMDSSCFBMIC-UHFFFAOYSA-N 0 0 204.244 3.427 10 30 BGEERN Cc1cc(C)c(NCC#N)c(Br)c1 ZINC000159863441 351014906 /nfs/dbraw/zinc/01/49/06/351014906.db2.gz NSEWNOQTYDRKBV-UHFFFAOYSA-N 0 0 239.116 3.001 10 30 BGEERN C[C@H](N[C@@H]1CCC[C@H]1C#N)c1ccc(F)cc1 ZINC000159866954 345573836 /nfs/dbraw/zinc/57/38/36/345573836.db2.gz KDBDKNOLTTYETR-VHRBIJSZSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@H]1CCC[C@H]1C#N)c1ccc(F)cc1 ZINC000159867087 345573673 /nfs/dbraw/zinc/57/36/73/345573673.db2.gz KDBDKNOLTTYETR-JKOKRWQUSA-N 0 0 232.302 3.169 10 30 BGEERN C#CCCCCNc1nc(C(C)(C)C)ns1 ZINC000159953853 134795395 /nfs/dbraw/zinc/79/53/95/134795395.db2.gz KEMGQPVULVWSOH-UHFFFAOYSA-N 0 0 237.372 3.051 10 30 BGEERN C[C@@H]1CCC[C@H](C(=O)C2=COCCC2)C1 ZINC000160010236 352578254 /nfs/dbraw/zinc/57/82/54/352578254.db2.gz DWFIHAGUOPOROL-MNOVXSKESA-N 0 0 208.301 3.076 10 30 BGEERN C[C@H]1CCC[C@H](C(=O)C2=COCCC2)C1 ZINC000160010372 352578261 /nfs/dbraw/zinc/57/82/61/352578261.db2.gz DWFIHAGUOPOROL-QWRGUYRKSA-N 0 0 208.301 3.076 10 30 BGEERN C[C@@H]1CCC[C@@H](C(=O)C2=COCCC2)C1 ZINC000160010488 352578188 /nfs/dbraw/zinc/57/81/88/352578188.db2.gz DWFIHAGUOPOROL-GHMZBOCLSA-N 0 0 208.301 3.076 10 30 BGEERN C[C@H]1CCC[C@@H](C(=O)C2=COCCC2)C1 ZINC000160010613 352578301 /nfs/dbraw/zinc/57/83/01/352578301.db2.gz DWFIHAGUOPOROL-WDEREUQCSA-N 0 0 208.301 3.076 10 30 BGEERN O=C(c1ccccc1Cl)C1=COCCC1 ZINC000160010874 346438585 /nfs/dbraw/zinc/43/85/85/346438585.db2.gz IQMOARJQPCOHIW-UHFFFAOYSA-N 0 0 222.671 3.217 10 30 BGEERN CC[C@@H]1CC[C@H](C(=O)C2=COCCC2)C1 ZINC000160020329 353007302 /nfs/dbraw/zinc/00/73/02/353007302.db2.gz DRCOYZDZBWDTJJ-MNOVXSKESA-N 0 0 208.301 3.076 10 30 BGEERN CC[C@H]1CC[C@H](C(=O)C2=COCCC2)C1 ZINC000160020477 353008087 /nfs/dbraw/zinc/00/80/87/353008087.db2.gz DRCOYZDZBWDTJJ-QWRGUYRKSA-N 0 0 208.301 3.076 10 30 BGEERN CC[C@@H]1CC[C@@H](C(=O)C2=COCCC2)C1 ZINC000160020576 353008864 /nfs/dbraw/zinc/00/88/64/353008864.db2.gz DRCOYZDZBWDTJJ-GHMZBOCLSA-N 0 0 208.301 3.076 10 30 BGEERN CC[C@H]1CC[C@@H](C(=O)C2=COCCC2)C1 ZINC000160020693 353009410 /nfs/dbraw/zinc/00/94/10/353009410.db2.gz DRCOYZDZBWDTJJ-WDEREUQCSA-N 0 0 208.301 3.076 10 30 BGEERN C#CCCC(=O)[C@@H]1CCCc2sccc21 ZINC000160137964 353250858 /nfs/dbraw/zinc/25/08/58/353250858.db2.gz BUVGZRXLMAISAO-SNVBAGLBSA-N 0 0 218.321 3.151 10 30 BGEERN C#CCCC(=O)[C@H]1CCCc2sccc21 ZINC000160138096 353250799 /nfs/dbraw/zinc/25/07/99/353250799.db2.gz BUVGZRXLMAISAO-JTQLQIEISA-N 0 0 218.321 3.151 10 30 BGEERN O=C1C=C(Sc2ccccc2F)CC1 ZINC000160270944 355774908 /nfs/dbraw/zinc/77/49/08/355774908.db2.gz CDSJGYSHXMRNOK-UHFFFAOYSA-N 0 0 208.257 3.165 10 30 BGEERN O=C1C=C(Sc2ccc(F)cc2)CC1 ZINC000160271832 355805928 /nfs/dbraw/zinc/80/59/28/355805928.db2.gz ZZIMPPVOQJAIMK-UHFFFAOYSA-N 0 0 208.257 3.165 10 30 BGEERN COc1ccc(SC2=CC(=O)CC2)cc1 ZINC000160272176 355805680 /nfs/dbraw/zinc/80/56/80/355805680.db2.gz STZJLNYCVJYLNK-UHFFFAOYSA-N 0 0 220.293 3.034 10 30 BGEERN O=C1C=C(Sc2cc(F)ccc2F)CC1 ZINC000160275264 355806718 /nfs/dbraw/zinc/80/67/18/355806718.db2.gz ZWRGSTNHOBKVCO-UHFFFAOYSA-N 0 0 226.247 3.304 10 30 BGEERN Cc1ccccc1SC1=CC(=O)CC1 ZINC000160275686 355806917 /nfs/dbraw/zinc/80/69/17/355806917.db2.gz WFMJSSCFCNRIHD-UHFFFAOYSA-N 0 0 204.294 3.334 10 30 BGEERN O=C1C=C(Sc2cccc(F)c2)CC1 ZINC000160283571 355842507 /nfs/dbraw/zinc/84/25/07/355842507.db2.gz RUOIWSBVOSNTNR-UHFFFAOYSA-N 0 0 208.257 3.165 10 30 BGEERN C=C(C)CNc1cc(Br)ccc1N ZINC000160288644 355848186 /nfs/dbraw/zinc/84/81/86/355848186.db2.gz DFQVVLORNDDMGA-UHFFFAOYSA-N 0 0 241.132 3.019 10 30 BGEERN C=C(C)CNc1ccc(N)cc1Br ZINC000160294797 355863529 /nfs/dbraw/zinc/86/35/29/355863529.db2.gz RHIHMIQPKNINNS-UHFFFAOYSA-N 0 0 241.132 3.019 10 30 BGEERN C=C(C)CNc1ncc(Br)cc1C ZINC000160389432 356697651 /nfs/dbraw/zinc/69/76/51/356697651.db2.gz DSQWJWMVDQALHB-UHFFFAOYSA-N 0 0 241.132 3.141 10 30 BGEERN C=C(C)CNc1snc2ccccc21 ZINC000160394373 356699376 /nfs/dbraw/zinc/69/93/76/356699376.db2.gz PNTZCURTPYMZSM-UHFFFAOYSA-N 0 0 204.298 3.284 10 30 BGEERN CC(=O)C=C1CCC(C(F)(F)F)CC1 ZINC000160484314 346455038 /nfs/dbraw/zinc/45/50/38/346455038.db2.gz FLTWPJKMDJYMNY-UHFFFAOYSA-N 0 0 206.207 3.254 10 30 BGEERN CC(=O)/C=C(/C)c1cccc(Br)c1 ZINC000160487541 346454663 /nfs/dbraw/zinc/45/46/63/346454663.db2.gz DSVIHUIAOKAAKP-VURMDHGXSA-N 0 0 239.112 3.441 10 30 BGEERN CC(=O)/C=C(/C)c1ccccc1Br ZINC000160487806 387079032 /nfs/dbraw/zinc/07/90/32/387079032.db2.gz MVPOWNAJOMPAFL-FPLPWBNLSA-N 0 0 239.112 3.441 10 30 BGEERN CC#CCNCc1ccc(Cl)cc1Cl ZINC000160581342 357090113 /nfs/dbraw/zinc/09/01/13/357090113.db2.gz XIPPRWXUVPHIQY-UHFFFAOYSA-N 0 0 228.122 3.106 10 30 BGEERN C=C(C)[C@H](O)[C@@H]1CCCc2sccc21 ZINC000160879512 358983791 /nfs/dbraw/zinc/98/37/91/358983791.db2.gz OEHXJZYPNSLUEO-PWSUYJOCSA-N 0 0 208.326 3.105 10 30 BGEERN C=C(C)[C@@H](O)[C@@H]1CCCc2sccc21 ZINC000160879646 358983558 /nfs/dbraw/zinc/98/35/58/358983558.db2.gz OEHXJZYPNSLUEO-ZYHUDNBSSA-N 0 0 208.326 3.105 10 30 BGEERN C=C(C)[C@H](O)[C@H]1CCCc2sccc21 ZINC000160879793 358983681 /nfs/dbraw/zinc/98/36/81/358983681.db2.gz OEHXJZYPNSLUEO-JQWIXIFHSA-N 0 0 208.326 3.105 10 30 BGEERN C=C(C)[C@@H](O)[C@H]1CCCc2sccc21 ZINC000160879928 358983526 /nfs/dbraw/zinc/98/35/26/358983526.db2.gz OEHXJZYPNSLUEO-CMPLNLGQSA-N 0 0 208.326 3.105 10 30 BGEERN C[C@@H]1C[C@@]1(C#N)c1ccc(F)cc1Cl ZINC000160885685 358989007 /nfs/dbraw/zinc/98/90/07/358989007.db2.gz GDGJCODIMIQIMB-HQJQHLMTSA-N 0 0 209.651 3.280 10 30 BGEERN C[C@H]1C[C@@]1(C#N)c1ccc(F)cc1Cl ZINC000160885821 358989075 /nfs/dbraw/zinc/98/90/75/358989075.db2.gz GDGJCODIMIQIMB-CPCISQLKSA-N 0 0 209.651 3.280 10 30 BGEERN C[C@@H]1C[C@]1(C#N)c1ccc(F)cc1Cl ZINC000160885947 358989898 /nfs/dbraw/zinc/98/98/98/358989898.db2.gz GDGJCODIMIQIMB-RDDDGLTNSA-N 0 0 209.651 3.280 10 30 BGEERN C[C@H]1C[C@]1(C#N)c1ccc(F)cc1Cl ZINC000160886057 358989924 /nfs/dbraw/zinc/98/99/24/358989924.db2.gz GDGJCODIMIQIMB-WRWORJQWSA-N 0 0 209.651 3.280 10 30 BGEERN C[C@@H]1C[C@@]1(C#N)Sc1ccccc1F ZINC000160898059 358998713 /nfs/dbraw/zinc/99/87/13/358998713.db2.gz KICPHMKBOBPVSP-KCJUWKMLSA-N 0 0 207.273 3.220 10 30 BGEERN C[C@H]1C[C@@]1(C#N)Sc1ccccc1F ZINC000160898184 358998595 /nfs/dbraw/zinc/99/85/95/358998595.db2.gz KICPHMKBOBPVSP-KWQFWETISA-N 0 0 207.273 3.220 10 30 BGEERN C[C@@H]1C[C@]1(C#N)Sc1ccccc1F ZINC000160898319 358998487 /nfs/dbraw/zinc/99/84/87/358998487.db2.gz KICPHMKBOBPVSP-LDYMZIIASA-N 0 0 207.273 3.220 10 30 BGEERN C[C@H]1C[C@]1(C#N)Sc1ccccc1F ZINC000160898441 358998649 /nfs/dbraw/zinc/99/86/49/358998649.db2.gz KICPHMKBOBPVSP-GZMMTYOYSA-N 0 0 207.273 3.220 10 30 BGEERN C[C@@H]1C[C@@]1(C#N)Sc1cccc(F)c1 ZINC000160898606 358998612 /nfs/dbraw/zinc/99/86/12/358998612.db2.gz DFEHOVGUCXAHCO-KCJUWKMLSA-N 0 0 207.273 3.220 10 30 BGEERN C[C@H]1C[C@@]1(C#N)Sc1cccc(F)c1 ZINC000160898704 358998388 /nfs/dbraw/zinc/99/83/88/358998388.db2.gz DFEHOVGUCXAHCO-KWQFWETISA-N 0 0 207.273 3.220 10 30 BGEERN C[C@@H]1C[C@]1(C#N)Sc1cccc(F)c1 ZINC000160898830 358998560 /nfs/dbraw/zinc/99/85/60/358998560.db2.gz DFEHOVGUCXAHCO-LDYMZIIASA-N 0 0 207.273 3.220 10 30 BGEERN C[C@H]1C[C@]1(C#N)Sc1cccc(F)c1 ZINC000160898946 358998618 /nfs/dbraw/zinc/99/86/18/358998618.db2.gz DFEHOVGUCXAHCO-GZMMTYOYSA-N 0 0 207.273 3.220 10 30 BGEERN C[C@@H]1C[C@@]1(C#N)Sc1ccc(F)cc1 ZINC000160899093 358998659 /nfs/dbraw/zinc/99/86/59/358998659.db2.gz GLXOEJZLWCHKNW-KCJUWKMLSA-N 0 0 207.273 3.220 10 30 BGEERN C[C@H]1C[C@@]1(C#N)Sc1ccc(F)cc1 ZINC000160899202 358998572 /nfs/dbraw/zinc/99/85/72/358998572.db2.gz GLXOEJZLWCHKNW-KWQFWETISA-N 0 0 207.273 3.220 10 30 BGEERN C[C@@H]1C[C@]1(C#N)Sc1ccc(F)cc1 ZINC000160899336 358998644 /nfs/dbraw/zinc/99/86/44/358998644.db2.gz GLXOEJZLWCHKNW-LDYMZIIASA-N 0 0 207.273 3.220 10 30 BGEERN C[C@H]1C[C@]1(C#N)Sc1ccc(F)cc1 ZINC000160899445 358998760 /nfs/dbraw/zinc/99/87/60/358998760.db2.gz GLXOEJZLWCHKNW-GZMMTYOYSA-N 0 0 207.273 3.220 10 30 BGEERN Cc1ccc(S[C@]2(C#N)C[C@@H]2C)cc1 ZINC000160899574 358998551 /nfs/dbraw/zinc/99/85/51/358998551.db2.gz VFISXSVMMZLHOV-JQWIXIFHSA-N 0 0 203.310 3.389 10 30 BGEERN Cc1ccc(S[C@@]2(C#N)C[C@@H]2C)cc1 ZINC000160899680 358998599 /nfs/dbraw/zinc/99/85/99/358998599.db2.gz VFISXSVMMZLHOV-CMPLNLGQSA-N 0 0 203.310 3.389 10 30 BGEERN Cc1ccc(S[C@]2(C#N)C[C@H]2C)cc1 ZINC000160899783 358998739 /nfs/dbraw/zinc/99/87/39/358998739.db2.gz VFISXSVMMZLHOV-PWSUYJOCSA-N 0 0 203.310 3.389 10 30 BGEERN Cc1ccc(S[C@@]2(C#N)C[C@H]2C)cc1 ZINC000160899904 358998699 /nfs/dbraw/zinc/99/86/99/358998699.db2.gz VFISXSVMMZLHOV-ZYHUDNBSSA-N 0 0 203.310 3.389 10 30 BGEERN Cc1ccccc1S[C@]1(C#N)C[C@@H]1C ZINC000160900519 358999333 /nfs/dbraw/zinc/99/93/33/358999333.db2.gz UZUFCVVZYAUBKX-JQWIXIFHSA-N 0 0 203.310 3.389 10 30 BGEERN Cc1ccccc1S[C@@]1(C#N)C[C@@H]1C ZINC000160900623 358999068 /nfs/dbraw/zinc/99/90/68/358999068.db2.gz UZUFCVVZYAUBKX-CMPLNLGQSA-N 0 0 203.310 3.389 10 30 BGEERN Cc1ccccc1S[C@]1(C#N)C[C@H]1C ZINC000160900734 358999181 /nfs/dbraw/zinc/99/91/81/358999181.db2.gz UZUFCVVZYAUBKX-PWSUYJOCSA-N 0 0 203.310 3.389 10 30 BGEERN Cc1ccccc1S[C@@]1(C#N)C[C@H]1C ZINC000160900875 358999110 /nfs/dbraw/zinc/99/91/10/358999110.db2.gz UZUFCVVZYAUBKX-ZYHUDNBSSA-N 0 0 203.310 3.389 10 30 BGEERN CC#CCCC(=O)c1cccc(Cl)c1 ZINC000160903440 359004154 /nfs/dbraw/zinc/00/41/54/359004154.db2.gz QPMBLKURQIHMPU-UHFFFAOYSA-N 0 0 206.672 3.326 10 30 BGEERN CC#CCCC(=O)c1ccc(C)c(F)c1 ZINC000160905875 359004105 /nfs/dbraw/zinc/00/41/05/359004105.db2.gz BBVLORBSYRXLIW-UHFFFAOYSA-N 0 0 204.244 3.120 10 30 BGEERN C[C@@H]1C[C@@]1(C#N)c1cccc(Cl)c1F ZINC000160907152 359004466 /nfs/dbraw/zinc/00/44/66/359004466.db2.gz KIQGKBXQCSYKTD-HQJQHLMTSA-N 0 0 209.651 3.280 10 30 BGEERN C[C@H]1C[C@@]1(C#N)c1cccc(Cl)c1F ZINC000160907283 359004490 /nfs/dbraw/zinc/00/44/90/359004490.db2.gz KIQGKBXQCSYKTD-CPCISQLKSA-N 0 0 209.651 3.280 10 30 BGEERN C[C@@H]1C[C@]1(C#N)c1cccc(Cl)c1F ZINC000160907401 359004655 /nfs/dbraw/zinc/00/46/55/359004655.db2.gz KIQGKBXQCSYKTD-RDDDGLTNSA-N 0 0 209.651 3.280 10 30 BGEERN C[C@H]1C[C@]1(C#N)c1cccc(Cl)c1F ZINC000160907517 359004442 /nfs/dbraw/zinc/00/44/42/359004442.db2.gz KIQGKBXQCSYKTD-WRWORJQWSA-N 0 0 209.651 3.280 10 30 BGEERN CC#CCCC(=O)c1ccccc1Cl ZINC000160911875 359017997 /nfs/dbraw/zinc/01/79/97/359017997.db2.gz OSJONXYYEDHQQQ-UHFFFAOYSA-N 0 0 206.672 3.326 10 30 BGEERN Cc1cc(C#N)cc(N[C@@H](C)c2cccs2)n1 ZINC000160972040 359603736 /nfs/dbraw/zinc/60/37/36/359603736.db2.gz KKDCMLYTAXRNBX-JTQLQIEISA-N 0 0 243.335 3.496 10 30 BGEERN Cc1cc(C#N)cc(N[C@H](C)c2cccs2)n1 ZINC000160972182 359603522 /nfs/dbraw/zinc/60/35/22/359603522.db2.gz KKDCMLYTAXRNBX-SNVBAGLBSA-N 0 0 243.335 3.496 10 30 BGEERN Cc1ccc([C@@H](C)Nc2cc(C#N)cc(C)n2)o1 ZINC000160998998 359686506 /nfs/dbraw/zinc/68/65/06/359686506.db2.gz STCPOIGFUATXCN-LLVKDONJSA-N 0 0 241.294 3.336 10 30 BGEERN Cc1ccc([C@H](C)Nc2cc(C#N)cc(C)n2)o1 ZINC000160999121 359686755 /nfs/dbraw/zinc/68/67/55/359686755.db2.gz STCPOIGFUATXCN-NSHDSACASA-N 0 0 241.294 3.336 10 30 BGEERN C=C(C)CC(=O)C1CCC(F)(F)CC1 ZINC000161060033 360443541 /nfs/dbraw/zinc/44/35/41/360443541.db2.gz SFGBSMSNIWYTGB-UHFFFAOYSA-N 0 0 202.244 3.347 10 30 BGEERN CC(C)=CC(=O)[C@@H]1Cc2ccccc2S1 ZINC000161088369 360514443 /nfs/dbraw/zinc/51/44/43/360514443.db2.gz NBFPMPKXGDHZAL-ZDUSSCGKSA-N 0 0 218.321 3.239 10 30 BGEERN CC(C)=CC(=O)[C@H]1Cc2ccccc2S1 ZINC000161088509 360514147 /nfs/dbraw/zinc/51/41/47/360514147.db2.gz NBFPMPKXGDHZAL-CYBMUJFWSA-N 0 0 218.321 3.239 10 30 BGEERN CC[C@@H](C)[C@@H](C)Nc1cc(C)nc(C)c1C#N ZINC000161100176 387560638 /nfs/dbraw/zinc/56/06/38/387560638.db2.gz AYMGHTBLJHENNR-MWLCHTKSSA-N 0 0 231.343 3.417 10 30 BGEERN CC[C@H](C)[C@@H](C)Nc1cc(C)nc(C)c1C#N ZINC000161100287 171367582 /nfs/dbraw/zinc/36/75/82/171367582.db2.gz AYMGHTBLJHENNR-GXSJLCMTSA-N 0 0 231.343 3.417 10 30 BGEERN CC[C@@H](C)[C@H](C)Nc1cc(C)nc(C)c1C#N ZINC000161100394 387559794 /nfs/dbraw/zinc/55/97/94/387559794.db2.gz AYMGHTBLJHENNR-KOLCDFICSA-N 0 0 231.343 3.417 10 30 BGEERN CC[C@H](C)[C@H](C)Nc1cc(C)nc(C)c1C#N ZINC000161100532 171390926 /nfs/dbraw/zinc/39/09/26/171390926.db2.gz AYMGHTBLJHENNR-ONGXEEELSA-N 0 0 231.343 3.417 10 30 BGEERN C=C(C)C(=O)c1csc(Br)c1 ZINC000161106269 346475332 /nfs/dbraw/zinc/47/53/32/346475332.db2.gz ZPIKOFBAIRLWMK-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN C=C(C)C(=O)[C@@H]1CSc2ccccc21 ZINC000161107752 363046572 /nfs/dbraw/zinc/04/65/72/363046572.db2.gz NHQHZKSHDBCLQF-SNVBAGLBSA-N 0 0 204.294 3.021 10 30 BGEERN C=C(C)C(=O)[C@H]1CSc2ccccc21 ZINC000161107862 363047358 /nfs/dbraw/zinc/04/73/58/363047358.db2.gz NHQHZKSHDBCLQF-JTQLQIEISA-N 0 0 204.294 3.021 10 30 BGEERN CC(C)(C#N)N1CCC[C@@]2(CC=CCC2)C1 ZINC000161120278 323147578 /nfs/dbraw/zinc/14/75/78/323147578.db2.gz LOBMRTLXCUDTDB-AWEZNQCLSA-N 0 0 218.344 3.111 10 30 BGEERN CC(C)(C#N)N1CCC[C@]2(CC=CCC2)C1 ZINC000161120377 323147495 /nfs/dbraw/zinc/14/74/95/323147495.db2.gz LOBMRTLXCUDTDB-CQSZACIVSA-N 0 0 218.344 3.111 10 30 BGEERN C=C(Cl)CNc1ccncc1Br ZINC000161127543 363106193 /nfs/dbraw/zinc/10/61/93/363106193.db2.gz SSLFJGLVKSZWAY-UHFFFAOYSA-N 0 0 247.523 3.009 10 30 BGEERN C=C(C)C(=O)[C@@H]1CCCc2sccc21 ZINC000161131142 363117409 /nfs/dbraw/zinc/11/74/09/363117409.db2.gz UDNGDZWYCHDAOR-SNVBAGLBSA-N 0 0 206.310 3.313 10 30 BGEERN C=C(C)C(=O)[C@H]1CCCc2sccc21 ZINC000161131277 363117568 /nfs/dbraw/zinc/11/75/68/363117568.db2.gz UDNGDZWYCHDAOR-JTQLQIEISA-N 0 0 206.310 3.313 10 30 BGEERN C#Cc1ccc(Br)cc1Cl ZINC000161142045 398096708 /nfs/dbraw/zinc/09/67/08/398096708.db2.gz IDIMJJUCGARNHO-UHFFFAOYSA-N 0 0 215.477 3.084 10 30 BGEERN C=C(C)CNC(=O)[C@H]1C[C@@H](C)CC(C)(C)C1 ZINC000161210772 323467859 /nfs/dbraw/zinc/46/78/59/323467859.db2.gz ZVIHZFRDSURJJA-NEPJUHHUSA-N 0 0 223.360 3.141 10 30 BGEERN C=C(C)CNC(=O)[C@H]1C[C@H](C)CC(C)(C)C1 ZINC000161210886 323174321 /nfs/dbraw/zinc/17/43/21/323174321.db2.gz ZVIHZFRDSURJJA-RYUDHWBXSA-N 0 0 223.360 3.141 10 30 BGEERN C=C(C)CNC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000161211003 384521930 /nfs/dbraw/zinc/52/19/30/384521930.db2.gz ZVIHZFRDSURJJA-VXGBXAGGSA-N 0 0 223.360 3.141 10 30 BGEERN C=C(C)CNC(=O)[C@@H]1C[C@H](C)CC(C)(C)C1 ZINC000161211122 323467986 /nfs/dbraw/zinc/46/79/86/323467986.db2.gz ZVIHZFRDSURJJA-NWDGAFQWSA-N 0 0 223.360 3.141 10 30 BGEERN CC#CCCSc1ccc(C)cc1N ZINC000161352033 368137412 /nfs/dbraw/zinc/13/74/12/368137412.db2.gz IGNHZCPTXJOQMY-UHFFFAOYSA-N 0 0 205.326 3.083 10 30 BGEERN CC#CCCSc1ccc(N)cc1C ZINC000161352181 368138199 /nfs/dbraw/zinc/13/81/99/368138199.db2.gz UFPDVFAYXCFPEV-UHFFFAOYSA-N 0 0 205.326 3.083 10 30 BGEERN CC(=O)c1ccc(C#N)cc1SC(C)C ZINC000161396475 368142542 /nfs/dbraw/zinc/14/25/42/368142542.db2.gz SAPPAKLEYPPYOY-UHFFFAOYSA-N 0 0 219.309 3.261 10 30 BGEERN CC#CCC[C@H](O)c1cc(C)sc1C ZINC000161486551 346490295 /nfs/dbraw/zinc/49/02/95/346490295.db2.gz YVBXAXYUZRCEDC-LBPRGKRZSA-N 0 0 208.326 3.202 10 30 BGEERN CC#CCC[C@H](O)c1cc(Cl)cs1 ZINC000161509650 369235299 /nfs/dbraw/zinc/23/52/99/369235299.db2.gz GOVSQTTVCWZSKY-VIFPVBQESA-N 0 0 214.717 3.238 10 30 BGEERN CC#CCC[C@@H](O)c1cc(Cl)cs1 ZINC000161509784 369225180 /nfs/dbraw/zinc/22/51/80/369225180.db2.gz GOVSQTTVCWZSKY-SECBINFHSA-N 0 0 214.717 3.238 10 30 BGEERN C=C(C)[C@H](O)c1ccc(Br)c(F)c1 ZINC000161550645 370342685 /nfs/dbraw/zinc/34/26/85/370342685.db2.gz CVNMXXUUMKGQCX-JTQLQIEISA-N 0 0 245.091 3.198 10 30 BGEERN C=C(C)[C@@H](O)c1ccc(Br)c(F)c1 ZINC000161550761 370342898 /nfs/dbraw/zinc/34/28/98/370342898.db2.gz CVNMXXUUMKGQCX-SNVBAGLBSA-N 0 0 245.091 3.198 10 30 BGEERN Cc1cc(N2CC[C@H](C)[C@H](C)C2)c(C#N)c(C)n1 ZINC000161617688 388684993 /nfs/dbraw/zinc/68/49/93/388684993.db2.gz FOKBHVJMRYVOCU-WDEREUQCSA-N 0 0 243.354 3.052 10 30 BGEERN Cc1cc(N2CC[C@@H](C)[C@H](C)C2)c(C#N)c(C)n1 ZINC000161617802 388685911 /nfs/dbraw/zinc/68/59/11/388685911.db2.gz FOKBHVJMRYVOCU-GHMZBOCLSA-N 0 0 243.354 3.052 10 30 BGEERN Cc1cc(OCCS)ccc1Br ZINC000161619069 370609020 /nfs/dbraw/zinc/60/90/20/370609020.db2.gz UMJUKUYYVOKOFU-UHFFFAOYSA-N 0 0 247.157 3.066 10 30 BGEERN C=CCN(C)C(=O)[C@H]1C[C@@H](C)CC(C)(C)C1 ZINC000161880927 384548357 /nfs/dbraw/zinc/54/83/57/384548357.db2.gz UQHKETJHEBIKKC-NEPJUHHUSA-N 0 0 223.360 3.093 10 30 BGEERN C=CCN(C)C(=O)[C@H]1C[C@H](C)CC(C)(C)C1 ZINC000161881028 384548266 /nfs/dbraw/zinc/54/82/66/384548266.db2.gz UQHKETJHEBIKKC-RYUDHWBXSA-N 0 0 223.360 3.093 10 30 BGEERN C=CCN(C)C(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000161881161 323570211 /nfs/dbraw/zinc/57/02/11/323570211.db2.gz UQHKETJHEBIKKC-VXGBXAGGSA-N 0 0 223.360 3.093 10 30 BGEERN C=CCN(C)C(=O)[C@@H]1C[C@H](C)CC(C)(C)C1 ZINC000161881292 384550599 /nfs/dbraw/zinc/55/05/99/384550599.db2.gz UQHKETJHEBIKKC-NWDGAFQWSA-N 0 0 223.360 3.093 10 30 BGEERN CC(=O)/C=C/c1ccc(Br)c(F)c1 ZINC000161935450 371585440 /nfs/dbraw/zinc/58/54/40/371585440.db2.gz WKRNNSGPORJTTO-NSCUHMNNSA-N 0 0 243.075 3.190 10 30 BGEERN Cc1cc(NC(C2CC2)C2CC2)c(C#N)c(C)n1 ZINC000161963710 178153867 /nfs/dbraw/zinc/15/38/67/178153867.db2.gz PDOODFBMJBJGQC-UHFFFAOYSA-N 0 0 241.338 3.171 10 30 BGEERN C=C(C)[C@@H](O)c1ccc(Br)c(C)c1 ZINC000162294795 371650352 /nfs/dbraw/zinc/65/03/52/371650352.db2.gz JAXGIQXJUYTCQQ-LLVKDONJSA-N 0 0 241.128 3.367 10 30 BGEERN C=C(C)[C@H](O)c1ccc(Br)c(C)c1 ZINC000162294934 353307117 /nfs/dbraw/zinc/30/71/17/353307117.db2.gz JAXGIQXJUYTCQQ-NSHDSACASA-N 0 0 241.128 3.367 10 30 BGEERN Fc1cc(CS)ccc1Br ZINC000162516219 371704660 /nfs/dbraw/zinc/70/46/60/371704660.db2.gz GMYAJPWXUREPAA-UHFFFAOYSA-N 0 0 221.094 3.018 10 30 BGEERN C[C@](Br)(C#N)Cc1cccc(F)c1 ZINC000162653761 371741888 /nfs/dbraw/zinc/74/18/88/371741888.db2.gz KKEKNCBYZBWKFX-SNVBAGLBSA-N 0 0 242.091 3.045 10 30 BGEERN C[C@@](Br)(C#N)Cc1cccc(F)c1 ZINC000162653891 371740914 /nfs/dbraw/zinc/74/09/14/371740914.db2.gz KKEKNCBYZBWKFX-JTQLQIEISA-N 0 0 242.091 3.045 10 30 BGEERN C[C@](Br)(C#N)Cc1ccccc1F ZINC000162654019 371742017 /nfs/dbraw/zinc/74/20/17/371742017.db2.gz PWEXLUCPXRKOOC-SNVBAGLBSA-N 0 0 242.091 3.045 10 30 BGEERN C[C@@](Br)(C#N)Cc1ccccc1F ZINC000162654144 371741910 /nfs/dbraw/zinc/74/19/10/371741910.db2.gz PWEXLUCPXRKOOC-JTQLQIEISA-N 0 0 242.091 3.045 10 30 BGEERN C=CC(=O)c1cc(C)c(Br)c(C)c1 ZINC000162887827 371875684 /nfs/dbraw/zinc/87/56/84/371875684.db2.gz IQMLQYMDYFHWDT-UHFFFAOYSA-N 0 0 239.112 3.435 10 30 BGEERN [N-]=[N+]=Nc1ncc(Cl)cc1Br ZINC000162907422 371880440 /nfs/dbraw/zinc/88/04/40/371880440.db2.gz GFEFKIKASTZWFR-UHFFFAOYSA-N 0 0 233.456 3.439 10 30 BGEERN CCSc1cccc(Br)c1C#N ZINC000162967277 371898197 /nfs/dbraw/zinc/89/81/97/371898197.db2.gz AGZGJFORBXHRKX-UHFFFAOYSA-N 0 0 242.141 3.433 10 30 BGEERN CCSc1cc(Br)ccc1C#N ZINC000162967546 371898682 /nfs/dbraw/zinc/89/86/82/371898682.db2.gz XMZGEZDZRLYTDK-UHFFFAOYSA-N 0 0 242.141 3.433 10 30 BGEERN Cc1occc1Sc1ncccc1C#N ZINC000163377858 388377784 /nfs/dbraw/zinc/37/77/84/388377784.db2.gz VSQZYJSCFUBUQN-UHFFFAOYSA-N 0 0 216.265 3.006 10 30 BGEERN C[C@@H](CC#N)C(=O)c1ccc(Cl)cc1F ZINC000163535066 372009702 /nfs/dbraw/zinc/00/97/02/372009702.db2.gz QNAYMNSTJNKXPV-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@H](CC#N)C(=O)c1ccc(Cl)cc1F ZINC000163535186 372008964 /nfs/dbraw/zinc/00/89/64/372008964.db2.gz QNAYMNSTJNKXPV-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@H](C#N)CC(=O)c1ccc(Cl)cc1F ZINC000163535755 372008907 /nfs/dbraw/zinc/00/89/07/372008907.db2.gz FQTAPWVYASBRTJ-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@@H](C#N)CC(=O)c1ccc(Cl)cc1F ZINC000163535845 359590889 /nfs/dbraw/zinc/59/08/89/359590889.db2.gz FQTAPWVYASBRTJ-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN Cc1cnc(N=[N+]=[N-])c(Br)c1 ZINC000163558282 346566248 /nfs/dbraw/zinc/56/62/48/346566248.db2.gz MNSBUQWDHXXZDG-UHFFFAOYSA-N 0 0 213.038 3.094 10 30 BGEERN Cc1ccc2c(c1)[C@@]1(C)CC/C(=N\O)C[C@H]1O2 ZINC000163745788 345772087 /nfs/dbraw/zinc/77/20/87/345772087.db2.gz ICXMXXCMPYZFRC-BNQVXVOMSA-N 0 0 231.295 3.028 10 30 BGEERN CCO[C@@H](C#N)c1ccc(Cl)cc1F ZINC000163793338 346577353 /nfs/dbraw/zinc/57/73/53/346577353.db2.gz UQYICQMRLSLGBM-JTQLQIEISA-N 0 0 213.639 3.080 10 30 BGEERN CCO[C@H](C#N)c1ccc(Cl)cc1F ZINC000163793446 346577187 /nfs/dbraw/zinc/57/71/87/346577187.db2.gz UQYICQMRLSLGBM-SNVBAGLBSA-N 0 0 213.639 3.080 10 30 BGEERN CCO[C@@H](C#N)c1cc(Cl)ccc1F ZINC000163793573 346577127 /nfs/dbraw/zinc/57/71/27/346577127.db2.gz LOLHEPSWZKWFSD-JTQLQIEISA-N 0 0 213.639 3.080 10 30 BGEERN CCO[C@H](C#N)c1cc(Cl)ccc1F ZINC000163793700 346577007 /nfs/dbraw/zinc/57/70/07/346577007.db2.gz LOLHEPSWZKWFSD-SNVBAGLBSA-N 0 0 213.639 3.080 10 30 BGEERN C=CC(=O)c1cc(F)ccc1C(F)(F)F ZINC000163863305 346580716 /nfs/dbraw/zinc/58/07/16/346580716.db2.gz MPMGMMQRWWPZKR-UHFFFAOYSA-N 0 0 218.149 3.213 10 30 BGEERN CC#CCCC(=O)c1ccc(Cl)cc1F ZINC000163885717 352552620 /nfs/dbraw/zinc/55/26/20/352552620.db2.gz FRPCYWTVBZPXCL-UHFFFAOYSA-N 0 0 224.662 3.465 10 30 BGEERN C=C(C)CNc1cc(C)c(Br)cn1 ZINC000163947261 345781748 /nfs/dbraw/zinc/78/17/48/345781748.db2.gz PRXPBEPVZBNQSG-UHFFFAOYSA-N 0 0 241.132 3.141 10 30 BGEERN Cc1ccc(CN=C2SCS2)cc1 ZINC000164008570 384586372 /nfs/dbraw/zinc/58/63/72/384586372.db2.gz UDIDZHXYOXLSJI-UHFFFAOYSA-N 0 0 209.339 3.289 10 30 BGEERN Cc1cc(N=[N+]=[N-])ncc1Br ZINC000164048495 346588238 /nfs/dbraw/zinc/58/82/38/346588238.db2.gz SQSZYIIESIOTRT-UHFFFAOYSA-N 0 0 213.038 3.094 10 30 BGEERN Nc1cccc(C(=O)C2=CCCC2)c1Cl ZINC000164116737 346592134 /nfs/dbraw/zinc/59/21/34/346592134.db2.gz DCWWBBBNLUXYQN-UHFFFAOYSA-N 0 0 221.687 3.215 10 30 BGEERN CSc1ccc(C(F)(F)F)c(C#N)c1 ZINC000164516253 372158328 /nfs/dbraw/zinc/15/83/28/372158328.db2.gz RHRFHLUJMPQJKN-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN N#Cc1ccc(Sc2ccc(CO)cc2)cc1 ZINC000164815385 355576761 /nfs/dbraw/zinc/57/67/61/355576761.db2.gz HFEOOXXNGSPQMD-UHFFFAOYSA-N 0 0 241.315 3.202 10 30 BGEERN Cc1ccc(CS)cc1Br ZINC000164845470 342835742 /nfs/dbraw/zinc/83/57/42/342835742.db2.gz OREZMRHXCGJBQT-UHFFFAOYSA-N 0 0 217.131 3.187 10 30 BGEERN N#Cc1ccc(Oc2nc(Cl)cs2)cc1 ZINC000164930927 342857814 /nfs/dbraw/zinc/85/78/14/342857814.db2.gz BOYXCZSLMFLGND-UHFFFAOYSA-N 0 0 236.683 3.460 10 30 BGEERN CCCNc1cccc(Br)c1C#N ZINC000164977294 342861451 /nfs/dbraw/zinc/86/14/51/342861451.db2.gz ZKBFWDYIVNMQKE-UHFFFAOYSA-N 0 0 239.116 3.143 10 30 BGEERN C#CCCC(=O)c1cc(Cl)ccc1F ZINC000165087837 342874451 /nfs/dbraw/zinc/87/44/51/342874451.db2.gz UVGJOTCIYOTIRY-UHFFFAOYSA-N 0 0 210.635 3.075 10 30 BGEERN C=C(C)C(=O)c1c(F)cccc1Br ZINC000165100165 342874731 /nfs/dbraw/zinc/87/47/31/342874731.db2.gz ULPRNBZQXTWZKS-UHFFFAOYSA-N 0 0 243.075 3.347 10 30 BGEERN C[C@@H](C#N)Nc1c(Cl)cc(F)cc1Cl ZINC000165181088 342880396 /nfs/dbraw/zinc/88/03/96/342880396.db2.gz ULQYMMSEFOPIRE-YFKPBYRVSA-N 0 0 233.073 3.456 10 30 BGEERN C[C@H](C#N)Nc1c(Cl)cc(F)cc1Cl ZINC000165181202 346645009 /nfs/dbraw/zinc/64/50/09/346645009.db2.gz ULQYMMSEFOPIRE-RXMQYKEDSA-N 0 0 233.073 3.456 10 30 BGEERN CC(C)Oc1cc(C(F)(F)F)ccc1C#N ZINC000165285415 343139986 /nfs/dbraw/zinc/13/99/86/343139986.db2.gz IOACXLDKMROEQG-UHFFFAOYSA-N 0 0 229.201 3.364 10 30 BGEERN c1ccc(OC[C@H]2O[C@@H]2c2ccccc2)cc1 ZINC000165347363 343139966 /nfs/dbraw/zinc/13/99/66/343139966.db2.gz BKNDKHFVBCTWOT-HUUCEWRRSA-N 0 0 226.275 3.206 10 30 BGEERN C#Cc1cccc(Oc2cccc(OC)c2)c1 ZINC000165608355 343558647 /nfs/dbraw/zinc/55/86/47/343558647.db2.gz CPOOXOFSHDSLKO-UHFFFAOYSA-N 0 0 224.259 3.469 10 30 BGEERN COc1ccc(/C(Cc2ccccc2)=N\O)cc1 ZINC000165830213 346659010 /nfs/dbraw/zinc/65/90/10/346659010.db2.gz QLRSMLGUBNUXQI-NXVVXOECSA-N 0 0 241.290 3.116 10 30 BGEERN CCCNc1cc(Br)ccc1C#N ZINC000165965804 344254725 /nfs/dbraw/zinc/25/47/25/344254725.db2.gz OPLDXRDKAFAVNR-UHFFFAOYSA-N 0 0 239.116 3.143 10 30 BGEERN C=C(C)C(=O)c1ccc(Br)cc1F ZINC000166084346 344488718 /nfs/dbraw/zinc/48/87/18/344488718.db2.gz ZSYOBPJIKMMAPX-UHFFFAOYSA-N 0 0 243.075 3.347 10 30 BGEERN CO[C@H](C#N)c1ccc(C(C)(C)C)s1 ZINC000166293044 344846058 /nfs/dbraw/zinc/84/60/58/344846058.db2.gz MPIVHFHEPMFSCH-MRVPVSSYSA-N 0 0 209.314 3.257 10 30 BGEERN CO[C@@H](C#N)c1ccc(C(C)(C)C)s1 ZINC000166293155 344846370 /nfs/dbraw/zinc/84/63/70/344846370.db2.gz MPIVHFHEPMFSCH-QMMMGPOBSA-N 0 0 209.314 3.257 10 30 BGEERN C=CCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000166378466 343530491 /nfs/dbraw/zinc/53/04/91/343530491.db2.gz OFJVQVNZOYVNGT-UHFFFAOYSA-N 0 0 221.256 3.330 10 30 BGEERN CC(C)(C)Cc1ccc(-n2ccnc2)c(C#N)c1 ZINC000166446337 343612871 /nfs/dbraw/zinc/61/28/71/343612871.db2.gz YKZGMOIDWJYDOI-UHFFFAOYSA-N 0 0 239.322 3.333 10 30 BGEERN O=CC=C([O-])c1c(Cl)cccc1Cl ZINC000166457035 344901525 /nfs/dbraw/zinc/90/15/25/344901525.db2.gz JNEHVPVTKUHLDO-SNAWJCMRSA-N 0 0 217.051 3.248 10 30 BGEERN N#C[C@@]1(Cc2cccs2)CCCS1 ZINC000166463179 346676819 /nfs/dbraw/zinc/67/68/19/346676819.db2.gz FNAGOXNSXXYASE-JTQLQIEISA-N 0 0 209.339 3.080 10 30 BGEERN N#C[C@]1(Cc2cccs2)CCCS1 ZINC000166463288 344901789 /nfs/dbraw/zinc/90/17/89/344901789.db2.gz FNAGOXNSXXYASE-SNVBAGLBSA-N 0 0 209.339 3.080 10 30 BGEERN N#C[C@@]1(CCc2cccs2)CCCS1 ZINC000166464393 344902130 /nfs/dbraw/zinc/90/21/30/344902130.db2.gz PTKDRTZHQVJETH-NSHDSACASA-N 0 0 223.366 3.470 10 30 BGEERN N#C[C@]1(CCc2cccs2)CCCS1 ZINC000166464506 346676954 /nfs/dbraw/zinc/67/69/54/346676954.db2.gz PTKDRTZHQVJETH-LLVKDONJSA-N 0 0 223.366 3.470 10 30 BGEERN N#C[C@@]1(CCc2ccsc2)CCCS1 ZINC000166476119 346677443 /nfs/dbraw/zinc/67/74/43/346677443.db2.gz YLJKZNKUFCGVHM-NSHDSACASA-N 0 0 223.366 3.470 10 30 BGEERN N#C[C@]1(CCc2ccsc2)CCCS1 ZINC000166476247 346677719 /nfs/dbraw/zinc/67/77/19/346677719.db2.gz YLJKZNKUFCGVHM-LLVKDONJSA-N 0 0 223.366 3.470 10 30 BGEERN N#C[C@@]1(Cc2ccsc2)CCCS1 ZINC000166479039 344904674 /nfs/dbraw/zinc/90/46/74/344904674.db2.gz SAGNEVDXRATPOB-JTQLQIEISA-N 0 0 209.339 3.080 10 30 BGEERN N#C[C@]1(Cc2ccsc2)CCCS1 ZINC000166479154 344904635 /nfs/dbraw/zinc/90/46/35/344904635.db2.gz SAGNEVDXRATPOB-SNVBAGLBSA-N 0 0 209.339 3.080 10 30 BGEERN C=C(C(=O)Nc1ccc(C)cc1)C(C)C ZINC000166495284 343658931 /nfs/dbraw/zinc/65/89/31/343658931.db2.gz BHQQYBREKRDYQV-UHFFFAOYSA-N 0 0 203.285 3.146 10 30 BGEERN CCSCC#Cc1cccc(Cl)c1 ZINC000166640520 344948337 /nfs/dbraw/zinc/94/83/37/344948337.db2.gz WPJYMHQMLIGCOA-UHFFFAOYSA-N 0 0 210.729 3.445 10 30 BGEERN Cc1ccccc1C1CCC(=NO)CC1 ZINC000166686903 346686777 /nfs/dbraw/zinc/68/67/77/346686777.db2.gz UDSFJUZICPZBLB-UHFFFAOYSA-N 0 0 203.285 3.483 10 30 BGEERN C=C(CCCc1ccc(C)cc1)C(=O)OCC ZINC000166711900 343727616 /nfs/dbraw/zinc/72/76/16/343727616.db2.gz REFDVCBVYXHAMG-UHFFFAOYSA-N 0 0 232.323 3.437 10 30 BGEERN Cc1cc(Br)ccc1CS ZINC000166808639 345834783 /nfs/dbraw/zinc/83/47/83/345834783.db2.gz NGTPWYYUHLZCMW-UHFFFAOYSA-N 0 0 217.131 3.187 10 30 BGEERN C#CCSCc1ncc(Cl)cc1Cl ZINC000166825705 345844561 /nfs/dbraw/zinc/84/45/61/345844561.db2.gz XNRPABQHOCNEMV-UHFFFAOYSA-N 0 0 232.135 3.255 10 30 BGEERN CC1(C)CC(=O)C=C(Cc2cncs2)C1 ZINC000166861763 345915025 /nfs/dbraw/zinc/91/50/25/345915025.db2.gz PNFKENGVHJZKGE-UHFFFAOYSA-N 0 0 221.325 3.001 10 30 BGEERN C[C@@H](C=O)c1cccc(Cl)c1Cl ZINC000166862172 345915107 /nfs/dbraw/zinc/91/51/07/345915107.db2.gz FZVFIMKHAWOSCR-LURJTMIESA-N 0 0 203.068 3.296 10 30 BGEERN C[C@H](C=O)c1cccc(Cl)c1Cl ZINC000166862281 345914883 /nfs/dbraw/zinc/91/48/83/345914883.db2.gz FZVFIMKHAWOSCR-ZCFIWIBFSA-N 0 0 203.068 3.296 10 30 BGEERN N#Cc1ccccc1-c1ccnc2[nH]ccc21 ZINC000166945708 346694524 /nfs/dbraw/zinc/69/45/24/346694524.db2.gz WDFQWVXAMJILDH-UHFFFAOYSA-N 0 0 219.247 3.102 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000166964151 133964500 /nfs/dbraw/zinc/96/45/00/133964500.db2.gz WWDQKVIXUCINLT-SKDRFNHKSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000166964256 346172017 /nfs/dbraw/zinc/17/20/17/346172017.db2.gz WWDQKVIXUCINLT-CABZTGNLSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000166964361 535494851 /nfs/dbraw/zinc/49/48/51/535494851.db2.gz WWDQKVIXUCINLT-BXKDBHETSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1ccc([N+](=O)[O-])c(C#N)c1 ZINC000166964476 346171818 /nfs/dbraw/zinc/17/18/18/346171818.db2.gz WWDQKVIXUCINLT-JOYOIKCWSA-N 0 0 245.282 3.067 10 30 BGEERN CCCCC/C=C\CCCOC[C@H]1CO1 ZINC000166999379 344660592 /nfs/dbraw/zinc/66/05/92/344660592.db2.gz XSHUVFSZFZTIFP-FWWRYZNZSA-N 0 0 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/nfs/dbraw/zinc/89/27/90/346892790.db2.gz KPLFNNXCHMCFNS-UHFFFAOYSA-N 0 0 213.063 3.199 10 30 BGEERN C=C=CC(=O)c1c(Cl)cccc1Cl ZINC000167699557 346892840 /nfs/dbraw/zinc/89/28/40/346892840.db2.gz KWCOLBPAYXYMTJ-UHFFFAOYSA-N 0 0 213.063 3.199 10 30 BGEERN C#CCC(=O)c1cc(Cl)cc(Cl)c1 ZINC000167700569 346891865 /nfs/dbraw/zinc/89/18/65/346891865.db2.gz NMOVLQMSLYLABE-UHFFFAOYSA-N 0 0 213.063 3.199 10 30 BGEERN Fc1ccc(CS)c(C(F)(F)F)c1 ZINC000167706175 346715325 /nfs/dbraw/zinc/71/53/25/346715325.db2.gz WHTVYEHPXNOWMI-UHFFFAOYSA-N 0 0 210.195 3.274 10 30 BGEERN C#CCC(=O)c1csc2ccccc12 ZINC000167711974 346904292 /nfs/dbraw/zinc/90/42/92/346904292.db2.gz HWCSHTFRFBSOJT-UHFFFAOYSA-N 0 0 200.262 3.107 10 30 BGEERN O=C(c1ccc(Cl)s1)C1=CCCCO1 ZINC000167727916 346910188 /nfs/dbraw/zinc/91/01/88/346910188.db2.gz VREDCDWDSWWLLL-UHFFFAOYSA-N 0 0 228.700 3.279 10 30 BGEERN C=C(Cl)C[NH2+][C@H]1CCC[C@H](C)CC1 ZINC000167729297 346910259 /nfs/dbraw/zinc/91/02/59/346910259.db2.gz NPFCVHQNUNXFLN-ONGXEEELSA-N 0 0 201.741 3.297 10 30 BGEERN C=C(Cl)C[NH2+][C@@H]1CCC[C@@H](C)CC1 ZINC000167729410 346910179 /nfs/dbraw/zinc/91/01/79/346910179.db2.gz NPFCVHQNUNXFLN-MWLCHTKSSA-N 0 0 201.741 3.297 10 30 BGEERN C=C(Cl)C[NH2+][C@@H]1CCC[C@H](C)CC1 ZINC000167729524 346910524 /nfs/dbraw/zinc/91/05/24/346910524.db2.gz NPFCVHQNUNXFLN-GXSJLCMTSA-N 0 0 201.741 3.297 10 30 BGEERN COc1cc(Oc2ccc(C#N)cc2)ccc1F ZINC000167790037 343605600 /nfs/dbraw/zinc/60/56/00/343605600.db2.gz OGRMECRBXCLFAX-UHFFFAOYSA-N 0 0 243.237 3.498 10 30 BGEERN CC=CC(=O)c1cc(F)c(Cl)cc1F ZINC000167863456 349269929 /nfs/dbraw/zinc/26/99/29/349269929.db2.gz PJBYRUXLMUFSFW-UHFFFAOYSA-N 0 0 216.614 3.377 10 30 BGEERN CC=C=CC(=O)c1cccc(F)c1Cl ZINC000167874515 356456884 /nfs/dbraw/zinc/45/68/84/356456884.db2.gz KFSWCJZFYMGGLJ-UHFFFAOYSA-N 0 0 210.635 3.075 10 30 BGEERN CC=C=CC(=O)c1cc2c(s1)CCCC2 ZINC000167874619 349291654 /nfs/dbraw/zinc/29/16/54/349291654.db2.gz SYXYSRYGSUQYAU-UHFFFAOYSA-N 0 0 218.321 3.223 10 30 BGEERN CC#CCC(=O)c1cc(Cl)ccc1C 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C=C(Cl)CNc1cccc(Cl)c1N ZINC000168180828 356529950 /nfs/dbraw/zinc/52/99/50/356529950.db2.gz XAEFMUIWUZOKGD-UHFFFAOYSA-N 0 0 217.099 3.087 10 30 BGEERN Fc1cc(CS)cc(C(F)(F)F)c1 ZINC000168185575 351335541 /nfs/dbraw/zinc/33/55/41/351335541.db2.gz GUROUKVBPPAHAE-UHFFFAOYSA-N 0 0 210.195 3.274 10 30 BGEERN COc1ccc(C#N)cc1Oc1ccccc1 ZINC000168244337 343615555 /nfs/dbraw/zinc/61/55/55/343615555.db2.gz UNVOVHZEERXLPY-UHFFFAOYSA-N 0 0 225.247 3.359 10 30 BGEERN C#CCCC(=O)c1cc(F)c(Cl)cc1F ZINC000168280370 351365709 /nfs/dbraw/zinc/36/57/09/351365709.db2.gz QEODZELKQMNLIP-UHFFFAOYSA-N 0 0 228.625 3.214 10 30 BGEERN CCc1cccc(C2=CC(=O)CCC2)c1 ZINC000168294255 351368775 /nfs/dbraw/zinc/36/87/75/351368775.db2.gz DJDNMVHULXVFSC-UHFFFAOYSA-N 0 0 200.281 3.385 10 30 BGEERN C[C@@H](CC#N)C(=O)c1cc(F)cc(Cl)c1 ZINC000168301656 351367540 /nfs/dbraw/zinc/36/75/40/351367540.db2.gz UJYBUAFNTYVGDH-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@H](CC#N)C(=O)c1cc(F)cc(Cl)c1 ZINC000168301770 351367649 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/nfs/dbraw/zinc/89/68/85/356896885.db2.gz KZLZMGYSWJYNQL-SNVBAGLBSA-N 0 0 213.639 3.080 10 30 BGEERN Fc1ccc(Br)c(CS)c1 ZINC000168362828 351391244 /nfs/dbraw/zinc/39/12/44/351391244.db2.gz ORCKAWGTAGKBCP-UHFFFAOYSA-N 0 0 221.094 3.018 10 30 BGEERN O=C(C1=CCCO1)c1cccc(Cl)c1Cl ZINC000168378818 352084835 /nfs/dbraw/zinc/08/48/35/352084835.db2.gz GQVOQMXAAHEASP-UHFFFAOYSA-N 0 0 243.089 3.480 10 30 BGEERN C=CCCC(=O)c1ccc(OC(F)F)cc1 ZINC000168402254 355791007 /nfs/dbraw/zinc/79/10/07/355791007.db2.gz USJXAZAODWLXEY-UHFFFAOYSA-N 0 0 226.222 3.437 10 30 BGEERN C=CCCC(=O)c1ccc(OCC)cc1 ZINC000168406339 345314213 /nfs/dbraw/zinc/31/42/13/345314213.db2.gz LHYAZSRIVVCTLS-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=CCCC(=O)c1cccc(OC(F)F)c1 ZINC000168409751 345314741 /nfs/dbraw/zinc/31/47/41/345314741.db2.gz DSIYNDOWVSEFQH-UHFFFAOYSA-N 0 0 226.222 3.437 10 30 BGEERN C=CCCC(=O)c1ccccc1OC(F)F ZINC000168419128 345319162 /nfs/dbraw/zinc/31/91/62/345319162.db2.gz HVUNAZPXMIWACX-UHFFFAOYSA-N 0 0 226.222 3.437 10 30 BGEERN CC(C)(C#N)c1cc(F)cc(Br)c1 ZINC000168419992 345814150 /nfs/dbraw/zinc/81/41/50/345814150.db2.gz GTMNSUGWWHTKER-UHFFFAOYSA-N 0 0 242.091 3.389 10 30 BGEERN C=CCCNc1ccc(N)cc1Br ZINC000168445031 355829907 /nfs/dbraw/zinc/82/99/07/355829907.db2.gz NFMZRGLTISIRFH-UHFFFAOYSA-N 0 0 241.132 3.019 10 30 BGEERN C=CCCNc1cc(Br)ccc1N ZINC000168448264 355830981 /nfs/dbraw/zinc/83/09/81/355830981.db2.gz STKZETNUZHWHII-UHFFFAOYSA-N 0 0 241.132 3.019 10 30 BGEERN CCCCC#Cc1cc(C=O)ccc1OC ZINC000168552361 368413592 /nfs/dbraw/zinc/41/35/92/368413592.db2.gz HFHKRWVBLBXDBB-UHFFFAOYSA-N 0 0 216.280 3.049 10 30 BGEERN CCC(=N\O)/C(C)=C/c1ccc(F)c(C#N)c1 ZINC000168570865 385377631 /nfs/dbraw/zinc/37/76/31/385377631.db2.gz ZVWYXVAVHQKNPK-WFCWMHMYSA-N 0 0 232.258 3.341 10 30 BGEERN CC(C)Oc1ccc(Br)c(C#N)c1 ZINC000168670991 538945585 /nfs/dbraw/zinc/94/55/85/538945585.db2.gz NGFIKCLLBVQQER-UHFFFAOYSA-N 0 0 240.100 3.108 10 30 BGEERN CCOC(=O)/C(=C/CC1CCCCC1)C(C)=O ZINC000168710213 346741908 /nfs/dbraw/zinc/74/19/08/346741908.db2.gz YBPGMYANYJKHND-JLHYYAGUSA-N 0 0 238.327 3.035 10 30 BGEERN C=C(Cl)CNc1ccc(C(C)=O)cc1 ZINC000168759206 357219945 /nfs/dbraw/zinc/21/99/45/357219945.db2.gz OTIRMQJCLVGZPS-UHFFFAOYSA-N 0 0 209.676 3.054 10 30 BGEERN C=CCN(CC#CCCC)C(=O)OC(C)(C)C ZINC000168927495 345826179 /nfs/dbraw/zinc/82/61/79/345826179.db2.gz BZDVOOPCEDJVEH-UHFFFAOYSA-N 0 0 237.343 3.213 10 30 BGEERN C=CC(=O)c1ccc(F)c(C(F)(F)F)c1 ZINC000168967576 358001565 /nfs/dbraw/zinc/00/15/65/358001565.db2.gz SAWBVTZEDFUCOI-UHFFFAOYSA-N 0 0 218.149 3.213 10 30 BGEERN C=CC(=O)c1ccc(Br)cc1Cl ZINC000168972432 358002566 /nfs/dbraw/zinc/00/25/66/358002566.db2.gz YGLCPEJLBJZQPG-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN C=CC(=O)c1ccccc1C(F)(F)F ZINC000168980243 346750098 /nfs/dbraw/zinc/75/00/98/346750098.db2.gz OGBPULKUPNKENT-UHFFFAOYSA-N 0 0 200.159 3.074 10 30 BGEERN C=CC(=O)c1ccc(Br)c(Cl)c1 ZINC000168982853 357262506 /nfs/dbraw/zinc/26/25/06/357262506.db2.gz UIDGWWAJWVCAFW-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN C=CC(=O)c1cccc(Br)c1Cl ZINC000168988064 346750170 /nfs/dbraw/zinc/75/01/70/346750170.db2.gz IMUUGNOZYORTQK-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN C=CC[C@@H](O)c1cc(Br)ccc1C ZINC000169003503 358009386 /nfs/dbraw/zinc/00/93/86/358009386.db2.gz UCFKOSBOOASPPF-LLVKDONJSA-N 0 0 241.128 3.367 10 30 BGEERN C=CC[C@H](O)c1cc(Br)ccc1C ZINC000169003591 358009264 /nfs/dbraw/zinc/00/92/64/358009264.db2.gz UCFKOSBOOASPPF-NSHDSACASA-N 0 0 241.128 3.367 10 30 BGEERN C=CC[C@H](O)c1cc(F)c(Cl)cc1F ZINC000169024070 358012831 /nfs/dbraw/zinc/01/28/31/358012831.db2.gz ZNPQRAIJNLNLDH-JTQLQIEISA-N 0 0 218.630 3.228 10 30 BGEERN C=CC[C@@H](O)c1cc(F)c(Cl)cc1F ZINC000169024160 358012881 /nfs/dbraw/zinc/01/28/81/358012881.db2.gz ZNPQRAIJNLNLDH-SNVBAGLBSA-N 0 0 218.630 3.228 10 30 BGEERN C=C(C)CCOc1cccc([C@H](C)O)c1 ZINC000169048724 640838670 /nfs/dbraw/zinc/83/86/70/640838670.db2.gz GVPQEIYMHKDYEN-NSHDSACASA-N 0 0 206.285 3.085 10 30 BGEERN C=CC[C@H](C)Nc1cccc(Cl)c1N ZINC000169059128 358099043 /nfs/dbraw/zinc/09/90/43/358099043.db2.gz LRLZRAQHUWZGOE-QMMMGPOBSA-N 0 0 210.708 3.299 10 30 BGEERN C=CC[C@@H](C)Nc1cccc(Cl)c1N ZINC000169059213 358098504 /nfs/dbraw/zinc/09/85/04/358098504.db2.gz LRLZRAQHUWZGOE-MRVPVSSYSA-N 0 0 210.708 3.299 10 30 BGEERN CC#CC[C@H](O)c1cc2sccc2s1 ZINC000169094601 358736776 /nfs/dbraw/zinc/73/67/76/358736776.db2.gz BGTODWCYBNNNFJ-QMMMGPOBSA-N 0 0 222.334 3.410 10 30 BGEERN CC#CC[C@@H](O)c1cc2sccc2s1 ZINC000169094687 357263566 /nfs/dbraw/zinc/26/35/66/357263566.db2.gz BGTODWCYBNNNFJ-MRVPVSSYSA-N 0 0 222.334 3.410 10 30 BGEERN CC#CC[C@H](O)c1ccc(Cl)c(C)c1 ZINC000169095971 357263076 /nfs/dbraw/zinc/26/30/76/357263076.db2.gz ZCGSOYADAWVKPS-LBPRGKRZSA-N 0 0 208.688 3.095 10 30 BGEERN CC#CC[C@@H](O)c1ccc(Cl)c(C)c1 ZINC000169096062 358737285 /nfs/dbraw/zinc/73/72/85/358737285.db2.gz ZCGSOYADAWVKPS-GFCCVEGCSA-N 0 0 208.688 3.095 10 30 BGEERN Cc1cc2c(Cl)c(C#N)cnc2cc1F ZINC000169108466 358917793 /nfs/dbraw/zinc/91/77/93/358917793.db2.gz PMIHKJMURVLZEH-UHFFFAOYSA-N 0 0 220.634 3.207 10 30 BGEERN N#Cc1cc(Br)c2ccccc2c1N ZINC000169122136 359313881 /nfs/dbraw/zinc/31/38/81/359313881.db2.gz IETDYMLEXACTDZ-UHFFFAOYSA-N 0 0 247.095 3.056 10 30 BGEERN C#Cc1ccc(-n2ccc3cccnc32)cc1 ZINC000169147782 345838988 /nfs/dbraw/zinc/83/89/88/345838988.db2.gz JPELGLGPKJYTAG-UHFFFAOYSA-N 0 0 218.259 3.007 10 30 BGEERN CC(C)=CC(=O)c1ccc(Br)o1 ZINC000169150167 359366325 /nfs/dbraw/zinc/36/63/25/359366325.db2.gz ZRSWMXMHMCQCHT-UHFFFAOYSA-N 0 0 229.073 3.191 10 30 BGEERN CCOc1ccc(C(=O)C=C(C)C)cc1 ZINC000169150257 359366451 /nfs/dbraw/zinc/36/64/51/359366451.db2.gz OGGUUWUUMOAKSJ-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN COc1ccc(Cl)cc1C(=O)C=C(C)C ZINC000169155121 359438921 /nfs/dbraw/zinc/43/89/21/359438921.db2.gz SBZUNZFABDBVRF-UHFFFAOYSA-N 0 0 224.687 3.498 10 30 BGEERN CC(C)=CC(=O)c1cccc(OC(F)F)c1 ZINC000169155659 359439145 /nfs/dbraw/zinc/43/91/45/359439145.db2.gz SARGNCDFSUSPHC-UHFFFAOYSA-N 0 0 226.222 3.437 10 30 BGEERN CC(C)=CC(=O)c1ccc(F)c(F)c1F ZINC000169155936 359438787 /nfs/dbraw/zinc/43/87/87/359438787.db2.gz AUMKCQMSOGMXJH-UHFFFAOYSA-N 0 0 214.186 3.253 10 30 BGEERN CC(C)=CC(=O)Cc1ccc(F)c(F)c1 ZINC000169160898 359446097 /nfs/dbraw/zinc/44/60/97/359446097.db2.gz IUKJXPGXLXTWTN-UHFFFAOYSA-N 0 0 210.223 3.043 10 30 BGEERN COc1ccc(C)cc1C(=O)C=C(C)C ZINC000169161969 359619237 /nfs/dbraw/zinc/61/92/37/359619237.db2.gz WLWRJAYBFAHCMI-UHFFFAOYSA-N 0 0 204.269 3.153 10 30 BGEERN CC(C)=CC(=O)c1ccccc1OC(F)F ZINC000169163647 359621424 /nfs/dbraw/zinc/62/14/24/359621424.db2.gz AUVFZIPHVRHYFC-UHFFFAOYSA-N 0 0 226.222 3.437 10 30 BGEERN C=C(C)C(=O)c1ccc(OC(F)F)cc1 ZINC000169170391 359621605 /nfs/dbraw/zinc/62/16/05/359621605.db2.gz OKWHQEWPJPQBPJ-UHFFFAOYSA-N 0 0 212.195 3.047 10 30 BGEERN C=C(C)C(=O)c1ccc(F)cc1Br ZINC000169183061 359699203 /nfs/dbraw/zinc/69/92/03/359699203.db2.gz BXGJKUUNWRULHQ-UHFFFAOYSA-N 0 0 243.075 3.347 10 30 BGEERN C=C(C)C(=O)c1cc(F)ccc1Br ZINC000169183498 359699914 /nfs/dbraw/zinc/69/99/14/359699914.db2.gz SWPRVOWLPLAEAV-UHFFFAOYSA-N 0 0 243.075 3.347 10 30 BGEERN C=C(C)C(=O)c1ccccc1C(F)(F)F ZINC000169185177 359699741 /nfs/dbraw/zinc/69/97/41/359699741.db2.gz BYOFOXKXLQOYJJ-UHFFFAOYSA-N 0 0 214.186 3.464 10 30 BGEERN C=C(C)C(=O)C1C2CC3CC(C2)CC1C3 ZINC000169190446 359700762 /nfs/dbraw/zinc/70/07/62/359700762.db2.gz PWKRRTWDBIDSMC-UHFFFAOYSA-N 0 0 204.313 3.204 10 30 BGEERN C=C(C)C(=O)c1ccc(Br)c(F)c1 ZINC000169190706 357264094 /nfs/dbraw/zinc/26/40/94/357264094.db2.gz IJMGRBCOOUOCKZ-UHFFFAOYSA-N 0 0 243.075 3.347 10 30 BGEERN C=C(C)C(=O)c1ccccc1OC(F)F ZINC000169190993 359701324 /nfs/dbraw/zinc/70/13/24/359701324.db2.gz KLMNJFWELOSJNP-UHFFFAOYSA-N 0 0 212.195 3.047 10 30 BGEERN C=C(C)C(=O)c1cccc(OC(C)C)c1 ZINC000169191086 359700803 /nfs/dbraw/zinc/70/08/03/359700803.db2.gz HEUZRGCSUKQARF-UHFFFAOYSA-N 0 0 204.269 3.233 10 30 BGEERN C=CCC(=O)c1ccc(F)c(Br)c1 ZINC000169229684 357264570 /nfs/dbraw/zinc/26/45/70/357264570.db2.gz ARLQUNOSPONHHP-UHFFFAOYSA-N 0 0 243.075 3.347 10 30 BGEERN CCC(=O)[C@@H](C#N)c1cccc(Cl)c1F ZINC000169267006 360016292 /nfs/dbraw/zinc/01/62/92/360016292.db2.gz NGCMWXMTXWHMMX-QMMMGPOBSA-N 0 0 225.650 3.065 10 30 BGEERN CCC(=O)[C@H](C#N)c1cccc(Cl)c1F ZINC000169267084 360016255 /nfs/dbraw/zinc/01/62/55/360016255.db2.gz NGCMWXMTXWHMMX-MRVPVSSYSA-N 0 0 225.650 3.065 10 30 BGEERN C=C(C)C(=O)Cc1cccc(Cl)c1F ZINC000169277684 360045985 /nfs/dbraw/zinc/04/59/85/360045985.db2.gz PYCISNPUHPERGK-UHFFFAOYSA-N 0 0 212.651 3.167 10 30 BGEERN CCCCCCCNc1cc(C)nc2ccnn21 ZINC000169314436 385411890 /nfs/dbraw/zinc/41/18/90/385411890.db2.gz ZOWZNFWGFTUIMW-UHFFFAOYSA-N 0 0 246.358 3.420 10 30 BGEERN N#C[C@@H](Cc1ccc[nH]1)c1ccc(F)cc1 ZINC000169329394 181055799 /nfs/dbraw/zinc/05/57/99/181055799.db2.gz OHMRSTVDAMKGNX-LLVKDONJSA-N 0 0 214.243 3.004 10 30 BGEERN N#C[C@H](Cc1ccc[nH]1)c1ccc(F)cc1 ZINC000169329396 181063938 /nfs/dbraw/zinc/06/39/38/181063938.db2.gz OHMRSTVDAMKGNX-NSHDSACASA-N 0 0 214.243 3.004 10 30 BGEERN CCCCCCCCCOC[C@@H]1COC(=O)O1 ZINC000169797543 361131640 /nfs/dbraw/zinc/13/16/40/361131640.db2.gz RBDMCSFOFDBRED-GFCCVEGCSA-N 0 0 244.331 3.289 10 30 BGEERN CCCCCCCCCOC[C@H]1COC(=O)O1 ZINC000169797545 361131739 /nfs/dbraw/zinc/13/17/39/361131739.db2.gz RBDMCSFOFDBRED-LBPRGKRZSA-N 0 0 244.331 3.289 10 30 BGEERN C[Si](C)(C)C#Cc1ccc2ccccc2n1 ZINC000170025882 386233547 /nfs/dbraw/zinc/23/35/47/386233547.db2.gz SNCZFDHNZSXEBG-UHFFFAOYSA-N 0 0 225.367 3.464 10 30 BGEERN C[Si](C)(C)C#Cc1ccnc2ccccc12 ZINC000170025889 188222077 /nfs/dbraw/zinc/22/20/77/188222077.db2.gz PXMNPZSGMHWNQN-UHFFFAOYSA-N 0 0 225.367 3.464 10 30 BGEERN CCCCCCCCC(=O)N[C@@H]1C[C@@H]1C ZINC000171054712 640952946 /nfs/dbraw/zinc/95/29/46/640952946.db2.gz KLXHWNMDPREGPX-NWDGAFQWSA-N 0 0 211.349 3.262 10 30 BGEERN CCCCCCCCC(=O)N[C@H]1C[C@@H]1C ZINC000171054714 644173391 /nfs/dbraw/zinc/17/33/91/644173391.db2.gz KLXHWNMDPREGPX-RYUDHWBXSA-N 0 0 211.349 3.262 10 30 BGEERN CCCCCCCCC(=O)N[C@H]1C[C@H]1C ZINC000171054726 640952261 /nfs/dbraw/zinc/95/22/61/640952261.db2.gz KLXHWNMDPREGPX-NEPJUHHUSA-N 0 0 211.349 3.262 10 30 BGEERN CCCCCCCC(=O)N1CCS[C@@H](C)C1 ZINC000171572703 633201616 /nfs/dbraw/zinc/20/16/16/633201616.db2.gz WVMVMLZHECIXJU-LBPRGKRZSA-N 0 0 243.416 3.311 10 30 BGEERN C=CCCC(=O)O[C@@H](C)c1cccs1 ZINC000172025139 641028782 /nfs/dbraw/zinc/02/87/82/641028782.db2.gz VAVYVEACJFOQBL-VIFPVBQESA-N 0 0 210.298 3.319 10 30 BGEERN C=CCCC(=O)O[C@H](C)c1cccs1 ZINC000172025143 641028626 /nfs/dbraw/zinc/02/86/26/641028626.db2.gz VAVYVEACJFOQBL-SECBINFHSA-N 0 0 210.298 3.319 10 30 BGEERN C=CC[C@H](C)NC(=O)N[C@@H](C)c1cccs1 ZINC000172055605 372861365 /nfs/dbraw/zinc/86/13/65/372861365.db2.gz MJIZZQKLHZMCOC-UWVGGRQHSA-N 0 0 238.356 3.073 10 30 BGEERN C=CC[C@@H](C)NC(=O)N[C@@H](C)c1cccs1 ZINC000172055611 372861698 /nfs/dbraw/zinc/86/16/98/372861698.db2.gz MJIZZQKLHZMCOC-ZJUUUORDSA-N 0 0 238.356 3.073 10 30 BGEERN C=CC[C@H](C)NC(=O)N[C@H](C)c1cccs1 ZINC000172055615 372861693 /nfs/dbraw/zinc/86/16/93/372861693.db2.gz MJIZZQKLHZMCOC-VHSXEESVSA-N 0 0 238.356 3.073 10 30 BGEERN C=CC[C@@H](C)NC(=O)N[C@H](C)c1cccs1 ZINC000172055619 372861906 /nfs/dbraw/zinc/86/19/06/372861906.db2.gz MJIZZQKLHZMCOC-NXEZZACHSA-N 0 0 238.356 3.073 10 30 BGEERN N#CCCCCNC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000172833023 134269940 /nfs/dbraw/zinc/26/99/40/134269940.db2.gz ZVMSPBFZXPKJOI-KBPBESRZSA-N 0 0 248.370 3.013 10 30 BGEERN N#CCCCCNC(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000172833028 134269872 /nfs/dbraw/zinc/26/98/72/134269872.db2.gz ZVMSPBFZXPKJOI-KGLIPLIRSA-N 0 0 248.370 3.013 10 30 BGEERN N#CCCCCNC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000172833032 134270003 /nfs/dbraw/zinc/27/00/03/134270003.db2.gz ZVMSPBFZXPKJOI-UONOGXRCSA-N 0 0 248.370 3.013 10 30 BGEERN N#CCCCCNC(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000172833037 134270081 /nfs/dbraw/zinc/27/00/81/134270081.db2.gz ZVMSPBFZXPKJOI-ZIAGYGMSSA-N 0 0 248.370 3.013 10 30 BGEERN N#CCCCOC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000173259870 641163733 /nfs/dbraw/zinc/16/37/33/641163733.db2.gz LJIVJCZSZTWXGZ-STQMWFEESA-N 0 0 235.327 3.050 10 30 BGEERN N#CCCCOC(=O)[C@H]1C[C@@H]1C1CCCCC1 ZINC000173259885 641163514 /nfs/dbraw/zinc/16/35/14/641163514.db2.gz LJIVJCZSZTWXGZ-OLZOCXBDSA-N 0 0 235.327 3.050 10 30 BGEERN N#CCCCOC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000173259896 641163356 /nfs/dbraw/zinc/16/33/56/641163356.db2.gz LJIVJCZSZTWXGZ-QWHCGFSZSA-N 0 0 235.327 3.050 10 30 BGEERN N#CCCCOC(=O)[C@@H]1C[C@@H]1C1CCCCC1 ZINC000173259907 641163774 /nfs/dbraw/zinc/16/37/74/641163774.db2.gz LJIVJCZSZTWXGZ-CHWSQXEVSA-N 0 0 235.327 3.050 10 30 BGEERN C=CCNC(=O)N1CCCC[C@H]1c1ccc(C)o1 ZINC000173476761 373565865 /nfs/dbraw/zinc/56/58/65/373565865.db2.gz FZGHXYRWYFHPSN-LBPRGKRZSA-N 0 0 248.326 3.011 10 30 BGEERN C=CCNC(=O)N1CCCC[C@@H]1c1ccc(C)o1 ZINC000173476775 373565600 /nfs/dbraw/zinc/56/56/00/373565600.db2.gz FZGHXYRWYFHPSN-GFCCVEGCSA-N 0 0 248.326 3.011 10 30 BGEERN CCn1ccnc1CSc1ccccc1C#N ZINC000173707697 384254009 /nfs/dbraw/zinc/25/40/09/384254009.db2.gz SOFJOPYTAPNVPV-UHFFFAOYSA-N 0 0 243.335 3.067 10 30 BGEERN CCCCCC[C@@](C)(CC)C(=O)N[C@H](C)C#N ZINC000173865282 641208469 /nfs/dbraw/zinc/20/84/69/641208469.db2.gz ZLSIMGIXBSUQDB-TZMCWYRMSA-N 0 0 238.375 3.401 10 30 BGEERN CCCCCC[C@](C)(CC)C(=O)N[C@H](C)C#N ZINC000173865287 641208856 /nfs/dbraw/zinc/20/88/56/641208856.db2.gz ZLSIMGIXBSUQDB-OCCSQVGLSA-N 0 0 238.375 3.401 10 30 BGEERN C#C[C@H](C)OC(=O)[C@@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000174418934 638316537 /nfs/dbraw/zinc/31/65/37/638316537.db2.gz QLIRDWJXRWAKLL-ZWKOPEQDSA-N 0 0 248.709 3.008 10 30 BGEERN C#C[C@H](C)OC(=O)[C@H]1C[C@@H]1c1cccc(Cl)c1 ZINC000174418962 641283756 /nfs/dbraw/zinc/28/37/56/641283756.db2.gz QLIRDWJXRWAKLL-BIMULSAOSA-N 0 0 248.709 3.008 10 30 BGEERN C=CCCCC(=O)N[C@@H](C)c1cccs1 ZINC000175069744 387906196 /nfs/dbraw/zinc/90/61/96/387906196.db2.gz WOFJNOBKLPCKJC-JTQLQIEISA-N 0 0 223.341 3.282 10 30 BGEERN C=CCCCC(=O)N[C@H](C)c1cccs1 ZINC000175069761 188079475 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C=CCCC(=O)N[C@H]1c2cc(C)ccc2C[C@@H]1C ZINC000182197375 534626362 /nfs/dbraw/zinc/62/63/62/534626362.db2.gz YWMSNELIZPXNRH-BLLLJJGKSA-N 0 0 243.350 3.311 10 30 BGEERN C=CCCC(=O)N[C@@H]1c2cc(C)ccc2C[C@@H]1C ZINC000182197391 534623487 /nfs/dbraw/zinc/62/34/87/534623487.db2.gz YWMSNELIZPXNRH-LRDDRELGSA-N 0 0 243.350 3.311 10 30 BGEERN C#CCC(C)(C)C(=O)N[C@@H](C)c1ccccc1C ZINC000184909793 532993485 /nfs/dbraw/zinc/99/34/85/532993485.db2.gz WOYSHHLVOBPUHM-ZDUSSCGKSA-N 0 0 243.350 3.222 10 30 BGEERN C=C(C)C[C@H](C)C(=O)N[C@H](C)c1ccc(C)o1 ZINC000184944590 134371239 /nfs/dbraw/zinc/37/12/39/134371239.db2.gz ZQZXDFIGFPZVPS-CMPLNLGQSA-N 0 0 235.327 3.368 10 30 BGEERN C=C(C)C[C@H](C)C(=O)N[C@@H](C)c1ccc(C)o1 ZINC000184944609 134371513 /nfs/dbraw/zinc/37/15/13/134371513.db2.gz ZQZXDFIGFPZVPS-JQWIXIFHSA-N 0 0 235.327 3.368 10 30 BGEERN C=C(C)C[C@@H](C)C(=O)N[C@H](C)c1ccc(C)o1 ZINC000184944625 134371432 /nfs/dbraw/zinc/37/14/32/134371432.db2.gz ZQZXDFIGFPZVPS-ZYHUDNBSSA-N 0 0 235.327 3.368 10 30 BGEERN C=C(C)C[C@@H](C)C(=O)N[C@@H](C)c1ccc(C)o1 ZINC000184944641 134371397 /nfs/dbraw/zinc/37/13/97/134371397.db2.gz ZQZXDFIGFPZVPS-PWSUYJOCSA-N 0 0 235.327 3.368 10 30 BGEERN C#CCC(C)(C)C(=O)NC1CCC(CC)CC1 ZINC000185222675 643276215 /nfs/dbraw/zinc/27/62/15/643276215.db2.gz HRJFVJPUZCZWIC-UHFFFAOYSA-N 0 0 235.371 3.121 10 30 BGEERN CCCCC[C@@](C)(CC)C(=O)N[C@H](C)C#N ZINC000188941666 711887388 /nfs/dbraw/zinc/88/73/88/711887388.db2.gz KBTORFAVINMIBX-DGCLKSJQSA-N 0 0 224.348 3.011 10 30 BGEERN CCCCC[C@](C)(CC)C(=O)N[C@H](C)C#N ZINC000188941687 641775213 /nfs/dbraw/zinc/77/52/13/641775213.db2.gz KBTORFAVINMIBX-YPMHNXCESA-N 0 0 224.348 3.011 10 30 BGEERN C=CCC[C@H](C(=O)N[C@H]1C[C@H]1C)c1ccccc1 ZINC000189101139 166299398 /nfs/dbraw/zinc/29/93/98/166299398.db2.gz PQSUNHHUWXHQKN-SNPRPXQTSA-N 0 0 243.350 3.261 10 30 BGEERN C=CCC[C@H](C(=O)N[C@H]1C[C@@H]1C)c1ccccc1 ZINC000189101162 166299981 /nfs/dbraw/zinc/29/99/81/166299981.db2.gz PQSUNHHUWXHQKN-QEJZJMRPSA-N 0 0 243.350 3.261 10 30 BGEERN C=CCC[C@H](C(=O)N[C@@H]1C[C@@H]1C)c1ccccc1 ZINC000189101204 166299893 /nfs/dbraw/zinc/29/98/93/166299893.db2.gz PQSUNHHUWXHQKN-AEGPPILISA-N 0 0 243.350 3.261 10 30 BGEERN CCCCCCCCn1ccc([C@H](C)O)n1 ZINC000190128781 641844378 /nfs/dbraw/zinc/84/43/78/641844378.db2.gz ZWOJJWFEBMZSCK-LBPRGKRZSA-N 0 0 224.348 3.297 10 30 BGEERN C=CCC1(C(=O)Nc2ccccc2OC)CCC1 ZINC000191830303 357807819 /nfs/dbraw/zinc/80/78/19/357807819.db2.gz CVRNWKDEIMQRQX-UHFFFAOYSA-N 0 0 245.322 3.380 10 30 BGEERN C#CCCCC(=O)N[C@H](C)c1ccc(CC)cc1 ZINC000192036077 353532422 /nfs/dbraw/zinc/53/24/22/353532422.db2.gz IQSFSAYTOIUCCS-CYBMUJFWSA-N 0 0 243.350 3.230 10 30 BGEERN C#CCCCC(=O)N[C@@H](C)c1ccc(CC)cc1 ZINC000192036083 353532102 /nfs/dbraw/zinc/53/21/02/353532102.db2.gz IQSFSAYTOIUCCS-ZDUSSCGKSA-N 0 0 243.350 3.230 10 30 BGEERN C#CCCCC(=O)N[C@@H](C)c1ccc(C)c(F)c1 ZINC000192150556 641967410 /nfs/dbraw/zinc/96/74/10/641967410.db2.gz YIACEOJDSFAABX-LBPRGKRZSA-N 0 0 247.313 3.115 10 30 BGEERN CCCCCCCC(=O)N[C@@H](C)C1CC1 ZINC000192565287 636875181 /nfs/dbraw/zinc/87/51/81/636875181.db2.gz OFMJEJXBUBKMHV-NSHDSACASA-N 0 0 211.349 3.262 10 30 BGEERN CCCCCCCC(=O)N[C@H](C)C1CC1 ZINC000192565298 644165665 /nfs/dbraw/zinc/16/56/65/644165665.db2.gz OFMJEJXBUBKMHV-LLVKDONJSA-N 0 0 211.349 3.262 10 30 BGEERN C[C@@H]([NH2+][C@@H]1CCC[C@H](C#N)C1)c1cccs1 ZINC000192599632 356229298 /nfs/dbraw/zinc/22/92/98/356229298.db2.gz WCSASYPGHYKZEN-GRYCIOLGSA-N 0 0 234.368 3.481 10 30 BGEERN C[C@H]([NH2+][C@H]1CCC[C@H](C#N)C1)c1cccs1 ZINC000192599647 356229176 /nfs/dbraw/zinc/22/91/76/356229176.db2.gz WCSASYPGHYKZEN-SRVKXCTJSA-N 0 0 234.368 3.481 10 30 BGEERN C=CCOc1ccccc1C(=O)N[C@H](C)C(C)C ZINC000193029446 388393211 /nfs/dbraw/zinc/39/32/11/388393211.db2.gz CCEGBUHSVFEIIU-GFCCVEGCSA-N 0 0 247.338 3.026 10 30 BGEERN C=CCOc1ccccc1C(=O)N[C@@H](C)C(C)C ZINC000193029461 388393437 /nfs/dbraw/zinc/39/34/37/388393437.db2.gz CCEGBUHSVFEIIU-LBPRGKRZSA-N 0 0 247.338 3.026 10 30 BGEERN C=CC[C@H]1CN([Si](C)(C)C(C)(C)C)C1=O ZINC000195346713 187363307 /nfs/dbraw/zinc/36/33/07/187363307.db2.gz YXFZSJMKJVSLLP-JTQLQIEISA-N 0 0 225.408 3.026 10 30 BGEERN C=C(Cl)CN1CCCC[C@@H]1c1nccs1 ZINC000195439255 134841130 /nfs/dbraw/zinc/84/11/30/134841130.db2.gz SDIFSBFDOMBPRQ-SNVBAGLBSA-N 0 0 242.775 3.423 10 30 BGEERN C=C(Cl)CN1CCCC[C@H]1c1nccs1 ZINC000195439262 387916231 /nfs/dbraw/zinc/91/62/31/387916231.db2.gz SDIFSBFDOMBPRQ-JTQLQIEISA-N 0 0 242.775 3.423 10 30 BGEERN C=C(C)CN1CCCC[C@@H]1c1nccs1 ZINC000195440123 387916473 /nfs/dbraw/zinc/91/64/73/387916473.db2.gz GWDGPCBWGLXKER-LLVKDONJSA-N 0 0 222.357 3.246 10 30 BGEERN C=C(C)CN1CCCC[C@H]1c1nccs1 ZINC000195440131 387914986 /nfs/dbraw/zinc/91/49/86/387914986.db2.gz GWDGPCBWGLXKER-NSHDSACASA-N 0 0 222.357 3.246 10 30 BGEERN C[Si](C)(C)C(=O)/C=C/c1ccccc1 ZINC000195812113 347684631 /nfs/dbraw/zinc/68/46/31/347684631.db2.gz PFYVVYSBZBIBTK-MDZDMXLPSA-N 0 0 204.345 3.146 10 30 BGEERN C#Cc1ccc(C(=O)OCC[Si](C)(C)C)cc1 ZINC000195852455 487799621 /nfs/dbraw/zinc/79/96/21/487799621.db2.gz FKZUBRIVYWPPCR-UHFFFAOYSA-N 0 0 246.382 3.163 10 30 BGEERN C=C(C(F)(F)F)[Si](C)(C)c1ccccc1 ZINC000195853405 487799319 /nfs/dbraw/zinc/79/93/19/487799319.db2.gz VPXWFEWRBGEQKN-UHFFFAOYSA-N 0 0 230.305 3.260 10 30 BGEERN CCCCCC[C@H](O)C#C[Si](C)(C)C ZINC000195870292 347699576 /nfs/dbraw/zinc/69/95/76/347699576.db2.gz BKDGCAMDKZUWLX-LBPRGKRZSA-N 0 0 212.409 3.199 10 30 BGEERN C[Si](C)(C)C#Cc1cc(Cl)ccc1N ZINC000195875452 353830276 /nfs/dbraw/zinc/83/02/76/353830276.db2.gz LGSZJGAWHOCXDM-UHFFFAOYSA-N 0 0 223.779 3.151 10 30 BGEERN C[Si](C)(C)C#CCC#C[Si](C)(C)C ZINC000195875601 347699578 /nfs/dbraw/zinc/69/95/78/347699578.db2.gz VICROMAQEDDCRG-UHFFFAOYSA-N 0 0 208.453 3.138 10 30 BGEERN CCOC(=O)c1ccc(C#C[Si](C)(C)C)cc1 ZINC000195894989 353834049 /nfs/dbraw/zinc/83/40/49/353834049.db2.gz HGAVGUOKLFNPCA-UHFFFAOYSA-N 0 0 246.382 3.092 10 30 BGEERN C[Si](C)(C)C#CC1SCCCS1 ZINC000195895630 347706451 /nfs/dbraw/zinc/70/64/51/347706451.db2.gz YKXUAWUCHMMFMO-UHFFFAOYSA-N 0 0 216.447 3.063 10 30 BGEERN CC(C)(C)[Si](C)(C)[C@H](O)C#C[Si](C)(C)C ZINC000195939768 353849503 /nfs/dbraw/zinc/84/95/03/353849503.db2.gz RNBKYMVETLYQLJ-NSHDSACASA-N 0 0 242.511 3.276 10 30 BGEERN CC(C)(C)[Si](C)(C)[C@@H](O)C#C[Si](C)(C)C ZINC000195939772 353849504 /nfs/dbraw/zinc/84/95/04/353849504.db2.gz RNBKYMVETLYQLJ-LLVKDONJSA-N 0 0 242.511 3.276 10 30 BGEERN CCc1sc(C)nc1C#C[Si](C)(C)C ZINC000195960251 172129101 /nfs/dbraw/zinc/12/91/01/172129101.db2.gz CAHFXTYMIUHBNJ-UHFFFAOYSA-N 0 0 223.417 3.243 10 30 BGEERN CCc1ccccc1C#C[Si](C)(C)C ZINC000195964237 353852519 /nfs/dbraw/zinc/85/25/19/353852519.db2.gz NYFPAGHUQRIQDX-UHFFFAOYSA-N 0 0 202.373 3.478 10 30 BGEERN C[Si](C)(C)C#CC(=O)/C=C/c1cccs1 ZINC000195981050 347747847 /nfs/dbraw/zinc/74/78/47/347747847.db2.gz ARUOCPJGHPPOIE-VOTSOKGWSA-N 0 0 234.396 3.211 10 30 BGEERN CCCCc1ccc2occ(C#N)c(=O)c2c1 ZINC000195995615 347748609 /nfs/dbraw/zinc/74/86/09/347748609.db2.gz UXGUBAGVZCITKL-UHFFFAOYSA-N 0 0 227.263 3.007 10 30 BGEERN C[Si](C)(C)C#CCCCCCCCO ZINC000196035663 347768838 /nfs/dbraw/zinc/76/88/38/347768838.db2.gz BPIAGMPDNZZSQZ-UHFFFAOYSA-N 0 0 212.409 3.200 10 30 BGEERN CCc1cc(N)ccc1C#C[Si](C)(C)C ZINC000196054827 171760713 /nfs/dbraw/zinc/76/07/13/171760713.db2.gz IZMPXJGNBPVJRJ-UHFFFAOYSA-N 0 0 217.388 3.060 10 30 BGEERN C[Si](C)(C)C#C[C@@H](CCO)Cc1ccccc1 ZINC000196066190 347777849 /nfs/dbraw/zinc/77/78/49/347777849.db2.gz OEKFXNUVSUXTSN-OAHLLOKOSA-N 0 0 246.426 3.109 10 30 BGEERN C[Si](C)(C)C#C[C@H](CCO)Cc1ccccc1 ZINC000196066193 347777956 /nfs/dbraw/zinc/77/79/56/347777956.db2.gz OEKFXNUVSUXTSN-HNNXBMFYSA-N 0 0 246.426 3.109 10 30 BGEERN C#CC(OC)(c1ccccc1)c1ccccc1 ZINC000196088531 347786314 /nfs/dbraw/zinc/78/63/14/347786314.db2.gz LOBSJUUOCCEBHE-UHFFFAOYSA-N 0 0 222.287 3.210 10 30 BGEERN C[Si](C)(C)C#Cc1ccc([Si](C)(C)C)cc1 ZINC000196104436 347801031 /nfs/dbraw/zinc/80/10/31/347801031.db2.gz NEJFJOHCESWTBT-UHFFFAOYSA-N 0 0 246.502 3.461 10 30 BGEERN Cc1ccc(C#C[Si](C)(C)C)c([N+](=O)[O-])c1 ZINC000196110905 347801471 /nfs/dbraw/zinc/80/14/71/347801471.db2.gz GYVHXGQCIANAJF-UHFFFAOYSA-N 0 0 233.343 3.132 10 30 BGEERN C#Cc1ccc(NC(=O)C2CCCCC2)cc1 ZINC000196132471 566493897 /nfs/dbraw/zinc/49/38/97/566493897.db2.gz KJUCOERCTFQCGN-UHFFFAOYSA-N 0 0 227.307 3.187 10 30 BGEERN N#Cc1c[nH]cc1-c1cccc(Cl)c1 ZINC000196149349 187396516 /nfs/dbraw/zinc/39/65/16/187396516.db2.gz QWQVNBIBCIHGHX-UHFFFAOYSA-N 0 0 202.644 3.207 10 30 BGEERN C=C(CCC)C(=O)c1ccc(OC)cc1 ZINC000196168414 347816117 /nfs/dbraw/zinc/81/61/17/347816117.db2.gz ISWWAKOVXPHCRA-UHFFFAOYSA-N 0 0 204.269 3.234 10 30 BGEERN C=CC[N@H+]1CCC[C@](C)(c2cccc(OC)c2)C1 ZINC000196173302 347817316 /nfs/dbraw/zinc/81/73/16/347817316.db2.gz VKUGYFLBYVDJFD-INIZCTEOSA-N 0 0 245.366 3.235 10 30 BGEERN C=CC[N@H+]1CCC[C@@](C)(c2cccc(OC)c2)C1 ZINC000196173308 347817418 /nfs/dbraw/zinc/81/74/18/347817418.db2.gz VKUGYFLBYVDJFD-MRXNPFEDSA-N 0 0 245.366 3.235 10 30 BGEERN O=CCCC#Cc1ccc(C(F)(F)F)cc1 ZINC000196177152 347817902 /nfs/dbraw/zinc/81/79/02/347817902.db2.gz YKXNVNNOSLNCOG-UHFFFAOYSA-N 0 0 226.197 3.036 10 30 BGEERN C[Si](C)(C)/C=C/C(=O)c1ccccc1 ZINC000196188831 347818505 /nfs/dbraw/zinc/81/85/05/347818505.db2.gz ABEORSYDQXHEOC-MDZDMXLPSA-N 0 0 204.345 3.303 10 30 BGEERN C[Si](C)(C)C1(CC=O)SCCCS1 ZINC000196191567 347828368 /nfs/dbraw/zinc/82/83/68/347828368.db2.gz DBFOMVJCNICSLH-UHFFFAOYSA-N 0 0 234.462 3.019 10 30 BGEERN N#[N+]C1=C([O-])c2cccc3cccc(c32)C1=O ZINC000196192431 347828378 /nfs/dbraw/zinc/82/83/78/347828378.db2.gz KQEZZPHGQYSBRG-UHFFFAOYSA-O 0 0 223.211 3.116 10 30 BGEERN c1ccc(C[C@H]2O[C@H]2Cc2ccccc2)cc1 ZINC000196225734 347838342 /nfs/dbraw/zinc/83/83/42/347838342.db2.gz VPUBAZYDAOLHNZ-IYBDPMFKSA-N 0 0 224.303 3.239 10 30 BGEERN c1ccc(C[C@H]2O[C@@H]2Cc2ccccc2)cc1 ZINC000196225747 347838310 /nfs/dbraw/zinc/83/83/10/347838310.db2.gz VPUBAZYDAOLHNZ-HZPDHXFCSA-N 0 0 224.303 3.239 10 30 BGEERN C=CCn1cc(SCC#N)c2ccccc21 ZINC000196231673 358943223 /nfs/dbraw/zinc/94/32/23/358943223.db2.gz ZZOMZIIRFFFPAL-UHFFFAOYSA-N 0 0 228.320 3.443 10 30 BGEERN COc1ccc2c(c1)CC[C@H]1CCC(=O)C=C21 ZINC000196249520 347490690 /nfs/dbraw/zinc/49/06/90/347490690.db2.gz PLWAOBDSGAUOMX-JTQLQIEISA-N 0 0 228.291 3.004 10 30 BGEERN COc1ccc2c(c1)CC[C@@H]1CCC(=O)C=C21 ZINC000196249529 347844530 /nfs/dbraw/zinc/84/45/30/347844530.db2.gz PLWAOBDSGAUOMX-SNVBAGLBSA-N 0 0 228.291 3.004 10 30 BGEERN COc1ccccc1Oc1cccc(C#N)c1 ZINC000196274487 347865488 /nfs/dbraw/zinc/86/54/88/347865488.db2.gz KKJQFWFWAQCPAK-UHFFFAOYSA-N 0 0 225.247 3.359 10 30 BGEERN C[Si](C)(C)C#CCc1ccc(F)cc1 ZINC000196312050 136364409 /nfs/dbraw/zinc/36/44/09/136364409.db2.gz ASHKOHHPDTVNPO-UHFFFAOYSA-N 0 0 206.336 3.249 10 30 BGEERN Clc1ccc(C#Cc2ccccn2)cc1 ZINC000196369625 347869656 /nfs/dbraw/zinc/86/96/56/347869656.db2.gz FQEQLLLLCJSLSY-UHFFFAOYSA-N 0 0 213.667 3.135 10 30 BGEERN CCOP(=O)(C#C[Si](C)(C)C)OCC ZINC000196392375 347875021 /nfs/dbraw/zinc/87/50/21/347875021.db2.gz URMXIPWTSVJQSM-UHFFFAOYSA-N 0 0 234.308 3.091 10 30 BGEERN N#Cc1ccc(-c2noc3ccc(C#N)cc32)cc1 ZINC000196423996 487823345 /nfs/dbraw/zinc/82/33/45/487823345.db2.gz DSVUUOQLWRURGG-UHFFFAOYSA-N 0 0 245.241 3.238 10 30 BGEERN C#CCOCc1ccc(Cl)cc1Cl ZINC000196458662 345840730 /nfs/dbraw/zinc/84/07/30/345840730.db2.gz HJBUBTJMBWJPEB-UHFFFAOYSA-N 0 0 215.079 3.143 10 30 BGEERN C=C[C@](O)(C[Si](C)(C)C)c1ccccc1 ZINC000196479705 345841691 /nfs/dbraw/zinc/84/16/91/345841691.db2.gz CPGKVUXFZXUEPF-ZDUSSCGKSA-N 0 0 220.388 3.398 10 30 BGEERN C=C[C@@](O)(C[Si](C)(C)C)c1ccccc1 ZINC000196479717 347904370 /nfs/dbraw/zinc/90/43/70/347904370.db2.gz CPGKVUXFZXUEPF-CYBMUJFWSA-N 0 0 220.388 3.398 10 30 BGEERN COc1cccc(/N=C/c2ccco2)c1 ZINC000196483193 347904291 /nfs/dbraw/zinc/90/42/91/347904291.db2.gz VJYQVQWSSYNXDE-UKTHLTGXSA-N 0 0 201.225 3.039 10 30 BGEERN CCCCCC[C@@H](O)C#C[Si](C)(C)C ZINC000196521990 345841628 /nfs/dbraw/zinc/84/16/28/345841628.db2.gz BKDGCAMDKZUWLX-GFCCVEGCSA-N 0 0 212.409 3.199 10 30 BGEERN C=CC[C@@H](F)[C@@H](O)CSc1ccc(C)cc1 ZINC000196592723 347945880 /nfs/dbraw/zinc/94/58/80/347945880.db2.gz FEIBEAWNWXCOBZ-OLZOCXBDSA-N 0 0 240.343 3.362 10 30 BGEERN C=CC[C@H](F)[C@@H](O)CSc1ccc(C)cc1 ZINC000196592739 347946191 /nfs/dbraw/zinc/94/61/91/347946191.db2.gz FEIBEAWNWXCOBZ-STQMWFEESA-N 0 0 240.343 3.362 10 30 BGEERN C=CCc1ccc(OC)cc1OCCCCC#N ZINC000196654670 347514228 /nfs/dbraw/zinc/51/42/28/347514228.db2.gz OWCLBKMSDOYQKL-UHFFFAOYSA-N 0 0 245.322 3.496 10 30 BGEERN C=CCc1c(OC)cccc1OCCCCC#N ZINC000196654683 347971611 /nfs/dbraw/zinc/97/16/11/347971611.db2.gz SIGCOLQPBYIHPX-UHFFFAOYSA-N 0 0 245.322 3.496 10 30 BGEERN CC(C)(C)/N=C/C(C)(C)Br ZINC000196696434 347990998 /nfs/dbraw/zinc/99/09/98/347990998.db2.gz ZDLXUKRXWYPEIK-UXBLZVDNSA-N 0 0 206.127 3.029 10 30 BGEERN CCCC[C@H](O)C(C)(C)C#C[Si](C)(C)C ZINC000196697185 347991528 /nfs/dbraw/zinc/99/15/28/347991528.db2.gz CIEHIYUERPSZSR-LBPRGKRZSA-N 0 0 226.436 3.445 10 30 BGEERN CCCC[C@@H](O)C(C)(C)C#C[Si](C)(C)C ZINC000196697195 347991235 /nfs/dbraw/zinc/99/12/35/347991235.db2.gz CIEHIYUERPSZSR-GFCCVEGCSA-N 0 0 226.436 3.445 10 30 BGEERN CCCCCCOc1ccc(O)c(C#N)c1 ZINC000196762028 398301884 /nfs/dbraw/zinc/30/18/84/398301884.db2.gz GJAMWCVMWMEXID-UHFFFAOYSA-N 0 0 219.284 3.223 10 30 BGEERN Cc1c(C#N)c(N)sc1Cc1ccccc1 ZINC000196813857 348032429 /nfs/dbraw/zinc/03/24/29/348032429.db2.gz GXSVGZDNFSEYJE-UHFFFAOYSA-N 0 0 228.320 3.101 10 30 BGEERN C[Si](C)(C)C#Cc1cnc(Cl)nc1Cl ZINC000196820838 188304286 /nfs/dbraw/zinc/30/42/86/188304286.db2.gz LNLSIPRZSVZQNG-UHFFFAOYSA-N 0 0 245.185 3.012 10 30 BGEERN N#CC(CCC=O)(c1ccccc1)c1ccccc1 ZINC000196833053 347523213 /nfs/dbraw/zinc/52/32/13/347523213.db2.gz WTIFLMCRJQJWLA-UHFFFAOYSA-N 0 0 249.313 3.475 10 30 BGEERN N#CC1(CCCO)c2ccccc2-c2ccccc21 ZINC000196833068 348037412 /nfs/dbraw/zinc/03/74/12/348037412.db2.gz JDGVONMFOQXKMB-UHFFFAOYSA-N 0 0 249.313 3.249 10 30 BGEERN N#CCc1ccc2c(c1)oc1ccccc1c2=O ZINC000196910827 348053626 /nfs/dbraw/zinc/05/36/26/348053626.db2.gz SWAVLDIJEVJSAM-UHFFFAOYSA-N 0 0 235.242 3.012 10 30 BGEERN C=C[C@H](CCCCC)OC(=O)C(F)(F)F ZINC000196952961 348066196 /nfs/dbraw/zinc/06/61/96/348066196.db2.gz WAFGKSJTIVSIER-MRVPVSSYSA-N 0 0 224.222 3.227 10 30 BGEERN C=C[C@@H](CCCCC)OC(=O)C(F)(F)F ZINC000196952973 348066389 /nfs/dbraw/zinc/06/63/89/348066389.db2.gz WAFGKSJTIVSIER-QMMMGPOBSA-N 0 0 224.222 3.227 10 30 BGEERN C/C(=C\C(=O)c1ccccc1)C(F)(F)F ZINC000197007871 348079333 /nfs/dbraw/zinc/07/93/33/348079333.db2.gz DNXUQMXQCJPJCC-BQYQJAHWSA-N 0 0 214.186 3.378 10 30 BGEERN C=CCN(C)c1ccccc1Br ZINC000197070522 348096344 /nfs/dbraw/zinc/09/63/44/348096344.db2.gz BQLAJNFJTYSNNO-UHFFFAOYSA-N 0 0 226.117 3.071 10 30 BGEERN CCOC(=O)c1cccc(C#C[Si](C)(C)C)c1 ZINC000197156781 398269119 /nfs/dbraw/zinc/26/91/19/398269119.db2.gz MEVWYHJOGPAXDC-UHFFFAOYSA-N 0 0 246.382 3.092 10 30 BGEERN BrC#C/C=C/c1ccccc1 ZINC000197727902 348407569 /nfs/dbraw/zinc/40/75/69/348407569.db2.gz GBABWRQKFJOQAA-XBXARRHUSA-N 0 0 207.070 3.056 10 30 BGEERN CC/N=C(\OCC)c1ccc(CC)cc1 ZINC000197900138 167862642 /nfs/dbraw/zinc/86/26/42/167862642.db2.gz DWQPPNWGQHLHFX-YPKPFQOOSA-N 0 0 205.301 3.052 10 30 BGEERN CCc1cc(C#C[Si](C)(C)C)ccc1N ZINC000197901284 383897002 /nfs/dbraw/zinc/89/70/02/383897002.db2.gz JZUVUBIGSIZYLS-UHFFFAOYSA-N 0 0 217.388 3.060 10 30 BGEERN N#Cc1ccc(-c2cc(C=O)cs2)cc1 ZINC000197931461 584889287 /nfs/dbraw/zinc/88/92/87/584889287.db2.gz JSJINKOBMBZVHL-UHFFFAOYSA-N 0 0 213.261 3.099 10 30 BGEERN COc1ccc(C#C[Si](C)(C)C)cc1C ZINC000197990384 348581965 /nfs/dbraw/zinc/58/19/65/348581965.db2.gz FIPGEZNZLQZYMS-UHFFFAOYSA-N 0 0 218.372 3.233 10 30 BGEERN CC(C)(C)[Si](C)(C)C#CBr ZINC000198029316 348594167 /nfs/dbraw/zinc/59/41/67/348594167.db2.gz QQIQJKNWLOTCJI-UHFFFAOYSA-N 0 0 219.198 3.390 10 30 BGEERN CC(=O)/C=C(\C)c1ccc(Br)cc1 ZINC000198627891 348817265 /nfs/dbraw/zinc/81/72/65/348817265.db2.gz YRYKZNDFPKATAA-BQYQJAHWSA-N 0 0 239.112 3.441 10 30 BGEERN C=CC[C@](C)(C=O)c1ccc(Cl)cc1 ZINC000198856704 347671094 /nfs/dbraw/zinc/67/10/94/347671094.db2.gz NGCOFVYVPDLUCI-GFCCVEGCSA-N 0 0 208.688 3.373 10 30 BGEERN C=CC[C@@](C)(C=O)c1ccc(Cl)cc1 ZINC000198856717 347670754 /nfs/dbraw/zinc/67/07/54/347670754.db2.gz NGCOFVYVPDLUCI-LBPRGKRZSA-N 0 0 208.688 3.373 10 30 BGEERN C=CCOc1cccc(-c2ccnc(Cl)n2)c1 ZINC000198948193 349044518 /nfs/dbraw/zinc/04/45/18/349044518.db2.gz HERBSWJQYZXSDQ-UHFFFAOYSA-N 0 0 246.697 3.362 10 30 BGEERN O=CCSc1ccc(Cl)cc1Cl ZINC000199112117 539012870 /nfs/dbraw/zinc/01/28/70/539012870.db2.gz XYZYZGJVFWYQRD-UHFFFAOYSA-N 0 0 221.108 3.284 10 30 BGEERN N/N=C1\c2ccccc2-c2ccc(Cl)cc21 ZINC000199303643 349184673 /nfs/dbraw/zinc/18/46/73/349184673.db2.gz BBXVKWTWYMJHFV-DTQAZKPQSA-N 0 0 228.682 3.032 10 30 BGEERN O=C(/C=C\c1ccncc1)c1cccs1 ZINC000199598737 640866813 /nfs/dbraw/zinc/86/68/13/640866813.db2.gz ISLCBTXLQDSFPT-ARJAWSKDSA-N 0 0 215.277 3.039 10 30 BGEERN [N-]=[N+]=NC1=C2C(Br)=CN=C2N=CC1 ZINC000199679250 349270092 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INCPKADXSMFLKZ-UHFFFAOYSA-N 0 0 212.705 3.107 10 30 BGEERN C#CCNc1c(Cl)cc(F)cc1Cl ZINC000215565745 371581351 /nfs/dbraw/zinc/58/13/51/371581351.db2.gz DAYWOGWCINAXJE-UHFFFAOYSA-N 0 0 218.058 3.178 10 30 BGEERN CCCSc1cc(C#N)cc(Cl)n1 ZINC000215566991 371581594 /nfs/dbraw/zinc/58/15/94/371581594.db2.gz HCYPAXDLIOGYDH-UHFFFAOYSA-N 0 0 212.705 3.109 10 30 BGEERN N#CCNc1c(Cl)cc(F)cc1Cl ZINC000215573472 371582829 /nfs/dbraw/zinc/58/28/29/371582829.db2.gz PJIIFKDSDOEGBZ-UHFFFAOYSA-N 0 0 219.046 3.068 10 30 BGEERN N#CCCNc1c(Cl)cc(F)cc1Cl ZINC000215581966 349899261 /nfs/dbraw/zinc/89/92/61/349899261.db2.gz GVACSNAYKJYYFM-UHFFFAOYSA-N 0 0 233.073 3.458 10 30 BGEERN CN(C)/C=C(/C(=O)C(C)(C)C)c1ccccc1 ZINC000215624878 349904351 /nfs/dbraw/zinc/90/43/51/349904351.db2.gz IYBBHRAUBZWLAB-ACCUITESSA-N 0 0 231.339 3.204 10 30 BGEERN N#Cc1cccc(/C=C/c2ccncc2)c1 ZINC000215638053 344130201 /nfs/dbraw/zinc/13/02/01/344130201.db2.gz ZKKUXBPNDJEHHH-SNAWJCMRSA-N 0 0 206.248 3.124 10 30 BGEERN O=C[C@@]1(c2coc3ccccc32)C=CCC(=O)C1 ZINC000215733239 136277632 /nfs/dbraw/zinc/27/76/32/136277632.db2.gz UEBRAFJNGRPTPH-OAHLLOKOSA-N 0 0 240.258 3.271 10 30 BGEERN O=C[C@]1(c2coc3ccccc32)C=CCC(=O)C1 ZINC000215733289 136277707 /nfs/dbraw/zinc/27/77/07/136277707.db2.gz UEBRAFJNGRPTPH-HNNXBMFYSA-N 0 0 240.258 3.271 10 30 BGEERN N#CC1(c2cccnc2Cl)CCCC1 ZINC000215803447 345849282 /nfs/dbraw/zinc/84/92/82/345849282.db2.gz BSXCUEYMMUEETB-UHFFFAOYSA-N 0 0 206.676 3.070 10 30 BGEERN CCC(=N)Nc1c(F)cc(F)cc1Cl ZINC000215830065 371640062 /nfs/dbraw/zinc/64/00/62/371640062.db2.gz XMMWFOOGRBLSMI-UHFFFAOYSA-N 0 0 218.634 3.017 10 30 BGEERN C=C1[C@H]2C[C@H]2[C@]2(C)Cc3occ(C)c3[C@H](O)[C@H]12 ZINC000215942775 188052217 /nfs/dbraw/zinc/05/22/17/188052217.db2.gz XRDJYSVGPBJZSG-DKBJSJLHSA-N 0 0 230.307 3.006 10 30 BGEERN CC[C@@H]1O[C@@H]1[C@@]1(C)Nc2ccccc2S1 ZINC000215956381 171153391 /nfs/dbraw/zinc/15/33/91/171153391.db2.gz DWJHEKKLHXKXTG-DLOVCJGASA-N 0 0 221.325 3.098 10 30 BGEERN CC[C@H]1O[C@@H]1[C@@]1(C)Nc2ccccc2S1 ZINC000215956429 171683799 /nfs/dbraw/zinc/68/37/99/171683799.db2.gz DWJHEKKLHXKXTG-USWWRNFRSA-N 0 0 221.325 3.098 10 30 BGEERN CC[C@@H]1O[C@H]1[C@@]1(C)Nc2ccccc2S1 ZINC000215956480 171153093 /nfs/dbraw/zinc/15/30/93/171153093.db2.gz DWJHEKKLHXKXTG-WCQGTBRESA-N 0 0 221.325 3.098 10 30 BGEERN CC[C@H]1O[C@H]1[C@@]1(C)Nc2ccccc2S1 ZINC000215956525 171684183 /nfs/dbraw/zinc/68/41/83/171684183.db2.gz DWJHEKKLHXKXTG-JLLWLGSASA-N 0 0 221.325 3.098 10 30 BGEERN CC(/N=N\c1nc2ccccc2s1)=N/O ZINC000215968253 188178266 /nfs/dbraw/zinc/17/82/66/188178266.db2.gz DGDGKVHGYVTVRT-OJRGXSJSSA-N 0 0 220.257 3.188 10 30 BGEERN CC(/N=N/c1nc2ccccc2s1)=N/O ZINC000215968300 188178099 /nfs/dbraw/zinc/17/80/99/188178099.db2.gz DGDGKVHGYVTVRT-IJWOTMLSSA-N 0 0 220.257 3.188 10 30 BGEERN COC(=O)c1ccc(/C=N\c2ccccc2)cc1 ZINC000216031624 385857600 /nfs/dbraw/zinc/85/76/00/385857600.db2.gz LUQFLQBIMGTTCL-WJDWOHSUSA-N 0 0 239.274 3.224 10 30 BGEERN C=CCOc1ccc2c(c1C(C)(C)C)CCO2 ZINC000216071793 355780057 /nfs/dbraw/zinc/78/00/57/355780057.db2.gz SIYATYYUYDKCSL-UHFFFAOYSA-N 0 0 232.323 3.484 10 30 BGEERN C#C[C@@H](CCC)c1ccc(OC)c(OC)c1 ZINC000216080975 166212624 /nfs/dbraw/zinc/21/26/24/166212624.db2.gz YPGJUBRUCHPTMZ-NSHDSACASA-N 0 0 218.296 3.221 10 30 BGEERN C#C[C@H](CCC)c1ccc(OC)c(OC)c1 ZINC000216081020 166218515 /nfs/dbraw/zinc/21/85/15/166218515.db2.gz YPGJUBRUCHPTMZ-LLVKDONJSA-N 0 0 218.296 3.221 10 30 BGEERN Cc1ccc2c(c1)[C@@H](C)C[C@@H]1CC(=O)C=CN21 ZINC000216209239 349987534 /nfs/dbraw/zinc/98/75/34/349987534.db2.gz UYTCUBSJUUEDQT-NWDGAFQWSA-N 0 0 227.307 3.164 10 30 BGEERN O/N=C1/c2ccccc2-c2cccc(F)c21 ZINC000216263119 349989833 /nfs/dbraw/zinc/98/98/33/349989833.db2.gz VVGDFDOLIFXRHZ-SQFISAMPSA-N 0 0 213.211 3.033 10 30 BGEERN Cc1ccc(Br)c(CC#N)c1C ZINC000216301615 371736865 /nfs/dbraw/zinc/73/68/65/371736865.db2.gz VXWGTZCBBVBOMU-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN Cc1ccc(Br)c(C)c1CC#N ZINC000216301689 371739773 /nfs/dbraw/zinc/73/97/73/371739773.db2.gz VVBAXQOTXJWTIC-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN Cc1cc(Br)cc(CC#N)c1C ZINC000216301755 349993606 /nfs/dbraw/zinc/99/36/06/349993606.db2.gz FVBUIFOCXXDFLI-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN Cc1cc(Br)c(C)c(CC#N)c1 ZINC000216302399 371739288 /nfs/dbraw/zinc/73/92/88/371739288.db2.gz MFFFMLDJCYRZMW-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN Cc1cc(CC#N)c(C)cc1Br ZINC000216302532 355965670 /nfs/dbraw/zinc/96/56/70/355965670.db2.gz DLUYTZGUDIWXCN-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN Cc1cc(C)c(CC#N)c(Br)c1 ZINC000216302599 371739989 /nfs/dbraw/zinc/73/99/89/371739989.db2.gz AFNFRQHGPVTFNA-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN Cc1cc(C)c(Br)c(CC#N)c1 ZINC000216302651 371740402 /nfs/dbraw/zinc/74/04/02/371740402.db2.gz AZSONQSRNVHRLD-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN Cc1cc(C)c(CC#N)cc1Br ZINC000216302719 371739209 /nfs/dbraw/zinc/73/92/09/371739209.db2.gz NOZDYPAMKQZVAP-UHFFFAOYSA-N 0 0 224.101 3.132 10 30 BGEERN O=CCc1ccc(Cc2ccccc2)cc1 ZINC000216389089 343121281 /nfs/dbraw/zinc/12/12/81/343121281.db2.gz JUPYOXKMZPIHOG-UHFFFAOYSA-N 0 0 210.276 3.019 10 30 BGEERN C[Si](C)(C)C#Cc1ccc(N)cc1Cl ZINC000216514482 342828817 /nfs/dbraw/zinc/82/88/17/342828817.db2.gz WAZWFIOLSVFUSU-UHFFFAOYSA-N 0 0 223.779 3.151 10 30 BGEERN N#CCc1c(Cl)cc(N)cc1C(F)(F)F ZINC000216518528 349909877 /nfs/dbraw/zinc/90/98/77/349909877.db2.gz WKZBIUOZDJXUME-UHFFFAOYSA-N 0 0 234.608 3.007 10 30 BGEERN O/N=C1/c2ccccc2CCC12CCCC2 ZINC000216573629 350005434 /nfs/dbraw/zinc/00/54/34/350005434.db2.gz BWJQRNPSRIIPCS-SQFISAMPSA-N 0 0 215.296 3.372 10 30 BGEERN N#CC1(c2ccc(F)nc2)CCC(F)(F)CC1 ZINC000217347309 350050092 /nfs/dbraw/zinc/05/00/92/350050092.db2.gz PRZHIPLSSQHIDW-UHFFFAOYSA-N 0 0 240.228 3.191 10 30 BGEERN CC(C)(C)Sc1ccc(C#N)c(C#N)c1 ZINC000217347324 344191124 /nfs/dbraw/zinc/19/11/24/344191124.db2.gz MJEKVEOTULGSAG-UHFFFAOYSA-N 0 0 216.309 3.321 10 30 BGEERN C=C(OCC)c1ccc([C@H](C#N)CC2CC2)cn1 ZINC000217348542 350050657 /nfs/dbraw/zinc/05/06/57/350050657.db2.gz FTVYPRQTQQRHJB-AWEZNQCLSA-N 0 0 242.322 3.496 10 30 BGEERN C=C(OCC)c1ccc([C@@H](C#N)CC2CC2)cn1 ZINC000217348624 350050524 /nfs/dbraw/zinc/05/05/24/350050524.db2.gz FTVYPRQTQQRHJB-CQSZACIVSA-N 0 0 242.322 3.496 10 30 BGEERN N#C[C@H](c1ccc(C(F)(F)F)nc1)C1CC1 ZINC000217349327 350050280 /nfs/dbraw/zinc/05/02/80/350050280.db2.gz DGOUEJXKUIZTGA-VIFPVBQESA-N 0 0 226.201 3.118 10 30 BGEERN N#C[C@@H](c1ccc(C(F)(F)F)nc1)C1CC1 ZINC000217349390 350050586 /nfs/dbraw/zinc/05/05/86/350050586.db2.gz DGOUEJXKUIZTGA-SECBINFHSA-N 0 0 226.201 3.118 10 30 BGEERN CC(=O)/C=C\c1sc(Cl)nc1Cl ZINC000217399467 345027169 /nfs/dbraw/zinc/02/71/69/345027169.db2.gz GQCKYFNLQRXDLT-IHWYPQMZSA-N 0 0 222.096 3.052 10 30 BGEERN Cc1c(Cl)cc(Br)cc1CC#N ZINC000217471817 371960024 /nfs/dbraw/zinc/96/00/24/371960024.db2.gz CGMNYZSJIYUPRU-UHFFFAOYSA-N 0 0 244.519 3.477 10 30 BGEERN Cc1cc(Cl)c(Br)cc1CC#N ZINC000217471938 371960088 /nfs/dbraw/zinc/96/00/88/371960088.db2.gz MIYHGRREABUROF-UHFFFAOYSA-N 0 0 244.519 3.477 10 30 BGEERN N#CCc1cc(Br)cc(F)c1Cl ZINC000217616874 398321902 /nfs/dbraw/zinc/32/19/02/398321902.db2.gz RUMWUOUNQZIKHS-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#CCc1cc(Br)c(Cl)cc1F ZINC000217616977 357263054 /nfs/dbraw/zinc/26/30/54/357263054.db2.gz ZWYLSHRFUNDXGM-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#CCc1c(F)cc(Cl)cc1Br ZINC000217617097 398322015 /nfs/dbraw/zinc/32/20/15/398322015.db2.gz UGSZQTLRHCFNPQ-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN C/C(=N\O)c1cccc2c1Cc1ccccc1-2 ZINC000217688304 350069050 /nfs/dbraw/zinc/06/90/50/350069050.db2.gz LFIYTDFOTNRHHS-MHWRWJLKSA-N 0 0 223.275 3.456 10 30 BGEERN C/C(=N/O)c1cccc2c1Cc1ccccc1-2 ZINC000217688376 350069005 /nfs/dbraw/zinc/06/90/05/350069005.db2.gz LFIYTDFOTNRHHS-YBEGLDIGSA-N 0 0 223.275 3.456 10 30 BGEERN Fc1ccc(C(F)(F)CCS)cc1 ZINC000217748594 350071243 /nfs/dbraw/zinc/07/12/43/350071243.db2.gz TVNYMEHVRBEXAT-UHFFFAOYSA-N 0 0 206.232 3.237 10 30 BGEERN C=CC(=O)c1ccc2cc(OC)ccc2c1 ZINC000217751637 372006566 /nfs/dbraw/zinc/00/65/66/372006566.db2.gz HWOKFNPWAUZJOM-UHFFFAOYSA-N 0 0 212.248 3.217 10 30 BGEERN C=C1CCCc2cc(NC(C)=O)c(C)cc21 ZINC000217863158 344403844 /nfs/dbraw/zinc/40/38/44/344403844.db2.gz NMMZNDMMJTUVRE-UHFFFAOYSA-N 0 0 215.296 3.303 10 30 BGEERN C=CCOc1cccc2c(O)cccc12 ZINC000218028754 372049386 /nfs/dbraw/zinc/04/93/86/372049386.db2.gz YYGVQCYCHIVFPF-UHFFFAOYSA-N 0 0 200.237 3.110 10 30 BGEERN N#CC1(c2cc(C(F)(F)F)ccn2)CCC1 ZINC000218360416 345850669 /nfs/dbraw/zinc/85/06/69/345850669.db2.gz AKMIPAGTCWWKFL-UHFFFAOYSA-N 0 0 226.201 3.046 10 30 BGEERN O=CC1(c2cccc(C(F)(F)F)c2)CCC1 ZINC000218386456 345851430 /nfs/dbraw/zinc/85/14/30/345851430.db2.gz QPSPMAYOBNIRES-UHFFFAOYSA-N 0 0 228.213 3.326 10 30 BGEERN N#CC1(c2nc3ccc(F)cc3s2)CCC1 ZINC000218410741 350092372 /nfs/dbraw/zinc/09/23/72/350092372.db2.gz GTFZKIQKLZBKKP-UHFFFAOYSA-N 0 0 232.283 3.381 10 30 BGEERN N#CC1(c2ccnc(C(F)(F)F)c2)CCC1 ZINC000218415084 342899099 /nfs/dbraw/zinc/89/90/99/342899099.db2.gz NLDIHVMDFADBHZ-UHFFFAOYSA-N 0 0 226.201 3.046 10 30 BGEERN Cc1cc2nc(Cl)ccc2cc1C#N ZINC000218467644 352567891 /nfs/dbraw/zinc/56/78/91/352567891.db2.gz ALPDNBICKJRDEN-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN Cc1c(C#N)ccc2cc(Cl)ncc12 ZINC000218476156 345851235 /nfs/dbraw/zinc/85/12/35/345851235.db2.gz AQUKCJHHTIUBON-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN CC(C)Nc1ncc(-c2ccccc2)cc1C#N ZINC000218490741 345851806 /nfs/dbraw/zinc/85/18/06/345851806.db2.gz WLJKKINOJHRSJV-UHFFFAOYSA-N 0 0 237.306 3.441 10 30 BGEERN Cc1cccc(C(=O)/C=C\c2ccco2)c1 ZINC000219220557 363133409 /nfs/dbraw/zinc/13/34/09/363133409.db2.gz FAPPVPVFLYKMKT-FPLPWBNLSA-N 0 0 212.248 3.484 10 30 BGEERN C=C[C@@H](C)Nc1ccc(Br)cc1 ZINC000219359899 342860601 /nfs/dbraw/zinc/86/06/01/342860601.db2.gz LLOBKXVHKKQFGG-MRVPVSSYSA-N 0 0 226.117 3.436 10 30 BGEERN C=C[C@H](C)Nc1ccc(Br)cc1 ZINC000219359970 342860603 /nfs/dbraw/zinc/86/06/03/342860603.db2.gz LLOBKXVHKKQFGG-QMMMGPOBSA-N 0 0 226.117 3.436 10 30 BGEERN O=C(/C=C/Cl)c1cccc(Cl)c1 ZINC000219920088 350148846 /nfs/dbraw/zinc/14/88/46/350148846.db2.gz TZWDEYPLJIXEGA-SNAWJCMRSA-N 0 0 201.052 3.275 10 30 BGEERN C=C(c1ccc([N+](=O)[O-])cc1)C(F)(F)F ZINC000219950003 350152402 /nfs/dbraw/zinc/15/24/02/350152402.db2.gz OYCRPEWFKZSLFC-UHFFFAOYSA-N 0 0 217.146 3.170 10 30 BGEERN C=C(c1ccc(C(C)=O)cc1)C(F)(F)F ZINC000219950378 345860062 /nfs/dbraw/zinc/86/00/62/345860062.db2.gz CXRWKHYXSLGSDX-UHFFFAOYSA-N 0 0 214.186 3.465 10 30 BGEERN CC#CCC(=O)c1cccc(Cl)c1C ZINC000220253681 344125460 /nfs/dbraw/zinc/12/54/60/344125460.db2.gz GPCDUYIGGCVCSK-UHFFFAOYSA-N 0 0 206.672 3.245 10 30 BGEERN CC1(C)CC(C)(C)c2cc(C#N)c(C#N)cc21 ZINC000220350324 344325877 /nfs/dbraw/zinc/32/58/77/344325877.db2.gz ZGXAGTUWQRCZEB-UHFFFAOYSA-N 0 0 224.307 3.389 10 30 BGEERN CC#CC[C@@H](O)c1cccc(Cl)c1C ZINC000220546198 350175089 /nfs/dbraw/zinc/17/50/89/350175089.db2.gz JMXKAUMRYIDWOM-GFCCVEGCSA-N 0 0 208.688 3.095 10 30 BGEERN CC#CC[C@H](O)c1cccc(Cl)c1C ZINC000220546259 344548460 /nfs/dbraw/zinc/54/84/60/344548460.db2.gz JMXKAUMRYIDWOM-LBPRGKRZSA-N 0 0 208.688 3.095 10 30 BGEERN C=C(C)Cc1cc(Br)ccc1O ZINC000220793766 344582890 /nfs/dbraw/zinc/58/28/90/344582890.db2.gz GUCJJEZSUWJIMA-UHFFFAOYSA-N 0 0 227.101 3.273 10 30 BGEERN Cc1cccc(C#N)c1NCc1ccccc1 ZINC000220983852 344654987 /nfs/dbraw/zinc/65/49/87/344654987.db2.gz XUWLULVKFXLUGH-UHFFFAOYSA-N 0 0 222.291 3.479 10 30 BGEERN CC1=C(c2ccc(C#N)cc2)[C@H](CC=O)CC1 ZINC000221219499 350201195 /nfs/dbraw/zinc/20/11/95/350201195.db2.gz HIVVNCUZZRGOQG-AWEZNQCLSA-N 0 0 225.291 3.331 10 30 BGEERN CC1=C(c2ccc(C#N)cc2)[C@@H](CC=O)CC1 ZINC000221219555 350201814 /nfs/dbraw/zinc/20/18/14/350201814.db2.gz HIVVNCUZZRGOQG-CQSZACIVSA-N 0 0 225.291 3.331 10 30 BGEERN C=CC1(c2cncc(Br)c2)CC1 ZINC000221315497 344728483 /nfs/dbraw/zinc/72/84/83/344728483.db2.gz QVHVPZBJMAGQCE-UHFFFAOYSA-N 0 0 224.101 3.062 10 30 BGEERN C=C(C)c1cc(NC(C)=O)c(OC)cc1Cl ZINC000222052780 350012471 /nfs/dbraw/zinc/01/24/71/350012471.db2.gz CEFUUDDJWYTUIW-UHFFFAOYSA-N 0 0 239.702 3.340 10 30 BGEERN C[C@@H]1CC[C@@](C#N)(NCc2ccccc2)[C@@H](C)C1 ZINC000222201364 386144349 /nfs/dbraw/zinc/14/43/49/386144349.db2.gz FIGGQLYVANBCCK-YCPHGPKFSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1CC[C@](C#N)(NCc2ccccc2)[C@@H](C)C1 ZINC000222201478 386145011 /nfs/dbraw/zinc/14/50/11/386145011.db2.gz FIGGQLYVANBCCK-IJEWVQPXSA-N 0 0 242.366 3.495 10 30 BGEERN COc1ccc(N(CC#N)c2ccccc2)cc1 ZINC000222344960 490247172 /nfs/dbraw/zinc/24/71/72/490247172.db2.gz MVVYLEDALCYPEF-UHFFFAOYSA-N 0 0 238.290 3.357 10 30 BGEERN N#Cc1ccc(Cl)c(-c2ccccn2)c1 ZINC000222967951 187666164 /nfs/dbraw/zinc/66/61/64/187666164.db2.gz REMCHCBLRJFMAH-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN C=C(C)C1(C(=O)OCc2ccccc2)CC1 ZINC000222974223 353037720 /nfs/dbraw/zinc/03/77/20/353037720.db2.gz RHLFDMNUJRXFOO-UHFFFAOYSA-N 0 0 216.280 3.086 10 30 BGEERN FC(F)(F)C(F)(c1ccncc1)C(F)(F)F ZINC000223469075 355930688 /nfs/dbraw/zinc/93/06/88/355930688.db2.gz LFFUQNVLFWBAMJ-UHFFFAOYSA-N 0 0 247.113 3.371 10 30 BGEERN O=CCC/C=C1\C[C@H]2C[C@@H]1[C@@H]1CCC[C@H]21 ZINC000223496483 350278229 /nfs/dbraw/zinc/27/82/29/350278229.db2.gz WFEISWUNAJPLRX-GTVZXOINSA-N 0 0 204.313 3.348 10 30 BGEERN O=CCC/C=C1\C[C@H]2C[C@@H]1[C@H]1CCC[C@H]21 ZINC000223496533 398275399 /nfs/dbraw/zinc/27/53/99/398275399.db2.gz WFEISWUNAJPLRX-PQEIBJDWSA-N 0 0 204.313 3.348 10 30 BGEERN O=CCC/C=C1\C[C@H]2C[C@@H]1[C@H]1CCC[C@@H]21 ZINC000223496593 350277662 /nfs/dbraw/zinc/27/76/62/350277662.db2.gz WFEISWUNAJPLRX-WFCMINHPSA-N 0 0 204.313 3.348 10 30 BGEERN C/C=C/C(=O)c1ccccc1Br ZINC000223620553 356980068 /nfs/dbraw/zinc/98/00/68/356980068.db2.gz ADUDDLZWSXWTTN-GORDUTHDSA-N 0 0 225.085 3.208 10 30 BGEERN CCOC(=O)c1cc(C#N)c(Cl)cc1Cl ZINC000223848758 357118322 /nfs/dbraw/zinc/11/83/22/357118322.db2.gz TZLOMUWMCJHBKT-UHFFFAOYSA-N 0 0 244.077 3.042 10 30 BGEERN C=C[C@@H](CC)CP(=O)(OCC)OCC ZINC000223891209 398275391 /nfs/dbraw/zinc/27/53/91/398275391.db2.gz XKATZNOLBYGCRR-JTQLQIEISA-N 0 0 220.249 3.465 10 30 BGEERN CCc1ccc(CNc2ncccc2C#N)cc1 ZINC000223978891 387504821 /nfs/dbraw/zinc/50/48/21/387504821.db2.gz XHVPAZRQJGULFX-UHFFFAOYSA-N 0 0 237.306 3.128 10 30 BGEERN CCc1ccc(CNc2ccc(C#N)cn2)cc1 ZINC000223979211 384142951 /nfs/dbraw/zinc/14/29/51/384142951.db2.gz YQXDEMBVGKEHRF-UHFFFAOYSA-N 0 0 237.306 3.128 10 30 BGEERN CC1CCC(/N=C\c2ccccc2O)CC1 ZINC000224066276 640597248 /nfs/dbraw/zinc/59/72/48/640597248.db2.gz XSYXDYAKXJZNON-GDNBJRDFSA-N 0 0 217.312 3.390 10 30 BGEERN FC(F)c1cc(C(F)(F)C(F)(F)F)[nH]n1 ZINC000224308796 358232718 /nfs/dbraw/zinc/23/27/18/358232718.db2.gz USIXHLMNMINXNC-UHFFFAOYSA-N 0 0 236.090 3.001 10 30 BGEERN Cc1ccc(C(=O)/C=C\c2ccco2)o1 ZINC000224352015 343020865 /nfs/dbraw/zinc/02/08/65/343020865.db2.gz VOVSMCPXDADFRC-WAYWQWQTSA-N 0 0 202.209 3.077 10 30 BGEERN C[C@@H](C#N)Oc1ccccc1-c1ccccn1 ZINC000224465266 491097431 /nfs/dbraw/zinc/09/74/31/491097431.db2.gz SBGROXKVWRSZJZ-NSHDSACASA-N 0 0 224.263 3.039 10 30 BGEERN C[C@H](C#N)Oc1ccccc1-c1ccccn1 ZINC000224465314 491097420 /nfs/dbraw/zinc/09/74/20/491097420.db2.gz SBGROXKVWRSZJZ-LLVKDONJSA-N 0 0 224.263 3.039 10 30 BGEERN C[C@@H](C#N)Oc1ccccc1-c1ccncc1 ZINC000224465381 491097437 /nfs/dbraw/zinc/09/74/37/491097437.db2.gz IRPFTELOJQPVHE-NSHDSACASA-N 0 0 224.263 3.039 10 30 BGEERN C[C@H](C#N)Oc1ccccc1-c1ccncc1 ZINC000224465431 491097430 /nfs/dbraw/zinc/09/74/30/491097430.db2.gz IRPFTELOJQPVHE-LLVKDONJSA-N 0 0 224.263 3.039 10 30 BGEERN N#Cc1ccc2c(C(=O)c3ccccc3)c[nH]c2c1 ZINC000224897539 363872131 /nfs/dbraw/zinc/87/21/31/363872131.db2.gz DBCGBKCGXLKDNI-UHFFFAOYSA-N 0 0 246.269 3.271 10 30 BGEERN CC#Cc1ccc(-c2ccc(O)cc2)cc1 ZINC000225226876 368417377 /nfs/dbraw/zinc/41/73/77/368417377.db2.gz OOVKMKBQSMQWAX-UHFFFAOYSA-N 0 0 208.260 3.431 10 30 BGEERN O=C(/C=C(\F)C(F)(F)F)c1ccccc1 ZINC000225246973 368418353 /nfs/dbraw/zinc/41/83/53/368418353.db2.gz JJMMYOZRXWAKMW-TWGQIWQCSA-N 0 0 218.149 3.285 10 30 BGEERN [O-]/[N+](=C\c1ccc2ccccc2n1)c1ccccc1 ZINC000225286236 369623994 /nfs/dbraw/zinc/62/39/94/369623994.db2.gz YDWYQXPZRNBKEG-PDGQHHTCSA-N 0 0 249.293 3.387 10 30 BGEERN C#CCCCCc1ccc(OC)cc1C ZINC000225381275 345145857 /nfs/dbraw/zinc/14/58/57/345145857.db2.gz NHKYPGFAJYXVNQ-UHFFFAOYSA-N 0 0 202.297 3.350 10 30 BGEERN COc1ccc(/C=[N+](\[O-])c2ccccc2C)cc1 ZINC000225389144 370474743 /nfs/dbraw/zinc/47/47/43/370474743.db2.gz BMIGHRRUMAAFLS-WJDWOHSUSA-N 0 0 242.298 3.156 10 30 BGEERN Cc1ccccc1/[N+]([O-])=C/c1cccs1 ZINC000225400066 370527709 /nfs/dbraw/zinc/52/77/09/370527709.db2.gz PKFFTXZMQXRQJC-LCYFTJDESA-N 0 0 218.301 3.209 10 30 BGEERN [O-]/[N+](=C\c1ccco1)c1ccc(Cl)cc1 ZINC000225402767 370548674 /nfs/dbraw/zinc/54/86/74/370548674.db2.gz VYIVGKMLWORVJA-JYRVWZFOSA-N 0 0 222.651 3.085 10 30 BGEERN Cc1ccc(/C=[N+](\[O-])c2ccccc2)cc1 ZINC000225421507 370608672 /nfs/dbraw/zinc/60/86/72/370608672.db2.gz VFVHLGXHMCLQOA-PTNGSMBKSA-N 0 0 212.272 3.147 10 30 BGEERN Cc1ccccc1/[N+]([O-])=C\c1cccs1 ZINC000225422262 370608632 /nfs/dbraw/zinc/60/86/32/370608632.db2.gz PKFFTXZMQXRQJC-UKTHLTGXSA-N 0 0 218.301 3.209 10 30 BGEERN Cc1ccc(/C=[N+](\[O-])c2ccccc2C)cc1 ZINC000225429146 370614650 /nfs/dbraw/zinc/61/46/50/370614650.db2.gz KWYAQLIHKUVTRL-WJDWOHSUSA-N 0 0 226.299 3.456 10 30 BGEERN Cc1ccccc1/[N+]([O-])=C/c1ccccc1 ZINC000225429264 370614363 /nfs/dbraw/zinc/61/43/63/370614363.db2.gz LBPXPVIBWONWKW-PTNGSMBKSA-N 0 0 212.272 3.147 10 30 BGEERN Cc1ccc(/C=[N+](\[O-])c2ccccc2C)o1 ZINC000225520296 371011258 /nfs/dbraw/zinc/01/12/58/371011258.db2.gz PJGAFHUGJUXJLT-ZROIWOOFSA-N 0 0 216.260 3.049 10 30 BGEERN CCCC/N=C/c1cccc2ncccc12 ZINC000225782649 368417669 /nfs/dbraw/zinc/41/76/69/368417669.db2.gz XBRPRQSUDGCKFS-RVDMUPIBSA-N 0 0 212.296 3.454 10 30 BGEERN CCC(=O)c1c(CC)c(CC#N)c2ccccn21 ZINC000225887687 358313169 /nfs/dbraw/zinc/31/31/69/358313169.db2.gz UUELCCOTNIIGRI-UHFFFAOYSA-N 0 0 240.306 3.160 10 30 BGEERN C=CCOCC(C)(C)OCc1ccccc1 ZINC000226039918 368417910 /nfs/dbraw/zinc/41/79/10/368417910.db2.gz URCQDMSZSDDZDU-UHFFFAOYSA-N 0 0 220.312 3.184 10 30 BGEERN N#Cc1cnc2c(ccc3ccccc32)c1 ZINC000226073217 368403568 /nfs/dbraw/zinc/40/35/68/368403568.db2.gz RGHKEQVYLUJPJQ-UHFFFAOYSA-N 0 0 204.232 3.260 10 30 BGEERN FC(F)(F)C(F)(c1cccnc1)C(F)(F)F ZINC000226151202 371613763 /nfs/dbraw/zinc/61/37/63/371613763.db2.gz GEYSHFXXLSAXSC-UHFFFAOYSA-N 0 0 247.113 3.371 10 30 BGEERN C=CCOC(=O)c1cccc(-n2cccc2)c1C ZINC000226244597 188253674 /nfs/dbraw/zinc/25/36/74/188253674.db2.gz BTGGROCUSJUPAS-UHFFFAOYSA-N 0 0 241.290 3.129 10 30 BGEERN C=CCOC(=O)c1ccc(-n2cccc2)c(C)c1 ZINC000226244688 387267717 /nfs/dbraw/zinc/26/77/17/387267717.db2.gz FPJKYXMNCUOUNX-UHFFFAOYSA-N 0 0 241.290 3.129 10 30 BGEERN CCN(CC)c1ccc(-n2cccc2)cc1C#N ZINC000226279958 169803217 /nfs/dbraw/zinc/80/32/17/169803217.db2.gz VPMQMFIHVHLSND-UHFFFAOYSA-N 0 0 239.322 3.195 10 30 BGEERN Cc1ccc(Oc2ccc(C#N)cn2)cc1F ZINC000226418150 385014241 /nfs/dbraw/zinc/01/42/41/385014241.db2.gz CFSVLCRCXWVWEO-UHFFFAOYSA-N 0 0 228.226 3.193 10 30 BGEERN C=C(Cl)COc1ccc(C)c(F)c1 ZINC000226440234 345228507 /nfs/dbraw/zinc/22/85/07/345228507.db2.gz LZJQWGDAAFIOOE-UHFFFAOYSA-N 0 0 200.640 3.265 10 30 BGEERN C#CCOc1nc(Cl)c(Cl)cc1Cl ZINC000226482680 345228514 /nfs/dbraw/zinc/22/85/14/345228514.db2.gz RJERFDCGRFYGPI-UHFFFAOYSA-N 0 0 236.485 3.054 10 30 BGEERN Cc1cnc([C@@H](C)Nc2ccc(C#N)cc2)o1 ZINC000226547137 134366116 /nfs/dbraw/zinc/36/61/16/134366116.db2.gz JDXBRHYSMFXBNK-SNVBAGLBSA-N 0 0 227.267 3.028 10 30 BGEERN Cc1cnc([C@H](C)Nc2ccc(C#N)cc2)o1 ZINC000226547144 134366117 /nfs/dbraw/zinc/36/61/17/134366117.db2.gz JDXBRHYSMFXBNK-JTQLQIEISA-N 0 0 227.267 3.028 10 30 BGEERN Cc1cnc([C@@H](C)Nc2cccc(F)c2C#N)o1 ZINC000226547359 385029713 /nfs/dbraw/zinc/02/97/13/385029713.db2.gz VBKINHIVKODMER-SECBINFHSA-N 0 0 245.257 3.167 10 30 BGEERN Cc1cnc([C@H](C)Nc2cccc(F)c2C#N)o1 ZINC000226547363 385029809 /nfs/dbraw/zinc/02/98/09/385029809.db2.gz VBKINHIVKODMER-VIFPVBQESA-N 0 0 245.257 3.167 10 30 BGEERN CCCCc1noc(-c2ccc(C#N)s2)n1 ZINC000226760528 535118832 /nfs/dbraw/zinc/11/88/32/535118832.db2.gz MAXIMDFAEPNYCM-UHFFFAOYSA-N 0 0 233.296 3.012 10 30 BGEERN CCc1ccc(CNc2ccc(C#N)nc2)cc1 ZINC000226798882 385055504 /nfs/dbraw/zinc/05/55/04/385055504.db2.gz RJIOPXTZDKDEFT-UHFFFAOYSA-N 0 0 237.306 3.128 10 30 BGEERN CC[C@@H]1C[C@@H]1Nc1ccc(Cl)cc1C#N ZINC000227011564 171124780 /nfs/dbraw/zinc/12/47/80/171124780.db2.gz ITPYZPWDICTLCG-PELKAZGASA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@H]1C[C@@H]1Nc1ccc(Cl)cc1C#N ZINC000227011572 388356388 /nfs/dbraw/zinc/35/63/88/388356388.db2.gz ITPYZPWDICTLCG-UFBFGSQYSA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@@H]1C[C@H]1Nc1ccc(Cl)cc1C#N ZINC000227011578 171141937 /nfs/dbraw/zinc/14/19/37/171141937.db2.gz ITPYZPWDICTLCG-PRHODGIISA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@H]1C[C@H]1Nc1ccc(Cl)cc1C#N ZINC000227011586 388357596 /nfs/dbraw/zinc/35/75/96/388357596.db2.gz ITPYZPWDICTLCG-QPUJVOFHSA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@@H]1C[C@@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000227011601 171122646 /nfs/dbraw/zinc/12/26/46/171122646.db2.gz CMIRITFMAJYIAQ-PELKAZGASA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@H]1C[C@@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000227011609 388358014 /nfs/dbraw/zinc/35/80/14/388358014.db2.gz CMIRITFMAJYIAQ-UFBFGSQYSA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@@H]1C[C@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000227011613 171142663 /nfs/dbraw/zinc/14/26/63/171142663.db2.gz CMIRITFMAJYIAQ-PRHODGIISA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@H]1C[C@H]1Nc1ccc(C#N)c(Cl)c1 ZINC000227011622 388356089 /nfs/dbraw/zinc/35/60/89/388356089.db2.gz CMIRITFMAJYIAQ-QPUJVOFHSA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@@H]1C[C@@H]1Nc1c(F)cc(C#N)cc1F ZINC000227013862 171123701 /nfs/dbraw/zinc/12/37/01/171123701.db2.gz BOFJXVGSSIOIMP-KCJUWKMLSA-N 0 0 222.238 3.047 10 30 BGEERN CC[C@H]1C[C@@H]1Nc1c(F)cc(C#N)cc1F ZINC000227013873 171677162 /nfs/dbraw/zinc/67/71/62/171677162.db2.gz BOFJXVGSSIOIMP-KWQFWETISA-N 0 0 222.238 3.047 10 30 BGEERN CC[C@@H]1C[C@H]1Nc1c(F)cc(C#N)cc1F ZINC000227013882 171142706 /nfs/dbraw/zinc/14/27/06/171142706.db2.gz BOFJXVGSSIOIMP-LDYMZIIASA-N 0 0 222.238 3.047 10 30 BGEERN CC[C@H]1C[C@H]1Nc1c(F)cc(C#N)cc1F ZINC000227013888 388357474 /nfs/dbraw/zinc/35/74/74/388357474.db2.gz BOFJXVGSSIOIMP-GZMMTYOYSA-N 0 0 222.238 3.047 10 30 BGEERN C[C@@H]1CC[C@@H](C)[C@](C#N)(NCc2ccccc2)C1 ZINC000227047064 371774075 /nfs/dbraw/zinc/77/40/75/371774075.db2.gz ZIONVRIZMFNINQ-FMKPAKJESA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1CC[C@H](C)[C@](C#N)(NCc2ccccc2)C1 ZINC000227047080 371773501 /nfs/dbraw/zinc/77/35/01/371773501.db2.gz ZIONVRIZMFNINQ-YCPHGPKFSA-N 0 0 242.366 3.495 10 30 BGEERN C#CCNc1cccc(NC(=O)OC(C)(C)C)c1 ZINC000227589547 345259894 /nfs/dbraw/zinc/25/98/94/345259894.db2.gz FQUZFLVPMDEIRG-UHFFFAOYSA-N 0 0 246.310 3.079 10 30 BGEERN C#CCNc1ccccc1NC(=O)OC(C)(C)C ZINC000227592747 344564646 /nfs/dbraw/zinc/56/46/46/344564646.db2.gz SARASXGIDRAJKO-UHFFFAOYSA-N 0 0 246.310 3.079 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1cc(C)nc(C)c1C#N ZINC000227594101 385257106 /nfs/dbraw/zinc/25/71/06/385257106.db2.gz LDTPVRWUJXMLOV-YPMHNXCESA-N 0 0 229.327 3.171 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1cc(C)nc(C)c1C#N ZINC000227594104 487481284 /nfs/dbraw/zinc/48/12/84/487481284.db2.gz LDTPVRWUJXMLOV-AAEUAGOBSA-N 0 0 229.327 3.171 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1cc(C)nc(C)c1C#N ZINC000227594109 388367662 /nfs/dbraw/zinc/36/76/62/388367662.db2.gz LDTPVRWUJXMLOV-DGCLKSJQSA-N 0 0 229.327 3.171 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1cc(C)nc(C)c1C#N ZINC000227594113 385249356 /nfs/dbraw/zinc/24/93/56/385249356.db2.gz LDTPVRWUJXMLOV-WCQYABFASA-N 0 0 229.327 3.171 10 30 BGEERN CCC1(CNc2cc(C)nc(C)c2C#N)CC1 ZINC000227594190 385250242 /nfs/dbraw/zinc/25/02/42/385250242.db2.gz LVNLTXKRIIOLRC-UHFFFAOYSA-N 0 0 229.327 3.172 10 30 BGEERN Cc1cc(NCC2(C)CCC2)c(C#N)c(C)n1 ZINC000227594195 178157147 /nfs/dbraw/zinc/15/71/47/178157147.db2.gz WVYCNKNYFJHSHL-UHFFFAOYSA-N 0 0 229.327 3.172 10 30 BGEERN Cc1cc(NCC2(C(C)C)CC2)c(C#N)c(C)n1 ZINC000227594241 178156251 /nfs/dbraw/zinc/15/62/51/178156251.db2.gz HXXXNGZBCATSSV-UHFFFAOYSA-N 0 0 243.354 3.418 10 30 BGEERN CCCNc1cc(Br)cc(C#N)c1 ZINC000227603623 371902384 /nfs/dbraw/zinc/90/23/84/371902384.db2.gz XQZZRGHZPRQVII-UHFFFAOYSA-N 0 0 239.116 3.143 10 30 BGEERN CC(C)CSc1cc(F)cc(C#N)c1 ZINC000227638172 371911422 /nfs/dbraw/zinc/91/14/22/371911422.db2.gz AMPDHOKGCOJJGB-UHFFFAOYSA-N 0 0 209.289 3.445 10 30 BGEERN CCc1ccc(CNc2cccc(C#N)n2)cc1 ZINC000227650642 388368006 /nfs/dbraw/zinc/36/80/06/388368006.db2.gz KIHVDRLTSDIGAV-UHFFFAOYSA-N 0 0 237.306 3.128 10 30 BGEERN CC[C@@H]1C[C@@H]1Nc1cc(Cl)ccc1C#N ZINC000227652448 171122557 /nfs/dbraw/zinc/12/25/57/171122557.db2.gz XVSQICQLHQLGME-KCJUWKMLSA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@H]1C[C@@H]1Nc1cc(Cl)ccc1C#N ZINC000227652450 384115002 /nfs/dbraw/zinc/11/50/02/384115002.db2.gz XVSQICQLHQLGME-KWQFWETISA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@@H]1C[C@H]1Nc1cc(Cl)ccc1C#N ZINC000227652454 171142261 /nfs/dbraw/zinc/14/22/61/171142261.db2.gz XVSQICQLHQLGME-LDYMZIIASA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@H]1C[C@H]1Nc1cc(Cl)ccc1C#N ZINC000227652456 384112342 /nfs/dbraw/zinc/11/23/42/384112342.db2.gz XVSQICQLHQLGME-GZMMTYOYSA-N 0 0 220.703 3.422 10 30 BGEERN CCCCc1noc(-c2ccc(C#N)cc2C)n1 ZINC000227793715 169028610 /nfs/dbraw/zinc/02/86/10/169028610.db2.gz GELOQTYORKWUIQ-UHFFFAOYSA-N 0 0 241.294 3.259 10 30 BGEERN C[C@@H](Nc1ccc(C#N)cc1)c1cncc(F)c1 ZINC000227824323 134389556 /nfs/dbraw/zinc/38/95/56/134389556.db2.gz OJXGTUYCFDFRDN-SNVBAGLBSA-N 0 0 241.269 3.265 10 30 BGEERN C[C@H](Nc1ccc(C#N)cc1)c1cncc(F)c1 ZINC000227824328 134389648 /nfs/dbraw/zinc/38/96/48/134389648.db2.gz OJXGTUYCFDFRDN-JTQLQIEISA-N 0 0 241.269 3.265 10 30 BGEERN C=C(C)CNc1ccc(Cl)c(OC)c1 ZINC000227933261 347832751 /nfs/dbraw/zinc/83/27/51/347832751.db2.gz QOHCTYZMPFNRQM-UHFFFAOYSA-N 0 0 211.692 3.337 10 30 BGEERN N#CCC[S@](=O)c1c(Cl)cccc1Cl ZINC000227969244 371965896 /nfs/dbraw/zinc/96/58/96/371965896.db2.gz FVORBYKIYHXGSG-AWEZNQCLSA-N 0 0 248.134 3.015 10 30 BGEERN N#CCC[S@@](=O)c1c(Cl)cccc1Cl ZINC000227969257 371965677 /nfs/dbraw/zinc/96/56/77/371965677.db2.gz FVORBYKIYHXGSG-CQSZACIVSA-N 0 0 248.134 3.015 10 30 BGEERN CC(=O)/C=C/c1cc(Br)c(C)s1 ZINC000227972833 345291011 /nfs/dbraw/zinc/29/10/11/345291011.db2.gz NMFYHQYNJHWIGA-ONEGZZNKSA-N 0 0 245.141 3.421 10 30 BGEERN C=C(C)[C@@H](O)c1sccc1Br ZINC000228013806 371976195 /nfs/dbraw/zinc/97/61/95/371976195.db2.gz MXDHXXSKNAMJOY-SSDOTTSWSA-N 0 0 233.130 3.120 10 30 BGEERN C=C(C)[C@H](O)c1sccc1Br ZINC000228013816 371975696 /nfs/dbraw/zinc/97/56/96/371975696.db2.gz MXDHXXSKNAMJOY-ZETCQYMHSA-N 0 0 233.130 3.120 10 30 BGEERN CC(=O)/C=C/c1sccc1Br ZINC000228022674 371977582 /nfs/dbraw/zinc/97/75/82/371977582.db2.gz VMPXNLTVWFJSQL-NSCUHMNNSA-N 0 0 231.114 3.113 10 30 BGEERN CCO[C@@H](C#N)c1sccc1Br ZINC000228023614 371979174 /nfs/dbraw/zinc/97/91/74/371979174.db2.gz KOJBGLYOGLMBKG-ZETCQYMHSA-N 0 0 246.129 3.112 10 30 BGEERN CCO[C@H](C#N)c1sccc1Br ZINC000228023628 371978830 /nfs/dbraw/zinc/97/88/30/371978830.db2.gz KOJBGLYOGLMBKG-SSDOTTSWSA-N 0 0 246.129 3.112 10 30 BGEERN C#CCNc1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000228024301 371979092 /nfs/dbraw/zinc/97/90/92/371979092.db2.gz DVVLUFMTSFGQTO-UHFFFAOYSA-N 0 0 246.310 3.079 10 30 BGEERN CC[C@@H]1SCCS[C@@H]1C(=O)C=C(C)C ZINC000228080636 350527778 /nfs/dbraw/zinc/52/77/78/350527778.db2.gz ZVENZVHKFWEZJH-WDEREUQCSA-N 0 0 230.398 3.149 10 30 BGEERN CC[C@H]1SCCS[C@@H]1C(=O)C=C(C)C ZINC000228080644 371986052 /nfs/dbraw/zinc/98/60/52/371986052.db2.gz ZVENZVHKFWEZJH-GHMZBOCLSA-N 0 0 230.398 3.149 10 30 BGEERN CC[C@@H]1SCCS[C@H]1C(=O)C=C(C)C ZINC000228080649 371986136 /nfs/dbraw/zinc/98/61/36/371986136.db2.gz ZVENZVHKFWEZJH-QWRGUYRKSA-N 0 0 230.398 3.149 10 30 BGEERN CC[C@H]1SCCS[C@H]1C(=O)C=C(C)C ZINC000228080656 350527668 /nfs/dbraw/zinc/52/76/68/350527668.db2.gz ZVENZVHKFWEZJH-MNOVXSKESA-N 0 0 230.398 3.149 10 30 BGEERN CCCNc1ccc(C#N)c(Br)c1 ZINC000228172833 372000341 /nfs/dbraw/zinc/00/03/41/372000341.db2.gz NUFFRIAPIAWVGC-UHFFFAOYSA-N 0 0 239.116 3.143 10 30 BGEERN CC(C)Nc1ccc(C#N)c(Br)c1 ZINC000228172940 371999549 /nfs/dbraw/zinc/99/95/49/371999549.db2.gz DBMOGPFLGBWXTH-UHFFFAOYSA-N 0 0 239.116 3.141 10 30 BGEERN Cc1cc(N2CC[C@@H](C)[C@@H](C)C2)c(C#N)c(C)n1 ZINC000228183837 411182776 /nfs/dbraw/zinc/18/27/76/411182776.db2.gz FOKBHVJMRYVOCU-MNOVXSKESA-N 0 0 243.354 3.052 10 30 BGEERN Cc1cc(N2CC[C@H](C)[C@@H](C)C2)c(C#N)c(C)n1 ZINC000228183847 411183150 /nfs/dbraw/zinc/18/31/50/411183150.db2.gz FOKBHVJMRYVOCU-QWRGUYRKSA-N 0 0 243.354 3.052 10 30 BGEERN Cc1ccc(Br)cc1O[C@@H](C)C#N ZINC000228334321 372016753 /nfs/dbraw/zinc/01/67/53/372016753.db2.gz BAGBSXUZPWIKIE-QMMMGPOBSA-N 0 0 240.100 3.048 10 30 BGEERN Cc1ccc(Br)cc1O[C@H](C)C#N ZINC000228334331 372016685 /nfs/dbraw/zinc/01/66/85/372016685.db2.gz BAGBSXUZPWIKIE-MRVPVSSYSA-N 0 0 240.100 3.048 10 30 BGEERN C=CCn1c(=S)[nH]c2ccc(Cl)cc21 ZINC000228418753 350541027 /nfs/dbraw/zinc/54/10/27/350541027.db2.gz DRKJFRSYNGFYNS-UHFFFAOYSA-N 0 0 224.716 3.164 10 30 BGEERN C#CCC[C@H](O)c1cc(Cl)ccc1Cl ZINC000228647263 372063158 /nfs/dbraw/zinc/06/31/58/372063158.db2.gz MIEUOJUAJMWZHZ-NSHDSACASA-N 0 0 229.106 3.440 10 30 BGEERN C#CCC[C@@H](O)c1cc(Cl)ccc1Cl ZINC000228647270 372062920 /nfs/dbraw/zinc/06/29/20/372062920.db2.gz MIEUOJUAJMWZHZ-LLVKDONJSA-N 0 0 229.106 3.440 10 30 BGEERN C#CCC[C@H](O)c1cc(C)cc(Cl)c1 ZINC000228649578 372063097 /nfs/dbraw/zinc/06/30/97/372063097.db2.gz GZDMJQGTNVWCKR-LBPRGKRZSA-N 0 0 208.688 3.095 10 30 BGEERN C#CCC[C@@H](O)c1cc(C)cc(Cl)c1 ZINC000228649587 372062878 /nfs/dbraw/zinc/06/28/78/372062878.db2.gz GZDMJQGTNVWCKR-GFCCVEGCSA-N 0 0 208.688 3.095 10 30 BGEERN C#CCC[C@H](O)c1ccc(Cl)c(C)c1 ZINC000228650132 372062839 /nfs/dbraw/zinc/06/28/39/372062839.db2.gz AQMVRKBYXCRFOG-LBPRGKRZSA-N 0 0 208.688 3.095 10 30 BGEERN C#CCC[C@@H](O)c1ccc(Cl)c(C)c1 ZINC000228650139 372063077 /nfs/dbraw/zinc/06/30/77/372063077.db2.gz AQMVRKBYXCRFOG-GFCCVEGCSA-N 0 0 208.688 3.095 10 30 BGEERN C#CCC[C@H](O)c1cccc(C)c1Cl ZINC000228650182 345379876 /nfs/dbraw/zinc/37/98/76/345379876.db2.gz WOKCMXLAKHJOAS-NSHDSACASA-N 0 0 208.688 3.095 10 30 BGEERN C#CCC[C@@H](O)c1cccc(C)c1Cl ZINC000228650188 372062495 /nfs/dbraw/zinc/06/24/95/372062495.db2.gz WOKCMXLAKHJOAS-LLVKDONJSA-N 0 0 208.688 3.095 10 30 BGEERN N#Cc1cc(F)c(NCC2(C3CC3)CC2)c(F)c1 ZINC000228666172 181086872 /nfs/dbraw/zinc/08/68/72/181086872.db2.gz VFRNEYZYAZQQHU-UHFFFAOYSA-N 0 0 248.276 3.439 10 30 BGEERN CC#CCCC(=O)c1ccc(C)cc1C ZINC000228676818 372067218 /nfs/dbraw/zinc/06/72/18/372067218.db2.gz PVTWCMURUOCPEB-UHFFFAOYSA-N 0 0 200.281 3.290 10 30 BGEERN CC#CCCC(=O)c1cc(C)ccc1F ZINC000228676916 372066889 /nfs/dbraw/zinc/06/68/89/372066889.db2.gz DGJSQLAOELYQJY-UHFFFAOYSA-N 0 0 204.244 3.120 10 30 BGEERN N#Cc1c(F)cccc1N1CC[C@@H]2CCCC[C@H]21 ZINC000228714094 181075369 /nfs/dbraw/zinc/07/53/69/181075369.db2.gz ZRWDNZQIXDLIMG-SMDDNHRTSA-N 0 0 244.313 3.466 10 30 BGEERN N#Cc1c(F)cccc1N1CC[C@H]2CCCC[C@H]21 ZINC000228714104 181074462 /nfs/dbraw/zinc/07/44/62/181074462.db2.gz ZRWDNZQIXDLIMG-BXUZGUMPSA-N 0 0 244.313 3.466 10 30 BGEERN C=CCC[C@H](O)c1ccc(OCC)cc1 ZINC000228716291 351155048 /nfs/dbraw/zinc/15/50/48/351155048.db2.gz AUFGWUPELKSEPY-ZDUSSCGKSA-N 0 0 206.285 3.085 10 30 BGEERN C=CCC[C@@H](O)c1ccc(OCC)cc1 ZINC000228716297 351155112 /nfs/dbraw/zinc/15/51/12/351155112.db2.gz AUFGWUPELKSEPY-CYBMUJFWSA-N 0 0 206.285 3.085 10 30 BGEERN CSc1ccc(C#N)c(Br)c1 ZINC000228805489 411186093 /nfs/dbraw/zinc/18/60/93/411186093.db2.gz ONEINLISLNUNKX-UHFFFAOYSA-N 0 0 228.114 3.043 10 30 BGEERN N#Cc1ccc(N2CC[C@@H]3CCCC[C@H]32)c(F)c1 ZINC000228852299 181116118 /nfs/dbraw/zinc/11/61/18/181116118.db2.gz JPPSMJWPCYRTAI-GXTWGEPZSA-N 0 0 244.313 3.466 10 30 BGEERN N#Cc1ccc(N2CC[C@H]3CCCC[C@H]32)c(F)c1 ZINC000228852314 181116561 /nfs/dbraw/zinc/11/65/61/181116561.db2.gz JPPSMJWPCYRTAI-TZMCWYRMSA-N 0 0 244.313 3.466 10 30 BGEERN N#Cc1cc(F)ccc1N1CC[C@@H]2CCCC[C@H]21 ZINC000228852383 385850588 /nfs/dbraw/zinc/85/05/88/385850588.db2.gz KNIYCETWAJCEBS-SMDDNHRTSA-N 0 0 244.313 3.466 10 30 BGEERN N#Cc1cc(F)ccc1N1CC[C@H]2CCCC[C@H]21 ZINC000228852395 187229407 /nfs/dbraw/zinc/22/94/07/187229407.db2.gz KNIYCETWAJCEBS-BXUZGUMPSA-N 0 0 244.313 3.466 10 30 BGEERN CC1(Nc2ccc(C#N)cc2Cl)CC1 ZINC000228864017 372084829 /nfs/dbraw/zinc/08/48/29/372084829.db2.gz KXAUNEJRWYWZJH-UHFFFAOYSA-N 0 0 206.676 3.176 10 30 BGEERN CC1(Nc2ccc(C#N)c(Cl)c2)CC1 ZINC000228864101 372084548 /nfs/dbraw/zinc/08/45/48/372084548.db2.gz HWGVCEATRHJEKM-UHFFFAOYSA-N 0 0 206.676 3.176 10 30 BGEERN C#CC[C@H](C)Nc1ncc(Cl)cc1Cl ZINC000228989705 345426067 /nfs/dbraw/zinc/42/60/67/345426067.db2.gz ROGRBFGPMGVYTD-ZETCQYMHSA-N 0 0 229.110 3.212 10 30 BGEERN C#CC[C@@H](C)Nc1ncc(Cl)cc1Cl ZINC000228989717 372100356 /nfs/dbraw/zinc/10/03/56/372100356.db2.gz ROGRBFGPMGVYTD-SSDOTTSWSA-N 0 0 229.110 3.212 10 30 BGEERN N#Cc1ccc(N2CC[C@@H]3CCCC[C@H]32)cc1 ZINC000229105001 181116260 /nfs/dbraw/zinc/11/62/60/181116260.db2.gz JMSPRSBXVORFAR-DZGCQCFKSA-N 0 0 226.323 3.327 10 30 BGEERN N#Cc1ccc(N2CC[C@H]3CCCC[C@H]32)cc1 ZINC000229105017 181116708 /nfs/dbraw/zinc/11/67/08/181116708.db2.gz JMSPRSBXVORFAR-UKRRQHHQSA-N 0 0 226.323 3.327 10 30 BGEERN Cc1cc(NCCC2=CCCC2)c(C#N)c(C)n1 ZINC000229174011 178158215 /nfs/dbraw/zinc/15/82/15/178158215.db2.gz HJJVBQBICQDTGV-UHFFFAOYSA-N 0 0 241.338 3.482 10 30 BGEERN C=C[C@@H](C)Nc1ncc(Br)cc1C ZINC000229244915 372131888 /nfs/dbraw/zinc/13/18/88/372131888.db2.gz RUMJQYYDHNOEEV-MRVPVSSYSA-N 0 0 241.132 3.139 10 30 BGEERN C=C[C@H](C)Nc1ncc(Br)cc1C ZINC000229244923 372132107 /nfs/dbraw/zinc/13/21/07/372132107.db2.gz RUMJQYYDHNOEEV-QMMMGPOBSA-N 0 0 241.132 3.139 10 30 BGEERN C[C@@H](CC#N)C(=O)c1cccc(Cl)c1F ZINC000229249705 372131861 /nfs/dbraw/zinc/13/18/61/372131861.db2.gz OBRNBTGGHMDOMI-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@H](CC#N)C(=O)c1cccc(Cl)c1F ZINC000229249720 372132193 /nfs/dbraw/zinc/13/21/93/372132193.db2.gz OBRNBTGGHMDOMI-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@H](C#N)CC(=O)c1cccc(Cl)c1F ZINC000229249738 372132038 /nfs/dbraw/zinc/13/20/38/372132038.db2.gz YFKYVMCVAMTTAG-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C[C@@H](C#N)CC(=O)c1cccc(Cl)c1F ZINC000229249754 372131578 /nfs/dbraw/zinc/13/15/78/372131578.db2.gz YFKYVMCVAMTTAG-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN C=C(C)[C@@H](O)c1cccc(Cl)c1F ZINC000229250003 372131644 /nfs/dbraw/zinc/13/16/44/372131644.db2.gz FEWVAICKRGBFOE-SNVBAGLBSA-N 0 0 200.640 3.089 10 30 BGEERN C=C(C)[C@H](O)c1cccc(Cl)c1F ZINC000229250015 345467827 /nfs/dbraw/zinc/46/78/27/345467827.db2.gz FEWVAICKRGBFOE-JTQLQIEISA-N 0 0 200.640 3.089 10 30 BGEERN CCO[C@@H](C#N)c1cccc(Cl)c1F ZINC000229261279 352733631 /nfs/dbraw/zinc/73/36/31/352733631.db2.gz ZWHONTMJBDLTGT-VIFPVBQESA-N 0 0 213.639 3.080 10 30 BGEERN CCO[C@H](C#N)c1cccc(Cl)c1F ZINC000229261291 352733650 /nfs/dbraw/zinc/73/36/50/352733650.db2.gz ZWHONTMJBDLTGT-SECBINFHSA-N 0 0 213.639 3.080 10 30 BGEERN C=C[C@H](C)n1c(C)cc2c1CCCC2=O ZINC000229273651 372136621 /nfs/dbraw/zinc/13/66/21/372136621.db2.gz WDBKTXQUCZMQSO-VIFPVBQESA-N 0 0 203.285 3.063 10 30 BGEERN C=C[C@@H](C)n1c(C)cc2c1CCCC2=O ZINC000229273661 372135506 /nfs/dbraw/zinc/13/55/06/372135506.db2.gz WDBKTXQUCZMQSO-SECBINFHSA-N 0 0 203.285 3.063 10 30 BGEERN C=CCNc1nc(C(C)C)nc(Cl)c1C ZINC000229298784 372138136 /nfs/dbraw/zinc/13/81/36/372138136.db2.gz ITPYEJHEXRQEII-UHFFFAOYSA-N 0 0 225.723 3.160 10 30 BGEERN C#CCNc1nc(Cl)c(Cl)cc1Cl ZINC000229299517 372138183 /nfs/dbraw/zinc/13/81/83/372138183.db2.gz SQEHYRSJYVVISE-UHFFFAOYSA-N 0 0 235.501 3.087 10 30 BGEERN C=C[C@@H](C)Nc1ccc(N)cc1Br ZINC000229314983 345500076 /nfs/dbraw/zinc/50/00/76/345500076.db2.gz STXKTFKRARHZTQ-SSDOTTSWSA-N 0 0 241.132 3.018 10 30 BGEERN C=C[C@H](C)Nc1ccc(N)cc1Br ZINC000229314994 372140687 /nfs/dbraw/zinc/14/06/87/372140687.db2.gz STXKTFKRARHZTQ-ZETCQYMHSA-N 0 0 241.132 3.018 10 30 BGEERN C=C[C@@H](C)Nc1ccc(Br)cc1N ZINC000229315500 372141227 /nfs/dbraw/zinc/14/12/27/372141227.db2.gz STTUOUXRHDMXKK-SSDOTTSWSA-N 0 0 241.132 3.018 10 30 BGEERN C=C[C@H](C)Nc1ccc(Br)cc1N ZINC000229315510 372141194 /nfs/dbraw/zinc/14/11/94/372141194.db2.gz STTUOUXRHDMXKK-ZETCQYMHSA-N 0 0 241.132 3.018 10 30 BGEERN C=C[C@@H](C)Nc1cc(Br)ccc1N ZINC000229315739 353109830 /nfs/dbraw/zinc/10/98/30/353109830.db2.gz XWCKWYVXVKZKDN-SSDOTTSWSA-N 0 0 241.132 3.018 10 30 BGEERN C=C[C@H](C)Nc1cc(Br)ccc1N ZINC000229315749 353109811 /nfs/dbraw/zinc/10/98/11/353109811.db2.gz XWCKWYVXVKZKDN-ZETCQYMHSA-N 0 0 241.132 3.018 10 30 BGEERN C=C(Cl)CNc1cccc(Br)n1 ZINC000229315976 353109732 /nfs/dbraw/zinc/10/97/32/353109732.db2.gz JAXRGPZNSJHTNB-UHFFFAOYSA-N 0 0 247.523 3.009 10 30 BGEERN C=C[C@@H](C)Nc1ncnc(Cl)c1C(C)C ZINC000229319840 372142882 /nfs/dbraw/zinc/14/28/82/372142882.db2.gz RQLBQROFPPLYMR-MRVPVSSYSA-N 0 0 225.723 3.240 10 30 BGEERN C=C[C@H](C)Nc1ncnc(Cl)c1C(C)C ZINC000229319850 372142506 /nfs/dbraw/zinc/14/25/06/372142506.db2.gz RQLBQROFPPLYMR-QMMMGPOBSA-N 0 0 225.723 3.240 10 30 BGEERN C=C[C@@H](C)Nc1cc(Cl)nc(C(C)C)n1 ZINC000229321464 353120082 /nfs/dbraw/zinc/12/00/82/353120082.db2.gz JFNYJZDJZJAOQN-MRVPVSSYSA-N 0 0 225.723 3.240 10 30 BGEERN C=C[C@H](C)Nc1cc(Cl)nc(C(C)C)n1 ZINC000229321474 353119930 /nfs/dbraw/zinc/11/99/30/353119930.db2.gz JFNYJZDJZJAOQN-QMMMGPOBSA-N 0 0 225.723 3.240 10 30 BGEERN C#C[C@@H](CC)Nc1cc(Cl)ccc1C ZINC000229506638 372158084 /nfs/dbraw/zinc/15/80/84/372158084.db2.gz HFLHURSFPAJJDE-NSHDSACASA-N 0 0 207.704 3.472 10 30 BGEERN C#C[C@H](CC)Nc1cc(Cl)ccc1C ZINC000229506647 372158379 /nfs/dbraw/zinc/15/83/79/372158379.db2.gz HFLHURSFPAJJDE-LLVKDONJSA-N 0 0 207.704 3.472 10 30 BGEERN C#C[C@@H](CC)Nc1ccc(C)c(Cl)c1 ZINC000229507339 372160076 /nfs/dbraw/zinc/16/00/76/372160076.db2.gz IHOLFSMSYHMUQY-JTQLQIEISA-N 0 0 207.704 3.472 10 30 BGEERN C#C[C@H](CC)Nc1ccc(C)c(Cl)c1 ZINC000229507346 372159986 /nfs/dbraw/zinc/15/99/86/372159986.db2.gz IHOLFSMSYHMUQY-SNVBAGLBSA-N 0 0 207.704 3.472 10 30 BGEERN C#C[C@@H](C)Nc1ccc(Br)c(C)c1 ZINC000229508443 372159197 /nfs/dbraw/zinc/15/91/97/372159197.db2.gz ITFCYDZLCBSMTF-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1ccc(Br)c(C)c1 ZINC000229508455 372159412 /nfs/dbraw/zinc/15/94/12/372159412.db2.gz ITFCYDZLCBSMTF-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@@H](CC)Nc1ccccc1Br ZINC000229509618 372160045 /nfs/dbraw/zinc/16/00/45/372160045.db2.gz FUCRYPHLURPBOH-VIFPVBQESA-N 0 0 238.128 3.273 10 30 BGEERN C#C[C@H](CC)Nc1ccccc1Br ZINC000229509624 372159258 /nfs/dbraw/zinc/15/92/58/372159258.db2.gz FUCRYPHLURPBOH-SECBINFHSA-N 0 0 238.128 3.273 10 30 BGEERN C#C[C@@H](CC)Nc1ccc(Br)cc1 ZINC000229509639 372159843 /nfs/dbraw/zinc/15/98/43/372159843.db2.gz VOGUQIKEPNLIBN-JTQLQIEISA-N 0 0 238.128 3.273 10 30 BGEERN C#C[C@H](CC)Nc1ccc(Br)cc1 ZINC000229509649 372157959 /nfs/dbraw/zinc/15/79/59/372157959.db2.gz VOGUQIKEPNLIBN-SNVBAGLBSA-N 0 0 238.128 3.273 10 30 BGEERN C#C[C@@H](CC)Nc1cccc(Br)c1 ZINC000229509664 372157558 /nfs/dbraw/zinc/15/75/58/372157558.db2.gz MNWKXEWSLBINTD-JTQLQIEISA-N 0 0 238.128 3.273 10 30 BGEERN C#C[C@H](CC)Nc1cccc(Br)c1 ZINC000229509672 372157574 /nfs/dbraw/zinc/15/75/74/372157574.db2.gz MNWKXEWSLBINTD-SNVBAGLBSA-N 0 0 238.128 3.273 10 30 BGEERN C#C[C@@H](CC)Nc1cccc(Cl)c1F ZINC000229511103 372159072 /nfs/dbraw/zinc/15/90/72/372159072.db2.gz RRKRDJJPYHABSA-QMMMGPOBSA-N 0 0 211.667 3.303 10 30 BGEERN C#C[C@H](CC)Nc1cccc(Cl)c1F ZINC000229511113 372159434 /nfs/dbraw/zinc/15/94/34/372159434.db2.gz RRKRDJJPYHABSA-MRVPVSSYSA-N 0 0 211.667 3.303 10 30 BGEERN C#C[C@@H](CC)Nc1cc(Cl)ccc1F ZINC000229512139 372159922 /nfs/dbraw/zinc/15/99/22/372159922.db2.gz DHKANJHLOJBMHM-VIFPVBQESA-N 0 0 211.667 3.303 10 30 BGEERN C#C[C@H](CC)Nc1cc(Cl)ccc1F ZINC000229512151 372159982 /nfs/dbraw/zinc/15/99/82/372159982.db2.gz DHKANJHLOJBMHM-SECBINFHSA-N 0 0 211.667 3.303 10 30 BGEERN CCc1ccc(C(=O)C2=COCCC2)s1 ZINC000229514344 372159664 /nfs/dbraw/zinc/15/96/64/372159664.db2.gz GHGQQUUIEQYULP-UHFFFAOYSA-N 0 0 222.309 3.188 10 30 BGEERN O=C(CC1CCCCC1)C1=COCCC1 ZINC000229517891 372159763 /nfs/dbraw/zinc/15/97/63/372159763.db2.gz ZITASHVIPXQCTO-UHFFFAOYSA-N 0 0 208.301 3.220 10 30 BGEERN C#C[C@@H](CC)Nc1ccc(Cl)c(F)c1 ZINC000229518821 372159913 /nfs/dbraw/zinc/15/99/13/372159913.db2.gz MMSLMESFPUQMOE-QMMMGPOBSA-N 0 0 211.667 3.303 10 30 BGEERN C#C[C@H](CC)Nc1ccc(Cl)c(F)c1 ZINC000229518827 372160054 /nfs/dbraw/zinc/16/00/54/372160054.db2.gz MMSLMESFPUQMOE-MRVPVSSYSA-N 0 0 211.667 3.303 10 30 BGEERN C#C[C@@H](CC)Nc1c(C)cccc1Cl ZINC000229539515 353479002 /nfs/dbraw/zinc/47/90/02/353479002.db2.gz GKSSWGFULUIWDE-JTQLQIEISA-N 0 0 207.704 3.472 10 30 BGEERN C#C[C@H](CC)Nc1c(C)cccc1Cl ZINC000229539525 353478895 /nfs/dbraw/zinc/47/88/95/353478895.db2.gz GKSSWGFULUIWDE-SNVBAGLBSA-N 0 0 207.704 3.472 10 30 BGEERN C#C[C@@H](C)Nc1cccc(C)c1Br ZINC000229547752 372163195 /nfs/dbraw/zinc/16/31/95/372163195.db2.gz RKPMIWGVDNKIED-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1cccc(C)c1Br ZINC000229547761 372162669 /nfs/dbraw/zinc/16/26/69/372162669.db2.gz RKPMIWGVDNKIED-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN C=C(Cl)Cn1ccc2cc(C=O)ccc21 ZINC000229650308 372177790 /nfs/dbraw/zinc/17/77/90/372177790.db2.gz KYYAPHMYDQFNED-UHFFFAOYSA-N 0 0 219.671 3.206 10 30 BGEERN Cc1cc(C)nc(SC2=CC(=O)CC2)c1 ZINC000229853082 372201359 /nfs/dbraw/zinc/20/13/59/372201359.db2.gz BHOYTILYFUZWAV-UHFFFAOYSA-N 0 0 219.309 3.037 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1ccc(CC#N)cc1 ZINC000230044753 387229209 /nfs/dbraw/zinc/22/92/09/387229209.db2.gz KDHXQHHCYFCUPM-RISCZKNCSA-N 0 0 242.322 3.127 10 30 BGEERN C[C@H]1CCC[C@@H]1C(=O)Nc1ccc(CC#N)cc1 ZINC000230044758 387229496 /nfs/dbraw/zinc/22/94/96/387229496.db2.gz KDHXQHHCYFCUPM-FZMZJTMJSA-N 0 0 242.322 3.127 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)Nc1ccc(CC#N)cc1 ZINC000230044761 387229023 /nfs/dbraw/zinc/22/90/23/387229023.db2.gz KDHXQHHCYFCUPM-BXUZGUMPSA-N 0 0 242.322 3.127 10 30 BGEERN C[C@H]1CCC[C@H]1C(=O)Nc1ccc(CC#N)cc1 ZINC000230044766 387229537 /nfs/dbraw/zinc/22/95/37/387229537.db2.gz KDHXQHHCYFCUPM-SMDDNHRTSA-N 0 0 242.322 3.127 10 30 BGEERN C#Cc1cccc(NC(=O)[C@@H]2CCC[C@@H]2C)c1 ZINC000230054411 641011921 /nfs/dbraw/zinc/01/19/21/641011921.db2.gz PTMZCNZMHUSWOE-SMDDNHRTSA-N 0 0 227.307 3.043 10 30 BGEERN C#Cc1cccc(NC(=O)[C@H]2CCC[C@@H]2C)c1 ZINC000230054416 641011848 /nfs/dbraw/zinc/01/18/48/641011848.db2.gz PTMZCNZMHUSWOE-FZMZJTMJSA-N 0 0 227.307 3.043 10 30 BGEERN C#Cc1cccc(NC(=O)[C@@H]2CCC[C@H]2C)c1 ZINC000230054419 641010882 /nfs/dbraw/zinc/01/08/82/641010882.db2.gz PTMZCNZMHUSWOE-BXUZGUMPSA-N 0 0 227.307 3.043 10 30 BGEERN C#Cc1cccc(NC(=O)[C@H]2CCC[C@H]2C)c1 ZINC000230054425 641011390 /nfs/dbraw/zinc/01/13/90/641011390.db2.gz PTMZCNZMHUSWOE-RISCZKNCSA-N 0 0 227.307 3.043 10 30 BGEERN Cc1ccc(C#N)cc1NC(=O)[C@@H]1CCC[C@@H]1C ZINC000230057436 387849884 /nfs/dbraw/zinc/84/98/84/387849884.db2.gz BDDWEYMGPMLYCQ-GXFFZTMASA-N 0 0 242.322 3.241 10 30 BGEERN Cc1ccc(C#N)cc1NC(=O)[C@H]1CCC[C@@H]1C ZINC000230057443 387869113 /nfs/dbraw/zinc/86/91/13/387869113.db2.gz BDDWEYMGPMLYCQ-GWCFXTLKSA-N 0 0 242.322 3.241 10 30 BGEERN Cc1ccc(C#N)cc1NC(=O)[C@@H]1CCC[C@H]1C ZINC000230057450 487916442 /nfs/dbraw/zinc/91/64/42/487916442.db2.gz BDDWEYMGPMLYCQ-ZWNOBZJWSA-N 0 0 242.322 3.241 10 30 BGEERN Cc1ccc(C#N)cc1NC(=O)[C@H]1CCC[C@H]1C ZINC000230057454 387847842 /nfs/dbraw/zinc/84/78/42/387847842.db2.gz BDDWEYMGPMLYCQ-MFKMUULPSA-N 0 0 242.322 3.241 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1ccc(F)c(C#N)c1 ZINC000230057655 387847489 /nfs/dbraw/zinc/84/74/89/387847489.db2.gz SEVHMARRGITUNQ-SKDRFNHKSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@@H]1C(=O)Nc1ccc(F)c(C#N)c1 ZINC000230057660 387868502 /nfs/dbraw/zinc/86/85/02/387868502.db2.gz SEVHMARRGITUNQ-CABZTGNLSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)Nc1ccc(F)c(C#N)c1 ZINC000230057664 134479955 /nfs/dbraw/zinc/47/99/55/134479955.db2.gz SEVHMARRGITUNQ-BXKDBHETSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@H]1C(=O)Nc1ccc(F)c(C#N)c1 ZINC000230057667 388632554 /nfs/dbraw/zinc/63/25/54/388632554.db2.gz SEVHMARRGITUNQ-JOYOIKCWSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1ccc(F)cc1C#N ZINC000230058798 134480098 /nfs/dbraw/zinc/48/00/98/134480098.db2.gz KWCIHJRUGGZAFJ-SKDRFNHKSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@@H]1C(=O)Nc1ccc(F)cc1C#N ZINC000230058802 134480024 /nfs/dbraw/zinc/48/00/24/134480024.db2.gz KWCIHJRUGGZAFJ-CABZTGNLSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)Nc1ccc(F)cc1C#N ZINC000230058807 388631578 /nfs/dbraw/zinc/63/15/78/388631578.db2.gz KWCIHJRUGGZAFJ-BXKDBHETSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@H]1C(=O)Nc1ccc(F)cc1C#N ZINC000230058812 387868762 /nfs/dbraw/zinc/86/87/62/387868762.db2.gz KWCIHJRUGGZAFJ-JOYOIKCWSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)N[C@@H](C#N)C1CCCCC1 ZINC000230063994 259645863 /nfs/dbraw/zinc/64/58/63/259645863.db2.gz RXENCNQSCZVUQB-XBFCOCLRSA-N 0 0 248.370 3.011 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)N[C@@H](C#N)C1CCCCC1 ZINC000230064004 259645731 /nfs/dbraw/zinc/64/57/31/259645731.db2.gz RXENCNQSCZVUQB-BNOWGMLFSA-N 0 0 248.370 3.011 10 30 BGEERN C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@@]3(C)O)C2(C)C ZINC000230085886 571853199 /nfs/dbraw/zinc/85/31/99/571853199.db2.gz FRMCCTDTYSRUBE-ZHZXCYKASA-N 0 0 220.356 3.386 10 30 endogenous,in-man BGEERN Cc1cc(Cl)c2nc(C#N)ccc2c1 ZINC000230093104 371845750 /nfs/dbraw/zinc/84/57/50/371845750.db2.gz NXPBXEOLWBBXJR-UHFFFAOYSA-N 0 0 202.644 3.068 10 30 BGEERN O=C1C=C(CC[C@@H]2CCCO2)CCCC1 ZINC000230164516 371864434 /nfs/dbraw/zinc/86/44/34/371864434.db2.gz DGNWKARGIJLGGL-ZDUSSCGKSA-N 0 0 208.301 3.015 10 30 BGEERN O=C1C=C(CC[C@H]2CCCO2)CCCC1 ZINC000230164521 371864392 /nfs/dbraw/zinc/86/43/92/371864392.db2.gz DGNWKARGIJLGGL-CYBMUJFWSA-N 0 0 208.301 3.015 10 30 BGEERN CCSc1ccc(C#N)c(Br)c1 ZINC000230278204 371882717 /nfs/dbraw/zinc/88/27/17/371882717.db2.gz HFMHUKOGHFHTOZ-UHFFFAOYSA-N 0 0 242.141 3.433 10 30 BGEERN C#CCCNc1c(F)cccc1Br ZINC000230309588 371888897 /nfs/dbraw/zinc/88/88/97/371888897.db2.gz RSGRKFRRRVFGBW-UHFFFAOYSA-N 0 0 242.091 3.023 10 30 BGEERN Fc1ccc(Br)c(F)c1CS ZINC000230313071 371891320 /nfs/dbraw/zinc/89/13/20/371891320.db2.gz SJKDDCUJUMRFHY-UHFFFAOYSA-N 0 0 239.084 3.157 10 30 BGEERN CC(C)(CC#N)COCc1ccccc1 ZINC000230477661 371916618 /nfs/dbraw/zinc/91/66/18/371916618.db2.gz QLGUXQKISXXLPZ-UHFFFAOYSA-N 0 0 203.285 3.143 10 30 BGEERN FC(F)(F)c1ccc(C#CC2CC2)cc1 ZINC000230576220 353510031 /nfs/dbraw/zinc/51/00/31/353510031.db2.gz QWCLGFIMNXHFCF-UHFFFAOYSA-N 0 0 210.198 3.467 10 30 BGEERN CC[C@@H]1C[C@@H]1Nc1c(C#N)cnc2ccccc21 ZINC000230906083 371974409 /nfs/dbraw/zinc/97/44/09/371974409.db2.gz ZVQALRDEFVZVIC-YGRLFVJLSA-N 0 0 237.306 3.317 10 30 BGEERN CC[C@H]1C[C@@H]1Nc1c(C#N)cnc2ccccc21 ZINC000230906088 371974769 /nfs/dbraw/zinc/97/47/69/371974769.db2.gz ZVQALRDEFVZVIC-HZMBPMFUSA-N 0 0 237.306 3.317 10 30 BGEERN CC[C@@H]1C[C@H]1Nc1c(C#N)cnc2ccccc21 ZINC000230906089 371974032 /nfs/dbraw/zinc/97/40/32/371974032.db2.gz ZVQALRDEFVZVIC-QMTHXVAHSA-N 0 0 237.306 3.317 10 30 BGEERN CC[C@H]1C[C@H]1Nc1c(C#N)cnc2ccccc21 ZINC000230906093 349914383 /nfs/dbraw/zinc/91/43/83/349914383.db2.gz ZVQALRDEFVZVIC-IINYFYTJSA-N 0 0 237.306 3.317 10 30 BGEERN C=C(Cl)CNc1cncc(Br)c1 ZINC000230907093 371973654 /nfs/dbraw/zinc/97/36/54/371973654.db2.gz LOXCIPAWBUDBLY-UHFFFAOYSA-N 0 0 247.523 3.009 10 30 BGEERN CCS[C@@H]1CC[C@@H](Nc2cccc(C#N)n2)C1 ZINC000230922420 371977238 /nfs/dbraw/zinc/97/72/38/371977238.db2.gz HWLCMEIFKUCMET-ZYHUDNBSSA-N 0 0 247.367 3.039 10 30 BGEERN CCS[C@H]1CC[C@@H](Nc2cccc(C#N)n2)C1 ZINC000230922423 371975796 /nfs/dbraw/zinc/97/57/96/371975796.db2.gz HWLCMEIFKUCMET-PWSUYJOCSA-N 0 0 247.367 3.039 10 30 BGEERN CCS[C@@H]1CC[C@H](Nc2cccc(C#N)n2)C1 ZINC000230922427 350058507 /nfs/dbraw/zinc/05/85/07/350058507.db2.gz HWLCMEIFKUCMET-CMPLNLGQSA-N 0 0 247.367 3.039 10 30 BGEERN CCS[C@H]1CC[C@H](Nc2cccc(C#N)n2)C1 ZINC000230922430 135568106 /nfs/dbraw/zinc/56/81/06/135568106.db2.gz HWLCMEIFKUCMET-JQWIXIFHSA-N 0 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CCC[C@H]1C[C@H]1Nc1cc(C#N)ccc1[N+](=O)[O-] ZINC000231778986 351327453 /nfs/dbraw/zinc/32/74/53/351327453.db2.gz HHMDIIVCGWDXIS-WDEREUQCSA-N 0 0 245.282 3.067 10 30 BGEERN N#CCCCNc1cc(F)ccc1Cl ZINC000231818781 351377668 /nfs/dbraw/zinc/37/76/68/351377668.db2.gz DIMOAZKRANWWRG-UHFFFAOYSA-N 0 0 212.655 3.195 10 30 BGEERN CSc1ccc(C#N)c(Br)c1F ZINC000231861778 385828371 /nfs/dbraw/zinc/82/83/71/385828371.db2.gz WPPSOTQYLQTUPB-UHFFFAOYSA-N 0 0 246.104 3.182 10 30 BGEERN C=CC(=O)c1ccc(F)c(F)c1Br ZINC000231867038 385828905 /nfs/dbraw/zinc/82/89/05/385828905.db2.gz KJOPPTGEYOVPPA-UHFFFAOYSA-N 0 0 247.038 3.096 10 30 BGEERN Cc1cc(Cl)ccc1CN[C@@H]1CCC[C@@H]1C#N ZINC000231901263 259328969 /nfs/dbraw/zinc/32/89/69/259328969.db2.gz FPBOAMGSLGMSRG-BXUZGUMPSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1cc(Cl)ccc1CN[C@H]1CCC[C@@H]1C#N ZINC000231901264 259329010 /nfs/dbraw/zinc/32/90/10/259329010.db2.gz FPBOAMGSLGMSRG-RISCZKNCSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1cc(Cl)ccc1CN[C@@H]1CCC[C@H]1C#N ZINC000231901269 388844117 /nfs/dbraw/zinc/84/41/17/388844117.db2.gz FPBOAMGSLGMSRG-SMDDNHRTSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1cc(Cl)ccc1CN[C@H]1CCC[C@H]1C#N ZINC000231901272 388844408 /nfs/dbraw/zinc/84/44/08/388844408.db2.gz FPBOAMGSLGMSRG-FZMZJTMJSA-N 0 0 248.757 3.430 10 30 BGEERN C/C(=C/Cl)COc1cccc(C#N)c1 ZINC000232003452 351507649 /nfs/dbraw/zinc/50/76/49/351507649.db2.gz LGHACVZOWPKSDZ-TWGQIWQCSA-N 0 0 207.660 3.080 10 30 BGEERN C/C(=C/Cl)COc1cccc(F)c1C#N ZINC000232016831 351529279 /nfs/dbraw/zinc/52/92/79/351529279.db2.gz MWWIXSFXPQKWER-YVMONPNESA-N 0 0 225.650 3.219 10 30 BGEERN Cc1cc(NCC#N)cc(C)c1Br ZINC000232032539 398015797 /nfs/dbraw/zinc/01/57/97/398015797.db2.gz JRVBYJYXULNKJR-UHFFFAOYSA-N 0 0 239.116 3.001 10 30 BGEERN C[C@@H](C#N)Nc1cc(Cl)c(F)c(Cl)c1 ZINC000232034176 351586999 /nfs/dbraw/zinc/58/69/99/351586999.db2.gz SILDBCRZQZZBMD-YFKPBYRVSA-N 0 0 233.073 3.456 10 30 BGEERN C[C@H](C#N)Nc1cc(Cl)c(F)c(Cl)c1 ZINC000232034179 351586938 /nfs/dbraw/zinc/58/69/38/351586938.db2.gz SILDBCRZQZZBMD-RXMQYKEDSA-N 0 0 233.073 3.456 10 30 BGEERN N#CCNc1cc(Cl)c(F)c(Cl)c1 ZINC000232034590 351587061 /nfs/dbraw/zinc/58/70/61/351587061.db2.gz LNLZDEJVRBHFRW-UHFFFAOYSA-N 0 0 219.046 3.068 10 30 BGEERN Cc1cc(Br)cc(N[C@@H](C)C#N)c1 ZINC000232067566 351614398 /nfs/dbraw/zinc/61/43/98/351614398.db2.gz JZJJIZCSSSTNQQ-QMMMGPOBSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1cc(Br)cc(N[C@H](C)C#N)c1 ZINC000232067567 351614441 /nfs/dbraw/zinc/61/44/41/351614441.db2.gz JZJJIZCSSSTNQQ-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN C#C[C@@H](C)Nc1cc(C)cc(Br)c1 ZINC000232067666 351614380 /nfs/dbraw/zinc/61/43/80/351614380.db2.gz RGDAYFHBZRBWIS-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1cc(C)cc(Br)c1 ZINC000232067667 351614520 /nfs/dbraw/zinc/61/45/20/351614520.db2.gz RGDAYFHBZRBWIS-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN Cc1cc(Br)cc(NCCC#N)c1 ZINC000232068182 351614492 /nfs/dbraw/zinc/61/44/92/351614492.db2.gz BSPWGBKLFJPVIP-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN C#C[C@@H](C)Nc1c(F)cccc1Br ZINC000232125429 351835213 /nfs/dbraw/zinc/83/52/13/351835213.db2.gz FZECPLCPBUCRJA-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@H](C)Nc1c(F)cccc1Br ZINC000232125431 351835276 /nfs/dbraw/zinc/83/52/76/351835276.db2.gz FZECPLCPBUCRJA-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN N#CCNc1ccc(Br)c(Cl)c1 ZINC000232195185 372112714 /nfs/dbraw/zinc/11/27/14/372112714.db2.gz IQUFRBBDJJGOCN-UHFFFAOYSA-N 0 0 245.507 3.038 10 30 BGEERN Cc1c(Br)ccc2ccc(C#N)nc12 ZINC000232223900 372117293 /nfs/dbraw/zinc/11/72/93/372117293.db2.gz AINXPHHMQIBCRK-UHFFFAOYSA-N 0 0 247.095 3.177 10 30 BGEERN C#C[C@@H](C)Nc1cccc(Br)c1C ZINC000232240139 352562830 /nfs/dbraw/zinc/56/28/30/352562830.db2.gz NMRZYNUIZMHTQE-MRVPVSSYSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1cccc(Br)c1C ZINC000232240141 352562838 /nfs/dbraw/zinc/56/28/38/352562838.db2.gz NMRZYNUIZMHTQE-QMMMGPOBSA-N 0 0 238.128 3.191 10 30 BGEERN Cc1c(Br)cccc1NCCC#N ZINC000232241513 350656761 /nfs/dbraw/zinc/65/67/61/350656761.db2.gz WYCRBAKRQXQUPD-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN C#C[C@@H](C)Nc1cc(F)ccc1Br ZINC000232245864 352575873 /nfs/dbraw/zinc/57/58/73/352575873.db2.gz YJNGNGYXGHYUEF-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@H](C)Nc1cc(F)ccc1Br ZINC000232245866 352576256 /nfs/dbraw/zinc/57/62/56/352576256.db2.gz YJNGNGYXGHYUEF-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN CSc1ccccc1N[C@@H](C)CC#N ZINC000232274280 398164723 /nfs/dbraw/zinc/16/47/23/398164723.db2.gz XLMZMIUZDJOZGM-VIFPVBQESA-N 0 0 206.314 3.123 10 30 BGEERN CSc1ccccc1N[C@H](C)CC#N ZINC000232274282 398164597 /nfs/dbraw/zinc/16/45/97/398164597.db2.gz XLMZMIUZDJOZGM-SECBINFHSA-N 0 0 206.314 3.123 10 30 BGEERN O=C(C1=CCCC1)c1occc1Br ZINC000232451922 352674483 /nfs/dbraw/zinc/67/44/83/352674483.db2.gz SBZAUUKEMUGUNT-UHFFFAOYSA-N 0 0 241.084 3.335 10 30 BGEERN C=C(C)C[C@H](O)c1ccoc1Br ZINC000232462170 352719506 /nfs/dbraw/zinc/71/95/06/352719506.db2.gz GPTBBQRCZQDDFQ-QMMMGPOBSA-N 0 0 231.089 3.042 10 30 BGEERN C=C(C)CNc1ccc(Br)c(C)n1 ZINC000232462891 352719394 /nfs/dbraw/zinc/71/93/94/352719394.db2.gz DPAHSYMANVREFC-UHFFFAOYSA-N 0 0 241.132 3.141 10 30 BGEERN O=C(c1ccoc1Br)C1=CCCC1 ZINC000232463898 352715475 /nfs/dbraw/zinc/71/54/75/352715475.db2.gz UVXCUKIAMARCOX-UHFFFAOYSA-N 0 0 241.084 3.335 10 30 BGEERN C=C(C)CNc1nccc(C)c1Br ZINC000232465260 352718129 /nfs/dbraw/zinc/71/81/29/352718129.db2.gz BJNMPOGKQCJRBR-UHFFFAOYSA-N 0 0 241.132 3.141 10 30 BGEERN CC=CC(=O)Cc1sccc1Br ZINC000232473397 352740734 /nfs/dbraw/zinc/74/07/34/352740734.db2.gz RAUZKYNWWWWZEC-NSCUHMNNSA-N 0 0 245.141 3.198 10 30 BGEERN N#Cc1ccc(Br)cc1-n1cccc1 ZINC000232479484 352742723 /nfs/dbraw/zinc/74/27/23/352742723.db2.gz BDRQHUKWLSXZKG-UHFFFAOYSA-N 0 0 247.095 3.111 10 30 BGEERN C=CC(=O)Cc1csc2ccccc12 ZINC000232485050 352746914 /nfs/dbraw/zinc/74/69/14/352746914.db2.gz BHNRRKDVSBKBOJ-UHFFFAOYSA-N 0 0 202.278 3.199 10 30 BGEERN CC(C)(C)Sc1ccc(C=O)cc1C#N ZINC000232499880 352810748 /nfs/dbraw/zinc/81/07/48/352810748.db2.gz VELIOMDCIMDHRL-UHFFFAOYSA-N 0 0 219.309 3.261 10 30 BGEERN CC(C)(C)Sc1nccc(C#N)c1Cl ZINC000232500594 352933840 /nfs/dbraw/zinc/93/38/40/352933840.db2.gz PVQJKZRPPLVUEB-UHFFFAOYSA-N 0 0 226.732 3.497 10 30 BGEERN CC(C)=CC(=O)C[C@@H]1Cc2ccccc21 ZINC000232554771 353127939 /nfs/dbraw/zinc/12/79/39/353127939.db2.gz RXGHQGMWYPOIRK-LBPRGKRZSA-N 0 0 200.281 3.252 10 30 BGEERN CC(C)=CC(=O)C[C@H]1Cc2ccccc21 ZINC000232554859 353127948 /nfs/dbraw/zinc/12/79/48/353127948.db2.gz RXGHQGMWYPOIRK-GFCCVEGCSA-N 0 0 200.281 3.252 10 30 BGEERN CC(C)=CC(=O)Cc1ccc(Cl)s1 ZINC000232555394 353127974 /nfs/dbraw/zinc/12/79/74/353127974.db2.gz QFVPQMYVRRYTMD-UHFFFAOYSA-N 0 0 214.717 3.479 10 30 BGEERN CC#CC[C@@H]([NH3+])c1scc(C)c1Cl ZINC000232555905 353128458 /nfs/dbraw/zinc/12/84/58/353128458.db2.gz KYJNICZQUBOIBY-MRVPVSSYSA-N 0 0 213.733 3.123 10 30 BGEERN C/C=C/C(=O)c1cc(Br)ccc1F ZINC000232560982 353133693 /nfs/dbraw/zinc/13/36/93/353133693.db2.gz LVUMJAHTXBZMAO-NSCUHMNNSA-N 0 0 243.075 3.347 10 30 BGEERN C/C=C/C(=O)c1cccc(Br)c1F ZINC000232561767 353133749 /nfs/dbraw/zinc/13/37/49/353133749.db2.gz NRNLHXVDJYJTOU-DUXPYHPUSA-N 0 0 243.075 3.347 10 30 BGEERN C/C=C/C(=O)c1cccc(OC(C)C)c1 ZINC000232561961 353132489 /nfs/dbraw/zinc/13/24/89/353132489.db2.gz BNVKLNXCICCDQR-GQCTYLIASA-N 0 0 204.269 3.233 10 30 BGEERN C/C=C/C(=O)c1cccc(OC(F)(F)F)c1 ZINC000232562013 353132764 /nfs/dbraw/zinc/13/27/64/353132764.db2.gz PTQATZGEZHERKH-DUXPYHPUSA-N 0 0 230.185 3.344 10 30 BGEERN C/C=C/C(=O)c1ccccc1C(F)(F)F ZINC000232562237 353132485 /nfs/dbraw/zinc/13/24/85/353132485.db2.gz DKFQEDQQEJMVGK-GORDUTHDSA-N 0 0 214.186 3.464 10 30 BGEERN C/C=C/C(=O)c1ccccc1OC(C)C ZINC000232562321 363375626 /nfs/dbraw/zinc/37/56/26/363375626.db2.gz PAGTUSDPRPWWDE-QPJJXVBHSA-N 0 0 204.269 3.233 10 30 BGEERN C=C(C)[C@@](C)(O)Cc1ccc(Cl)cc1 ZINC000232562583 353133126 /nfs/dbraw/zinc/13/31/26/353133126.db2.gz YTSDZLRBYFTNKE-LBPRGKRZSA-N 0 0 210.704 3.210 10 30 BGEERN C/C=C/C(=O)c1cscc1Br ZINC000232563193 353133151 /nfs/dbraw/zinc/13/31/51/353133151.db2.gz AYGJPUVGMLVEJU-NSCUHMNNSA-N 0 0 231.114 3.269 10 30 BGEERN CC(C)=CC(=O)c1ccoc1Br ZINC000232563240 353735279 /nfs/dbraw/zinc/73/52/79/353735279.db2.gz LHYKWIJHNDSUHW-UHFFFAOYSA-N 0 0 229.073 3.191 10 30 BGEERN C/C=C/C(=O)c1sccc1Br ZINC000232563291 353133379 /nfs/dbraw/zinc/13/33/79/353133379.db2.gz LWXGJNKFSXQHJQ-NSCUHMNNSA-N 0 0 231.114 3.269 10 30 BGEERN CC(C)=CC(=O)c1cnc(C(F)(F)F)s1 ZINC000232563415 353735545 /nfs/dbraw/zinc/73/55/45/353735545.db2.gz UNUQZXIRVGQPOA-UHFFFAOYSA-N 0 0 235.230 3.311 10 30 BGEERN CC(C)=CC(=O)c1occc1Br ZINC000232563978 353133443 /nfs/dbraw/zinc/13/34/43/353133443.db2.gz NSOQIWJNYXQFIF-UHFFFAOYSA-N 0 0 229.073 3.191 10 30 BGEERN C=C(C)[C@](C)(O)Cc1ccc(Cl)cc1 ZINC000232568861 353134503 /nfs/dbraw/zinc/13/45/03/353134503.db2.gz YTSDZLRBYFTNKE-GFCCVEGCSA-N 0 0 210.704 3.210 10 30 BGEERN C=C(C)C(=O)Cc1ccc(F)c(Cl)c1 ZINC000232574505 353136535 /nfs/dbraw/zinc/13/65/35/353136535.db2.gz BFLSPJCHOVQBIV-UHFFFAOYSA-N 0 0 212.651 3.167 10 30 BGEERN CC(=O)/C(C)=C/c1occc1Br ZINC000232576822 353735473 /nfs/dbraw/zinc/73/54/73/353735473.db2.gz UGRSOBMWDYRJRQ-AATRIKPKSA-N 0 0 229.073 3.034 10 30 BGEERN C#CC(C)(C)OCc1ccc(Cl)nc1Cl ZINC000232579346 353137326 /nfs/dbraw/zinc/13/73/26/353137326.db2.gz KUQJSMNJBOKZOE-UHFFFAOYSA-N 0 0 244.121 3.317 10 30 BGEERN C=C(C)C(=O)c1cccc(Br)c1F ZINC000232579745 353137313 /nfs/dbraw/zinc/13/73/13/353137313.db2.gz BHRIGCZFOURFNG-UHFFFAOYSA-N 0 0 243.075 3.347 10 30 BGEERN C=C(C)C(=O)c1cccc(OC(F)(F)F)c1 ZINC000232579919 353137109 /nfs/dbraw/zinc/13/71/09/353137109.db2.gz POKMVCUEAFXUHN-UHFFFAOYSA-N 0 0 230.185 3.344 10 30 BGEERN C=CCCCCCNOCc1ccccc1 ZINC000232580453 353137869 /nfs/dbraw/zinc/13/78/69/353137869.db2.gz LPJZEDHXEOQPHI-UHFFFAOYSA-N 0 0 219.328 3.454 10 30 BGEERN C=C(C)C(=O)c1cscc1Br ZINC000232580857 353741908 /nfs/dbraw/zinc/74/19/08/353741908.db2.gz HCOILDRPQIKZDT-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN C=C(C)C(=O)c1scc(C)c1Cl ZINC000232581085 353137831 /nfs/dbraw/zinc/13/78/31/353137831.db2.gz QLAHSACBAHGYRS-UHFFFAOYSA-N 0 0 200.690 3.469 10 30 BGEERN CC(=O)/C=C(/C)c1csc(Cl)c1 ZINC000232629099 372149804 /nfs/dbraw/zinc/14/98/04/372149804.db2.gz DCDBRZYDRBPHRW-UTCJRWHESA-N 0 0 200.690 3.394 10 30 BGEERN CC#CCC(=O)c1ccc(Cl)c(F)c1 ZINC000232654857 353153787 /nfs/dbraw/zinc/15/37/87/353153787.db2.gz GWHLFQKAIQQGHS-UHFFFAOYSA-N 0 0 210.635 3.075 10 30 BGEERN CC=C=CC(=O)c1scc(C)c1Cl ZINC000232655831 353153897 /nfs/dbraw/zinc/15/38/97/353153897.db2.gz NTWDOUQYXXVBQS-UHFFFAOYSA-N 0 0 212.701 3.306 10 30 BGEERN CC#CCCC(=O)c1c(C)cccc1C ZINC000232658952 372149853 /nfs/dbraw/zinc/14/98/53/372149853.db2.gz YIIIUJLNWAHBFQ-UHFFFAOYSA-N 0 0 200.281 3.290 10 30 BGEERN CC(C)[C@@H](C)Nc1nc(Cl)c(C#N)s1 ZINC000232675761 353162041 /nfs/dbraw/zinc/16/20/41/353162041.db2.gz MKUQVAOOXPQLEW-ZCFIWIBFSA-N 0 0 229.736 3.125 10 30 BGEERN CC(C)Sc1nccc(C#N)c1Cl ZINC000232680924 353166543 /nfs/dbraw/zinc/16/65/43/353166543.db2.gz CIIHQUKSTRXUKM-UHFFFAOYSA-N 0 0 212.705 3.107 10 30 BGEERN C=C(C)C(=O)c1ccccc1OC(C)C ZINC000232689693 372153365 /nfs/dbraw/zinc/15/33/65/372153365.db2.gz GJNAMDPXHOITOF-UHFFFAOYSA-N 0 0 204.269 3.233 10 30 BGEERN CC(C)[C@H](C)Nc1nc(Cl)c(C#N)s1 ZINC000232717206 353753252 /nfs/dbraw/zinc/75/32/52/353753252.db2.gz MKUQVAOOXPQLEW-LURJTMIESA-N 0 0 229.736 3.125 10 30 BGEERN CC(C)[C@H](C)Sc1cnccc1C#N ZINC000232770849 353394030 /nfs/dbraw/zinc/39/40/30/353394030.db2.gz ATRZKOFZGBYNAK-VIFPVBQESA-N 0 0 206.314 3.090 10 30 BGEERN CC/C=C/C(=O)c1c(F)ccc(C)c1F ZINC000232798405 398243096 /nfs/dbraw/zinc/24/30/96/398243096.db2.gz SQCGQIKHBFQECT-SNAWJCMRSA-N 0 0 210.223 3.422 10 30 BGEERN CC/C=C/C(=O)c1occc1Br ZINC000232803673 353511877 /nfs/dbraw/zinc/51/18/77/353511877.db2.gz RUFJEPNIQJDXGQ-ONEGZZNKSA-N 0 0 229.073 3.191 10 30 BGEERN CC(C)[C@@H](C)Sc1cnccc1C#N ZINC000232832618 372167317 /nfs/dbraw/zinc/16/73/17/372167317.db2.gz ATRZKOFZGBYNAK-SECBINFHSA-N 0 0 206.314 3.090 10 30 BGEERN CCCCCCC[C@@]1(C)O[C@@]1(Cl)C(=O)OC ZINC000232940881 541508479 /nfs/dbraw/zinc/50/84/79/541508479.db2.gz NNCGJTULPVXRKH-NEPJUHHUSA-N 0 0 248.750 3.244 10 30 BGEERN CCCCCCC[C@@]1(C)O[C@]1(Cl)C(=O)OC ZINC000232940928 541508452 /nfs/dbraw/zinc/50/84/52/541508452.db2.gz NNCGJTULPVXRKH-VXGBXAGGSA-N 0 0 248.750 3.244 10 30 BGEERN CCCCCCC[C@]1(C)O[C@@]1(Cl)C(=O)OC ZINC000232957780 541431044 /nfs/dbraw/zinc/43/10/44/541431044.db2.gz NNCGJTULPVXRKH-RYUDHWBXSA-N 0 0 248.750 3.244 10 30 BGEERN CCCCCCC[C@]1(C)O[C@]1(Cl)C(=O)OC ZINC000232957833 541508338 /nfs/dbraw/zinc/50/83/38/541508338.db2.gz NNCGJTULPVXRKH-NWDGAFQWSA-N 0 0 248.750 3.244 10 30 BGEERN CCC(C)(C)CNc1cc(C)nc(C)c1C#N ZINC000233012720 168282423 /nfs/dbraw/zinc/28/24/23/168282423.db2.gz PZVLPSNUFWJDKI-UHFFFAOYSA-N 0 0 231.343 3.418 10 30 BGEERN CCC1(Nc2nc(Cl)c(C#N)s2)CCC1 ZINC000233060569 355359183 /nfs/dbraw/zinc/35/91/83/355359183.db2.gz JZZUJBNACMOVTN-UHFFFAOYSA-N 0 0 241.747 3.413 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1ccc(C#N)c([N+](=O)[O-])c1 ZINC000233310806 535494928 /nfs/dbraw/zinc/49/49/28/535494928.db2.gz JHBZNEFNFQDGKH-BXKDBHETSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1cccc(C#N)c1[N+](=O)[O-] ZINC000233311124 342855480 /nfs/dbraw/zinc/85/54/80/342855480.db2.gz BVYAVVAGSHUDIG-BXKDBHETSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1nc(Cl)c(C#N)s1 ZINC000233311581 342855449 /nfs/dbraw/zinc/85/54/49/342855449.db2.gz MMIISUWZUPFMAQ-RNFRBKRXSA-N 0 0 241.747 3.269 10 30 BGEERN CCC[C@@]1(CC)O[C@@]1(CCC)C(=O)OCC ZINC000233317965 541508508 /nfs/dbraw/zinc/50/85/08/541508508.db2.gz RADVAJJCGSNMRG-OLZOCXBDSA-N 0 0 228.332 3.068 10 30 BGEERN CCC[C@@]1(CC)O[C@]1(CCC)C(=O)OCC ZINC000233317978 541508711 /nfs/dbraw/zinc/50/87/11/541508711.db2.gz RADVAJJCGSNMRG-CHWSQXEVSA-N 0 0 228.332 3.068 10 30 BGEERN CCC[C@@]1(C(=O)OCC)O[C@@]1(CC)CCC ZINC000233367245 541508993 /nfs/dbraw/zinc/50/89/93/541508993.db2.gz RADVAJJCGSNMRG-STQMWFEESA-N 0 0 228.332 3.068 10 30 BGEERN CCC[C@]1(CC)O[C@]1(CCC)C(=O)OCC ZINC000233367333 541509168 /nfs/dbraw/zinc/50/91/68/541509168.db2.gz RADVAJJCGSNMRG-QWHCGFSZSA-N 0 0 228.332 3.068 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1ccc(C#N)c([N+](=O)[O-])c1 ZINC000233432206 342862402 /nfs/dbraw/zinc/86/24/02/342862402.db2.gz JHBZNEFNFQDGKH-JOYOIKCWSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1cccc(C#N)c1[N+](=O)[O-] ZINC000233434528 342862424 /nfs/dbraw/zinc/86/24/24/342862424.db2.gz BVYAVVAGSHUDIG-JOYOIKCWSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1nc(Cl)c(C#N)s1 ZINC000233437775 342862404 /nfs/dbraw/zinc/86/24/04/342862404.db2.gz MMIISUWZUPFMAQ-NKWVEPMBSA-N 0 0 241.747 3.269 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1ccc(C#N)c([N+](=O)[O-])c1 ZINC000233438984 342862456 /nfs/dbraw/zinc/86/24/56/342862456.db2.gz JHBZNEFNFQDGKH-CABZTGNLSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1cccc(C#N)c1[N+](=O)[O-] ZINC000233441341 342863120 /nfs/dbraw/zinc/86/31/20/342863120.db2.gz BVYAVVAGSHUDIG-CABZTGNLSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1nc(Cl)c(C#N)s1 ZINC000233445279 342863172 /nfs/dbraw/zinc/86/31/72/342863172.db2.gz MMIISUWZUPFMAQ-BQBZGAKWSA-N 0 0 241.747 3.269 10 30 BGEERN CCO/C=C/C(=O)c1csc(Cl)c1 ZINC000233640687 541508736 /nfs/dbraw/zinc/50/87/36/541508736.db2.gz DUKKTLRBUYUKAM-ONEGZZNKSA-N 0 0 216.689 3.134 10 30 BGEERN CCO[C@@H](C#N)c1ccc(C)c(Cl)c1 ZINC000233740752 342880339 /nfs/dbraw/zinc/88/03/39/342880339.db2.gz PYDPVEBBRJRQHX-NSHDSACASA-N 0 0 209.676 3.250 10 30 BGEERN CCO[C@H](C#N)c1ccc(C)c(Cl)c1 ZINC000233771260 342882686 /nfs/dbraw/zinc/88/26/86/342882686.db2.gz PYDPVEBBRJRQHX-LLVKDONJSA-N 0 0 209.676 3.250 10 30 BGEERN C=C(C)C(=O)c1ccc(C)c(C)c1OC ZINC000234792498 344266277 /nfs/dbraw/zinc/26/62/77/344266277.db2.gz IBVOMPBKPRZWNY-UHFFFAOYSA-N 0 0 204.269 3.071 10 30 BGEERN C=C(C)C(=O)c1ccc(Cl)c(OC)c1 ZINC000234811426 344269335 /nfs/dbraw/zinc/26/93/35/344269335.db2.gz GQIPXGHPOCPXBS-UHFFFAOYSA-N 0 0 210.660 3.107 10 30 BGEERN COc1cc(C(=O)C=C(C)C)ccc1Cl ZINC000234811799 343664213 /nfs/dbraw/zinc/66/42/13/343664213.db2.gz OWIILPNZRZFFER-UHFFFAOYSA-N 0 0 224.687 3.498 10 30 BGEERN COc1cc(C)c(C(=O)C=C(C)C)cc1C ZINC000234812071 344269216 /nfs/dbraw/zinc/26/92/16/344269216.db2.gz WETXQLFYXWICHR-UHFFFAOYSA-N 0 0 218.296 3.461 10 30 BGEERN C/C=C/C(=O)c1ccc(Cl)c(OC)c1 ZINC000234821909 344270977 /nfs/dbraw/zinc/27/09/77/344270977.db2.gz IHSLCZCYQQNCDL-ONEGZZNKSA-N 0 0 210.660 3.107 10 30 BGEERN C=C[C@H](C)Nc1ccc(Cl)c(OC)c1 ZINC000234828052 344270893 /nfs/dbraw/zinc/27/08/93/344270893.db2.gz WJJFFIJPQNBZTE-QMMMGPOBSA-N 0 0 211.692 3.335 10 30 BGEERN C=C[C@@H](C)Nc1ccc(Cl)c(OC)c1 ZINC000234833904 344274119 /nfs/dbraw/zinc/27/41/19/344274119.db2.gz WJJFFIJPQNBZTE-MRVPVSSYSA-N 0 0 211.692 3.335 10 30 BGEERN COc1ccc(C(=O)C=C(C)C)c(C)c1 ZINC000234880932 344436013 /nfs/dbraw/zinc/43/60/13/344436013.db2.gz DTVIHADZVZNILJ-UHFFFAOYSA-N 0 0 204.269 3.153 10 30 BGEERN C[C@@H](C#N)n1ccc2cccc(Cl)c21 ZINC000235060631 344758544 /nfs/dbraw/zinc/75/85/44/344758544.db2.gz AHUVNNRUDKEJBC-QMMMGPOBSA-N 0 0 204.660 3.379 10 30 BGEERN C[C@@H](C#N)C(=O)c1cc(Cl)sc1Cl ZINC000235071890 344762585 /nfs/dbraw/zinc/76/25/85/344762585.db2.gz GKOXKPRUCNQKDK-BYPYZUCNSA-N 0 0 234.107 3.397 10 30 BGEERN Cc1csc(C(=O)[C@@H](C)C#N)c1Cl ZINC000235073081 343731857 /nfs/dbraw/zinc/73/18/57/343731857.db2.gz QVFDFVHPFJPFTB-YFKPBYRVSA-N 0 0 213.689 3.052 10 30 BGEERN C=C[C@@H](C)Nc1ccc2ncsc2c1 ZINC000235220717 344849277 /nfs/dbraw/zinc/84/92/77/344849277.db2.gz WJNJNCPZYZXPLQ-MRVPVSSYSA-N 0 0 204.298 3.283 10 30 BGEERN C=C[C@@H](C)Nc1cccc(Br)c1 ZINC000235237869 344852963 /nfs/dbraw/zinc/85/29/63/344852963.db2.gz WVZDCWPJEAJYOX-MRVPVSSYSA-N 0 0 226.117 3.436 10 30 BGEERN C=C[C@@H](C)Nc1ccc(F)c(F)c1F ZINC000235239193 344852761 /nfs/dbraw/zinc/85/27/61/344852761.db2.gz KMZYZSCEALAOFN-ZCFIWIBFSA-N 0 0 201.191 3.090 10 30 BGEERN Cc1cnc([C@@H](C)Nc2ccc(C#N)cc2F)o1 ZINC000235241007 134590070 /nfs/dbraw/zinc/59/00/70/134590070.db2.gz CWJCDFFLKLNIBJ-SECBINFHSA-N 0 0 245.257 3.167 10 30 BGEERN Cc1cnc([C@@H](C)Nc2ccc(F)cc2C#N)o1 ZINC000235243153 344856883 /nfs/dbraw/zinc/85/68/83/344856883.db2.gz ATUNKQZMQQMDPH-SECBINFHSA-N 0 0 245.257 3.167 10 30 BGEERN C=C[C@@H](C)Nc1c(F)cc(F)cc1F ZINC000235254681 344861143 /nfs/dbraw/zinc/86/11/43/344861143.db2.gz CZJWEXNZNXNUEF-ZCFIWIBFSA-N 0 0 201.191 3.090 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@]1(C#N)NCc1ccccc1 ZINC000235269502 344864689 /nfs/dbraw/zinc/86/46/89/344864689.db2.gz LANPOJLEHQWXGZ-CZUORRHYSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@H]1CC=C(C(=O)Cc2ccoc2)CC1 ZINC000235290912 343949690 /nfs/dbraw/zinc/94/96/90/343949690.db2.gz RNLQPAUARUSFEM-JTQLQIEISA-N 0 0 204.269 3.138 10 30 BGEERN C[C@@H](S)Cc1ccc(Br)cc1 ZINC000235302828 344879190 /nfs/dbraw/zinc/87/91/90/344879190.db2.gz DDKOWRMOTAHULH-SSDOTTSWSA-N 0 0 231.158 3.310 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@@]1(C#N)NCc1ccccc1 ZINC000235339674 344887777 /nfs/dbraw/zinc/88/77/77/344887777.db2.gz LANPOJLEHQWXGZ-CJNGLKHVSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@H](C#N)n1ccc2cccc(Cl)c21 ZINC000235408043 344904592 /nfs/dbraw/zinc/90/45/92/344904592.db2.gz AHUVNNRUDKEJBC-MRVPVSSYSA-N 0 0 204.660 3.379 10 30 BGEERN Cc1csc(C(=O)[C@H](C)C#N)c1Cl ZINC000235421834 344907583 /nfs/dbraw/zinc/90/75/83/344907583.db2.gz QVFDFVHPFJPFTB-RXMQYKEDSA-N 0 0 213.689 3.052 10 30 BGEERN Cc1cnc([C@H](C)[NH2+]CCCCC(C)(C)C#N)o1 ZINC000235507006 357873480 /nfs/dbraw/zinc/87/34/80/357873480.db2.gz OPOCPXDNBQPFPC-LBPRGKRZSA-N 0 0 249.358 3.354 10 30 BGEERN Cc1cnc([C@H](C)Nc2ccc(C#N)cc2F)o1 ZINC000235516196 344928120 /nfs/dbraw/zinc/92/81/20/344928120.db2.gz CWJCDFFLKLNIBJ-VIFPVBQESA-N 0 0 245.257 3.167 10 30 BGEERN C=C[C@H](C)Nc1ccc(F)c(F)c1F ZINC000235527622 344930149 /nfs/dbraw/zinc/93/01/49/344930149.db2.gz KMZYZSCEALAOFN-LURJTMIESA-N 0 0 201.191 3.090 10 30 BGEERN C=C[C@H](C)Nc1cccc(Br)c1 ZINC000235528314 344930355 /nfs/dbraw/zinc/93/03/55/344930355.db2.gz WVZDCWPJEAJYOX-QMMMGPOBSA-N 0 0 226.117 3.436 10 30 BGEERN Cc1cnc([C@H](C)Nc2ccc(F)cc2C#N)o1 ZINC000235530859 344932379 /nfs/dbraw/zinc/93/23/79/344932379.db2.gz ATUNKQZMQQMDPH-VIFPVBQESA-N 0 0 245.257 3.167 10 30 BGEERN C=C[C@H](C)Nc1c(F)cc(F)cc1F ZINC000235538108 344933700 /nfs/dbraw/zinc/93/37/00/344933700.db2.gz CZJWEXNZNXNUEF-LURJTMIESA-N 0 0 201.191 3.090 10 30 BGEERN C=C[C@H](C)Nc1ccc2ncsc2c1 ZINC000235557638 344940925 /nfs/dbraw/zinc/94/09/25/344940925.db2.gz WJNJNCPZYZXPLQ-QMMMGPOBSA-N 0 0 204.298 3.283 10 30 BGEERN C[C@H]1CC(C)(C)C[C@]1(C#N)NCc1ccccc1 ZINC000235560978 344943757 /nfs/dbraw/zinc/94/37/57/344943757.db2.gz LANPOJLEHQWXGZ-XJKSGUPXSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@H](S)Cc1ccc(Br)cc1 ZINC000235565900 350719772 /nfs/dbraw/zinc/71/97/72/350719772.db2.gz DDKOWRMOTAHULH-ZETCQYMHSA-N 0 0 231.158 3.310 10 30 BGEERN C[C@H]1CC(C)(C)C[C@@]1(C#N)NCc1ccccc1 ZINC000235606789 344953351 /nfs/dbraw/zinc/95/33/51/344953351.db2.gz LANPOJLEHQWXGZ-BBRMVZONSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1CC=C(C(=O)Cc2ccoc2)CC1 ZINC000235616357 344955698 /nfs/dbraw/zinc/95/56/98/344955698.db2.gz RNLQPAUARUSFEM-SNVBAGLBSA-N 0 0 204.269 3.138 10 30 BGEERN C=CC(=O)c1cc(C)c(Br)cc1C ZINC000235738975 345822761 /nfs/dbraw/zinc/82/27/61/345822761.db2.gz YKLXAZSWJWNXMT-UHFFFAOYSA-N 0 0 239.112 3.435 10 30 BGEERN C=CC(=O)c1cc(C)n(C(C)(C)C)c1C ZINC000235739042 345822729 /nfs/dbraw/zinc/82/27/29/345822729.db2.gz SLVKQYLUUDFWIK-UHFFFAOYSA-N 0 0 205.301 3.229 10 30 BGEERN Cc1cc(C)c(C(=O)CCC#N)cc1C ZINC000235744072 345842285 /nfs/dbraw/zinc/84/22/85/345842285.db2.gz SGODMFMQORKCTO-UHFFFAOYSA-N 0 0 201.269 3.098 10 30 BGEERN C=CC(=O)c1sc(C)cc1Br ZINC000235759924 345844886 /nfs/dbraw/zinc/84/48/86/345844886.db2.gz BEWQXZLFOYBDOJ-UHFFFAOYSA-N 0 0 231.114 3.188 10 30 BGEERN CC(=CO)C(=O)c1cccc(Br)c1 ZINC000235761846 345851821 /nfs/dbraw/zinc/85/18/21/345851821.db2.gz MJPSSJFKZRHKFZ-SREVYHEPSA-N 0 0 241.084 3.094 10 30 BGEERN C=CC(=O)c1cccc(C)c1Br ZINC000235776341 345867312 /nfs/dbraw/zinc/86/73/12/345867312.db2.gz WFTLJXFFAKAGRC-UHFFFAOYSA-N 0 0 225.085 3.126 10 30 BGEERN Cc1ccnc(N=[N+]=[N-])c1Br ZINC000235786683 344133157 /nfs/dbraw/zinc/13/31/57/344133157.db2.gz YGLIMLURCDHTME-UHFFFAOYSA-N 0 0 213.038 3.094 10 30 BGEERN C=CC(=O)c1cc(Br)sc1C ZINC000235806887 345917269 /nfs/dbraw/zinc/91/72/69/345917269.db2.gz NUBHVVTYDNVGRJ-UHFFFAOYSA-N 0 0 231.114 3.188 10 30 BGEERN C#CCCC(=O)c1scc(C)c1Cl ZINC000235825900 345938289 /nfs/dbraw/zinc/93/82/89/345938289.db2.gz BDGVFUMLNQLRRZ-UHFFFAOYSA-N 0 0 212.701 3.306 10 30 BGEERN C=CC(=O)c1cc(Br)c(C)s1 ZINC000235826715 344141693 /nfs/dbraw/zinc/14/16/93/344141693.db2.gz ZERZHAZDQRIQSH-UHFFFAOYSA-N 0 0 231.114 3.188 10 30 BGEERN Cc1nc(N=[N+]=[N-])ccc1Br ZINC000235846518 345947076 /nfs/dbraw/zinc/94/70/76/345947076.db2.gz CBZCUNRQLFVMDU-UHFFFAOYSA-N 0 0 213.038 3.094 10 30 BGEERN Cc1ccc(CN[C@@H]2CCC[C@@H]2C#N)cc1Cl ZINC000235855336 398117141 /nfs/dbraw/zinc/11/71/41/398117141.db2.gz IKUJIQQYBBGJAN-TZMCWYRMSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1ccc(CN[C@@H]2CCC[C@H]2C#N)cc1Cl ZINC000235856074 262918905 /nfs/dbraw/zinc/91/89/05/262918905.db2.gz IKUJIQQYBBGJAN-GXTWGEPZSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1ccc(CN[C@H]2CCC[C@@H]2C#N)cc1Cl ZINC000235860539 388375979 /nfs/dbraw/zinc/37/59/79/388375979.db2.gz IKUJIQQYBBGJAN-OCCSQVGLSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1ccc(CN[C@H]2CCC[C@H]2C#N)cc1Cl ZINC000235860873 388376203 /nfs/dbraw/zinc/37/62/03/388376203.db2.gz IKUJIQQYBBGJAN-JSGCOSHPSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1ccc(NCc2ccccc2)c(C#N)c1 ZINC000235885417 345956805 /nfs/dbraw/zinc/95/68/05/345956805.db2.gz RGDMIMOQOFEGOJ-UHFFFAOYSA-N 0 0 222.291 3.479 10 30 BGEERN Cc1cccc(NCc2ccccc2)c1C#N ZINC000235908025 345956700 /nfs/dbraw/zinc/95/67/00/345956700.db2.gz MNYUJZPMBRLZNA-UHFFFAOYSA-N 0 0 222.291 3.479 10 30 BGEERN Cc1ccc(CC2=CC(=O)CC2)c(Cl)c1 ZINC000235910385 345958764 /nfs/dbraw/zinc/95/87/64/345958764.db2.gz AHTAXKLZEIIDOJ-UHFFFAOYSA-N 0 0 220.699 3.480 10 30 BGEERN Cc1coc(Sc2cc(C)nc(C)c2C#N)n1 ZINC000235944254 384987880 /nfs/dbraw/zinc/98/78/80/384987880.db2.gz XFAFEBZXVZLYTD-UHFFFAOYSA-N 0 0 245.307 3.018 10 30 BGEERN C=CC(=O)c1cc(Cl)cc(Br)c1 ZINC000236032042 344283482 /nfs/dbraw/zinc/28/34/82/344283482.db2.gz MFOHISVXDXFMNM-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN N#Cc1cc(Cl)c(Br)s1 ZINC000236034731 346185303 /nfs/dbraw/zinc/18/53/03/346185303.db2.gz OXFJDBXVGSQUSF-UHFFFAOYSA-N 0 0 222.494 3.036 10 30 BGEERN C=CC(=O)c1cc(Cl)sc1Cl ZINC000236034769 346185231 /nfs/dbraw/zinc/18/52/31/346185231.db2.gz VEFHREUTOCEXKO-UHFFFAOYSA-N 0 0 207.081 3.424 10 30 BGEERN C=C=CC(=O)c1cc(Cl)sc1Cl ZINC000236034815 346185132 /nfs/dbraw/zinc/18/51/32/346185132.db2.gz OBJCZSWGQJCXRM-UHFFFAOYSA-N 0 0 219.092 3.261 10 30 BGEERN N#CCC(=O)c1cc(Cl)sc1Cl ZINC000236034829 346185369 /nfs/dbraw/zinc/18/53/69/346185369.db2.gz RFXDTPFTTUVDPI-UHFFFAOYSA-N 0 0 220.080 3.151 10 30 BGEERN O=C(C1=CCCCC1)c1ncccc1Cl ZINC000236036276 346185284 /nfs/dbraw/zinc/18/52/84/346185284.db2.gz ZRNAEFVTHNGFSQ-UHFFFAOYSA-N 0 0 221.687 3.418 10 30 BGEERN O=CCCSCc1ccccc1Cl ZINC000236040055 346185415 /nfs/dbraw/zinc/18/54/15/346185415.db2.gz TVTVLTWXTDLCSL-UHFFFAOYSA-N 0 0 214.717 3.162 10 30 BGEERN C=CC(=O)c1ccc(Cl)cc1Br ZINC000236042326 344287808 /nfs/dbraw/zinc/28/78/08/344287808.db2.gz DHMJQERPSMPVQO-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN C=CC(=O)Cc1cc(Cl)ccc1Cl ZINC000236047036 346186505 /nfs/dbraw/zinc/18/65/05/346186505.db2.gz IIZUGVCUCRUOLR-UHFFFAOYSA-N 0 0 215.079 3.291 10 30 BGEERN [N-]=[N+]=Nc1ncc(Br)cc1Cl ZINC000236050545 344288004 /nfs/dbraw/zinc/28/80/04/344288004.db2.gz YXFHXUGRIZLHQJ-UHFFFAOYSA-N 0 0 233.456 3.439 10 30 BGEERN N#CCNc1cccc(Cl)c1Br ZINC000236052105 350728699 /nfs/dbraw/zinc/72/86/99/350728699.db2.gz IJJMBCBWMBKGHU-UHFFFAOYSA-N 0 0 245.507 3.038 10 30 BGEERN C=CC(=O)c1cc(Cl)ccc1Br ZINC000236055115 410569354 /nfs/dbraw/zinc/56/93/54/410569354.db2.gz KUJMQAZCMBGJEB-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN O=C(c1ccc(Cl)nc1)C1=CCCCC1 ZINC000236055447 344288693 /nfs/dbraw/zinc/28/86/93/344288693.db2.gz OKLFYLZDOIVCHF-UHFFFAOYSA-N 0 0 221.687 3.418 10 30 BGEERN O=C(C1=CCCCCC1)C(F)(F)Cl ZINC000236124342 346193854 /nfs/dbraw/zinc/19/38/54/346193854.db2.gz GNJVKWRAPMWMAF-UHFFFAOYSA-N 0 0 208.635 3.278 10 30 BGEERN O=C(C1=CCCCC1)C(F)(F)C(F)(F)F ZINC000236142070 344302483 /nfs/dbraw/zinc/30/24/83/344302483.db2.gz ZHGCYOPLGGKJRV-UHFFFAOYSA-N 0 0 228.160 3.254 10 30 BGEERN C=CC(=O)c1c(F)ccc(Br)c1F ZINC000236151853 346200503 /nfs/dbraw/zinc/20/05/03/346200503.db2.gz NTRCYWCJENXUIG-UHFFFAOYSA-N 0 0 247.038 3.096 10 30 BGEERN C=CC(=O)c1ccc(F)c2ccccc12 ZINC000236158531 346200281 /nfs/dbraw/zinc/20/02/81/346200281.db2.gz AOFMCLHOOVGESB-UHFFFAOYSA-N 0 0 200.212 3.348 10 30 BGEERN C=CC(=O)c1cc(F)c(Br)cc1F ZINC000236173636 344307964 /nfs/dbraw/zinc/30/79/64/344307964.db2.gz FCFCMDLEKMBMBU-UHFFFAOYSA-N 0 0 247.038 3.096 10 30 BGEERN C#CCCC(=O)c1ccc(Cl)c(F)c1 ZINC000236174081 346205280 /nfs/dbraw/zinc/20/52/80/346205280.db2.gz IOMSCDYBSLBVMU-UHFFFAOYSA-N 0 0 210.635 3.075 10 30 BGEERN N#Cc1ccc(NCc2ccccc2)c(F)c1F ZINC000236201048 344316994 /nfs/dbraw/zinc/31/69/94/344316994.db2.gz RGGWJMLULMVSBT-UHFFFAOYSA-N 0 0 244.244 3.449 10 30 BGEERN O=C(C1=CCCC1)c1cc(F)ccc1F ZINC000236229265 346212747 /nfs/dbraw/zinc/21/27/47/346212747.db2.gz BHWYZFNTZYMQHP-UHFFFAOYSA-N 0 0 208.207 3.258 10 30 BGEERN C=C[C@H]([NH3+])c1cc(Cl)sc1Cl ZINC000236300530 344354356 /nfs/dbraw/zinc/35/43/56/344354356.db2.gz ANSCPJVRMUJGLE-YFKPBYRVSA-N 0 0 208.113 3.241 10 30 BGEERN O=C(c1ccccn1)C1=CCCCCC1 ZINC000236393468 346234777 /nfs/dbraw/zinc/23/47/77/346234777.db2.gz IWNIFHFIFIXJDL-UHFFFAOYSA-N 0 0 201.269 3.155 10 30 BGEERN O=C(c1cncs1)C1=CCCCCC1 ZINC000236393545 346234886 /nfs/dbraw/zinc/23/48/86/346234886.db2.gz XTPNQPMBZQCRFS-UHFFFAOYSA-N 0 0 207.298 3.216 10 30 BGEERN O=C(C1=CCCCCC1)[C@@H]1CCSC1 ZINC000236399593 346234890 /nfs/dbraw/zinc/23/48/90/346234890.db2.gz WYVWJRYWCZMYFE-LLVKDONJSA-N 0 0 210.342 3.199 10 30 BGEERN O=C(C1=CCCCCC1)[C@H]1CCSC1 ZINC000236400643 346235694 /nfs/dbraw/zinc/23/56/94/346235694.db2.gz WYVWJRYWCZMYFE-NSHDSACASA-N 0 0 210.342 3.199 10 30 BGEERN O=C(Cc1ccsc1)C1=CCCCC1 ZINC000236404792 346235837 /nfs/dbraw/zinc/23/58/37/346235837.db2.gz RPLJQJSGZVIJGC-UHFFFAOYSA-N 0 0 206.310 3.360 10 30 BGEERN O=C(C=C1CCCCC1)Cc1cncs1 ZINC000236405589 346235606 /nfs/dbraw/zinc/23/56/06/346235606.db2.gz UFNLMDYKKVEURA-UHFFFAOYSA-N 0 0 221.325 3.145 10 30 BGEERN N#Cc1nc2ccccc2cc1-c1ccc(C=O)o1 ZINC000236425792 632937604 /nfs/dbraw/zinc/93/76/04/632937604.db2.gz YENUUADYJPQTAH-UHFFFAOYSA-N 0 0 248.241 3.179 10 30 BGEERN S[C@@H]1CCc2c1cccc2Br ZINC000236598300 346254785 /nfs/dbraw/zinc/25/47/85/346254785.db2.gz AWGWSXICOHSJEQ-SECBINFHSA-N 0 0 229.142 3.366 10 30 BGEERN S[C@H]1CCc2c1cccc2Br ZINC000236606997 346258808 /nfs/dbraw/zinc/25/88/08/346258808.db2.gz AWGWSXICOHSJEQ-VIFPVBQESA-N 0 0 229.142 3.366 10 30 BGEERN N#Cc1cc(Br)cc2ccoc21 ZINC000237984667 582662618 /nfs/dbraw/zinc/66/26/18/582662618.db2.gz OOAXNWDVRJQAJK-UHFFFAOYSA-N 0 0 222.041 3.067 10 30 BGEERN C#CC1(c2ccc(Br)cc2)CC1 ZINC000237999557 541344412 /nfs/dbraw/zinc/34/44/12/541344412.db2.gz FAUGGFKVUTUGGF-UHFFFAOYSA-N 0 0 221.097 3.114 10 30 BGEERN N#Cc1cccc2ccc(Br)cc12 ZINC000238023621 360534282 /nfs/dbraw/zinc/53/42/82/360534282.db2.gz USWWKEOPCJEWAJ-UHFFFAOYSA-N 0 0 232.080 3.474 10 30 BGEERN C#CC1(c2cccc(Br)c2)CC1 ZINC000238025204 537813992 /nfs/dbraw/zinc/81/39/92/537813992.db2.gz IDJDDAONGUABRR-UHFFFAOYSA-N 0 0 221.097 3.114 10 30 BGEERN N#Cc1cccc(C2CC2)c1Br ZINC000238048521 360540950 /nfs/dbraw/zinc/54/09/50/360540950.db2.gz RGMRQYMPIJTABN-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN [N-]=[N+]=Nc1nccc2c(Br)c[nH]c21 ZINC000238051382 360543767 /nfs/dbraw/zinc/54/37/67/360543767.db2.gz UZTABNHFBSTBOI-UHFFFAOYSA-N 0 0 238.048 3.267 10 30 BGEERN CC#Cc1cccc(-c2ccccc2N)c1 ZINC000238053916 642777731 /nfs/dbraw/zinc/77/77/31/642777731.db2.gz GTPGJOZZZMRWOF-UHFFFAOYSA-N 0 0 207.276 3.307 10 30 BGEERN N#Cc1cccc(Br)c1C1CC1 ZINC000238065205 344959614 /nfs/dbraw/zinc/95/96/14/344959614.db2.gz CWTPSSFGMZGRBM-UHFFFAOYSA-N 0 0 222.085 3.198 10 30 BGEERN C=C(C)C(=O)Oc1cc(Cl)cc(Cl)c1 ZINC000238067629 360543051 /nfs/dbraw/zinc/54/30/51/360543051.db2.gz UFAJQXLLSIFMNW-UHFFFAOYSA-N 0 0 231.078 3.475 10 30 BGEERN C#Cc1ccc([Si](C)(C)C(C)(C)C)cc1 ZINC000238114396 384494032 /nfs/dbraw/zinc/49/40/32/384494032.db2.gz DUIQFINIMLSXIG-UHFFFAOYSA-N 0 0 216.400 3.383 10 30 BGEERN CC(C)(C)OC(=O)NCCCCCCS ZINC000238139011 387157719 /nfs/dbraw/zinc/15/77/19/387157719.db2.gz UKCPAESMCGEPNP-UHFFFAOYSA-N 0 0 233.377 3.001 10 30 BGEERN CCCCCCOc1cccc(N)c1C#N ZINC000238196979 343251314 /nfs/dbraw/zinc/25/13/14/343251314.db2.gz SXSYKFXLDYZQQA-UHFFFAOYSA-N 0 0 218.300 3.100 10 30 BGEERN CC(C)C(OCCCCCC=O)C(C)C ZINC000238210016 344321938 /nfs/dbraw/zinc/32/19/38/344321938.db2.gz DOEUFLVDZISXJS-UHFFFAOYSA-N 0 0 214.349 3.443 10 30 BGEERN CCCc1[nH]c2ccc(C)cc2c1CC#N ZINC000238235750 360736051 /nfs/dbraw/zinc/73/60/51/360736051.db2.gz SHFFJMHLKGHGKD-UHFFFAOYSA-N 0 0 212.296 3.495 10 30 BGEERN CCOC(=O)c1cc(Cl)c(Cl)cc1C#N ZINC000238256505 360762517 /nfs/dbraw/zinc/76/25/17/360762517.db2.gz DIEYIIGRPRIYKY-UHFFFAOYSA-N 0 0 244.077 3.042 10 30 BGEERN COc1ccc(F)cc1C#C[Si](C)(C)C ZINC000238351180 344411270 /nfs/dbraw/zinc/41/12/70/344411270.db2.gz SMYKLLWLZRQNLF-UHFFFAOYSA-N 0 0 222.335 3.063 10 30 BGEERN C=C(Br)[C@](C)(OC)c1ccccc1 ZINC000238374434 187466135 /nfs/dbraw/zinc/46/61/35/187466135.db2.gz AUNZIISONUNHLA-NSHDSACASA-N 0 0 241.128 3.457 10 30 BGEERN C=C[C@H](C)c1cc(C)c2c(c1O)C(=O)CC2 ZINC000238376271 343255577 /nfs/dbraw/zinc/25/55/77/343255577.db2.gz UUXVQHKOJMCSOA-QMMMGPOBSA-N 0 0 216.280 3.119 10 30 BGEERN CSc1cc(C#N)cc(C(F)(F)F)c1 ZINC000238403321 345041925 /nfs/dbraw/zinc/04/19/25/345041925.db2.gz KBLXUQGLNSBWNH-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN CSc1cc(C#N)ccc1C(F)(F)F ZINC000238403376 345042099 /nfs/dbraw/zinc/04/20/99/345042099.db2.gz ITGUEPDRZAVEPP-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN C=C(Br)[C@@](C)(OC)c1ccccc1 ZINC000238410101 187983172 /nfs/dbraw/zinc/98/31/72/187983172.db2.gz AUNZIISONUNHLA-LLVKDONJSA-N 0 0 241.128 3.457 10 30 BGEERN CSc1cccc(C#N)c1C(F)(F)F ZINC000238422727 361034743 /nfs/dbraw/zinc/03/47/43/361034743.db2.gz IYFLLHIIFZKMEO-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN CSc1cccc(C(F)(F)F)c1C#N ZINC000238423157 361031036 /nfs/dbraw/zinc/03/10/36/361031036.db2.gz FAAFICYRRQLNBG-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN Cc1ccc(CC#N)c(Cl)c1Cl ZINC000238463432 345053373 /nfs/dbraw/zinc/05/33/73/345053373.db2.gz GUDQPQUNNRHTQS-UHFFFAOYSA-N 0 0 200.068 3.368 10 30 BGEERN Cc1cc(C#C[Si](C)(C)C)ccc1F ZINC000238476430 345058587 /nfs/dbraw/zinc/05/85/87/345058587.db2.gz GADWPOYGYYGAAZ-UHFFFAOYSA-N 0 0 206.336 3.363 10 30 BGEERN Cc1ccccc1OCCCCCC=O ZINC000238482802 344107373 /nfs/dbraw/zinc/10/73/73/344107373.db2.gz WAHPTCFOSPRPHD-UHFFFAOYSA-N 0 0 206.285 3.133 10 30 BGEERN Cc1ccc(F)cc1C#C[Si](C)(C)C ZINC000238495659 345060174 /nfs/dbraw/zinc/06/01/74/345060174.db2.gz USHLLTSDMVMHCI-UHFFFAOYSA-N 0 0 206.336 3.363 10 30 BGEERN Cc1cc(Cl)c(CC#N)cc1Cl ZINC000238496721 345063264 /nfs/dbraw/zinc/06/32/64/345063264.db2.gz SXEKVGBQVOHLPR-UHFFFAOYSA-N 0 0 200.068 3.368 10 30 BGEERN CC1=CC[C@H]2[C@@H](C1)[C@@H]1C[C@H]2C[C@@]12O[C@@H]2C ZINC000238506057 259325468 /nfs/dbraw/zinc/32/54/68/259325468.db2.gz VKPRTBDRPNWOGL-FDFVQJQPSA-N 0 0 204.313 3.156 10 30 BGEERN N#Cc1ccc(-c2ccccc2)c(Cl)n1 ZINC000238515287 345067679 /nfs/dbraw/zinc/06/76/79/345067679.db2.gz JHWASOVTQSOXEA-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN N#Cc1cccc(Cl)c1OC(F)(F)F ZINC000238520506 345067216 /nfs/dbraw/zinc/06/72/16/345067216.db2.gz JSIYPCQORNHLSJ-UHFFFAOYSA-N 0 0 221.565 3.110 10 30 BGEERN N#CCc1cccc(Cl)c1OC(F)(F)F ZINC000238520582 361135712 /nfs/dbraw/zinc/13/57/12/361135712.db2.gz FGUMOXUTHAXQCJ-UHFFFAOYSA-N 0 0 235.592 3.305 10 30 BGEERN Cc1cc(F)cc(C#C[Si](C)(C)C)c1 ZINC000238526882 345070575 /nfs/dbraw/zinc/07/05/75/345070575.db2.gz FOEDFSYWUOOJAA-UHFFFAOYSA-N 0 0 206.336 3.363 10 30 BGEERN Cc1cc(F)ccc1C#C[Si](C)(C)C ZINC000238532161 345071221 /nfs/dbraw/zinc/07/12/21/345071221.db2.gz WZQBKRXOBYALGP-UHFFFAOYSA-N 0 0 206.336 3.363 10 30 BGEERN N#CCc1ccc(OC(F)(F)F)cc1Cl ZINC000238534289 398339162 /nfs/dbraw/zinc/33/91/62/398339162.db2.gz BMYGICVYGYOZNI-UHFFFAOYSA-N 0 0 235.592 3.305 10 30 BGEERN N#Cc1cc(OC(F)(F)F)ccc1Cl ZINC000238534691 345071758 /nfs/dbraw/zinc/07/17/58/345071758.db2.gz YHDLTXSDPRIECM-UHFFFAOYSA-N 0 0 221.565 3.110 10 30 BGEERN N#Cc1cccc(OC(F)(F)F)c1Cl ZINC000238535828 361142287 /nfs/dbraw/zinc/14/22/87/361142287.db2.gz XUTSDIJRXIPPSB-UHFFFAOYSA-N 0 0 221.565 3.110 10 30 BGEERN N#CCc1cccc(OC(F)(F)F)c1Cl ZINC000238536013 345072430 /nfs/dbraw/zinc/07/24/30/345072430.db2.gz XDPQUHPUEHMIAC-UHFFFAOYSA-N 0 0 235.592 3.305 10 30 BGEERN N#CCc1c(Cl)cccc1OC(F)(F)F ZINC000238536168 361141796 /nfs/dbraw/zinc/14/17/96/361141796.db2.gz QDEOPFCOTIAAEU-UHFFFAOYSA-N 0 0 235.592 3.305 10 30 BGEERN Cc1cccc(OCCCCCC=O)c1 ZINC000238539075 344108724 /nfs/dbraw/zinc/10/87/24/344108724.db2.gz SEOZRWMWRKKTJI-UHFFFAOYSA-N 0 0 206.285 3.133 10 30 BGEERN Cc1ccc(C#C[Si](C)(C)C)cc1F ZINC000238541519 361146898 /nfs/dbraw/zinc/14/68/98/361146898.db2.gz KETJYBVPEYCRTR-UHFFFAOYSA-N 0 0 206.336 3.363 10 30 BGEERN N#Cc1cccc(Br)c1C(F)F ZINC000238543591 361146564 /nfs/dbraw/zinc/14/65/64/361146564.db2.gz NLOOROGYVINPKE-UHFFFAOYSA-N 0 0 232.027 3.258 10 30 BGEERN C=CCCNc1ccc2c(ccn2C)c1 ZINC000238551631 642816335 /nfs/dbraw/zinc/81/63/35/642816335.db2.gz SFDGVHPBISJAFM-UHFFFAOYSA-N 0 0 200.285 3.166 10 30 BGEERN N#Cc1cc(Cl)c(F)c(C(F)(F)F)c1 ZINC000238557660 361150251 /nfs/dbraw/zinc/15/02/51/361150251.db2.gz MUXUEJNYYQLXEH-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN N#CCc1cccc(Br)c1Cl ZINC000238558976 361149649 /nfs/dbraw/zinc/14/96/49/361149649.db2.gz JFZBZXFNUIULCL-UHFFFAOYSA-N 0 0 230.492 3.169 10 30 BGEERN C=CCc1c(Cl)nc(C2CC2)nc1Cl ZINC000238561807 345077049 /nfs/dbraw/zinc/07/70/49/345077049.db2.gz JNPGPUFWHQVAHP-UHFFFAOYSA-N 0 0 229.110 3.389 10 30 BGEERN N#CCc1cccc(Cl)c1C(F)(F)F ZINC000238563596 361153299 /nfs/dbraw/zinc/15/32/99/361153299.db2.gz DLFMQLNPQLPTSZ-UHFFFAOYSA-N 0 0 219.593 3.425 10 30 BGEERN N#CCc1c(F)cc(Br)cc1Cl ZINC000238569383 345079565 /nfs/dbraw/zinc/07/95/65/345079565.db2.gz AXXBGVYKMPJQES-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN C=CCOCc1ccc(C(F)(F)F)cc1 ZINC000238571060 361157617 /nfs/dbraw/zinc/15/76/17/361157617.db2.gz QUTDNSPTTPOSIB-UHFFFAOYSA-N 0 0 216.202 3.408 10 30 BGEERN O=CCCc1cc(Cl)ccc1Br ZINC000238581970 345084365 /nfs/dbraw/zinc/08/43/65/345084365.db2.gz KGGFTVAKDJUSKM-UHFFFAOYSA-N 0 0 247.519 3.234 10 30 BGEERN N#Cc1cc(Br)c(Cl)cc1F ZINC000238589851 345083623 /nfs/dbraw/zinc/08/36/23/345083623.db2.gz OCWBEXYTQWBJFI-UHFFFAOYSA-N 0 0 234.455 3.113 10 30 BGEERN O=CCCc1c(Cl)cccc1Br ZINC000238602484 345089616 /nfs/dbraw/zinc/08/96/16/345089616.db2.gz DPRBHTKGOBCCEF-UHFFFAOYSA-N 0 0 247.519 3.234 10 30 BGEERN N#Cc1cc(Br)cc(C(F)F)c1 ZINC000238604747 361164879 /nfs/dbraw/zinc/16/48/79/361164879.db2.gz SJEOHZWKAWBOLP-UHFFFAOYSA-N 0 0 232.027 3.258 10 30 BGEERN O=CCCCCCOC1CCCCCC1 ZINC000238608572 344108756 /nfs/dbraw/zinc/10/87/56/344108756.db2.gz UZWFLFOFZUNRKE-UHFFFAOYSA-N 0 0 212.333 3.485 10 30 BGEERN N#Cc1c(Cl)cc(C(F)F)nc1Cl ZINC000238652926 361172260 /nfs/dbraw/zinc/17/22/60/361172260.db2.gz KJTWRCUBNWTONO-UHFFFAOYSA-N 0 0 223.009 3.198 10 30 BGEERN N#CCCCCCCCc1ccc(C=O)[nH]1 ZINC000238678481 385261349 /nfs/dbraw/zinc/26/13/49/385261349.db2.gz HLNLFVXMKOIKAC-UHFFFAOYSA-N 0 0 218.300 3.234 10 30 BGEERN N#Cc1ccc(CF)c(C(F)(F)F)c1 ZINC000238692085 361180207 /nfs/dbraw/zinc/18/02/07/361180207.db2.gz XAMOIWYIYQOPPO-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN N#Cc1cc(C(F)(F)F)ccc1CF ZINC000238692189 361180480 /nfs/dbraw/zinc/18/04/80/361180480.db2.gz BTVRPYVXOCVZTE-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN N#Cc1cc(C(F)F)ccc1Br ZINC000238694117 345111465 /nfs/dbraw/zinc/11/14/65/345111465.db2.gz XLUOBPBKQYHBFV-UHFFFAOYSA-N 0 0 232.027 3.258 10 30 BGEERN N#Cc1ccc(C(F)F)cc1Br ZINC000238694802 387928950 /nfs/dbraw/zinc/92/89/50/387928950.db2.gz ZDLHEYYAFVFOJZ-UHFFFAOYSA-N 0 0 232.027 3.258 10 30 BGEERN N#Cc1c(Br)cccc1C(F)F ZINC000238701897 345113860 /nfs/dbraw/zinc/11/38/60/345113860.db2.gz SDQONHCXAPJCLM-UHFFFAOYSA-N 0 0 232.027 3.258 10 30 BGEERN N#Cc1cccc(C(F)F)c1Br ZINC000238702031 345114176 /nfs/dbraw/zinc/11/41/76/345114176.db2.gz NBZKDCUZMBGHSV-UHFFFAOYSA-N 0 0 232.027 3.258 10 30 BGEERN C=C(Cl)Cc1cccc(Cl)c1O ZINC000238720266 411318564 /nfs/dbraw/zinc/31/85/64/411318564.db2.gz SXQBSLNRHAGJBC-UHFFFAOYSA-N 0 0 203.068 3.341 10 30 BGEERN N#CC[C@@H]1CCC[C@H]1Cc1ccc(O)cc1 ZINC000238727397 343258358 /nfs/dbraw/zinc/25/83/58/343258358.db2.gz VRLHXGJYCNLYDF-STQMWFEESA-N 0 0 215.296 3.265 10 30 BGEERN N#CC[C@@H]1CCC[C@@H]1Cc1ccc(O)cc1 ZINC000238727462 343258159 /nfs/dbraw/zinc/25/81/59/343258159.db2.gz VRLHXGJYCNLYDF-QWHCGFSZSA-N 0 0 215.296 3.265 10 30 BGEERN C=C[C@]1(C)Cc2occ(C)c2[C@H]2OC(=O)C(=C)[C@H]21 ZINC000238761835 259325609 /nfs/dbraw/zinc/32/56/09/259325609.db2.gz VXZIFOKTSURLNL-UMVBOHGHSA-N 0 0 244.290 3.107 10 30 BGEERN CC(C)([C@@H]1CC[C@@H]2O[C@@H]2C1)[C@@H]1CC[C@H]2O[C@H]2C1 ZINC000238809036 188548603 /nfs/dbraw/zinc/54/86/03/188548603.db2.gz HVMHLMJYHBAOPL-IZMFDJJNSA-N 0 0 236.355 3.148 10 30 BGEERN N#Cc1ccc(SCc2ccccc2)o1 ZINC000238854712 187505225 /nfs/dbraw/zinc/50/52/25/187505225.db2.gz OVQAICXVLBGDFF-UHFFFAOYSA-N 0 0 215.277 3.444 10 30 BGEERN ON=Cc1ccc(F)c(Oc2ccccc2)c1 ZINC000242463444 527643271 /nfs/dbraw/zinc/64/32/71/527643271.db2.gz DBGJLFKUOLXQGH-UHFFFAOYSA-N 0 0 231.226 3.426 10 30 BGEERN CC(=NO)c1csc(-c2ccccc2)n1 ZINC000242495117 519350515 /nfs/dbraw/zinc/35/05/15/519350515.db2.gz FVKOYJDOHUHQMZ-UHFFFAOYSA-N 0 0 218.281 3.008 10 30 BGEERN CCCCCCCCN1C=CN(C)[C@H]1C ZINC000242687735 538108652 /nfs/dbraw/zinc/10/86/52/538108652.db2.gz UTIVYPYHYFXWEK-CYBMUJFWSA-N 0 0 210.365 3.412 10 30 BGEERN CCOC(C)=NOc1ccccc1C(F)(F)F ZINC000242687812 521627767 /nfs/dbraw/zinc/62/77/67/521627767.db2.gz UWJWTGMDCUCCBH-UHFFFAOYSA-N 0 0 247.216 3.454 10 30 BGEERN C(=N/N=C/c1ccccc1)c1ccccc1 ZINC000245264345 373241416 /nfs/dbraw/zinc/24/14/16/373241416.db2.gz CWLGEPSKQDNHIO-XTZWMPCRSA-N 0 0 208.264 3.140 10 30 BGEERN CC[C@H](C#N)OC(=O)[C@H]1C[C@H]1C1CCCCC1 ZINC000246339223 644582262 /nfs/dbraw/zinc/58/22/62/644582262.db2.gz FGQKFBLRXNSWJF-AGIUHOORSA-N 0 0 235.327 3.048 10 30 BGEERN CC[C@H](C#N)OC(=O)[C@@H]1C[C@H]1C1CCCCC1 ZINC000246339230 644582283 /nfs/dbraw/zinc/58/22/83/644582283.db2.gz FGQKFBLRXNSWJF-FRRDWIJNSA-N 0 0 235.327 3.048 10 30 BGEERN C#C[C@H](C)OC(=O)[C@H]1C[C@H]1c1cccc(Cl)c1 ZINC000246600083 644597917 /nfs/dbraw/zinc/59/79/17/644597917.db2.gz QLIRDWJXRWAKLL-XDTLVQLUSA-N 0 0 248.709 3.008 10 30 BGEERN CCCCCCOc1ccc(C=NO)cc1 ZINC000249813701 643375452 /nfs/dbraw/zinc/37/54/52/643375452.db2.gz QYDNPDYSYAFFQI-UHFFFAOYSA-N 0 0 221.300 3.454 10 30 BGEERN CCCOc1ccc2ccccc2c1C=NO ZINC000250034774 643774577 /nfs/dbraw/zinc/77/45/77/643774577.db2.gz PUFNZJGBLWUPAE-UHFFFAOYSA-N 0 0 229.279 3.437 10 30 BGEERN ON=Cc1cccc(OCc2ccc(F)cc2)c1 ZINC000250048429 643645367 /nfs/dbraw/zinc/64/53/67/643645367.db2.gz FYJSZLMYWFXQKQ-UHFFFAOYSA-N 0 0 245.253 3.213 10 30 BGEERN ON=Cc1ccc(OCc2ccccc2F)cc1 ZINC000250083818 644747495 /nfs/dbraw/zinc/74/74/95/644747495.db2.gz MTRHSWTWMALCFG-UHFFFAOYSA-N 0 0 245.253 3.213 10 30 BGEERN ON=Cc1ccccc1OCc1ccc(F)cc1 ZINC000250190217 643668269 /nfs/dbraw/zinc/66/82/69/643668269.db2.gz IUBMYWIOUDJIKO-UHFFFAOYSA-N 0 0 245.253 3.213 10 30 BGEERN CSC(=NC#N)N(Cc1ccccc1)C(C)C ZINC000250518834 362808842 /nfs/dbraw/zinc/80/88/42/362808842.db2.gz RWZQDYXXJKHEAZ-UHFFFAOYSA-N 0 0 247.367 3.097 10 30 BGEERN N#C[C@@H]1CCCC[C@@H]1[NH2+][C@H]1C[C@@H]1c1ccccc1 ZINC000250828254 369601120 /nfs/dbraw/zinc/60/11/20/369601120.db2.gz ZPKWGMRLYAJBTP-FZKCQIBNSA-N 0 0 240.350 3.214 10 30 BGEERN N#C[C@@H]1CCCC[C@@H]1[NH2+][C@H]1C[C@H]1c1ccccc1 ZINC000250828255 369600729 /nfs/dbraw/zinc/60/07/29/369600729.db2.gz ZPKWGMRLYAJBTP-VGWMRTNUSA-N 0 0 240.350 3.214 10 30 BGEERN N#C[C@@H]1CCCC[C@@H]1[NH2+][C@@H]1C[C@H]1c1ccccc1 ZINC000250828256 369601446 /nfs/dbraw/zinc/60/14/46/369601446.db2.gz ZPKWGMRLYAJBTP-YHUYYLMFSA-N 0 0 240.350 3.214 10 30 BGEERN Cc1ccc(COc2ccc(C=NO)cc2)cc1 ZINC000251509416 644807275 /nfs/dbraw/zinc/80/72/75/644807275.db2.gz YZTLIJZLYKZLKA-UHFFFAOYSA-N 0 0 241.290 3.382 10 30 BGEERN C[C@H](N[C@@H]1CCC[C@H]1C#N)c1ccccc1F ZINC000251535290 135070746 /nfs/dbraw/zinc/07/07/46/135070746.db2.gz NMFJCRUDFHMSLC-COPLHBTASA-N 0 0 232.302 3.169 10 30 BGEERN C[C@H](N[C@H]1CCC[C@H]1C#N)c1ccccc1F ZINC000251535302 135070801 /nfs/dbraw/zinc/07/08/01/135070801.db2.gz NMFJCRUDFHMSLC-MJVIPROJSA-N 0 0 232.302 3.169 10 30 BGEERN C[C@@H]1CC[C@](C#N)(NCc2ccccc2)C[C@H]1C ZINC000251593256 362889534 /nfs/dbraw/zinc/88/95/34/362889534.db2.gz CKPDRFNRIHSTAO-FMKPAKJESA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1CC[C@@](C#N)(NCc2ccccc2)C[C@H]1C ZINC000251593260 362889347 /nfs/dbraw/zinc/88/93/47/362889347.db2.gz CKPDRFNRIHSTAO-IIAWOOMASA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1CC[C@@](Br)(C#N)C[C@H]1C ZINC000251665018 362896129 /nfs/dbraw/zinc/89/61/29/362896129.db2.gz GFOIUVGCRLYPQF-HLTSFMKQSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1CC[C@](Br)(C#N)C[C@H]1C ZINC000251665872 362896353 /nfs/dbraw/zinc/89/63/53/362896353.db2.gz GFOIUVGCRLYPQF-IWSPIJDZSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1CCC[C@@](Br)(C#N)[C@H]1C ZINC000251893060 362978850 /nfs/dbraw/zinc/97/88/50/362978850.db2.gz RXOAWSWWOHLYQG-HRDYMLBCSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1CCC[C@](Br)(C#N)[C@H]1C ZINC000251893061 362978543 /nfs/dbraw/zinc/97/85/43/362978543.db2.gz RXOAWSWWOHLYQG-VGMNWLOBSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1CCC[C@](C#N)(NCc2ccccc2)[C@H]1C ZINC000251950098 362992831 /nfs/dbraw/zinc/99/28/31/362992831.db2.gz WSRUXFLWVYXLHS-IJEWVQPXSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1CCC[C@@](C#N)(NCc2ccccc2)[C@H]1C ZINC000251950099 362993387 /nfs/dbraw/zinc/99/33/87/362993387.db2.gz WSRUXFLWVYXLHS-YCPHGPKFSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1C[C@H](C)C[C@@](C#N)(NCc2ccccc2)C1 ZINC000252138508 388604655 /nfs/dbraw/zinc/60/46/55/388604655.db2.gz MVVRFXITIPADEU-FOLVSLTJSA-N 0 0 242.366 3.495 10 30 BGEERN C[C@@H]1C[C@H](C)C[C@@](Br)(C#N)C1 ZINC000252142368 363165904 /nfs/dbraw/zinc/16/59/04/363165904.db2.gz NKQQSUBPLFCHBA-AYMMMOKOSA-N 0 0 216.122 3.100 10 30 BGEERN C[C@@H]1CCCC[C@@H]1C[NH2+][C@H]1CCCC[C@H]1C#N ZINC000252197938 370001823 /nfs/dbraw/zinc/00/18/23/370001823.db2.gz SQWPFBIECJDRTP-BARDWOONSA-N 0 0 234.387 3.485 10 30 BGEERN C[C@@H]1CCCC[C@@H]1C[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000252197939 370001522 /nfs/dbraw/zinc/00/15/22/370001522.db2.gz SQWPFBIECJDRTP-LXTVHRRPSA-N 0 0 234.387 3.485 10 30 BGEERN C[C@@H]1CCCC[C@@H]1C[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000252197940 370001280 /nfs/dbraw/zinc/00/12/80/370001280.db2.gz SQWPFBIECJDRTP-TUVASFSCSA-N 0 0 234.387 3.485 10 30 BGEERN C[C@@H]1C[C@@H]1c1ccc(CN[C@H]2CCC[C@@H]2C#N)o1 ZINC000252203306 135086843 /nfs/dbraw/zinc/08/68/43/135086843.db2.gz WRIWEZNFMVTDEB-RFHZTLPTSA-N 0 0 244.338 3.185 10 30 BGEERN C[C@@H]1C[C@@H]1c1ccc(CN[C@@H]2CCC[C@H]2C#N)o1 ZINC000252203307 135086897 /nfs/dbraw/zinc/08/68/97/135086897.db2.gz WRIWEZNFMVTDEB-UVLXDEKHSA-N 0 0 244.338 3.185 10 30 BGEERN C[C@@H]1C[C@@H]1c1ccc(CN[C@H]2CCC[C@H]2C#N)o1 ZINC000252203308 135086793 /nfs/dbraw/zinc/08/67/93/135086793.db2.gz WRIWEZNFMVTDEB-XWUBHJNHSA-N 0 0 244.338 3.185 10 30 BGEERN C[C@@H]1CC[C@H]([NH2+][C@@H]2CCCC[C@H]2C#N)[C@@H](C)C1 ZINC000252207030 370001609 /nfs/dbraw/zinc/00/16/09/370001609.db2.gz XICMLZMVUZISIW-CAEXGNQWSA-N 0 0 234.387 3.483 10 30 BGEERN C[C@@H]1CC[C@H]([NH2+][C@@H]2CCCC[C@H]2C#N)[C@H](C)C1 ZINC000252207032 370001804 /nfs/dbraw/zinc/00/18/04/370001804.db2.gz XICMLZMVUZISIW-NIFZNCRKSA-N 0 0 234.387 3.483 10 30 BGEERN CCCCCOc1ccc(C=NO)cc1 ZINC000252364459 345516551 /nfs/dbraw/zinc/51/65/51/345516551.db2.gz IKJRLDJQEIFGAF-UHFFFAOYSA-N 0 0 207.273 3.064 10 30 BGEERN CC(=NO)c1ccc2c(c1)Cc1ccccc1-2 ZINC000252369904 644848222 /nfs/dbraw/zinc/84/82/22/644848222.db2.gz APZPUDOAVIELNU-UHFFFAOYSA-N 0 0 223.275 3.456 10 30 BGEERN COc1ccc2cc(C(C)=NO)ccc2c1 ZINC000252369928 525622480 /nfs/dbraw/zinc/62/24/80/525622480.db2.gz FKUMAWUBPURONA-UHFFFAOYSA-N 0 0 215.252 3.047 10 30 BGEERN ON=Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000252370074 345516629 /nfs/dbraw/zinc/51/66/29/345516629.db2.gz NJFUMSDVJZXMKK-UHFFFAOYSA-N 0 0 221.643 3.408 10 30 BGEERN CC(=NO)c1cc(F)c(Cl)cc1Cl ZINC000252370083 363230596 /nfs/dbraw/zinc/23/05/96/363230596.db2.gz OMAZGDUJSVMPFV-UHFFFAOYSA-N 0 0 222.046 3.331 10 30 BGEERN ON=Cc1ccc(-c2nc3ccccc3s2)o1 ZINC000252370092 711945467 /nfs/dbraw/zinc/94/54/67/711945467.db2.gz PDWPGABNLBUDMD-UHFFFAOYSA-N 0 0 244.275 3.364 10 30 BGEERN CCC(=NO)c1ccc(Br)cc1 ZINC000252370101 363230442 /nfs/dbraw/zinc/23/04/42/363230442.db2.gz PZVIKFISRYRNFR-UHFFFAOYSA-N 0 0 228.089 3.037 10 30 BGEERN ON=C1CCc2ccc(-c3ccccc3)cc21 ZINC000252485888 527643413 /nfs/dbraw/zinc/64/34/13/527643413.db2.gz BKQSTNQPVSGLIM-UHFFFAOYSA-N 0 0 223.275 3.478 10 30 BGEERN CCC(=NO)/C(C)=C\c1ccc(F)cc1 ZINC000252515133 521066987 /nfs/dbraw/zinc/06/69/87/521066987.db2.gz HKROEBDHHKMNBZ-CKUBTSKZSA-N 0 0 207.248 3.469 10 30 BGEERN CCC(=NO)/C(C)=C/c1ccc(F)cc1 ZINC000252515134 521067413 /nfs/dbraw/zinc/06/74/13/521067413.db2.gz HKROEBDHHKMNBZ-YAERWZOESA-N 0 0 207.248 3.469 10 30 BGEERN ON=C1CCCc2[nH]c3ccc(Cl)cc3c21 ZINC000252586809 527642936 /nfs/dbraw/zinc/64/29/36/527642936.db2.gz SSVFKGAOHIFRII-UHFFFAOYSA-N 0 0 234.686 3.336 10 30 BGEERN CC1(C)CC[C@H]([NH2+][C@H]2CCCC[C@H]2C#N)C1 ZINC000253311057 370168915 /nfs/dbraw/zinc/16/89/15/370168915.db2.gz UVHHZENELDXWKI-AVGNSLFASA-N 0 0 220.360 3.237 10 30 BGEERN CC1(C)CC[C@H]([NH2+][C@@H]2CCCC[C@H]2C#N)C1 ZINC000253311058 370169185 /nfs/dbraw/zinc/16/91/85/370169185.db2.gz UVHHZENELDXWKI-RWMBFGLXSA-N 0 0 220.360 3.237 10 30 BGEERN CC(C)=C1C[C@@H]2[C@H](CC[C@]2(C)O)C(C)=CC1=O ZINC000253390306 574421249 /nfs/dbraw/zinc/42/12/49/574421249.db2.gz RHBOHEXDGUVIIY-KYOSRNDESA-N 0 0 234.339 3.019 10 30 endogenous,in-man BGEERN CC(C)=C1C[C@@H]2[C@@H](CC[C@]2(C)O)C(C)=CC1=O ZINC000253390307 168091129 /nfs/dbraw/zinc/09/11/29/168091129.db2.gz RHBOHEXDGUVIIY-LNSITVRQSA-N 0 0 234.339 3.019 10 30 endogenous,in-man BGEERN Cc1ccccc1COc1ccc(/C=N/O)cc1 ZINC000253567687 179286443 /nfs/dbraw/zinc/28/64/43/179286443.db2.gz KIXGTFZBPWIGQX-MHWRWJLKSA-N 0 0 241.290 3.382 10 30 BGEERN O/N=C/c1cccc(OCc2cccc(F)c2)c1 ZINC000253578871 527590055 /nfs/dbraw/zinc/59/00/55/527590055.db2.gz YWNCNZMCHUZBCG-CXUHLZMHSA-N 0 0 245.253 3.213 10 30 BGEERN C=C1COC(=O)[C@]12C[C@@H]1CCC[C@@H](C)[C@]1(C)C2 ZINC000253596239 324191561 /nfs/dbraw/zinc/19/15/61/324191561.db2.gz OVXAYHNZXBOVPV-WCUVEOEZSA-N 0 0 234.339 3.322 10 30 BGEERN CN(C)c1ccc(C=Nc2ccc(C#N)cc2)cc1 ZINC000254295969 388634983 /nfs/dbraw/zinc/63/49/83/388634983.db2.gz WADFRUHCCOUNGW-UHFFFAOYSA-N 0 0 249.317 3.375 10 30 BGEERN O=[N+]([O-])c1cccc(C=Nc2ccccc2O)c1 ZINC000254300585 345700236 /nfs/dbraw/zinc/70/02/36/345700236.db2.gz DMQAKUSKPGNNGO-UHFFFAOYSA-N 0 0 242.234 3.051 10 30 BGEERN CCOC=Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000254349925 398308499 /nfs/dbraw/zinc/30/84/99/398308499.db2.gz IEHONSQTXGWTKD-SECBINFHSA-N 0 0 248.351 3.441 10 30 BGEERN CCOC=Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000254349930 398308739 /nfs/dbraw/zinc/30/87/39/398308739.db2.gz IEHONSQTXGWTKD-VIFPVBQESA-N 0 0 248.351 3.441 10 30 BGEERN C(=Nc1ccc2c(c1)OCO2)c1cccs1 ZINC000254352447 518380211 /nfs/dbraw/zinc/38/02/11/518380211.db2.gz TWKCGCHKEUVNLF-UHFFFAOYSA-N 0 0 231.276 3.227 10 30 BGEERN N#Cc1cccc(N=Cc2cccc(O)c2)c1 ZINC000254378292 388715034 /nfs/dbraw/zinc/71/50/34/388715034.db2.gz QHKCVUVGJUPMQH-UHFFFAOYSA-N 0 0 222.247 3.014 10 30 BGEERN Cc1ccc(C=Nc2ccc(C)cc2O)o1 ZINC000254386778 388734058 /nfs/dbraw/zinc/73/40/58/388734058.db2.gz XGZODPVBKWSTTK-UHFFFAOYSA-N 0 0 215.252 3.353 10 30 BGEERN COc1cccc(N=Cc2ccc(C#N)cc2)c1 ZINC000254396008 388736813 /nfs/dbraw/zinc/73/68/13/388736813.db2.gz DSUFJCSLQMYCJV-UHFFFAOYSA-N 0 0 236.274 3.317 10 30 BGEERN O=[N+]([O-])c1ccc(C=Nc2ccccc2)cc1 ZINC000254402587 527347367 /nfs/dbraw/zinc/34/73/67/527347367.db2.gz GKSAMSVGROLNRA-UHFFFAOYSA-N 0 0 226.235 3.345 10 30 BGEERN Cc1cc(C)cc(N=Cc2ccc(O)cc2O)c1 ZINC000254407478 388743812 /nfs/dbraw/zinc/74/38/12/388743812.db2.gz KFTBJWBJFAWYOS-UHFFFAOYSA-N 0 0 241.290 3.465 10 30 BGEERN COc1ccc(N=Cc2ccc(O)cc2)cc1 ZINC000254506095 345700981 /nfs/dbraw/zinc/70/09/81/345700981.db2.gz JFVWOEIMTLSAAO-UHFFFAOYSA-N 0 0 227.263 3.151 10 30 BGEERN Cc1ccc(N=Cc2ccc(O)cc2O)cc1F ZINC000254512969 388813780 /nfs/dbraw/zinc/81/37/80/388813780.db2.gz GMKGSMLWXBWFSQ-UHFFFAOYSA-N 0 0 245.253 3.296 10 30 BGEERN O=[N+]([O-])c1ccc(N=Cc2cccs2)cc1 ZINC000254740776 345711686 /nfs/dbraw/zinc/71/16/86/345711686.db2.gz ZDNQNPWNUJXJNB-UHFFFAOYSA-N 0 0 232.264 3.407 10 30 BGEERN Cc1ccc(N=Cc2cccnc2)cc1C ZINC000254761123 388360666 /nfs/dbraw/zinc/36/06/66/388360666.db2.gz JRDVCCDNYREMHX-UHFFFAOYSA-N 0 0 210.280 3.449 10 30 BGEERN O=[N+]([O-])c1cccc(N=Cc2cccs2)c1 ZINC000254854161 345717842 /nfs/dbraw/zinc/71/78/42/345717842.db2.gz VDUDJYIQWMDARI-UHFFFAOYSA-N 0 0 232.264 3.407 10 30 BGEERN CC(N=Nc1nc2ccccc2s1)=NO ZINC000255968993 343761397 /nfs/dbraw/zinc/76/13/97/343761397.db2.gz DGDGKVHGYVTVRT-UHFFFAOYSA-N 0 0 220.257 3.188 10 30 BGEERN CC1(C)[C@H]2CC[C@](C)(C2)[C@]12CC(=O)C=CO2 ZINC000255990066 535095759 /nfs/dbraw/zinc/09/57/59/535095759.db2.gz NKHUZICKJDIEGB-GDLCADMTSA-N 0 0 220.312 3.075 10 30 BGEERN CC(=O)c1cccc(N=Cc2ccncc2)c1 ZINC000256005730 345765132 /nfs/dbraw/zinc/76/51/32/345765132.db2.gz UZEOLCGRQMNBCA-UHFFFAOYSA-N 0 0 224.263 3.035 10 30 BGEERN Cc1ccc(C=Nc2ccccc2O)cc1 ZINC000256012476 345764769 /nfs/dbraw/zinc/76/47/69/345764769.db2.gz XZRRPUOQQMEJEF-UHFFFAOYSA-N 0 0 211.264 3.451 10 30 BGEERN COc1ccc(C=NC(=O)OC(C)(C)C)cc1 ZINC000256171048 345766159 /nfs/dbraw/zinc/76/61/59/345766159.db2.gz OLARTLQIVCKFTH-UHFFFAOYSA-N 0 0 235.283 3.049 10 30 BGEERN COC(=O)c1ccc(C=Nc2ccccc2)cc1 ZINC000256271757 345763496 /nfs/dbraw/zinc/76/34/96/345763496.db2.gz LUQFLQBIMGTTCL-UHFFFAOYSA-N 0 0 239.274 3.224 10 30 BGEERN C[C@@H]1CC[C@@H]2[C@@H]1[C@@H]1[C@@H](CC[C@]23CO3)C1(C)C ZINC000256512937 574422699 /nfs/dbraw/zinc/42/26/99/574422699.db2.gz XPGWKKLDFXNBPJ-BQVODAHPSA-N 0 0 220.356 3.484 10 30 endogenous,in-man BGEERN CC1=CC[C@H]2[C@@H](C1)[C@@H]1C[C@H]2C[C@]12O[C@@H]2C ZINC000256603881 388696439 /nfs/dbraw/zinc/69/64/39/388696439.db2.gz VKPRTBDRPNWOGL-CLHCLYRXSA-N 0 0 204.313 3.156 10 30 BGEERN CC1=CC[C@H]2[C@@H](C1)[C@@H]1C[C@H]2C[C@]12O[C@H]2C ZINC000256603886 388695766 /nfs/dbraw/zinc/69/57/66/388695766.db2.gz VKPRTBDRPNWOGL-DHRKEOQWSA-N 0 0 204.313 3.156 10 30 BGEERN CC1=CC[C@H]2[C@@H](C1)[C@@H]1C[C@H]2C[C@@]12O[C@H]2C ZINC000256603891 388696089 /nfs/dbraw/zinc/69/60/89/388696089.db2.gz VKPRTBDRPNWOGL-GHEKHTLGSA-N 0 0 204.313 3.156 10 30 BGEERN Cc1ccccc1C(=NO)c1ccccc1 ZINC000256874220 384569124 /nfs/dbraw/zinc/56/91/24/384569124.db2.gz LPPDZXBOXFRKCB-UHFFFAOYSA-N 0 0 211.264 3.222 10 30 BGEERN N#Cc1ccccc1N=Cc1cccs1 ZINC000257350843 345772899 /nfs/dbraw/zinc/77/28/99/345772899.db2.gz ANYRZUZDSGHYOY-UHFFFAOYSA-N 0 0 212.277 3.370 10 30 BGEERN COc1ccc(N=Cc2cccc(OC)c2)cc1 ZINC000257350988 345773046 /nfs/dbraw/zinc/77/30/46/345773046.db2.gz BLSMRCUXMAGGET-UHFFFAOYSA-N 0 0 241.290 3.454 10 30 BGEERN N#Cc1ccc(C=Nc2ccc(F)cc2)cc1 ZINC000257351371 345773404 /nfs/dbraw/zinc/77/34/04/345773404.db2.gz DRTPXERKQCJQAJ-UHFFFAOYSA-N 0 0 224.238 3.448 10 30 BGEERN COc1cccc(C=Nc2ccc(O)cc2)c1 ZINC000257351445 345773657 /nfs/dbraw/zinc/77/36/57/345773657.db2.gz FCPDXPPHYJNAEN-UHFFFAOYSA-N 0 0 227.263 3.151 10 30 BGEERN N#Cc1ccc(N=Cc2ccc(F)cc2)cc1 ZINC000257351800 345773700 /nfs/dbraw/zinc/77/37/00/345773700.db2.gz HEULZTAKOVCOBQ-UHFFFAOYSA-N 0 0 224.238 3.448 10 30 BGEERN C(=Nc1cnc2ccccn12)c1ccccc1 ZINC000257351862 345773591 /nfs/dbraw/zinc/77/35/91/345773591.db2.gz HNCFAUZSKXSGQV-UHFFFAOYSA-N 0 0 221.263 3.085 10 30 BGEERN COc1cccc(C=Nc2cccc(C#N)c2)c1 ZINC000257351866 345773475 /nfs/dbraw/zinc/77/34/75/345773475.db2.gz HOJPNICWAKTHFQ-UHFFFAOYSA-N 0 0 236.274 3.317 10 30 BGEERN COc1ccc(C=NN=Cc2ccccc2)cc1 ZINC000257351974 345773863 /nfs/dbraw/zinc/77/38/63/345773863.db2.gz IGKAMOVQZRNZIR-UHFFFAOYSA-N 0 0 238.290 3.148 10 30 BGEERN Oc1ccc(N=Cc2ccc(F)cc2)cc1 ZINC000257352222 344105878 /nfs/dbraw/zinc/10/58/78/344105878.db2.gz JWDYVGPRTDSNJS-UHFFFAOYSA-N 0 0 215.227 3.282 10 30 BGEERN O=[N+]([O-])c1ccccc1N=Cc1ccc(F)cc1 ZINC000257352308 345773450 /nfs/dbraw/zinc/77/34/50/345773450.db2.gz KIGFOCJTMHBULS-UHFFFAOYSA-N 0 0 244.225 3.485 10 30 BGEERN Fc1ccc(C=NN=Cc2ccc(F)cc2)cc1 ZINC000257352313 345773689 /nfs/dbraw/zinc/77/36/89/345773689.db2.gz KJTBHQBRLYYAGY-UHFFFAOYSA-N 0 0 244.244 3.418 10 30 BGEERN COc1cccc(C=Nc2ccc(C#N)cc2)c1 ZINC000257352315 345773797 /nfs/dbraw/zinc/77/37/97/345773797.db2.gz KKIDNZMKTACHPP-UHFFFAOYSA-N 0 0 236.274 3.317 10 30 BGEERN N#Cc1ccc(C=Nc2ccc(O)cc2)cc1 ZINC000257352618 345774287 /nfs/dbraw/zinc/77/42/87/345774287.db2.gz MGEDKCICRNDLEZ-UHFFFAOYSA-N 0 0 222.247 3.014 10 30 BGEERN OCc1cccc(N=Cc2ccc(F)cc2)c1 ZINC000257352860 345774465 /nfs/dbraw/zinc/77/44/65/345774465.db2.gz NXELAPKCRIHACM-UHFFFAOYSA-N 0 0 229.254 3.069 10 30 BGEERN N#Cc1cccc(N=Cc2cccs2)c1 ZINC000257352871 344105447 /nfs/dbraw/zinc/10/54/47/344105447.db2.gz NYKAUKYULGKQBB-UHFFFAOYSA-N 0 0 212.277 3.370 10 30 BGEERN O=[N+]([O-])c1ccccc1C=Nc1ccccc1O ZINC000257353393 345774243 /nfs/dbraw/zinc/77/42/43/345774243.db2.gz QWSNNIQHVZGAJP-UHFFFAOYSA-N 0 0 242.234 3.051 10 30 BGEERN N#Cc1ccc(N=Cc2cccs2)cc1 ZINC000257353531 345774153 /nfs/dbraw/zinc/77/41/53/345774153.db2.gz RSSJOVDIHURUGP-UHFFFAOYSA-N 0 0 212.277 3.370 10 30 BGEERN N#Cc1ccc(C=Nc2ccc(C#N)cc2)cc1 ZINC000257353782 345774337 /nfs/dbraw/zinc/77/43/37/345774337.db2.gz TWSUPJIQTGUEGN-UHFFFAOYSA-N 0 0 231.258 3.181 10 30 BGEERN COc1cccc(C=Nc2ccccc2)c1 ZINC000257354042 345774169 /nfs/dbraw/zinc/77/41/69/345774169.db2.gz VJHZSENXMPQTOD-UHFFFAOYSA-N 0 0 211.264 3.446 10 30 BGEERN Oc1ccc2n[nH]cc2c1C=Nc1ccccc1 ZINC000257354094 345774202 /nfs/dbraw/zinc/77/42/02/345774202.db2.gz VRHPXHHZKLTWJU-UHFFFAOYSA-N 0 0 237.262 3.019 10 30 BGEERN N#Cc1cccc(N=Cc2ccc(F)cc2)c1 ZINC000257354160 345774514 /nfs/dbraw/zinc/77/45/14/345774514.db2.gz WAHKFESQPIUUAE-UHFFFAOYSA-N 0 0 224.238 3.448 10 30 BGEERN C=C1CC[C@@H]2[C@H]([C@@H]3[C@@H]1CC[C@]3(C)O)C2(C)C ZINC000257419016 571859637 /nfs/dbraw/zinc/85/96/37/571859637.db2.gz FRMCCTDTYSRUBE-VVSAWPALSA-N 0 0 220.356 3.386 10 30 endogenous,in-man BGEERN N#Cc1cc(Br)cc(F)c1Cl ZINC000258099082 385775702 /nfs/dbraw/zinc/77/57/02/385775702.db2.gz DZXFGSQMTQRHRJ-UHFFFAOYSA-N 0 0 234.455 3.113 10 30 BGEERN N#Cc1cc(Cl)c(F)c(Br)c1 ZINC000258243862 384544835 /nfs/dbraw/zinc/54/48/35/384544835.db2.gz SXLALMNZZKVHLG-UHFFFAOYSA-N 0 0 234.455 3.113 10 30 BGEERN N#CCc1c(F)ccc(Cl)c1Br ZINC000258257873 384555271 /nfs/dbraw/zinc/55/52/71/384555271.db2.gz BMAHZLSOJVYZOR-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#Cc1cc(Br)c(F)cc1Cl ZINC000258260659 385776807 /nfs/dbraw/zinc/77/68/07/385776807.db2.gz VICVRXFAILZLSY-UHFFFAOYSA-N 0 0 234.455 3.113 10 30 BGEERN N#CCc1cc(F)c(Br)c(Cl)c1 ZINC000258357759 384570144 /nfs/dbraw/zinc/57/01/44/384570144.db2.gz LHZSQSUQSWLQSW-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#CCc1ccc(Cl)c(F)c1Br ZINC000258368849 384572449 /nfs/dbraw/zinc/57/24/49/384572449.db2.gz MMAXMBLKYDZYAW-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#CCc1ccc(Br)c(F)c1Cl ZINC000258372692 384572107 /nfs/dbraw/zinc/57/21/07/384572107.db2.gz MWSVGDINOCNMRS-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#Cc1cnc2cc(C(F)(F)F)ccc2c1 ZINC000258385613 344478783 /nfs/dbraw/zinc/47/87/83/344478783.db2.gz ZPRUCXVJDZVBHB-UHFFFAOYSA-N 0 0 222.169 3.125 10 30 BGEERN N#CCc1cc(Cl)c(F)c(Br)c1 ZINC000258474981 384595102 /nfs/dbraw/zinc/59/51/02/384595102.db2.gz XFFUPKCESFNXIP-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN N#CCc1cc(F)c(Cl)c(Br)c1 ZINC000258487833 385779172 /nfs/dbraw/zinc/77/91/72/385779172.db2.gz YLJBNRQKKLENTI-UHFFFAOYSA-N 0 0 248.482 3.308 10 30 BGEERN Cc1c(Cl)cc(Br)cc1C#N ZINC000258493894 384602431 /nfs/dbraw/zinc/60/24/31/384602431.db2.gz RILVJPLBIZZTQD-UHFFFAOYSA-N 0 0 230.492 3.283 10 30 BGEERN CC[N@H+](Cc1ccccc1)CC1(C#N)CCC1 ZINC000258644874 384935230 /nfs/dbraw/zinc/93/52/30/384935230.db2.gz MBBFOYOGENDRAO-UHFFFAOYSA-N 0 0 228.339 3.202 10 30 BGEERN N#CC(F)(F)c1ccc(F)c(Cl)c1 ZINC000258997401 384731233 /nfs/dbraw/zinc/73/12/33/384731233.db2.gz MDXZBBTWNHJQFN-UHFFFAOYSA-N 0 0 205.566 3.094 10 30 BGEERN N#CC1(Cc2ccccc2Br)CC1 ZINC000259036998 384747738 /nfs/dbraw/zinc/74/77/38/384747738.db2.gz FGCRAWDGOLBJQX-UHFFFAOYSA-N 0 0 236.112 3.295 10 30 BGEERN N#CC1(Cc2ccc(F)c(Cl)c2)CC1 ZINC000259088570 385555184 /nfs/dbraw/zinc/55/51/84/385555184.db2.gz IZUTWDMKEXVCBC-UHFFFAOYSA-N 0 0 209.651 3.325 10 30 BGEERN Cc1cc(C(C)(C)C)cc(C)c1CC=O ZINC000259134899 385656627 /nfs/dbraw/zinc/65/66/27/385656627.db2.gz MVQFQJPLQWMELK-UHFFFAOYSA-N 0 0 204.313 3.342 10 30 BGEERN Cc1ccc(Br)cc1CCC#N ZINC000259148153 385667222 /nfs/dbraw/zinc/66/72/22/385667222.db2.gz NSVZOUAQHASQLZ-UHFFFAOYSA-N 0 0 224.101 3.214 10 30 BGEERN SCCc1csc(-c2ccccc2)n1 ZINC000259305206 385178997 /nfs/dbraw/zinc/17/89/97/385178997.db2.gz NKGGHGXPXHFPAQ-UHFFFAOYSA-N 0 0 221.350 3.282 10 30 BGEERN N#CC1(Cc2cc(Cl)ccc2F)CC1 ZINC000259342612 387304268 /nfs/dbraw/zinc/30/42/68/387304268.db2.gz ZFKJYGMPWPXQDH-UHFFFAOYSA-N 0 0 209.651 3.325 10 30 BGEERN N#CCCc1csc(C2CCCC2)n1 ZINC000259417212 387303216 /nfs/dbraw/zinc/30/32/16/387303216.db2.gz UVZRRQWCWRCART-UHFFFAOYSA-N 0 0 206.314 3.257 10 30 BGEERN N#CC1(c2ncccc2Cl)CCCC1 ZINC000259511546 385532686 /nfs/dbraw/zinc/53/26/86/385532686.db2.gz BZTJVELXFKDCEU-UHFFFAOYSA-N 0 0 206.676 3.070 10 30 BGEERN Cc1cc(Cl)c(Br)cc1C#N ZINC000260002603 385645574 /nfs/dbraw/zinc/64/55/74/385645574.db2.gz HXCCJRVMPZGUME-UHFFFAOYSA-N 0 0 230.492 3.283 10 30 BGEERN N#Cc1cccc2sc(C(F)(F)F)nc21 ZINC000260145810 181144032 /nfs/dbraw/zinc/14/40/32/181144032.db2.gz IVSOVDHULNFGMF-UHFFFAOYSA-N 0 0 228.198 3.187 10 30 BGEERN C[C@@H](C#N)c1ccc2c(c1)CCC(C)(C)O2 ZINC000260346925 398079241 /nfs/dbraw/zinc/07/92/41/398079241.db2.gz WZWKYXXPXRUHKH-JTQLQIEISA-N 0 0 215.296 3.417 10 30 BGEERN C[C@H](C#N)c1ccc2c(c1)CCC(C)(C)O2 ZINC000260346929 398079414 /nfs/dbraw/zinc/07/94/14/398079414.db2.gz WZWKYXXPXRUHKH-SNVBAGLBSA-N 0 0 215.296 3.417 10 30 BGEERN N#Cc1cc(N)ccc1C1CCCCC1 ZINC000260491651 384726926 /nfs/dbraw/zinc/72/69/26/384726926.db2.gz TZUDZNZNRBSRSZ-UHFFFAOYSA-N 0 0 200.285 3.188 10 30 BGEERN COc1cccc2c1CCC[C@H]2CC#N ZINC000260500847 385820427 /nfs/dbraw/zinc/82/04/27/385820427.db2.gz SZOGTJGCUBRBHU-JTQLQIEISA-N 0 0 201.269 3.029 10 30 BGEERN N#Cc1cc(CNc2ccccc2)cs1 ZINC000260657245 538848790 /nfs/dbraw/zinc/84/87/90/538848790.db2.gz VYDRZIXGWKCCBD-UHFFFAOYSA-N 0 0 214.293 3.232 10 30 BGEERN N#CCCc1csc([C@H]2CCCS2)n1 ZINC000260836682 385984954 /nfs/dbraw/zinc/98/49/54/385984954.db2.gz FVEDCTBTLWEPOC-SECBINFHSA-N 0 0 224.354 3.167 10 30 BGEERN N#CCCc1csc([C@@H]2CCCS2)n1 ZINC000260836683 385983690 /nfs/dbraw/zinc/98/36/90/385983690.db2.gz FVEDCTBTLWEPOC-VIFPVBQESA-N 0 0 224.354 3.167 10 30 BGEERN Cc1c2cc(C#N)[nH]c2ccc1Br ZINC000260947443 188087074 /nfs/dbraw/zinc/08/70/74/188087074.db2.gz OTNFIACSSLPWBF-UHFFFAOYSA-N 0 0 235.084 3.111 10 30 BGEERN N#CCc1c(Cl)ccc(F)c1Cl ZINC000261090670 386003928 /nfs/dbraw/zinc/00/39/28/386003928.db2.gz UQRSPBIPRUHLJJ-UHFFFAOYSA-N 0 0 204.031 3.199 10 30 BGEERN N#CC1(Cc2ccc(Cl)c(F)c2)CC1 ZINC000261121308 386003562 /nfs/dbraw/zinc/00/35/62/386003562.db2.gz HHJCCGXSZJTJQH-UHFFFAOYSA-N 0 0 209.651 3.325 10 30 BGEERN CN(C)c1ccc([C@@H](C#N)c2ccccc2)cc1 ZINC000261163108 349814995 /nfs/dbraw/zinc/81/49/95/349814995.db2.gz XKRKITTTZGTGMC-INIZCTEOSA-N 0 0 236.318 3.408 10 30 BGEERN CN(C)c1ccc([C@H](C#N)c2ccccc2)cc1 ZINC000261163116 349814997 /nfs/dbraw/zinc/81/49/97/349814997.db2.gz XKRKITTTZGTGMC-MRXNPFEDSA-N 0 0 236.318 3.408 10 30 BGEERN Cc1cc(Cl)c(Br)c(C#N)c1 ZINC000261188446 386011601 /nfs/dbraw/zinc/01/16/01/386011601.db2.gz ITADGZNUWPMQST-UHFFFAOYSA-N 0 0 230.492 3.283 10 30 BGEERN N#Cc1c(Cl)ccc(F)c1Br ZINC000261213782 384590565 /nfs/dbraw/zinc/59/05/65/384590565.db2.gz QXHPKQOWDDCPGC-UHFFFAOYSA-N 0 0 234.455 3.113 10 30 BGEERN Cc1cc(Br)c(Cl)c(C#N)c1 ZINC000261217492 385807474 /nfs/dbraw/zinc/80/74/74/385807474.db2.gz SUQPMGRNTBOWHI-UHFFFAOYSA-N 0 0 230.492 3.283 10 30 BGEERN C[C@@H]1CN(Cc2ccccc2)C2=C(CCC2)C1=O ZINC000261365598 176305798 /nfs/dbraw/zinc/30/57/98/176305798.db2.gz UAPFKEJAGMEWOC-GFCCVEGCSA-N 0 0 241.334 3.145 10 30 BGEERN C[C@H]1CN(Cc2ccccc2)C2=C(CCC2)C1=O ZINC000261365599 177265549 /nfs/dbraw/zinc/26/55/49/177265549.db2.gz UAPFKEJAGMEWOC-LBPRGKRZSA-N 0 0 241.334 3.145 10 30 BGEERN N#C[C@@H](CCO[C@H]1CCCCO1)c1ccccc1 ZINC000261507049 386027457 /nfs/dbraw/zinc/02/74/57/386027457.db2.gz DTSNESOLFFGRIZ-CABCVRRESA-N 0 0 245.322 3.227 10 30 BGEERN N#C[C@H](CCO[C@H]1CCCCO1)c1ccccc1 ZINC000261507050 386027583 /nfs/dbraw/zinc/02/75/83/386027583.db2.gz DTSNESOLFFGRIZ-GJZGRUSLSA-N 0 0 245.322 3.227 10 30 BGEERN N#C[C@@H](CCO[C@@H]1CCCCO1)c1ccccc1 ZINC000261507051 386027392 /nfs/dbraw/zinc/02/73/92/386027392.db2.gz DTSNESOLFFGRIZ-HUUCEWRRSA-N 0 0 245.322 3.227 10 30 BGEERN N#C[C@H](CCO[C@@H]1CCCCO1)c1ccccc1 ZINC000261507052 386027502 /nfs/dbraw/zinc/02/75/02/386027502.db2.gz DTSNESOLFFGRIZ-LSDHHAIUSA-N 0 0 245.322 3.227 10 30 BGEERN C#CC1CCC2(CN(C(=O)OC(C)(C)C)C2)CC1 ZINC000261507143 166113619 /nfs/dbraw/zinc/11/36/19/166113619.db2.gz FXFMKMMGGBYUHW-UHFFFAOYSA-N 0 0 249.354 3.047 10 30 BGEERN N#C[C@@]1(c2ccc(Cl)cc2)CCCC(=O)C1 ZINC000261508457 386029154 /nfs/dbraw/zinc/02/91/54/386029154.db2.gz SQIZVBVWZLSHQS-CYBMUJFWSA-N 0 0 233.698 3.244 10 30 BGEERN N#C[C@]1(c2ccc(Cl)cc2)CCCC(=O)C1 ZINC000261508458 386028920 /nfs/dbraw/zinc/02/89/20/386028920.db2.gz SQIZVBVWZLSHQS-ZDUSSCGKSA-N 0 0 233.698 3.244 10 30 BGEERN N#C[C@@]1(c2cccc(Cl)c2)CCCC(=O)C1 ZINC000261508704 386029219 /nfs/dbraw/zinc/02/92/19/386029219.db2.gz WAQNWLWEURIIOA-CYBMUJFWSA-N 0 0 233.698 3.244 10 30 BGEERN N#C[C@]1(c2cccc(Cl)c2)CCCC(=O)C1 ZINC000261508705 386028994 /nfs/dbraw/zinc/02/89/94/386028994.db2.gz WAQNWLWEURIIOA-ZDUSSCGKSA-N 0 0 233.698 3.244 10 30 BGEERN C=C1CN(C(=O)OC(C)(C)C)C2(CCC2)C1 ZINC000261508891 386029059 /nfs/dbraw/zinc/02/90/59/386029059.db2.gz YAKKLNKWNZYYHK-UHFFFAOYSA-N 0 0 223.316 3.106 10 30 BGEERN Cc1cccc(NC(=O)C2(C#N)CCC2)c1Cl ZINC000266665538 135148913 /nfs/dbraw/zinc/14/89/13/135148913.db2.gz SSZHRXKPLCIAQN-UHFFFAOYSA-N 0 0 248.713 3.281 10 30 BGEERN C=C(Cl)CN[C@H](Cc1ccccc1)C(F)F ZINC000271560809 188089986 /nfs/dbraw/zinc/08/99/86/188089986.db2.gz XRWQHKDWKSEFBQ-LLVKDONJSA-N 0 0 245.700 3.205 10 30 BGEERN C=C(Cl)CN[C@@H](Cc1ccccc1)C(F)F ZINC000271560810 384615471 /nfs/dbraw/zinc/61/54/71/384615471.db2.gz XRWQHKDWKSEFBQ-NSHDSACASA-N 0 0 245.700 3.205 10 30 BGEERN Cc1ccnc(N[C@H]2CCc3ccccc32)c1C#N ZINC000273319840 398283479 /nfs/dbraw/zinc/28/34/79/398283479.db2.gz JZNIJNHPTPSFKO-HNNXBMFYSA-N 0 0 249.317 3.361 10 30 BGEERN C=C[C@@H](C)c1noc(C(C)(Cl)Cl)n1 ZINC000273721322 187399681 /nfs/dbraw/zinc/39/96/81/187399681.db2.gz JLGURHKHUNJMGR-RXMQYKEDSA-N 0 0 221.087 3.009 10 30 BGEERN C=C[C@H](C)c1noc(C(C)(Cl)Cl)n1 ZINC000273721324 397748514 /nfs/dbraw/zinc/74/85/14/397748514.db2.gz JLGURHKHUNJMGR-YFKPBYRVSA-N 0 0 221.087 3.009 10 30 BGEERN C[C@@H]1C[C@@H](CNc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000281848375 177363015 /nfs/dbraw/zinc/36/30/15/177363015.db2.gz LVKYSMDMVGFWGX-DABQJJPHSA-N 0 0 244.338 3.174 10 30 BGEERN C[C@H]1CC(CNc2ccc(C#N)cc2)C[C@H](C)O1 ZINC000281848381 188384836 /nfs/dbraw/zinc/38/48/36/188384836.db2.gz LVKYSMDMVGFWGX-RYUDHWBXSA-N 0 0 244.338 3.174 10 30 BGEERN C[C@@H]1CC(CNc2ccc(C#N)cc2)C[C@@H](C)O1 ZINC000281848388 188206191 /nfs/dbraw/zinc/20/61/91/188206191.db2.gz LVKYSMDMVGFWGX-VXGBXAGGSA-N 0 0 244.338 3.174 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1nc(Cl)c(C#N)s1 ZINC000288393318 385157451 /nfs/dbraw/zinc/15/74/51/385157451.db2.gz MMIISUWZUPFMAQ-RQJHMYQMSA-N 0 0 241.747 3.269 10 30 BGEERN Cc1nc(N[C@H]2CCc3ccccc32)ccc1C#N ZINC000291602134 180024998 /nfs/dbraw/zinc/02/49/98/180024998.db2.gz ISNLQIRVFULIFM-HNNXBMFYSA-N 0 0 249.317 3.361 10 30 BGEERN Cc1ccc([C@@H](C)Nc2ccc(C#N)c(C)n2)o1 ZINC000291659978 385906501 /nfs/dbraw/zinc/90/65/01/385906501.db2.gz OPSVUULIKTXVAI-LLVKDONJSA-N 0 0 241.294 3.336 10 30 BGEERN Cc1ccc([C@H](C)Nc2ccc(C#N)c(C)n2)o1 ZINC000291659979 385906194 /nfs/dbraw/zinc/90/61/94/385906194.db2.gz OPSVUULIKTXVAI-NSHDSACASA-N 0 0 241.294 3.336 10 30 BGEERN C=CCC(C)(C)C[NH2+]Cc1cccc(F)c1[O-] ZINC000293948590 388393917 /nfs/dbraw/zinc/39/39/17/388393917.db2.gz OUYMYDIOYMLVFX-UHFFFAOYSA-N 0 0 237.318 3.223 10 30 BGEERN C=C1C[C@]2(CCC[C@H]3CCCC[C@H]32)OC1=O ZINC000299812009 358418648 /nfs/dbraw/zinc/41/86/48/358418648.db2.gz KOTLLZYPSLHIEH-BZPMIXESSA-N 0 0 220.312 3.219 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@@H]1[NH2+][C@H]1CCC[C@@H]1C#N ZINC000300062973 176052101 /nfs/dbraw/zinc/05/21/01/176052101.db2.gz PQXJLAIXXILILY-NDBYEHHHSA-N 0 0 220.360 3.093 10 30 BGEERN C[C@@H]1CC(C)(C)C[C@@H]1[NH2+][C@H]1CCC[C@H]1C#N ZINC000300062974 176051927 /nfs/dbraw/zinc/05/19/27/176051927.db2.gz PQXJLAIXXILILY-VOAKCMCISA-N 0 0 220.360 3.093 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)N[C@H](C#N)C1CCCCC1 ZINC000300240608 226368877 /nfs/dbraw/zinc/36/88/77/226368877.db2.gz RXENCNQSCZVUQB-KWCYVHTRSA-N 0 0 248.370 3.011 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)N[C@H](C#N)C1CCCCC1 ZINC000300240609 533884545 /nfs/dbraw/zinc/88/45/45/533884545.db2.gz RXENCNQSCZVUQB-MRVWCRGKSA-N 0 0 248.370 3.011 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1cccc(C#N)c1[N+](=O)[O-] ZINC000300576170 384890462 /nfs/dbraw/zinc/89/04/62/384890462.db2.gz BVYAVVAGSHUDIG-SKDRFNHKSA-N 0 0 245.282 3.067 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1ccc(C#N)c([N+](=O)[O-])c1 ZINC000300580999 384903796 /nfs/dbraw/zinc/90/37/96/384903796.db2.gz JHBZNEFNFQDGKH-SKDRFNHKSA-N 0 0 245.282 3.067 10 30 BGEERN CC(C)(C)C#CCC(=O)[C@@]1(C)CCCS1 ZINC000300720449 360415339 /nfs/dbraw/zinc/41/53/39/360415339.db2.gz BIJDZUCEOGVQAK-CYBMUJFWSA-N 0 0 224.369 3.281 10 30 BGEERN CC(C)(C)C#CCC(=O)[C@]1(C)CCCS1 ZINC000300720450 360415687 /nfs/dbraw/zinc/41/56/87/360415687.db2.gz BIJDZUCEOGVQAK-ZDUSSCGKSA-N 0 0 224.369 3.281 10 30 BGEERN Cc1ccc(C(=O)C=C=CC(C)(C)C)o1 ZINC000300745147 360437000 /nfs/dbraw/zinc/43/70/00/360437000.db2.gz JHYDWNGQEYUWKD-UHFFFAOYSA-N 0 0 204.269 3.210 10 30 BGEERN CC(C)(C)C=C=CC(=O)C1=CCCCC1 ZINC000300751156 360454929 /nfs/dbraw/zinc/45/49/29/360454929.db2.gz LEMOQIJRNDGUBR-UHFFFAOYSA-N 0 0 204.313 3.496 10 30 BGEERN CC(C)(C)C#CCOc1cccnc1Cl ZINC000300763468 360469518 /nfs/dbraw/zinc/46/95/18/360469518.db2.gz OETLVHWACWKZCY-UHFFFAOYSA-N 0 0 223.703 3.163 10 30 BGEERN CC#CCCNc1ccc(Cl)cc1C ZINC000300780343 360502560 /nfs/dbraw/zinc/50/25/60/360502560.db2.gz QWVGEOZTCOSBEI-UHFFFAOYSA-N 0 0 207.704 3.474 10 30 BGEERN Cc1occc1C(=O)C=C=CC(C)(C)C ZINC000300801157 360514226 /nfs/dbraw/zinc/51/42/26/360514226.db2.gz VKUCDJDBCFRFCR-UHFFFAOYSA-N 0 0 204.269 3.210 10 30 BGEERN CC(C)(C)C#CC[C@H](O)c1cccs1 ZINC000300810024 360513835 /nfs/dbraw/zinc/51/38/35/360513835.db2.gz XCGUGKFJJXNXAY-JTQLQIEISA-N 0 0 208.326 3.221 10 30 BGEERN CC(C)(C)C#CC[C@@H](O)c1cccs1 ZINC000300810027 360513951 /nfs/dbraw/zinc/51/39/51/360513951.db2.gz XCGUGKFJJXNXAY-SNVBAGLBSA-N 0 0 208.326 3.221 10 30 BGEERN CC(C)=CC(=O)[C@@H]1CCCC(F)(F)C1 ZINC000300871010 352577835 /nfs/dbraw/zinc/57/78/35/352577835.db2.gz JYEXLQFVIJSMOF-SECBINFHSA-N 0 0 202.244 3.347 10 30 BGEERN CC(C)=CC(=O)[C@H]1CCCC(F)(F)C1 ZINC000300871012 363092481 /nfs/dbraw/zinc/09/24/81/363092481.db2.gz JYEXLQFVIJSMOF-VIFPVBQESA-N 0 0 202.244 3.347 10 30 BGEERN Cc1cccc(NCCCC#N)c1Cl ZINC000300884430 363099621 /nfs/dbraw/zinc/09/96/21/363099621.db2.gz NISWWVLDEIHXIR-UHFFFAOYSA-N 0 0 208.692 3.364 10 30 BGEERN Cc1cc(Br)c(C#N)cc1Cl ZINC000300896889 363108194 /nfs/dbraw/zinc/10/81/94/363108194.db2.gz PKEKSPVBGKRYFO-UHFFFAOYSA-N 0 0 230.492 3.283 10 30 BGEERN Cc1cccc(N[C@H](C)CC#N)c1Cl ZINC000300908608 363115790 /nfs/dbraw/zinc/11/57/90/363115790.db2.gz RLDSLGKSHPQDLU-SECBINFHSA-N 0 0 208.692 3.363 10 30 BGEERN Cc1cccc(N[C@@H](C)CC#N)c1Cl ZINC000300908609 363116601 /nfs/dbraw/zinc/11/66/01/363116601.db2.gz RLDSLGKSHPQDLU-VIFPVBQESA-N 0 0 208.692 3.363 10 30 BGEERN N#Cc1c(Cl)cc(F)cc1Br ZINC000300948283 363175387 /nfs/dbraw/zinc/17/53/87/363175387.db2.gz ZAYNDFAFJVPCFZ-UHFFFAOYSA-N 0 0 234.455 3.113 10 30 BGEERN C=C(Br)CNc1cccc(C)c1F ZINC000300979544 363248255 /nfs/dbraw/zinc/24/82/55/363248255.db2.gz RPCVFYRHVSLTFC-UHFFFAOYSA-N 0 0 244.107 3.455 10 30 BGEERN CC(C)=CC(=O)C[C@H]1CCC(F)(F)C1 ZINC000301016302 363295491 /nfs/dbraw/zinc/29/54/91/363295491.db2.gz YSJXIQRDMTZNCY-SECBINFHSA-N 0 0 202.244 3.347 10 30 BGEERN CC(C)=CC(=O)C[C@@H]1CCC(F)(F)C1 ZINC000301016304 363295205 /nfs/dbraw/zinc/29/52/05/363295205.db2.gz YSJXIQRDMTZNCY-VIFPVBQESA-N 0 0 202.244 3.347 10 30 BGEERN C/C=C/CCNc1snc(Cl)c1C#N ZINC000301264828 187205751 /nfs/dbraw/zinc/20/57/51/187205751.db2.gz GFHINXSRVGYVIK-NSCUHMNNSA-N 0 0 227.720 3.046 10 30 BGEERN N#Cc1cccc(N[C@H]2CCc3ccccc32)n1 ZINC000301266858 388609941 /nfs/dbraw/zinc/60/99/41/388609941.db2.gz HZKQIMQEBKGITR-AWEZNQCLSA-N 0 0 235.290 3.053 10 30 BGEERN N#Cc1cccc(N[C@@H]2CCc3ccccc32)n1 ZINC000301266860 188233053 /nfs/dbraw/zinc/23/30/53/188233053.db2.gz HZKQIMQEBKGITR-CQSZACIVSA-N 0 0 235.290 3.053 10 30 BGEERN CCC(CC)[C@@H]1CCN(c2cccc(C#N)n2)C1 ZINC000301364796 388611963 /nfs/dbraw/zinc/61/19/63/388611963.db2.gz NNVLBHXAEGOFCM-CYBMUJFWSA-N 0 0 243.354 3.216 10 30 BGEERN CCC(CC)[C@H]1CCN(c2cccc(C#N)n2)C1 ZINC000301364797 168409199 /nfs/dbraw/zinc/40/91/99/168409199.db2.gz NNVLBHXAEGOFCM-ZDUSSCGKSA-N 0 0 243.354 3.216 10 30 BGEERN CCC(CC)[C@H]1CCN(c2ccc(C#N)cn2)C1 ZINC000301390475 168408769 /nfs/dbraw/zinc/40/87/69/168408769.db2.gz ZDCSMXCPMFZAHU-AWEZNQCLSA-N 0 0 243.354 3.216 10 30 BGEERN CCC(CC)[C@@H]1CCN(c2ccc(C#N)cn2)C1 ZINC000301390476 388611640 /nfs/dbraw/zinc/61/16/40/388611640.db2.gz ZDCSMXCPMFZAHU-CQSZACIVSA-N 0 0 243.354 3.216 10 30 BGEERN C[C@@H]1C[C@H]1Nc1c(Cl)cccc1C#N ZINC000301395891 388579732 /nfs/dbraw/zinc/57/97/32/388579732.db2.gz FRIDQGRUHSIHTR-GMSGAONNSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@H]1Nc1c(Cl)cccc1C#N ZINC000301395892 177386079 /nfs/dbraw/zinc/38/60/79/177386079.db2.gz FRIDQGRUHSIHTR-OIBJUYFYSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@@H]1C[C@@H]1Nc1c(Cl)cccc1C#N ZINC000301395894 388611653 /nfs/dbraw/zinc/61/16/53/388611653.db2.gz FRIDQGRUHSIHTR-XCBNKYQSSA-N 0 0 206.676 3.032 10 30 BGEERN C[C@H]1C[C@@H]1Nc1c(Cl)cccc1C#N ZINC000301395896 177350648 /nfs/dbraw/zinc/35/06/48/177350648.db2.gz FRIDQGRUHSIHTR-XVKPBYJWSA-N 0 0 206.676 3.032 10 30 BGEERN CC[C@H]1C[C@H]1Nc1c(Cl)cccc1C#N ZINC000301404263 388612291 /nfs/dbraw/zinc/61/22/91/388612291.db2.gz SLYBIOXAZXFPCL-GZMMTYOYSA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@@H]1C[C@@H]1Nc1c(Cl)cccc1C#N ZINC000301404264 171122499 /nfs/dbraw/zinc/12/24/99/171122499.db2.gz SLYBIOXAZXFPCL-KCJUWKMLSA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@H]1C[C@@H]1Nc1c(Cl)cccc1C#N ZINC000301404265 388612273 /nfs/dbraw/zinc/61/22/73/388612273.db2.gz SLYBIOXAZXFPCL-KWQFWETISA-N 0 0 220.703 3.422 10 30 BGEERN CC[C@@H]1C[C@H]1Nc1c(Cl)cccc1C#N ZINC000301404266 171142375 /nfs/dbraw/zinc/14/23/75/171142375.db2.gz SLYBIOXAZXFPCL-LDYMZIIASA-N 0 0 220.703 3.422 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1snc(Cl)c1C#N ZINC000301437326 388611537 /nfs/dbraw/zinc/61/15/37/388611537.db2.gz KYONKBBWVZOMLQ-HTRCEHHLSA-N 0 0 241.747 3.269 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1snc(Cl)c1C#N ZINC000301437327 388611979 /nfs/dbraw/zinc/61/19/79/388611979.db2.gz KYONKBBWVZOMLQ-POYBYMJQSA-N 0 0 241.747 3.269 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1snc(Cl)c1C#N ZINC000301437328 384875624 /nfs/dbraw/zinc/87/56/24/384875624.db2.gz KYONKBBWVZOMLQ-SVRRBLITSA-N 0 0 241.747 3.269 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1snc(Cl)c1C#N ZINC000301437329 388612209 /nfs/dbraw/zinc/61/22/09/388612209.db2.gz KYONKBBWVZOMLQ-XPUUQOCRSA-N 0 0 241.747 3.269 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1ccc(Cl)c(C#N)n1 ZINC000301449219 169441861 /nfs/dbraw/zinc/44/18/61/169441861.db2.gz PDNHIPZZFLWNSJ-PSASIEDQSA-N 0 0 235.718 3.207 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1ccc(Cl)c(C#N)n1 ZINC000301449221 169434344 /nfs/dbraw/zinc/43/43/44/169434344.db2.gz PDNHIPZZFLWNSJ-SCZZXKLOSA-N 0 0 235.718 3.207 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1ccc(Cl)c(C#N)n1 ZINC000301449222 388612050 /nfs/dbraw/zinc/61/20/50/388612050.db2.gz PDNHIPZZFLWNSJ-WCBMZHEXSA-N 0 0 235.718 3.207 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1ccc(Cl)c(C#N)n1 ZINC000301449224 388612015 /nfs/dbraw/zinc/61/20/15/388612015.db2.gz PDNHIPZZFLWNSJ-WPRPVWTQSA-N 0 0 235.718 3.207 10 30 BGEERN N#Cc1ccc(N[C@@H]2CCC[C@@H](C3CC3)C2)cn1 ZINC000301564294 181124335 /nfs/dbraw/zinc/12/43/35/181124335.db2.gz POECXBDCTBTBNK-CHWSQXEVSA-N 0 0 241.338 3.334 10 30 BGEERN N#Cc1ccc(N[C@H]2CCC[C@@H](C3CC3)C2)cn1 ZINC000301564295 181126053 /nfs/dbraw/zinc/12/60/53/181126053.db2.gz POECXBDCTBTBNK-OLZOCXBDSA-N 0 0 241.338 3.334 10 30 BGEERN N#Cc1ccc(N[C@H]2CCC[C@H](C3CC3)C2)cn1 ZINC000301564297 181126060 /nfs/dbraw/zinc/12/60/60/181126060.db2.gz POECXBDCTBTBNK-STQMWFEESA-N 0 0 241.338 3.334 10 30 BGEERN N#Cc1c(Cl)nsc1N[C@@H]1C=CCCC1 ZINC000301613723 181075148 /nfs/dbraw/zinc/07/51/48/181075148.db2.gz HMJSFKJXCJMHKV-SSDOTTSWSA-N 0 0 239.731 3.189 10 30 BGEERN N#Cc1c(Cl)nsc1N[C@H]1C=CCCC1 ZINC000301613724 181075045 /nfs/dbraw/zinc/07/50/45/181075045.db2.gz HMJSFKJXCJMHKV-ZETCQYMHSA-N 0 0 239.731 3.189 10 30 BGEERN C=CCc1ccccc1Oc1cccc(C#N)n1 ZINC000301810040 134156694 /nfs/dbraw/zinc/15/66/94/134156694.db2.gz BEGGVNIYASTOIY-UHFFFAOYSA-N 0 0 236.274 3.474 10 30 BGEERN N#Cc1ccc(Nc2ccc3ccccc3c2)nn1 ZINC000301914328 181126836 /nfs/dbraw/zinc/12/68/36/181126836.db2.gz ICJWKPBGHCCKNI-UHFFFAOYSA-N 0 0 246.273 3.245 10 30 BGEERN C=CCc1ccccc1Oc1nc(C)ns1 ZINC000301929096 134156826 /nfs/dbraw/zinc/15/68/26/134156826.db2.gz LOMDLJAGXBFUSI-UHFFFAOYSA-N 0 0 232.308 3.367 10 30 BGEERN C=CCCC[C@H](C)Nc1ccc(SC)nn1 ZINC000301993012 134855562 /nfs/dbraw/zinc/85/55/62/134855562.db2.gz GOCGOFLGWJJFCS-JTQLQIEISA-N 0 0 237.372 3.355 10 30 BGEERN C=CCCC[C@@H](C)Nc1ccc(SC)nn1 ZINC000301993013 384948169 /nfs/dbraw/zinc/94/81/69/384948169.db2.gz GOCGOFLGWJJFCS-SNVBAGLBSA-N 0 0 237.372 3.355 10 30 BGEERN C/C=C/CCNc1cc(C(C)=O)ccc1C#N ZINC000302102475 388619677 /nfs/dbraw/zinc/61/96/77/388619677.db2.gz LTCXYIAEPBWEKE-ONEGZZNKSA-N 0 0 228.295 3.139 10 30 BGEERN C/C=C/CCNc1cc(C#N)ccc1C(C)=O ZINC000302103402 187545825 /nfs/dbraw/zinc/54/58/25/187545825.db2.gz MDICGKYTCOPYRO-ONEGZZNKSA-N 0 0 228.295 3.139 10 30 BGEERN C=CCCCCNc1cc(C)nc(C)c1C#N ZINC000302254965 384985039 /nfs/dbraw/zinc/98/50/39/384985039.db2.gz ODIYCKMUCRFLBV-UHFFFAOYSA-N 0 0 229.327 3.338 10 30 BGEERN Cc1cc(N2CCCC[C@@H](C)C2)c(C#N)c(C)n1 ZINC000302358167 178111920 /nfs/dbraw/zinc/11/19/20/178111920.db2.gz FBYAFAHLEDCDMF-LLVKDONJSA-N 0 0 243.354 3.197 10 30 BGEERN Cc1cc(N2CCCC[C@H](C)C2)c(C#N)c(C)n1 ZINC000302358170 178112798 /nfs/dbraw/zinc/11/27/98/178112798.db2.gz FBYAFAHLEDCDMF-NSHDSACASA-N 0 0 243.354 3.197 10 30 BGEERN N#Cc1cccc(C#N)c1Oc1cccc(F)c1 ZINC000302460181 181134714 /nfs/dbraw/zinc/13/47/14/181134714.db2.gz RIKBNXPIMHNCBO-UHFFFAOYSA-N 0 0 238.221 3.361 10 30 BGEERN N#Cc1ccc(Nc2ccsc2Cl)nc1 ZINC000302496695 191119109 /nfs/dbraw/zinc/11/91/09/191119109.db2.gz MSWBTIQIHIUTHR-UHFFFAOYSA-N 0 0 235.699 3.412 10 30 BGEERN C=C[C@@H](C)Nc1ccnc2c(F)cc(F)cc12 ZINC000302534765 134157808 /nfs/dbraw/zinc/15/78/08/134157808.db2.gz RHVPYDIZRZFSLQ-MRVPVSSYSA-N 0 0 234.249 3.499 10 30 BGEERN C=C[C@H](C)Nc1ccnc2c(F)cc(F)cc12 ZINC000302534767 134157773 /nfs/dbraw/zinc/15/77/73/134157773.db2.gz RHVPYDIZRZFSLQ-QMMMGPOBSA-N 0 0 234.249 3.499 10 30 BGEERN Cc1ccc(N2CC[C@@H]3CCCC[C@H]32)nc1C#N ZINC000302617010 388622625 /nfs/dbraw/zinc/62/26/25/388622625.db2.gz GCEKGBDUXPOYEN-GXTWGEPZSA-N 0 0 241.338 3.031 10 30 BGEERN Cc1ccc(N2CC[C@H]3CCCC[C@@H]32)nc1C#N ZINC000302617012 388623489 /nfs/dbraw/zinc/62/34/89/388623489.db2.gz GCEKGBDUXPOYEN-OCCSQVGLSA-N 0 0 241.338 3.031 10 30 BGEERN Cc1ccc(N2CC[C@H]3CCCC[C@H]32)nc1C#N ZINC000302617013 388623466 /nfs/dbraw/zinc/62/34/66/388623466.db2.gz GCEKGBDUXPOYEN-TZMCWYRMSA-N 0 0 241.338 3.031 10 30 BGEERN N#CCc1ccc(N[C@H]2CCC[C@H]3C[C@H]32)cc1 ZINC000302629948 345434308 /nfs/dbraw/zinc/43/43/08/345434308.db2.gz CROMXMBSOVUNPA-CFVMTHIKSA-N 0 0 226.323 3.353 10 30 BGEERN N#CCc1ccc(N[C@@H]2CCC[C@H]3C[C@H]32)cc1 ZINC000302629950 345434243 /nfs/dbraw/zinc/43/42/43/345434243.db2.gz CROMXMBSOVUNPA-NWANDNLSSA-N 0 0 226.323 3.353 10 30 BGEERN N#Cc1ccc(-c2nc(CC3CCC3)no2)s1 ZINC000302641832 369396083 /nfs/dbraw/zinc/39/60/83/369396083.db2.gz WHVUULDVOSADKW-UHFFFAOYSA-N 0 0 245.307 3.012 10 30 BGEERN N#Cc1c(F)cccc1N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000302649020 369395740 /nfs/dbraw/zinc/39/57/40/369395740.db2.gz HDLVERVESGJCPK-OPQQBVKSSA-N 0 0 230.286 3.298 10 30 BGEERN CC(C)=CCCNc1cc(C)nc(C)c1C#N ZINC000302733244 191120395 /nfs/dbraw/zinc/12/03/95/191120395.db2.gz VCKHXGINQAXKHH-UHFFFAOYSA-N 0 0 229.327 3.338 10 30 BGEERN C=CCCC[C@@H](C)Nc1cc(C)c(C)nn1 ZINC000302823160 534754759 /nfs/dbraw/zinc/75/47/59/534754759.db2.gz ULHVTZNUSCHODF-LLVKDONJSA-N 0 0 219.332 3.250 10 30 BGEERN C=CCCC[C@H](C)Nc1cc(C)c(C)nn1 ZINC000302823161 385010258 /nfs/dbraw/zinc/01/02/58/385010258.db2.gz ULHVTZNUSCHODF-NSHDSACASA-N 0 0 219.332 3.250 10 30 BGEERN C=C(C)CN(CC)c1cc(F)ccc1[N+](=O)[O-] ZINC000302824908 134158063 /nfs/dbraw/zinc/15/80/63/134158063.db2.gz XUSCQZABYYZOGI-UHFFFAOYSA-N 0 0 238.262 3.136 10 30 BGEERN N#Cc1cccc(C#N)c1Oc1ccc(C=O)cc1 ZINC000302826588 181134589 /nfs/dbraw/zinc/13/45/89/181134589.db2.gz HKSYFZVQGOHTML-UHFFFAOYSA-N 0 0 248.241 3.035 10 30 BGEERN N#Cc1cccc(C#N)c1Oc1cccc(C=O)c1 ZINC000302861147 181134682 /nfs/dbraw/zinc/13/46/82/181134682.db2.gz VAIQLYMZTIYQTM-UHFFFAOYSA-N 0 0 248.241 3.035 10 30 BGEERN CC1CCC(Nc2c(C#N)cccc2C#N)CC1 ZINC000302863794 168166067 /nfs/dbraw/zinc/16/60/67/168166067.db2.gz XCRWZHOPZROOKT-UHFFFAOYSA-N 0 0 239.322 3.421 10 30 BGEERN C#Cc1cccc(N[C@H]2CCC[C@H]3C[C@H]32)c1 ZINC000304483664 644910192 /nfs/dbraw/zinc/91/01/92/644910192.db2.gz BGKCIUWSAUXESB-CFVMTHIKSA-N 0 0 211.308 3.268 10 30 BGEERN C#Cc1cccc(N[C@@H]2CCC[C@H]3C[C@H]32)c1 ZINC000304483674 644911780 /nfs/dbraw/zinc/91/17/80/644911780.db2.gz BGKCIUWSAUXESB-NWANDNLSSA-N 0 0 211.308 3.268 10 30 BGEERN N#Cc1ccc(N[C@@H]2CCC[C@H]3C[C@H]32)cc1 ZINC000304528297 363265320 /nfs/dbraw/zinc/26/53/20/363265320.db2.gz GKHJHZVJVNHNRU-IACUBPJLSA-N 0 0 212.296 3.159 10 30 BGEERN Cc1ccc(-c2ccc(C=O)cc2)cc1C#N ZINC000304564442 643780431 /nfs/dbraw/zinc/78/04/31/643780431.db2.gz HDTVFKFZCFORHF-UHFFFAOYSA-N 0 0 221.259 3.346 10 30 BGEERN N#Cc1cccc(N[C@@H]2CCC[C@H]3C[C@H]32)c1 ZINC000304656254 369537320 /nfs/dbraw/zinc/53/73/20/369537320.db2.gz ZCTDUWWUNZTTBA-IACUBPJLSA-N 0 0 212.296 3.159 10 30 BGEERN N#Cc1cccc(N[C@H]2CCC[C@H]3C[C@H]32)c1 ZINC000304656257 369538091 /nfs/dbraw/zinc/53/80/91/369538091.db2.gz ZCTDUWWUNZTTBA-YUTCNCBUSA-N 0 0 212.296 3.159 10 30 BGEERN Cc1ccc(-c2ccccc2C=O)cc1C#N ZINC000304657460 644923845 /nfs/dbraw/zinc/92/38/45/644923845.db2.gz VMCQUOZUAYYXKS-UHFFFAOYSA-N 0 0 221.259 3.346 10 30 BGEERN C=CCNc1cc(F)cc(Br)c1 ZINC000306150156 343757029 /nfs/dbraw/zinc/75/70/29/343757029.db2.gz FWBLEGJUPHLNNG-UHFFFAOYSA-N 0 0 230.080 3.186 10 30 BGEERN O=C1CCC=C1c1ccc(Br)cc1 ZINC000306155932 358946561 /nfs/dbraw/zinc/94/65/61/358946561.db2.gz LOGKPCHOMMXBSA-UHFFFAOYSA-N 0 0 237.096 3.195 10 30 BGEERN N#Cc1sc(Nc2ccsc2)nc1Cl ZINC000306159857 358955043 /nfs/dbraw/zinc/95/50/43/358955043.db2.gz FFMHSNCYUVOSFR-UHFFFAOYSA-N 0 0 241.728 3.473 10 30 BGEERN N#CCOc1ccc(Br)c(Cl)c1 ZINC000306168755 358977555 /nfs/dbraw/zinc/97/75/55/358977555.db2.gz JXKHPYRHMPEYMU-UHFFFAOYSA-N 0 0 246.491 3.005 10 30 BGEERN Cc1ccc(Cl)c(C2=CC(=O)CC2)c1 ZINC000306169711 358978888 /nfs/dbraw/zinc/97/88/88/358978888.db2.gz KBJDOXVVLVKGSN-UHFFFAOYSA-N 0 0 206.672 3.395 10 30 BGEERN N#CC1(Cc2csc(Cl)n2)CCC1 ZINC000306170335 352986941 /nfs/dbraw/zinc/98/69/41/352986941.db2.gz KAOJZCSVWOIYIE-UHFFFAOYSA-N 0 0 212.705 3.033 10 30 BGEERN Cc1nc(SCC(C)C)ccc1C#N ZINC000306172810 358982428 /nfs/dbraw/zinc/98/24/28/358982428.db2.gz TWDPMHUYGNKBRD-UHFFFAOYSA-N 0 0 206.314 3.010 10 30 BGEERN CCc1csc(C2(C#N)CCCC2)n1 ZINC000306179450 358992480 /nfs/dbraw/zinc/99/24/80/358992480.db2.gz IEIVCRQYJBHHQY-UHFFFAOYSA-N 0 0 206.314 3.041 10 30 BGEERN CC[C@H]1CC[C@@](C#N)(c2nccs2)C1 ZINC000306179526 358992424 /nfs/dbraw/zinc/99/24/24/358992424.db2.gz IKUPELYXYZRRDX-GXSJLCMTSA-N 0 0 206.314 3.115 10 30 BGEERN CC[C@@H]1CC[C@](C#N)(c2nccs2)C1 ZINC000306179527 358992105 /nfs/dbraw/zinc/99/21/05/358992105.db2.gz IKUPELYXYZRRDX-KOLCDFICSA-N 0 0 206.314 3.115 10 30 BGEERN CC[C@@H]1CC[C@@](C#N)(c2nccs2)C1 ZINC000306179529 358992577 /nfs/dbraw/zinc/99/25/77/358992577.db2.gz IKUPELYXYZRRDX-MWLCHTKSSA-N 0 0 206.314 3.115 10 30 BGEERN CC[C@H]1CC[C@](C#N)(c2nccs2)C1 ZINC000306179531 358992222 /nfs/dbraw/zinc/99/22/22/358992222.db2.gz IKUPELYXYZRRDX-ONGXEEELSA-N 0 0 206.314 3.115 10 30 BGEERN C=C(CC)CNc1cc(Cl)nnc1Cl ZINC000306180514 358991094 /nfs/dbraw/zinc/99/10/94/358991094.db2.gz RTXPDOMLTTVSCC-UHFFFAOYSA-N 0 0 232.114 3.162 10 30 BGEERN CCSc1ccccc1N[C@H](C)C#N ZINC000306182233 358997113 /nfs/dbraw/zinc/99/71/13/358997113.db2.gz WXVPHGWKZIQNEB-SECBINFHSA-N 0 0 206.314 3.123 10 30 BGEERN CCSc1ccccc1N[C@@H](C)C#N ZINC000306182234 358996677 /nfs/dbraw/zinc/99/66/77/358996677.db2.gz WXVPHGWKZIQNEB-VIFPVBQESA-N 0 0 206.314 3.123 10 30 BGEERN C=C(c1ccc(Cl)cc1N)C(F)(F)F ZINC000306189665 359006489 /nfs/dbraw/zinc/00/64/89/359006489.db2.gz JCFHTEODCNTLNW-UHFFFAOYSA-N 0 0 221.609 3.498 10 30 BGEERN C=CCSc1cccc(Br)n1 ZINC000306191130 359015008 /nfs/dbraw/zinc/01/50/08/359015008.db2.gz QYUSNJHCABKQNR-UHFFFAOYSA-N 0 0 230.130 3.122 10 30 BGEERN C=C(C(=O)c1ccccc1C)C(F)(F)F ZINC000306195003 359024180 /nfs/dbraw/zinc/02/41/80/359024180.db2.gz XFEOLAASCXGRMT-UHFFFAOYSA-N 0 0 214.186 3.296 10 30 BGEERN CCN[C@@H](C#N)c1cc(Cl)sc1Cl ZINC000306218283 359335631 /nfs/dbraw/zinc/33/56/31/359335631.db2.gz FHFQOFREMYHRRI-LURJTMIESA-N 0 0 235.139 3.229 10 30 BGEERN CCN[C@H](C#N)c1cc(Cl)sc1Cl ZINC000306218284 359335623 /nfs/dbraw/zinc/33/56/23/359335623.db2.gz FHFQOFREMYHRRI-ZCFIWIBFSA-N 0 0 235.139 3.229 10 30 BGEERN N#CC1(Cc2cnc(Cl)cc2Cl)CC1 ZINC000306220401 359340283 /nfs/dbraw/zinc/34/02/83/359340283.db2.gz OANGVXMMXWCROC-UHFFFAOYSA-N 0 0 227.094 3.235 10 30 BGEERN O=C1CCCC=C1c1cccc(Cl)c1 ZINC000306221479 359343451 /nfs/dbraw/zinc/34/34/51/359343451.db2.gz VYLGPONLLLYPBH-UHFFFAOYSA-N 0 0 206.672 3.476 10 30 BGEERN CC(C)O[C@H](C#N)c1ccsc1Cl ZINC000306221859 359343563 /nfs/dbraw/zinc/34/35/63/359343563.db2.gz JSGBDJDRIFCVQN-MRVPVSSYSA-N 0 0 215.705 3.391 10 30 BGEERN CC(C)O[C@@H](C#N)c1ccsc1Cl ZINC000306221860 359343187 /nfs/dbraw/zinc/34/31/87/359343187.db2.gz JSGBDJDRIFCVQN-QMMMGPOBSA-N 0 0 215.705 3.391 10 30 BGEERN C=C(Cl)CNc1nc(C)ccc1Cl ZINC000306225852 343764548 /nfs/dbraw/zinc/76/45/48/343764548.db2.gz FEWNWOUJSYLAHL-UHFFFAOYSA-N 0 0 217.099 3.208 10 30 BGEERN N#CCCCNc1nc(Cl)ccc1Cl ZINC000306226589 352997415 /nfs/dbraw/zinc/99/74/15/352997415.db2.gz WCFYCDBMBVXSGV-UHFFFAOYSA-N 0 0 230.098 3.104 10 30 BGEERN N#Cc1snc(Cl)c1NC1CCCC1 ZINC000306230302 359365334 /nfs/dbraw/zinc/36/53/34/359365334.db2.gz ZDOJGHHUSIXJSR-UHFFFAOYSA-N 0 0 227.720 3.023 10 30 BGEERN C=C(c1ccc(O)cc1F)C(F)(F)F ZINC000306235829 343759993 /nfs/dbraw/zinc/75/99/93/343759993.db2.gz OPYFUKUVKONCIK-UHFFFAOYSA-N 0 0 206.138 3.107 10 30 BGEERN C[C@H]1CCC[C@]1(C=O)Cc1ccccc1 ZINC000306237154 352998977 /nfs/dbraw/zinc/99/89/77/352998977.db2.gz LMSLBXOTLSUHNE-GXTWGEPZSA-N 0 0 202.297 3.234 10 30 BGEERN C[C@H]1CCC[C@@]1(C=O)Cc1ccccc1 ZINC000306237162 359398019 /nfs/dbraw/zinc/39/80/19/359398019.db2.gz LMSLBXOTLSUHNE-JSGCOSHPSA-N 0 0 202.297 3.234 10 30 BGEERN C[C@@H]1CCC[C@@]1(C=O)Cc1ccccc1 ZINC000306237169 359399176 /nfs/dbraw/zinc/39/91/76/359399176.db2.gz LMSLBXOTLSUHNE-OCCSQVGLSA-N 0 0 202.297 3.234 10 30 BGEERN C[C@@H]1CCC[C@]1(C=O)Cc1ccccc1 ZINC000306237176 359399184 /nfs/dbraw/zinc/39/91/84/359399184.db2.gz LMSLBXOTLSUHNE-TZMCWYRMSA-N 0 0 202.297 3.234 10 30 BGEERN C[C@]1(C=O)CC[C@H](c2ccsc2Cl)O1 ZINC000306238304 359400194 /nfs/dbraw/zinc/40/01/94/359400194.db2.gz POOGIOTYNDHVAY-PSASIEDQSA-N 0 0 230.716 3.211 10 30 BGEERN C[C@@]1(C=O)CC[C@H](c2ccsc2Cl)O1 ZINC000306238307 359400124 /nfs/dbraw/zinc/40/01/24/359400124.db2.gz POOGIOTYNDHVAY-SCZZXKLOSA-N 0 0 230.716 3.211 10 30 BGEERN C[C@]1(C=O)CC[C@@H](c2ccsc2Cl)O1 ZINC000306238309 352998714 /nfs/dbraw/zinc/99/87/14/352998714.db2.gz POOGIOTYNDHVAY-WCBMZHEXSA-N 0 0 230.716 3.211 10 30 BGEERN C[C@@]1(C=O)CC[C@@H](c2ccsc2Cl)O1 ZINC000306238317 359400041 /nfs/dbraw/zinc/40/00/41/359400041.db2.gz POOGIOTYNDHVAY-WPRPVWTQSA-N 0 0 230.716 3.211 10 30 BGEERN O=CC1(Cc2ccc(Cl)c(F)c2)CC1 ZINC000306246405 359435516 /nfs/dbraw/zinc/43/55/16/359435516.db2.gz RRDQKMXGCUAXPO-UHFFFAOYSA-N 0 0 212.651 3.001 10 30 BGEERN CC#C[C@H](O)c1cc(Cl)sc1Cl ZINC000306251358 359457711 /nfs/dbraw/zinc/45/77/11/359457711.db2.gz ZTNSYCGOMIXIJB-LURJTMIESA-N 0 0 221.108 3.112 10 30 BGEERN CC#C[C@@H](O)c1cc(Cl)sc1Cl ZINC000306251368 359457633 /nfs/dbraw/zinc/45/76/33/359457633.db2.gz ZTNSYCGOMIXIJB-ZCFIWIBFSA-N 0 0 221.108 3.112 10 30 BGEERN N#C[C@H](c1ccsc1Cl)N1CCCC1 ZINC000306251396 359457521 /nfs/dbraw/zinc/45/75/21/359457521.db2.gz ZUIQUGLKQSJLKF-SECBINFHSA-N 0 0 226.732 3.062 10 30 BGEERN N#C[C@@H](c1ccsc1Cl)N1CCCC1 ZINC000306251397 359457212 /nfs/dbraw/zinc/45/72/12/359457212.db2.gz ZUIQUGLKQSJLKF-VIFPVBQESA-N 0 0 226.732 3.062 10 30 BGEERN C=C(c1ccc(N)cc1C)C(F)(F)F ZINC000306257689 359473132 /nfs/dbraw/zinc/47/31/32/359473132.db2.gz QQOGMDVVUHNMDC-UHFFFAOYSA-N 0 0 201.191 3.153 10 30 BGEERN O=C1CCC=C1c1sccc1Br ZINC000306267463 359489329 /nfs/dbraw/zinc/48/93/29/359489329.db2.gz HPDYXJLHQCTXDR-UHFFFAOYSA-N 0 0 243.125 3.257 10 30 BGEERN N#Cc1ccccc1C(=O)C(Cl)(Cl)Cl ZINC000306282817 359516475 /nfs/dbraw/zinc/51/64/75/359516475.db2.gz HPEVYPIYPOAEAK-UHFFFAOYSA-N 0 0 248.496 3.111 10 30 BGEERN CCC(C)N=Nc1ccc(Br)nc1 ZINC000306305113 359587721 /nfs/dbraw/zinc/58/77/21/359587721.db2.gz DLSAOJSWBUKWDA-KPKJPENVSA-N 0 0 242.120 3.042 10 30 BGEERN Cc1cc(C)c(C2=CCCC2=O)c(F)c1 ZINC000306312652 359593463 /nfs/dbraw/zinc/59/34/63/359593463.db2.gz LGCVLLYQWQJRQZ-UHFFFAOYSA-N 0 0 204.244 3.189 10 30 BGEERN COc1cccc(Cl)c1C1=CC(=O)CC1 ZINC000306313409 387980684 /nfs/dbraw/zinc/98/06/84/387980684.db2.gz OKQQGCISMCDCMN-UHFFFAOYSA-N 0 0 222.671 3.095 10 30 BGEERN COc1cccc(Cl)c1C(=O)C=C(C)C ZINC000306329750 359611228 /nfs/dbraw/zinc/61/12/28/359611228.db2.gz ZVDBRVFFOFRLBD-UHFFFAOYSA-N 0 0 224.687 3.498 10 30 BGEERN C[C@]1(c2cccc(Cl)c2Cl)O[C@@H]1C#N ZINC000306331633 359633472 /nfs/dbraw/zinc/63/34/72/359633472.db2.gz GJGIRXZQKXFGQI-PSASIEDQSA-N 0 0 228.078 3.131 10 30 BGEERN C[C@@]1(c2cccc(Cl)c2Cl)O[C@@H]1C#N ZINC000306331634 359632812 /nfs/dbraw/zinc/63/28/12/359632812.db2.gz GJGIRXZQKXFGQI-SCZZXKLOSA-N 0 0 228.078 3.131 10 30 BGEERN C[C@]1(c2cccc(Cl)c2Cl)O[C@H]1C#N ZINC000306331635 359633049 /nfs/dbraw/zinc/63/30/49/359633049.db2.gz GJGIRXZQKXFGQI-WCBMZHEXSA-N 0 0 228.078 3.131 10 30 BGEERN C[C@@]1(c2cccc(Cl)c2Cl)O[C@H]1C#N ZINC000306331636 359633354 /nfs/dbraw/zinc/63/33/54/359633354.db2.gz GJGIRXZQKXFGQI-WPRPVWTQSA-N 0 0 228.078 3.131 10 30 BGEERN Cc1ccc(CC2(C=O)CC2)c(Cl)c1 ZINC000306335511 359635107 /nfs/dbraw/zinc/63/51/07/359635107.db2.gz JJHSRKFXTLLHHM-UHFFFAOYSA-N 0 0 208.688 3.170 10 30 BGEERN C=C(C(=O)c1ccnc(Cl)c1)C(F)(F)F ZINC000306343215 359662081 /nfs/dbraw/zinc/66/20/81/359662081.db2.gz KWDFJLRNGMNATB-UHFFFAOYSA-N 0 0 235.592 3.036 10 30 BGEERN CC(C)(C=O)Cc1cc(Cl)ccc1F ZINC000306344868 372012587 /nfs/dbraw/zinc/01/25/87/372012587.db2.gz NLQZZIFQGXHSQW-UHFFFAOYSA-N 0 0 214.667 3.247 10 30 BGEERN CCc1cc(C#N)c(Cl)nc1C1CCC1 ZINC000306346065 387593023 /nfs/dbraw/zinc/59/30/23/387593023.db2.gz POBSCWPCQIDPBN-UHFFFAOYSA-N 0 0 220.703 3.437 10 30 BGEERN CCC(C)N=Nc1ccnc(Br)c1 ZINC000306356357 359683169 /nfs/dbraw/zinc/68/31/69/359683169.db2.gz KDWRGHFWRSKPMX-KPKJPENVSA-N 0 0 242.120 3.042 10 30 BGEERN C=CC(=O)c1cc(F)c(F)cc1Br ZINC000306369894 353007663 /nfs/dbraw/zinc/00/76/63/353007663.db2.gz BYNIDGSYJJUJDF-UHFFFAOYSA-N 0 0 247.038 3.096 10 30 BGEERN C=C(c1ccc(F)cc1O)C(F)(F)F ZINC000306371117 359706277 /nfs/dbraw/zinc/70/62/77/359706277.db2.gz CFMARGZUJZNPGM-UHFFFAOYSA-N 0 0 206.138 3.107 10 30 BGEERN CC(=O)/C=C/c1cc(F)cc(Br)c1 ZINC000306375374 359710349 /nfs/dbraw/zinc/71/03/49/359710349.db2.gz QBWKKNWFGWXKCI-NSCUHMNNSA-N 0 0 243.075 3.190 10 30 BGEERN C#CCNc1cc(Cl)cc(Br)c1 ZINC000306380700 359733717 /nfs/dbraw/zinc/73/37/17/359733717.db2.gz VQKNJXWZZZBVEG-UHFFFAOYSA-N 0 0 244.519 3.148 10 30 BGEERN Cc1cc(N)c(C#N)cc1OCc1ccccc1 ZINC000306389738 359746014 /nfs/dbraw/zinc/74/60/14/359746014.db2.gz ZRHILCAGOMEJEA-UHFFFAOYSA-N 0 0 238.290 3.028 10 30 BGEERN C#CCNc1ccc(C)c(Cl)c1Cl ZINC000306402123 359784632 /nfs/dbraw/zinc/78/46/32/359784632.db2.gz QTMSTPRFYUJIML-UHFFFAOYSA-N 0 0 214.095 3.347 10 30 BGEERN C#C[C@@](O)(CC)c1ccc(Cl)c(Cl)c1 ZINC000306430991 343784885 /nfs/dbraw/zinc/78/48/85/343784885.db2.gz JFKHCLUMJFHFRY-LLVKDONJSA-N 0 0 229.106 3.224 10 30 BGEERN C#C[C@](O)(CC)c1ccc(Cl)c(Cl)c1 ZINC000306430992 359918570 /nfs/dbraw/zinc/91/85/70/359918570.db2.gz JFKHCLUMJFHFRY-NSHDSACASA-N 0 0 229.106 3.224 10 30 BGEERN CC#C[C@@H](O)c1cccc(Cl)c1Cl ZINC000306439353 359941535 /nfs/dbraw/zinc/94/15/35/359941535.db2.gz OMRUNMMAVGTHMG-SECBINFHSA-N 0 0 215.079 3.050 10 30 BGEERN CC#C[C@H](O)c1cccc(Cl)c1Cl ZINC000306439354 359941029 /nfs/dbraw/zinc/94/10/29/359941029.db2.gz OMRUNMMAVGTHMG-VIFPVBQESA-N 0 0 215.079 3.050 10 30 BGEERN O=C1C=C(Cc2sccc2Cl)CC1 ZINC000306443356 360014862 /nfs/dbraw/zinc/01/48/62/360014862.db2.gz MILFGBZPBKNOGT-UHFFFAOYSA-N 0 0 212.701 3.233 10 30 BGEERN C=CCSc1ncc(Br)cc1F ZINC000306447971 360024280 /nfs/dbraw/zinc/02/42/80/360024280.db2.gz GYNRHAQLHOULPL-UHFFFAOYSA-N 0 0 248.120 3.261 10 30 BGEERN O=CC1(C[C@H]2Cc3ccccc3S2)CC1 ZINC000306450043 360018794 /nfs/dbraw/zinc/01/87/94/360018794.db2.gz BOVMYCYRDOQQOQ-LLVKDONJSA-N 0 0 218.321 3.073 10 30 BGEERN O=CC1(C[C@@H]2Cc3ccccc3S2)CC1 ZINC000306450044 360018859 /nfs/dbraw/zinc/01/88/59/360018859.db2.gz BOVMYCYRDOQQOQ-NSHDSACASA-N 0 0 218.321 3.073 10 30 BGEERN Cc1ccc(C)c(CC2(C=O)CCC2)c1 ZINC000306460012 360057885 /nfs/dbraw/zinc/05/78/85/360057885.db2.gz FHIKFAZVHCNBKR-UHFFFAOYSA-N 0 0 202.297 3.215 10 30 BGEERN CC(C)(C=O)Cc1ccc(Cl)cc1F ZINC000306460793 360075037 /nfs/dbraw/zinc/07/50/37/360075037.db2.gz FSRWYIRXANLOPK-UHFFFAOYSA-N 0 0 214.667 3.247 10 30 BGEERN O=CC1(C[C@H]2CCCCO2)CCCCC1 ZINC000306462304 360073676 /nfs/dbraw/zinc/07/36/76/360073676.db2.gz HFOJTEVKUXRJRO-GFCCVEGCSA-N 0 0 210.317 3.095 10 30 BGEERN O=CC1(C[C@@H]2CCCCO2)CCCCC1 ZINC000306462307 360073793 /nfs/dbraw/zinc/07/37/93/360073793.db2.gz HFOJTEVKUXRJRO-LBPRGKRZSA-N 0 0 210.317 3.095 10 30 BGEERN CC(C)(C=O)C[C@H]1Cc2ccccc2S1 ZINC000306462317 353016647 /nfs/dbraw/zinc/01/66/47/353016647.db2.gz HFQOIHCECINMHO-LLVKDONJSA-N 0 0 220.337 3.319 10 30 BGEERN CC(C)(C=O)C[C@@H]1Cc2ccccc2S1 ZINC000306462320 360074428 /nfs/dbraw/zinc/07/44/28/360074428.db2.gz HFQOIHCECINMHO-NSHDSACASA-N 0 0 220.337 3.319 10 30 BGEERN CC(C)[C@@H](C#N)C(=O)c1csc(Cl)c1 ZINC000306463640 360070052 /nfs/dbraw/zinc/07/00/52/360070052.db2.gz IJSFYDVGHYPQNB-MRVPVSSYSA-N 0 0 227.716 3.380 10 30 BGEERN CC(C)[C@H](C#N)C(=O)c1csc(Cl)c1 ZINC000306463643 360070211 /nfs/dbraw/zinc/07/02/11/360070211.db2.gz IJSFYDVGHYPQNB-QMMMGPOBSA-N 0 0 227.716 3.380 10 30 BGEERN C=CC1CCN(CC(Cl)(Cl)Cl)CC1 ZINC000306465594 360079019 /nfs/dbraw/zinc/07/90/19/360079019.db2.gz JTZZTXBGOYQMQY-UHFFFAOYSA-N 0 0 242.577 3.255 10 30 BGEERN CC[C@@](C)(C=O)[C@H]1CC(C)(C)OC1(C)C ZINC000306466167 360079635 /nfs/dbraw/zinc/07/96/35/360079635.db2.gz KORTWOCWKBDWGY-GWCFXTLKSA-N 0 0 212.333 3.195 10 30 BGEERN CC[C@](C)(C=O)[C@H]1CC(C)(C)OC1(C)C ZINC000306466169 360079790 /nfs/dbraw/zinc/07/97/90/360079790.db2.gz KORTWOCWKBDWGY-GXFFZTMASA-N 0 0 212.333 3.195 10 30 BGEERN CC[C@@](C)(C=O)[C@@H]1CC(C)(C)OC1(C)C ZINC000306466170 360079934 /nfs/dbraw/zinc/07/99/34/360079934.db2.gz KORTWOCWKBDWGY-MFKMUULPSA-N 0 0 212.333 3.195 10 30 BGEERN CC[C@](C)(C=O)[C@@H]1CC(C)(C)OC1(C)C ZINC000306466172 360079423 /nfs/dbraw/zinc/07/94/23/360079423.db2.gz KORTWOCWKBDWGY-ZWNOBZJWSA-N 0 0 212.333 3.195 10 30 BGEERN Cc1nc(CC2(C=O)CCCCC2)cs1 ZINC000306466520 360077890 /nfs/dbraw/zinc/07/78/90/360077890.db2.gz KWLUBAJXYMTGNT-UHFFFAOYSA-N 0 0 223.341 3.143 10 30 BGEERN C[C@H]1CCCC[C@]1(C=O)Cc1cscn1 ZINC000306466525 360077912 /nfs/dbraw/zinc/07/79/12/360077912.db2.gz KWTONHBHMAHIBU-CMPLNLGQSA-N 0 0 223.341 3.081 10 30 BGEERN C[C@H]1CCCC[C@@]1(C=O)Cc1cscn1 ZINC000306466528 360077909 /nfs/dbraw/zinc/07/79/09/360077909.db2.gz KWTONHBHMAHIBU-JQWIXIFHSA-N 0 0 223.341 3.081 10 30 BGEERN C[C@@H]1CCCC[C@@]1(C=O)Cc1cscn1 ZINC000306466530 360077954 /nfs/dbraw/zinc/07/79/54/360077954.db2.gz KWTONHBHMAHIBU-PWSUYJOCSA-N 0 0 223.341 3.081 10 30 BGEERN C[C@@H]1CCCC[C@]1(C=O)Cc1cscn1 ZINC000306466533 360078007 /nfs/dbraw/zinc/07/80/07/360078007.db2.gz KWTONHBHMAHIBU-ZYHUDNBSSA-N 0 0 223.341 3.081 10 30 BGEERN O=CC1(Cc2sccc2Br)CC1 ZINC000306466954 360079101 /nfs/dbraw/zinc/07/91/01/360079101.db2.gz LKRHIXMNBBGLLI-UHFFFAOYSA-N 0 0 245.141 3.032 10 30 BGEERN O=CC1(Cc2cccc(Cl)c2F)CC1 ZINC000306468577 360083105 /nfs/dbraw/zinc/08/31/05/360083105.db2.gz NZDKXUAQEDJHNK-UHFFFAOYSA-N 0 0 212.651 3.001 10 30 BGEERN CC(C)O[C@@]1(C=O)C[C@@H](C)CC(C)(C)C1 ZINC000306468821 360083089 /nfs/dbraw/zinc/08/30/89/360083089.db2.gz OFNBAIOBFMKENG-AAEUAGOBSA-N 0 0 212.333 3.195 10 30 BGEERN CC(C)O[C@]1(C=O)C[C@H](C)CC(C)(C)C1 ZINC000306468823 360083224 /nfs/dbraw/zinc/08/32/24/360083224.db2.gz OFNBAIOBFMKENG-DGCLKSJQSA-N 0 0 212.333 3.195 10 30 BGEERN CC(C)O[C@]1(C=O)C[C@@H](C)CC(C)(C)C1 ZINC000306468824 360082869 /nfs/dbraw/zinc/08/28/69/360082869.db2.gz OFNBAIOBFMKENG-WCQYABFASA-N 0 0 212.333 3.195 10 30 BGEERN CC(C)O[C@@]1(C=O)C[C@H](C)CC(C)(C)C1 ZINC000306468825 360083198 /nfs/dbraw/zinc/08/31/98/360083198.db2.gz OFNBAIOBFMKENG-YPMHNXCESA-N 0 0 212.333 3.195 10 30 BGEERN O=CC1(Cc2csc(Cl)n2)CCCCC1 ZINC000306469211 360084287 /nfs/dbraw/zinc/08/42/87/360084287.db2.gz PBGKOKTXCFWWRN-UHFFFAOYSA-N 0 0 243.759 3.488 10 30 BGEERN S[C@@H]1CCc2ccc(Br)cc21 ZINC000306471005 353017343 /nfs/dbraw/zinc/01/73/43/353017343.db2.gz YMVDQJZFAMWECI-SECBINFHSA-N 0 0 229.142 3.366 10 30 BGEERN S[C@H]1CCc2ccc(Br)cc21 ZINC000306471006 360093954 /nfs/dbraw/zinc/09/39/54/360093954.db2.gz YMVDQJZFAMWECI-VIFPVBQESA-N 0 0 229.142 3.366 10 30 BGEERN CC(C)(C=O)Cc1ccc(Br)s1 ZINC000306471782 360097868 /nfs/dbraw/zinc/09/78/68/360097868.db2.gz SEWIIAIBKSVRMS-UHFFFAOYSA-N 0 0 247.157 3.278 10 30 BGEERN CC(C)(C=O)Cc1cc(F)ccc1Cl ZINC000306471819 360098865 /nfs/dbraw/zinc/09/88/65/360098865.db2.gz SFRHPTHSWKXDNY-UHFFFAOYSA-N 0 0 214.667 3.247 10 30 BGEERN Cc1ccc(F)cc1CC1(C=O)CCC1 ZINC000306472640 360099926 /nfs/dbraw/zinc/09/99/26/360099926.db2.gz 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360450147 /nfs/dbraw/zinc/45/01/47/360450147.db2.gz XSALKDFYPPNDPS-QMMMGPOBSA-N 0 0 222.231 3.208 10 30 BGEERN C=CC(=O)c1c(C)cccc1Br ZINC000306570617 360452715 /nfs/dbraw/zinc/45/27/15/360452715.db2.gz ZFMSVEGBMBGFQQ-UHFFFAOYSA-N 0 0 225.085 3.126 10 30 BGEERN C[C@@H]1CC=C(C(=O)c2ccns2)CC1 ZINC000306571385 360457658 /nfs/dbraw/zinc/45/76/58/360457658.db2.gz FYPYOYAGCUHIQV-MRVPVSSYSA-N 0 0 207.298 3.072 10 30 BGEERN C[C@H]1CC=C(C(=O)c2ccns2)CC1 ZINC000306571387 360457857 /nfs/dbraw/zinc/45/78/57/360457857.db2.gz FYPYOYAGCUHIQV-QMMMGPOBSA-N 0 0 207.298 3.072 10 30 BGEERN CSCC1CCC(Cl)(C#N)CC1 ZINC000306592565 372041927 /nfs/dbraw/zinc/04/19/27/372041927.db2.gz ZRGWVGDLDMWBIP-UHFFFAOYSA-N 0 0 203.738 3.041 10 30 BGEERN O=C[C@H]1CCC[C@@H](c2sccc2Cl)O1 ZINC000306592833 372041668 /nfs/dbraw/zinc/04/16/68/372041668.db2.gz CZIVCYZKCWRQEX-APPZFPTMSA-N 0 0 230.716 3.211 10 30 BGEERN O=C[C@@H]1CCC[C@@H](c2sccc2Cl)O1 ZINC000306592836 372041600 /nfs/dbraw/zinc/04/16/00/372041600.db2.gz 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350905608 /nfs/dbraw/zinc/90/56/08/350905608.db2.gz WJOHCKWAQNAHHR-UHFFFAOYSA-N 0 0 218.149 3.127 10 30 BGEERN C=C(c1cccc(C(C)=O)c1)C(F)(F)F ZINC000306736564 372062722 /nfs/dbraw/zinc/06/27/22/372062722.db2.gz XQPPAVWSXVSCBM-UHFFFAOYSA-N 0 0 214.186 3.465 10 30 BGEERN O=C1CCCC=C1c1ccc(F)c(F)c1 ZINC000306737431 350907147 /nfs/dbraw/zinc/90/71/47/350907147.db2.gz YYYHVYUXLMTAJD-UHFFFAOYSA-N 0 0 208.207 3.101 10 30 BGEERN C=C(Br)CNc1cscc1C ZINC000306741658 350932157 /nfs/dbraw/zinc/93/21/57/350932157.db2.gz DWGIUHKZIOXPPJ-UHFFFAOYSA-N 0 0 232.146 3.377 10 30 BGEERN N#Cc1cccc(CF)c1C(F)(F)F ZINC000306768916 351000523 /nfs/dbraw/zinc/00/05/23/351000523.db2.gz FEAAAHLWPLCYPM-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN CC(C)=CC(=O)c1cc(F)cc(F)c1F ZINC000306772063 351009384 /nfs/dbraw/zinc/00/93/84/351009384.db2.gz DBTGZIQBZXZVCL-UHFFFAOYSA-N 0 0 214.186 3.253 10 30 BGEERN C=C(c1cc(=S)cc[nH]1)C(F)(F)F ZINC000306777443 351018634 /nfs/dbraw/zinc/01/86/34/351018634.db2.gz 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Cc1cc(C)c(C2=CCCC2=O)c(C)c1 ZINC000306806676 351059663 /nfs/dbraw/zinc/05/96/63/351059663.db2.gz KNKUPSHLNLVADI-UHFFFAOYSA-N 0 0 200.281 3.358 10 30 BGEERN CSC(C)(C)C[C@H](C#N)NCc1ccccc1 ZINC000306810220 351064191 /nfs/dbraw/zinc/06/41/91/351064191.db2.gz TYQQTLAPLMYRDN-CYBMUJFWSA-N 0 0 248.395 3.200 10 30 BGEERN CSC(C)(C)C[C@@H](C#N)NCc1ccccc1 ZINC000306810221 351063778 /nfs/dbraw/zinc/06/37/78/351063778.db2.gz TYQQTLAPLMYRDN-ZDUSSCGKSA-N 0 0 248.395 3.200 10 30 BGEERN O=C[C@@H]1CC[C@H](c2ccc(Cl)cc2Cl)O1 ZINC000306812067 351081540 /nfs/dbraw/zinc/08/15/40/351081540.db2.gz YDKJBJXULQAJGH-GZMMTYOYSA-N 0 0 245.105 3.412 10 30 BGEERN O=C[C@H]1CC[C@@H](c2ccc(Cl)cc2Cl)O1 ZINC000306812068 351081801 /nfs/dbraw/zinc/08/18/01/351081801.db2.gz YDKJBJXULQAJGH-KCJUWKMLSA-N 0 0 245.105 3.412 10 30 BGEERN O=C[C@@H]1CC[C@@H](c2ccc(Cl)cc2Cl)O1 ZINC000306812069 351081503 /nfs/dbraw/zinc/08/15/03/351081503.db2.gz YDKJBJXULQAJGH-KWQFWETISA-N 0 0 245.105 3.412 10 30 BGEERN O=C[C@H]1CC[C@H](c2ccc(Cl)cc2Cl)O1 ZINC000306812070 351081464 /nfs/dbraw/zinc/08/14/64/351081464.db2.gz YDKJBJXULQAJGH-LDYMZIIASA-N 0 0 245.105 3.412 10 30 BGEERN C=CC(=O)c1cc(OC)c(Cl)cc1Cl ZINC000306813850 398206005 /nfs/dbraw/zinc/20/60/05/398206005.db2.gz CFYVBKKOCXDKES-UHFFFAOYSA-N 0 0 231.078 3.371 10 30 BGEERN N#CCc1c(Cl)cccc1OC(F)F ZINC000306814545 398205180 /nfs/dbraw/zinc/20/51/80/398205180.db2.gz BESWRIQRVPVDKT-UHFFFAOYSA-N 0 0 217.602 3.007 10 30 BGEERN N#CCc1cccc(OC(F)F)c1Cl ZINC000306816312 351084036 /nfs/dbraw/zinc/08/40/36/351084036.db2.gz IOCJZEMOSIZXDT-UHFFFAOYSA-N 0 0 217.602 3.007 10 30 BGEERN CC(C)(C=O)Oc1cccc(Cl)c1Cl ZINC000306827581 344449308 /nfs/dbraw/zinc/44/93/08/344449308.db2.gz HHFRHIZEQHDPQK-UHFFFAOYSA-N 0 0 233.094 3.350 10 30 BGEERN C[C@@H]1CC(=O)C=C(CC#CC(C)(C)C)C1 ZINC000306830334 398215243 /nfs/dbraw/zinc/21/52/43/398215243.db2.gz LCAOXZUUUBYTMB-NSHDSACASA-N 0 0 204.313 3.351 10 30 BGEERN C=C(C(F)(F)F)[C@]1(O)CCCC[C@H]1C ZINC000306849260 351159115 /nfs/dbraw/zinc/15/91/15/351159115.db2.gz NAPJUCMCUFSWEC-APPZFPTMSA-N 0 0 208.223 3.046 10 30 BGEERN C=C(C(F)(F)F)[C@]1(O)CCCC[C@@H]1C ZINC000306849261 351159186 /nfs/dbraw/zinc/15/91/86/351159186.db2.gz NAPJUCMCUFSWEC-CBAPKCEASA-N 0 0 208.223 3.046 10 30 BGEERN C=C(C(F)(F)F)[C@@]1(O)CCCC[C@@H]1C ZINC000306849262 351159260 /nfs/dbraw/zinc/15/92/60/351159260.db2.gz NAPJUCMCUFSWEC-IONNQARKSA-N 0 0 208.223 3.046 10 30 BGEERN C=C(C(F)(F)F)[C@@]1(O)CCCC[C@H]1C ZINC000306849263 351159191 /nfs/dbraw/zinc/15/91/91/351159191.db2.gz NAPJUCMCUFSWEC-VXNVDRBHSA-N 0 0 208.223 3.046 10 30 BGEERN CC(C)C(C#N)(NCc1ccccc1)C(C)C ZINC000306851715 351175474 /nfs/dbraw/zinc/17/54/74/351175474.db2.gz QXVLRCKAILDKML-UHFFFAOYSA-N 0 0 230.355 3.351 10 30 BGEERN C=CCNc1cc(F)c(F)cc1Cl ZINC000306857863 351183405 /nfs/dbraw/zinc/18/34/05/351183405.db2.gz YUDBPEQXZXTPFJ-UHFFFAOYSA-N 0 0 203.619 3.216 10 30 BGEERN C#CCC(=O)c1cccc2ccsc21 ZINC000306862071 351244426 /nfs/dbraw/zinc/24/44/26/351244426.db2.gz GAPYHKYBNWDZCM-UHFFFAOYSA-N 0 0 200.262 3.107 10 30 BGEERN C=C(C)C(=O)c1cc(Br)oc1C ZINC000306875196 351268984 /nfs/dbraw/zinc/26/89/84/351268984.db2.gz BUGALTKWAZWXBM-UHFFFAOYSA-N 0 0 229.073 3.109 10 30 BGEERN Cc1cc(C2=CCCC2=O)c(C)cc1F ZINC000306879252 351272805 /nfs/dbraw/zinc/27/28/05/351272805.db2.gz JIVZTAHMPLFTBB-UHFFFAOYSA-N 0 0 204.244 3.189 10 30 BGEERN C=C(C)[C@@H](O)c1cc(Br)cs1 ZINC000306882441 351287906 /nfs/dbraw/zinc/28/79/06/351287906.db2.gz NGJAIVDHNJVOCF-MRVPVSSYSA-N 0 0 233.130 3.120 10 30 BGEERN C=C(C)[C@H](O)c1cc(Br)cs1 ZINC000306882442 351287962 /nfs/dbraw/zinc/28/79/62/351287962.db2.gz NGJAIVDHNJVOCF-QMMMGPOBSA-N 0 0 233.130 3.120 10 30 BGEERN C=C(C)CCNc1cccc(Cl)c1N ZINC000306883215 351287224 /nfs/dbraw/zinc/28/72/24/351287224.db2.gz OPHCSDGBTOLHTC-UHFFFAOYSA-N 0 0 210.708 3.300 10 30 BGEERN C=C(C)C[C@@H]([NH3+])c1ccc(O)c(Cl)c1 ZINC000306883739 351290345 /nfs/dbraw/zinc/29/03/45/351290345.db2.gz KWCADJABKYPPHA-SNVBAGLBSA-N 0 0 211.692 3.012 10 30 BGEERN C=C(C)CCNc1nc(Cl)ncc1Cl ZINC000306887398 351294465 /nfs/dbraw/zinc/29/44/65/351294465.db2.gz UIQGUIISVOSNNY-UHFFFAOYSA-N 0 0 232.114 3.162 10 30 BGEERN C=C(C)[C@H](O)Cc1ccc(Cl)cc1Cl ZINC000306888539 351295519 /nfs/dbraw/zinc/29/55/19/351295519.db2.gz WGWHXTPCOYPLBJ-LLVKDONJSA-N 0 0 231.122 3.473 10 30 BGEERN C=C(C)[C@@H](O)Cc1ccc(Cl)cc1Cl ZINC000306888540 351295273 /nfs/dbraw/zinc/29/52/73/351295273.db2.gz WGWHXTPCOYPLBJ-NSHDSACASA-N 0 0 231.122 3.473 10 30 BGEERN S[C@@H]1CCOc2ccc(Br)cc21 ZINC000306902753 372077545 /nfs/dbraw/zinc/07/75/45/372077545.db2.gz IAOJWWYDIAHKGI-SECBINFHSA-N 0 0 245.141 3.203 10 30 BGEERN S[C@H]1CCOc2ccc(Br)cc21 ZINC000306902754 372077494 /nfs/dbraw/zinc/07/74/94/372077494.db2.gz IAOJWWYDIAHKGI-VIFPVBQESA-N 0 0 245.141 3.203 10 30 BGEERN N#CCc1cccc(Cl)c1OC(F)F ZINC000306910262 351322791 /nfs/dbraw/zinc/32/27/91/351322791.db2.gz IDQORRXWINDVJW-UHFFFAOYSA-N 0 0 217.602 3.007 10 30 BGEERN N#Cc1cc(C(F)(F)F)c(F)cc1Cl ZINC000306911430 351324303 /nfs/dbraw/zinc/32/43/03/351324303.db2.gz KTUIXBSQCASGQS-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN N#Cc1cc(F)cc(C(F)(F)F)c1Cl ZINC000306914125 351327284 /nfs/dbraw/zinc/32/72/84/351327284.db2.gz QPQJJBXIYBTVHI-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN CC(C)=CC(=O)c1cc(Br)oc1C ZINC000306918310 351329370 /nfs/dbraw/zinc/32/93/70/351329370.db2.gz ZONASEHPXBIQKB-UHFFFAOYSA-N 0 0 243.100 3.499 10 30 BGEERN N#Cc1ccc(CF)cc1C(F)(F)F ZINC000306922768 344516406 /nfs/dbraw/zinc/51/64/06/344516406.db2.gz WVYAXUYJMGKUGG-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN C/C=C/C(=O)c1ccc(Br)s1 ZINC000306927745 351344294 /nfs/dbraw/zinc/34/42/94/351344294.db2.gz VMRWPLNQIPLMTQ-NSCUHMNNSA-N 0 0 231.114 3.269 10 30 BGEERN C=CC[C@H](C)Nc1ncc(Cl)s1 ZINC000306936824 351361018 /nfs/dbraw/zinc/36/10/18/351361018.db2.gz IJGGYYJMMQSYRN-LURJTMIESA-N 0 0 202.710 3.173 10 30 BGEERN C=CC[C@@H](C)Nc1ncc(Cl)s1 ZINC000306936825 343894864 /nfs/dbraw/zinc/89/48/64/343894864.db2.gz IJGGYYJMMQSYRN-ZCFIWIBFSA-N 0 0 202.710 3.173 10 30 BGEERN N#Cc1ccc(C(F)(F)F)c(CF)c1 ZINC000306944842 351372454 /nfs/dbraw/zinc/37/24/54/351372454.db2.gz YYEQIBVJPYJDEH-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN CC(=O)/C=C/c1c(F)cccc1Br ZINC000306945426 397960632 /nfs/dbraw/zinc/96/06/32/397960632.db2.gz ANIFHFUVRUYWHB-AATRIKPKSA-N 0 0 243.075 3.190 10 30 BGEERN N#Cc1c(CF)cccc1C(F)(F)F ZINC000306951282 351379084 /nfs/dbraw/zinc/37/90/84/351379084.db2.gz DGRZDUZZVWSDBF-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN CC(C)=CC(=O)c1cc(F)c(F)cc1F ZINC000306953338 353047103 /nfs/dbraw/zinc/04/71/03/353047103.db2.gz IANVIWAVWRIPKJ-UHFFFAOYSA-N 0 0 214.186 3.253 10 30 BGEERN Cc1ccc(F)cc1C1=CCCCC1=O ZINC000306961900 351382955 /nfs/dbraw/zinc/38/29/55/351382955.db2.gz FGZCREJHFFZQHL-UHFFFAOYSA-N 0 0 204.244 3.271 10 30 BGEERN Cc1cc(F)c(C2=CCCC2=O)cc1F ZINC000306967537 385728398 /nfs/dbraw/zinc/72/83/98/385728398.db2.gz NCDRGMWPTOSMQB-UHFFFAOYSA-N 0 0 208.207 3.020 10 30 BGEERN CSc1c(C#N)cccc1C(F)(F)F ZINC000306979888 351396947 /nfs/dbraw/zinc/39/69/47/351396947.db2.gz PEABGKUIVAWQSU-UHFFFAOYSA-N 0 0 217.215 3.299 10 30 BGEERN Cc1c(F)cccc1C1=CCCCC1=O ZINC000306988259 351405255 /nfs/dbraw/zinc/40/52/55/351405255.db2.gz RDMLXBZHSQOSED-UHFFFAOYSA-N 0 0 204.244 3.271 10 30 BGEERN Fc1cccc(CS)c1Br ZINC000306988341 353048901 /nfs/dbraw/zinc/04/89/01/353048901.db2.gz RFIPXUWEYHQNKB-UHFFFAOYSA-N 0 0 221.094 3.018 10 30 BGEERN C=C(Cl)CNc1cc(Br)ccn1 ZINC000306991793 351409610 /nfs/dbraw/zinc/40/96/10/351409610.db2.gz KSNSRKUATPDIBB-UHFFFAOYSA-N 0 0 247.523 3.009 10 30 BGEERN CCc1ccc(C2=CCCCC2=O)cc1 ZINC000306993228 351409672 /nfs/dbraw/zinc/40/96/72/351409672.db2.gz YRMDRFBKXGOMDA-UHFFFAOYSA-N 0 0 200.281 3.385 10 30 BGEERN Cc1cscc1NCCC(C)(C)C#N ZINC000307008691 351416786 /nfs/dbraw/zinc/41/67/86/351416786.db2.gz HKCSZWGLPDYCLE-UHFFFAOYSA-N 0 0 208.330 3.408 10 30 BGEERN C=C(Cl)CNc1ncc(C(C)C)s1 ZINC000307011908 351419354 /nfs/dbraw/zinc/41/93/54/351419354.db2.gz KJTKHANCAAVPEN-UHFFFAOYSA-N 0 0 216.737 3.431 10 30 BGEERN N#Cc1ccc(C(F)(F)F)c(F)c1Cl ZINC000307020166 351424702 /nfs/dbraw/zinc/42/47/02/351424702.db2.gz WFTRFTVDVCHIFF-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN C/C(=N\O)c1ccc(Cl)cc1Br ZINC000307020956 351428959 /nfs/dbraw/zinc/42/89/59/351428959.db2.gz BSFQTRZMBZIWOZ-VZUCSPMQSA-N 0 0 248.507 3.301 10 30 BGEERN C[C@H]1CC(=O)C=C(Cc2cccs2)C1 ZINC000307022263 351426559 /nfs/dbraw/zinc/42/65/59/351426559.db2.gz GSTJPEDYUYQHHN-SECBINFHSA-N 0 0 206.310 3.216 10 30 BGEERN C[C@@H]1CC(=O)C=C(Cc2cccs2)C1 ZINC000307022269 351426299 /nfs/dbraw/zinc/42/62/99/351426299.db2.gz GSTJPEDYUYQHHN-VIFPVBQESA-N 0 0 206.310 3.216 10 30 BGEERN COc1cccc2sc(C#N)c(Cl)c21 ZINC000307025613 538105299 /nfs/dbraw/zinc/10/52/99/538105299.db2.gz HLYOILINWVDSJC-UHFFFAOYSA-N 0 0 223.684 3.435 10 30 BGEERN Cc1c(Cl)ccc(Cl)c1CC#N ZINC000307026214 351434354 /nfs/dbraw/zinc/43/43/54/351434354.db2.gz JEYRCAIEQMDYDN-UHFFFAOYSA-N 0 0 200.068 3.368 10 30 BGEERN C=C(C)CN(C)c1cccc(Br)c1 ZINC000307027038 351435381 /nfs/dbraw/zinc/43/53/81/351435381.db2.gz ZHMAVCUFDCWUNQ-UHFFFAOYSA-N 0 0 240.144 3.461 10 30 BGEERN C=C(Br)CO[C@@H]1CCCC[C@H]1C ZINC000307028102 351436263 /nfs/dbraw/zinc/43/62/63/351436263.db2.gz KMDGYZDYNIRJTJ-PSASIEDQSA-N 0 0 233.149 3.490 10 30 BGEERN C=C(Br)CO[C@H]1CCCC[C@H]1C ZINC000307028103 351436052 /nfs/dbraw/zinc/43/60/52/351436052.db2.gz KMDGYZDYNIRJTJ-SCZZXKLOSA-N 0 0 233.149 3.490 10 30 BGEERN C=C(Br)CO[C@@H]1CCCC[C@@H]1C ZINC000307028104 351436447 /nfs/dbraw/zinc/43/64/47/351436447.db2.gz KMDGYZDYNIRJTJ-WCBMZHEXSA-N 0 0 233.149 3.490 10 30 BGEERN C=C(Br)CO[C@H]1CCCC[C@@H]1C ZINC000307028106 351436288 /nfs/dbraw/zinc/43/62/88/351436288.db2.gz KMDGYZDYNIRJTJ-WPRPVWTQSA-N 0 0 233.149 3.490 10 30 BGEERN C[C@H]1CCC[C@]1(C=O)CC#CC(C)(C)C ZINC000307028502 351436205 /nfs/dbraw/zinc/43/62/05/351436205.db2.gz LARYQRJUOUCROB-GXTWGEPZSA-N 0 0 206.329 3.431 10 30 BGEERN C[C@H]1CCC[C@@]1(C=O)CC#CC(C)(C)C ZINC000307028505 351436311 /nfs/dbraw/zinc/43/63/11/351436311.db2.gz LARYQRJUOUCROB-JSGCOSHPSA-N 0 0 206.329 3.431 10 30 BGEERN C[C@@H]1CCC[C@@]1(C=O)CC#CC(C)(C)C ZINC000307028507 351436147 /nfs/dbraw/zinc/43/61/47/351436147.db2.gz LARYQRJUOUCROB-OCCSQVGLSA-N 0 0 206.329 3.431 10 30 BGEERN C[C@@H]1CCC[C@]1(C=O)CC#CC(C)(C)C ZINC000307028510 351436301 /nfs/dbraw/zinc/43/63/01/351436301.db2.gz LARYQRJUOUCROB-TZMCWYRMSA-N 0 0 206.329 3.431 10 30 BGEERN O=C1CCC=C1c1ccccc1Br ZINC000307029702 351430797 /nfs/dbraw/zinc/43/07/97/351430797.db2.gz OPBYKBUWJAIMOZ-UHFFFAOYSA-N 0 0 237.096 3.195 10 30 BGEERN CC(=O)/C(C)=C/c1ccsc1Cl ZINC000307036995 351439181 /nfs/dbraw/zinc/43/91/81/351439181.db2.gz YFBXZHRZWVPELJ-AATRIKPKSA-N 0 0 200.690 3.394 10 30 BGEERN N#Cc1cc(F)cc(Cl)c1C(F)(F)F ZINC000307038172 351436197 /nfs/dbraw/zinc/43/61/97/351436197.db2.gz HQXJXTYTDAMCSC-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN C=C(Cl)CNc1c(N)ccc(Cl)c1F ZINC000307039521 351437266 /nfs/dbraw/zinc/43/72/66/351437266.db2.gz KFBQTMHAIFPCOJ-UHFFFAOYSA-N 0 0 235.089 3.226 10 30 BGEERN C=C(C)C[C@H]([NH3+])c1cccc(Cl)c1[O-] ZINC000307059183 351458123 /nfs/dbraw/zinc/45/81/23/351458123.db2.gz HIBCXOMNAQCYLR-JTQLQIEISA-N 0 0 211.692 3.012 10 30 BGEERN C=C(Br)C[N@H+]1CC[C@H](C)C[C@@H]1C ZINC000307060466 351457984 /nfs/dbraw/zinc/45/79/84/351457984.db2.gz DHPTZJLPKNZENI-WPRPVWTQSA-N 0 0 232.165 3.015 10 30 BGEERN Cc1ccc(C2=CCCCC2=O)c(C)c1 ZINC000307061449 351460176 /nfs/dbraw/zinc/46/01/76/351460176.db2.gz LAAMFXKBGGZGKT-UHFFFAOYSA-N 0 0 200.281 3.440 10 30 BGEERN C/C=C/C(=O)c1cc(OC)ccc1Cl ZINC000307084445 351474282 /nfs/dbraw/zinc/47/42/82/351474282.db2.gz LKTDSMNRUUCVGP-ONEGZZNKSA-N 0 0 210.660 3.107 10 30 BGEERN N#CCc1ccc(Cl)cc1OC(F)F ZINC000307103856 372086418 /nfs/dbraw/zinc/08/64/18/372086418.db2.gz FEADVFQZRBEGPG-UHFFFAOYSA-N 0 0 217.602 3.007 10 30 BGEERN N#Cc1c(F)cc(Cl)cc1C(F)(F)F ZINC000307108566 344926999 /nfs/dbraw/zinc/92/69/99/344926999.db2.gz MEGOPGLVPKHLTN-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN N#CCNc1cc(Cl)cc(Br)c1 ZINC000307110716 351484503 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/nfs/dbraw/zinc/57/23/08/352572308.db2.gz XSGIFBVJIQMRTH-UHFFFAOYSA-N 0 0 214.293 3.232 10 30 BGEERN N#Cc1ccc(C(=O)C(Cl)(Cl)Cl)cc1 ZINC000307400580 398161836 /nfs/dbraw/zinc/16/18/36/398161836.db2.gz DJDSYXLXKDAMFN-UHFFFAOYSA-N 0 0 248.496 3.111 10 30 BGEERN C=C[C@@H](C)Nc1cccc(Br)c1N ZINC000307402019 343935709 /nfs/dbraw/zinc/93/57/09/343935709.db2.gz ARKGTSNAFGXOPQ-SSDOTTSWSA-N 0 0 241.132 3.018 10 30 BGEERN C=C[C@H](C)Nc1cccc(Br)c1N ZINC000307402027 398106607 /nfs/dbraw/zinc/10/66/07/398106607.db2.gz ARKGTSNAFGXOPQ-ZETCQYMHSA-N 0 0 241.132 3.018 10 30 BGEERN C=CC(=O)c1c(Cl)cccc1Br ZINC000307405105 352580868 /nfs/dbraw/zinc/58/08/68/352580868.db2.gz CUYJLKRYLILGTQ-UHFFFAOYSA-N 0 0 245.503 3.471 10 30 BGEERN CC(C)(C)CC(=O)C#Cc1ccccc1 ZINC000307409168 343936677 /nfs/dbraw/zinc/93/66/77/343936677.db2.gz NBUZZFDQODYVPB-UHFFFAOYSA-N 0 0 200.281 3.043 10 30 BGEERN C/C=C/C(=O)c1ccc(OC)cc1Cl ZINC000307414934 386644921 /nfs/dbraw/zinc/64/49/21/386644921.db2.gz UGVVHSRAOIQZBA-ONEGZZNKSA-N 0 0 210.660 3.107 10 30 BGEERN N#Cc1cccc(C(F)(F)F)c1CF ZINC000307423003 398165132 /nfs/dbraw/zinc/16/51/32/398165132.db2.gz NMXLMICJZRSYBR-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN C=C[C@@H]([NH2+]C)c1ccc2sccc2c1 ZINC000307423476 343935888 /nfs/dbraw/zinc/93/58/88/343935888.db2.gz UUJYRZRKNJDFIN-LLVKDONJSA-N 0 0 203.310 3.348 10 30 BGEERN N#Cc1cc(F)c(Cl)cc1C(F)(F)F ZINC000307428632 386650279 /nfs/dbraw/zinc/65/02/79/386650279.db2.gz UJWFWTNBCTYEIL-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN CCC(C)N=Nc1cc(Br)ccn1 ZINC000307436555 352596042 /nfs/dbraw/zinc/59/60/42/352596042.db2.gz UCXWUJIXWGEFCP-KPKJPENVSA-N 0 0 242.120 3.042 10 30 BGEERN C[C@@H](C1CCCCC1)[C@@H]1CC(=O)C=CO1 ZINC000307441638 352599434 /nfs/dbraw/zinc/59/94/34/352599434.db2.gz SAALEEWTXLXRBF-GWCFXTLKSA-N 0 0 208.301 3.075 10 30 BGEERN C[C@@H](C1CCCCC1)[C@H]1CC(=O)C=CO1 ZINC000307441641 352599326 /nfs/dbraw/zinc/59/93/26/352599326.db2.gz SAALEEWTXLXRBF-GXFFZTMASA-N 0 0 208.301 3.075 10 30 BGEERN C[C@H](C1CCCCC1)[C@@H]1CC(=O)C=CO1 ZINC000307441643 352598915 /nfs/dbraw/zinc/59/89/15/352598915.db2.gz SAALEEWTXLXRBF-MFKMUULPSA-N 0 0 208.301 3.075 10 30 BGEERN C[C@H](C1CCCCC1)[C@H]1CC(=O)C=CO1 ZINC000307441646 352599144 /nfs/dbraw/zinc/59/91/44/352599144.db2.gz SAALEEWTXLXRBF-ZWNOBZJWSA-N 0 0 208.301 3.075 10 30 BGEERN N#CCc1ccc(Cl)c(F)c1Cl ZINC000307446467 352602191 /nfs/dbraw/zinc/60/21/91/352602191.db2.gz HQGFYDNZGGKEPW-UHFFFAOYSA-N 0 0 204.031 3.199 10 30 BGEERN N#CCc1ccc(OC(F)F)c(Cl)c1 ZINC000307447298 352602087 /nfs/dbraw/zinc/60/20/87/352602087.db2.gz IRDSBZBTRIYRPN-UHFFFAOYSA-N 0 0 217.602 3.007 10 30 BGEERN CC(C)Sc1nc(Cl)c(C#N)s1 ZINC000307448164 353077572 /nfs/dbraw/zinc/07/75/72/353077572.db2.gz KLTAHLZABBGYTR-UHFFFAOYSA-N 0 0 218.734 3.169 10 30 BGEERN CC(=O)/C=C/c1cccc(F)c1Br ZINC000307457910 353077712 /nfs/dbraw/zinc/07/77/12/353077712.db2.gz ZVDDNIPXCQYNBL-AATRIKPKSA-N 0 0 243.075 3.190 10 30 BGEERN C=C(C)CNc1cccc(Br)c1N ZINC000307463134 343935169 /nfs/dbraw/zinc/93/51/69/343935169.db2.gz GQMHYGWCHGVXCR-UHFFFAOYSA-N 0 0 241.132 3.019 10 30 BGEERN CC(C)=CC(=O)c1ccc(N)cc1Cl ZINC000307469990 352617515 /nfs/dbraw/zinc/61/75/15/352617515.db2.gz PCUNLBYSSKQESP-UHFFFAOYSA-N 0 0 209.676 3.071 10 30 BGEERN N#CCc1cccc(NCc2ccccc2)c1 ZINC000307471201 352613068 /nfs/dbraw/zinc/61/30/68/352613068.db2.gz WPTUNHHDVDQJSQ-UHFFFAOYSA-N 0 0 222.291 3.365 10 30 BGEERN N#CCCc1csc(-c2ccsc2)n1 ZINC000307473519 352616188 /nfs/dbraw/zinc/61/61/88/352616188.db2.gz HSKGRZVBBKWGEI-UHFFFAOYSA-N 0 0 220.322 3.328 10 30 BGEERN C=C(c1ccc(N)c(Cl)c1)C(F)(F)F ZINC000307483882 352620109 /nfs/dbraw/zinc/62/01/09/352620109.db2.gz STBVALFKSUAEFD-UHFFFAOYSA-N 0 0 221.609 3.498 10 30 BGEERN O=C1CCC=C1c1cccc(Br)c1 ZINC000307488086 398171437 /nfs/dbraw/zinc/17/14/37/398171437.db2.gz DMJGKWVYZXYJDF-UHFFFAOYSA-N 0 0 237.096 3.195 10 30 BGEERN N#C[C@@H](CNCc1ccccc1)C1CCCC1 ZINC000307492577 386686728 /nfs/dbraw/zinc/68/67/28/386686728.db2.gz HEVPFOLWHYIRAP-HNNXBMFYSA-N 0 0 228.339 3.106 10 30 BGEERN N#C[C@H](CNCc1ccccc1)C1CCCC1 ZINC000307492579 386685776 /nfs/dbraw/zinc/68/57/76/386685776.db2.gz HEVPFOLWHYIRAP-OAHLLOKOSA-N 0 0 228.339 3.106 10 30 BGEERN CC[C@H](S)C(=O)Nc1ccsc1Cl ZINC000307493414 352624799 /nfs/dbraw/zinc/62/47/99/352624799.db2.gz ZWTUTUFKPVIOPI-LURJTMIESA-N 0 0 235.761 3.048 10 30 BGEERN CC[C@@H](S)C(=O)Nc1ccsc1Cl ZINC000307493417 352624945 /nfs/dbraw/zinc/62/49/45/352624945.db2.gz ZWTUTUFKPVIOPI-ZCFIWIBFSA-N 0 0 235.761 3.048 10 30 BGEERN C=C(C)CNc1c(N)ccc(Cl)c1F ZINC000307496369 386689212 /nfs/dbraw/zinc/68/92/12/386689212.db2.gz IVFLYIUZPJCSKH-UHFFFAOYSA-N 0 0 214.671 3.049 10 30 BGEERN O=C1CCCC=C1c1occc1Br ZINC000307497233 386689678 /nfs/dbraw/zinc/68/96/78/386689678.db2.gz OFQMFJCWRGHPKF-UHFFFAOYSA-N 0 0 241.084 3.179 10 30 BGEERN Cc1cc(NCc2ccccc2)nc(C)c1C#N ZINC000307499983 352626943 /nfs/dbraw/zinc/62/69/43/352626943.db2.gz MAYYFUMOASOLMA-UHFFFAOYSA-N 0 0 237.306 3.182 10 30 BGEERN CC[C@H](C#N)C(=O)c1cc(F)ccc1Cl ZINC000307503236 352630603 /nfs/dbraw/zinc/63/06/03/352630603.db2.gz JNWRJTMLENTDDV-SSDOTTSWSA-N 0 0 225.650 3.212 10 30 BGEERN CC[C@@H](C#N)C(=O)c1cc(F)ccc1Cl ZINC000307503240 352630684 /nfs/dbraw/zinc/63/06/84/352630684.db2.gz JNWRJTMLENTDDV-ZETCQYMHSA-N 0 0 225.650 3.212 10 30 BGEERN C#Cc1nc(NCc2ccccc2)sc1C ZINC000307520897 352635493 /nfs/dbraw/zinc/63/54/93/352635493.db2.gz RVNDLWPDTLAMKO-UHFFFAOYSA-N 0 0 228.320 3.045 10 30 BGEERN N#Cc1cc(CF)cc(C(F)(F)F)c1 ZINC000307530597 345806904 /nfs/dbraw/zinc/80/69/04/345806904.db2.gz RDQHUWCLOJXXLN-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN C=CCNc1c(C)cc(Br)cc1F ZINC000307532896 352639167 /nfs/dbraw/zinc/63/91/67/352639167.db2.gz ZXXRHFHPTRQRKF-UHFFFAOYSA-N 0 0 244.107 3.495 10 30 BGEERN C/C=C/C(=O)c1cc(F)c(Cl)c(F)c1 ZINC000307534742 352639992 /nfs/dbraw/zinc/63/99/92/352639992.db2.gz HRRFSRMDVVHDOD-NSCUHMNNSA-N 0 0 216.614 3.377 10 30 BGEERN N#Cc1c(F)ccc(C(F)(F)F)c1Cl ZINC000307535179 345808735 /nfs/dbraw/zinc/80/87/35/345808735.db2.gz QUUZDAIMFBNCQT-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN C[C@@H]([C@@H](C#N)NCc1ccccc1)C(C)(C)C ZINC000307546573 352647951 /nfs/dbraw/zinc/64/79/51/352647951.db2.gz MNIUGJAMESPMMZ-GXTWGEPZSA-N 0 0 230.355 3.351 10 30 BGEERN C[C@@H]([C@H](C#N)NCc1ccccc1)C(C)(C)C ZINC000307546575 352648099 /nfs/dbraw/zinc/64/80/99/352648099.db2.gz MNIUGJAMESPMMZ-JSGCOSHPSA-N 0 0 230.355 3.351 10 30 BGEERN C[C@H]([C@H](C#N)NCc1ccccc1)C(C)(C)C ZINC000307546576 352647990 /nfs/dbraw/zinc/64/79/90/352647990.db2.gz MNIUGJAMESPMMZ-OCCSQVGLSA-N 0 0 230.355 3.351 10 30 BGEERN C[C@H]([C@@H](C#N)NCc1ccccc1)C(C)(C)C ZINC000307546578 352647994 /nfs/dbraw/zinc/64/79/94/352647994.db2.gz MNIUGJAMESPMMZ-TZMCWYRMSA-N 0 0 230.355 3.351 10 30 BGEERN C=CCCNc1nc(Cl)nc2ccsc21 ZINC000307549043 352647378 /nfs/dbraw/zinc/64/73/78/352647378.db2.gz PCELKSTZKXBRBT-UHFFFAOYSA-N 0 0 239.731 3.333 10 30 BGEERN C/C(=N\O)c1ccc(Cl)c(Br)c1 ZINC000307549502 352647410 /nfs/dbraw/zinc/64/74/10/352647410.db2.gz WSRCZDRDKDMLPR-VZUCSPMQSA-N 0 0 248.507 3.301 10 30 BGEERN C[C@@H](C#N)[C@H](C)Nc1ccsc1Cl ZINC000307551221 352648633 /nfs/dbraw/zinc/64/86/33/352648633.db2.gz PIVYSRGYHHXOBQ-BQBZGAKWSA-N 0 0 214.721 3.362 10 30 BGEERN C[C@@H](C#N)[C@@H](C)Nc1ccsc1Cl ZINC000307551222 352648782 /nfs/dbraw/zinc/64/87/82/352648782.db2.gz PIVYSRGYHHXOBQ-NKWVEPMBSA-N 0 0 214.721 3.362 10 30 BGEERN C[C@@H](Nc1ccsc1Cl)[C@H](C)C#N ZINC000307551223 352648870 /nfs/dbraw/zinc/64/88/70/352648870.db2.gz PIVYSRGYHHXOBQ-RNFRBKRXSA-N 0 0 214.721 3.362 10 30 BGEERN C[C@H](C#N)[C@H](C)Nc1ccsc1Cl ZINC000307551224 352648490 /nfs/dbraw/zinc/64/84/90/352648490.db2.gz PIVYSRGYHHXOBQ-RQJHMYQMSA-N 0 0 214.721 3.362 10 30 BGEERN N#Cc1ccc(C(F)(F)F)cc1CF ZINC000307552335 345813381 /nfs/dbraw/zinc/81/33/81/345813381.db2.gz CLAQOIATGJVZJC-UHFFFAOYSA-N 0 0 203.138 3.047 10 30 BGEERN CC1CCC(C=O)(CC(F)(F)F)CC1 ZINC000307595894 386749776 /nfs/dbraw/zinc/74/97/76/386749776.db2.gz LCQWVQCKAWNFJE-UHFFFAOYSA-N 0 0 208.223 3.334 10 30 BGEERN CSCc1cccc(C2=CCCC2=O)c1 ZINC000307609895 352668247 /nfs/dbraw/zinc/66/82/47/352668247.db2.gz HDDPKTLXHGEHQP-UHFFFAOYSA-N 0 0 218.321 3.296 10 30 BGEERN C=CCOc1c(Br)ccc(F)c1F ZINC000307620700 343951298 /nfs/dbraw/zinc/95/12/98/343951298.db2.gz BCMNIIVALSSZDD-UHFFFAOYSA-N 0 0 249.054 3.292 10 30 BGEERN C/C=C/C(=O)c1ccc(Br)cc1F ZINC000307622287 352693084 /nfs/dbraw/zinc/69/30/84/352693084.db2.gz GYMWUUFLVUZXTP-NSCUHMNNSA-N 0 0 243.075 3.347 10 30 BGEERN N#Cc1cc(F)c(C(F)(F)F)cc1Cl ZINC000307645470 372136255 /nfs/dbraw/zinc/13/62/55/372136255.db2.gz YSINWAWXWDLHGA-UHFFFAOYSA-N 0 0 223.556 3.370 10 30 BGEERN Cc1c(Cl)ccc(CC#N)c1Cl ZINC000307653403 352742882 /nfs/dbraw/zinc/74/28/82/352742882.db2.gz PNALCGOOPAGCAE-UHFFFAOYSA-N 0 0 200.068 3.368 10 30 BGEERN C=CC(=O)c1ccc(F)cc1C(F)(F)F ZINC000307661663 352748264 /nfs/dbraw/zinc/74/82/64/352748264.db2.gz WGQGSUQZDLUSQT-UHFFFAOYSA-N 0 0 218.149 3.213 10 30 BGEERN N#CCc1cc(F)ccc1OCc1ccccc1 ZINC000307663272 353091354 /nfs/dbraw/zinc/09/13/54/353091354.db2.gz XFYPZWJWYGMEIB-UHFFFAOYSA-N 0 0 241.265 3.471 10 30 BGEERN C=CC(=O)c1cccc(NC(=O)OC(C)(C)C)c1 ZINC000307674228 541316012 /nfs/dbraw/zinc/31/60/12/541316012.db2.gz CPFIFHWCJUUTOI-UHFFFAOYSA-N 0 0 247.294 3.402 10 30 BGEERN O=C1CCCC=C1c1cc(F)cc(F)c1 ZINC000307681825 352796315 /nfs/dbraw/zinc/79/63/15/352796315.db2.gz YVKKVWRABJZJCL-UHFFFAOYSA-N 0 0 208.207 3.101 10 30 BGEERN N#CC(F)(F)c1ccc(Cl)cc1F ZINC000307695703 352955288 /nfs/dbraw/zinc/95/52/88/352955288.db2.gz JOQWQMQGZFTLRU-UHFFFAOYSA-N 0 0 205.566 3.094 10 30 BGEERN C#C[C@@H]1CCCC[C@@H]1C(=O)OCc1ccccc1 ZINC000307707527 527294820 /nfs/dbraw/zinc/29/48/20/527294820.db2.gz ZKGDJOHGBVTZOW-CABCVRRESA-N 0 0 242.318 3.169 10 30 BGEERN C[C@@H](CC#N)Nc1ccsc1Cl ZINC000307726777 353113302 /nfs/dbraw/zinc/11/33/02/353113302.db2.gz DIAJQZTZJDYZGZ-LURJTMIESA-N 0 0 200.694 3.116 10 30 BGEERN C[C@H](CC#N)Nc1ccsc1Cl ZINC000307726778 353113255 /nfs/dbraw/zinc/11/32/55/353113255.db2.gz DIAJQZTZJDYZGZ-ZCFIWIBFSA-N 0 0 200.694 3.116 10 30 BGEERN C#CCSCc1ccccc1Br ZINC000307728081 372142521 /nfs/dbraw/zinc/14/25/21/372142521.db2.gz GLUJKJWTUSCTJC-UHFFFAOYSA-N 0 0 241.153 3.316 10 30 BGEERN C=C(c1cccc(=S)[nH]1)C(F)(F)F ZINC000307729880 353113938 /nfs/dbraw/zinc/11/39/38/353113938.db2.gz JRLBZSFEQZRADR-UHFFFAOYSA-N 0 0 205.204 3.320 10 30 BGEERN N#C[C@@]1(NCc2ccccc2)CC2CCC1CC2 ZINC000307729952 353116118 /nfs/dbraw/zinc/11/61/18/353116118.db2.gz HQJUQUOFIGZEKN-BCLQGDPASA-N 0 0 240.350 3.249 10 30 BGEERN CC(=O)/C=C/c1cscc1Br ZINC000307738728 353122429 /nfs/dbraw/zinc/12/24/29/353122429.db2.gz XOESAKHWTYNPNC-NSCUHMNNSA-N 0 0 231.114 3.113 10 30 BGEERN Cc1nc(C2(C#N)CCCC2)sc1C ZINC000307748791 353126258 /nfs/dbraw/zinc/12/62/58/353126258.db2.gz DDRYCBZPAJZQLT-UHFFFAOYSA-N 0 0 206.314 3.095 10 30 BGEERN C=C(Cl)CNc1nccc(C)c1Cl ZINC000307758511 353130514 /nfs/dbraw/zinc/13/05/14/353130514.db2.gz OWHQCONXIDBLCZ-UHFFFAOYSA-N 0 0 217.099 3.208 10 30 BGEERN C/C=C\C(=O)c1cscc1Br ZINC000307888832 353156910 /nfs/dbraw/zinc/15/69/10/353156910.db2.gz AYGJPUVGMLVEJU-IHWYPQMZSA-N 0 0 231.114 3.269 10 30 BGEERN C/C=C\C(=O)c1cc(Br)cs1 ZINC000307920623 346725982 /nfs/dbraw/zinc/72/59/82/346725982.db2.gz KHJGOEQYCLHLNV-IHWYPQMZSA-N 0 0 231.114 3.269 10 30 BGEERN CC(=O)C=C(C)c1ccc(Cl)s1 ZINC000307923071 353257630 /nfs/dbraw/zinc/25/76/30/353257630.db2.gz LIAGPHBVPJCIBT-AATRIKPKSA-N 0 0 200.690 3.394 10 30 BGEERN C/C=C\C(=O)c1ccc(Br)s1 ZINC000307931758 353269609 /nfs/dbraw/zinc/26/96/09/353269609.db2.gz VMRWPLNQIPLMTQ-IHWYPQMZSA-N 0 0 231.114 3.269 10 30 BGEERN CC(=O)/C(C)=C\c1cc(Cl)cs1 ZINC000307933815 346726112 /nfs/dbraw/zinc/72/61/12/346726112.db2.gz FGCYQQBBKFHRMQ-UTCJRWHESA-N 0 0 200.690 3.394 10 30 BGEERN CC=CC(=O)Cc1sccc1Br ZINC000307938191 353270502 /nfs/dbraw/zinc/27/05/02/353270502.db2.gz RAUZKYNWWWWZEC-IHWYPQMZSA-N 0 0 245.141 3.198 10 30 BGEERN CC/C=C\C(=O)c1occc1Br ZINC000307938813 350084461 /nfs/dbraw/zinc/08/44/61/350084461.db2.gz RUFJEPNIQJDXGQ-ARJAWSKDSA-N 0 0 229.073 3.191 10 30 BGEERN C=C(C)CSC[C@@H](F)C(F)(F)F ZINC000307960359 385358957 /nfs/dbraw/zinc/35/89/57/385358957.db2.gz KEMGHUQLTMDFHE-ZCFIWIBFSA-N 0 0 202.216 3.196 10 30 BGEERN C/C=C\C(=O)c1ccc(Br)cc1F ZINC000308106692 353885566 /nfs/dbraw/zinc/88/55/66/353885566.db2.gz GYMWUUFLVUZXTP-IHWYPQMZSA-N 0 0 243.075 3.347 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)Nc1ccc(C#N)c(F)c1 ZINC000308118304 176147661 /nfs/dbraw/zinc/14/76/61/176147661.db2.gz NKGKDWDNTVCIAA-BXKDBHETSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@@H]1C(=O)Nc1ccc(C#N)c(F)c1 ZINC000308118305 177124014 /nfs/dbraw/zinc/12/40/14/177124014.db2.gz NKGKDWDNTVCIAA-CABZTGNLSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@H]1C(=O)Nc1ccc(C#N)c(F)c1 ZINC000308118306 177139930 /nfs/dbraw/zinc/13/99/30/177139930.db2.gz NKGKDWDNTVCIAA-JOYOIKCWSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1ccc(C#N)c(F)c1 ZINC000308118307 176126797 /nfs/dbraw/zinc/12/67/97/176126797.db2.gz NKGKDWDNTVCIAA-SKDRFNHKSA-N 0 0 246.285 3.072 10 30 BGEERN C/C=C\C(=O)c1cccc(Br)c1F ZINC000308135208 354200590 /nfs/dbraw/zinc/20/05/90/354200590.db2.gz NRNLHXVDJYJTOU-RQOWECAXSA-N 0 0 243.075 3.347 10 30 BGEERN C=CCOCc1cc(F)ccc1Br ZINC000308149119 354320079 /nfs/dbraw/zinc/32/00/79/354320079.db2.gz FFCAWULGBNEQHI-UHFFFAOYSA-N 0 0 245.091 3.291 10 30 BGEERN Cc1cc(C#N)cc(NC(=O)[C@@H]2CCC[C@H]2C)c1 ZINC000308177681 229224126 /nfs/dbraw/zinc/22/41/26/229224126.db2.gz BLIPBDULTMWACJ-BXUZGUMPSA-N 0 0 242.322 3.241 10 30 BGEERN Cc1cc(C#N)cc(NC(=O)[C@H]2CCC[C@@H]2C)c1 ZINC000308177685 229223477 /nfs/dbraw/zinc/22/34/77/229223477.db2.gz BLIPBDULTMWACJ-FZMZJTMJSA-N 0 0 242.322 3.241 10 30 BGEERN Cc1cc(C#N)cc(NC(=O)[C@H]2CCC[C@H]2C)c1 ZINC000308177690 229223536 /nfs/dbraw/zinc/22/35/36/229223536.db2.gz BLIPBDULTMWACJ-RISCZKNCSA-N 0 0 242.322 3.241 10 30 BGEERN Cc1cc(C#N)cc(NC(=O)[C@@H]2CCC[C@@H]2C)c1 ZINC000308177696 229223912 /nfs/dbraw/zinc/22/39/12/229223912.db2.gz BLIPBDULTMWACJ-SMDDNHRTSA-N 0 0 242.322 3.241 10 30 BGEERN CC(C)(C)NN=Cc1cc(Cl)cs1 ZINC000308263810 355232147 /nfs/dbraw/zinc/23/21/47/355232147.db2.gz OQNXOIXIHAZLKT-UHFFFAOYSA-N 0 0 216.737 3.124 10 30 BGEERN Cc1cc(N[C@@H](C)c2cccs2)cc(C#N)n1 ZINC000308276841 178180620 /nfs/dbraw/zinc/18/06/20/178180620.db2.gz PBFDNWKPCWCDEA-JTQLQIEISA-N 0 0 243.335 3.496 10 30 BGEERN Cc1cc(N[C@H](C)c2cccs2)cc(C#N)n1 ZINC000308276842 178186880 /nfs/dbraw/zinc/18/68/80/178186880.db2.gz PBFDNWKPCWCDEA-SNVBAGLBSA-N 0 0 243.335 3.496 10 30 BGEERN C/C=C\C(=O)c1ccc(Cl)c(OC)c1 ZINC000308433437 355577596 /nfs/dbraw/zinc/57/75/96/355577596.db2.gz IHSLCZCYQQNCDL-ARJAWSKDSA-N 0 0 210.660 3.107 10 30 BGEERN C/C=C\C(=O)c1cc(F)c(Cl)c(F)c1 ZINC000308453149 355647125 /nfs/dbraw/zinc/64/71/25/355647125.db2.gz HRRFSRMDVVHDOD-IHWYPQMZSA-N 0 0 216.614 3.377 10 30 BGEERN C/C=C\C(=O)c1cc(OC)ccc1Cl ZINC000308456205 355631918 /nfs/dbraw/zinc/63/19/18/355631918.db2.gz LKTDSMNRUUCVGP-ARJAWSKDSA-N 0 0 210.660 3.107 10 30 BGEERN C=CC[C@@H](O)CCc1ccc(Cl)cc1 ZINC000308463210 346875217 /nfs/dbraw/zinc/87/52/17/346875217.db2.gz GZVVAHLFPZXROS-GFCCVEGCSA-N 0 0 210.704 3.210 10 30 BGEERN C=CCSCC(=O)c1ccccc1Cl ZINC000308513658 342852968 /nfs/dbraw/zinc/85/29/68/342852968.db2.gz DFQVZLHQKPUGCY-UHFFFAOYSA-N 0 0 226.728 3.442 10 30 BGEERN C=CCSCC(=O)c1ccc(Cl)cc1 ZINC000308527354 342853446 /nfs/dbraw/zinc/85/34/46/342853446.db2.gz JEJZWPZSGUKWQO-UHFFFAOYSA-N 0 0 226.728 3.442 10 30 BGEERN C=CCSCCC(=O)c1ccccc1 ZINC000308546911 342854787 /nfs/dbraw/zinc/85/47/87/342854787.db2.gz OHMSMKOEAZBGFW-UHFFFAOYSA-N 0 0 206.310 3.179 10 30 BGEERN C=CCS[C@@H](C)C(=O)c1ccccc1 ZINC000308560677 342854005 /nfs/dbraw/zinc/85/40/05/342854005.db2.gz VVLNTEAUCOMSJY-JTQLQIEISA-N 0 0 206.310 3.177 10 30 BGEERN C=CCS[C@H](C)C(=O)c1ccccc1 ZINC000308560678 342853959 /nfs/dbraw/zinc/85/39/59/342853959.db2.gz VVLNTEAUCOMSJY-SNVBAGLBSA-N 0 0 206.310 3.177 10 30 BGEERN C=CCSCC(=O)c1ccc(C)cc1 ZINC000308567528 342855188 /nfs/dbraw/zinc/85/51/88/342855188.db2.gz ZDDDPMSCZKFIEC-UHFFFAOYSA-N 0 0 206.310 3.097 10 30 BGEERN CC/C(=N/O)c1cccc(C(F)(F)F)c1 ZINC000308738457 346906881 /nfs/dbraw/zinc/90/68/81/346906881.db2.gz QRABFGHDTMOVCV-ZROIWOOFSA-N 0 0 217.190 3.294 10 30 BGEERN CC(=O)/C(C)=C/c1ccc([C@@H]2C[C@H]2C)o1 ZINC000308773221 342870720 /nfs/dbraw/zinc/87/07/20/342870720.db2.gz DMKDRKMHWANHDN-DBSYZWFUSA-N 0 0 204.269 3.395 10 30 BGEERN CC(=O)/C(C)=C/c1ccc([C@@H]2C[C@@H]2C)o1 ZINC000308773222 342870685 /nfs/dbraw/zinc/87/06/85/342870685.db2.gz DMKDRKMHWANHDN-QSLLUVDFSA-N 0 0 204.269 3.395 10 30 BGEERN C=CCSCC(=O)c1ccc(C)c(C)c1 ZINC000308779513 342870615 /nfs/dbraw/zinc/87/06/15/342870615.db2.gz CBPJLDNVNHKZPM-UHFFFAOYSA-N 0 0 220.337 3.405 10 30 BGEERN CC/C=C\C(=O)c1c(F)ccc(C)c1F ZINC000308780668 342870711 /nfs/dbraw/zinc/87/07/11/342870711.db2.gz SQCGQIKHBFQECT-PLNGDYQASA-N 0 0 210.223 3.422 10 30 BGEERN C/C=C\C(=O)c1cccc(OC(C)C)c1 ZINC000308781055 342871403 /nfs/dbraw/zinc/87/14/03/342871403.db2.gz BNVKLNXCICCDQR-XQRVVYSFSA-N 0 0 204.269 3.233 10 30 BGEERN C/C=C\C(=O)c1ccccc1C(F)(F)F ZINC000308781080 342871406 /nfs/dbraw/zinc/87/14/06/342871406.db2.gz DKFQEDQQEJMVGK-DJWKRKHSSA-N 0 0 214.186 3.464 10 30 BGEERN C=CCSCC(=O)c1ccc(CC)cc1 ZINC000308781203 342871483 /nfs/dbraw/zinc/87/14/83/342871483.db2.gz CTUMIBFSZGSWAZ-UHFFFAOYSA-N 0 0 220.337 3.351 10 30 BGEERN C=CCSCc1cc(C(C)=O)ccc1O ZINC000308784410 342871504 /nfs/dbraw/zinc/87/15/04/342871504.db2.gz FEGZXEYPMDJENI-UHFFFAOYSA-N 0 0 222.309 3.014 10 30 BGEERN CCC(CC)C(=O)c1ccc(C#N)cc1 ZINC000308786222 346911857 /nfs/dbraw/zinc/91/18/57/346911857.db2.gz GFGRHXHFPYIOBI-UHFFFAOYSA-N 0 0 201.269 3.177 10 30 BGEERN C/C=C\C(=O)c1ccccc1OC(F)F ZINC000308794188 342871588 /nfs/dbraw/zinc/87/15/88/342871588.db2.gz GDAICUJQDIGUQY-DJWKRKHSSA-N 0 0 212.195 3.047 10 30 BGEERN C/C=C/C(=O)c1ccccc1OC(F)F ZINC000308794189 342871586 /nfs/dbraw/zinc/87/15/86/342871586.db2.gz GDAICUJQDIGUQY-GORDUTHDSA-N 0 0 212.195 3.047 10 30 BGEERN C=CCCC(=O)c1ccc(OC)cc1Cl ZINC000308795989 342871613 /nfs/dbraw/zinc/87/16/13/342871613.db2.gz GYQCRCDQZBDCEE-UHFFFAOYSA-N 0 0 224.687 3.498 10 30 BGEERN C=CCSCC(=O)c1ccc(F)c(F)c1 ZINC000308796657 342871696 /nfs/dbraw/zinc/87/16/96/342871696.db2.gz KNSKTDDHIQYMEQ-UHFFFAOYSA-N 0 0 228.263 3.067 10 30 BGEERN CCC(CC)C(=O)c1cccc(C#N)c1 ZINC000308797523 342871607 /nfs/dbraw/zinc/87/16/07/342871607.db2.gz IMCNPFNOPOCWJH-UHFFFAOYSA-N 0 0 201.269 3.177 10 30 BGEERN C=CCSCC(=O)c1ccc(F)cc1F ZINC000308801158 346922097 /nfs/dbraw/zinc/92/20/97/346922097.db2.gz MOWKXPUTAGNBNS-UHFFFAOYSA-N 0 0 228.263 3.067 10 30 BGEERN CCCCC(=O)c1ccc(C#N)c(F)c1 ZINC000308802246 342872227 /nfs/dbraw/zinc/87/22/27/342872227.db2.gz NEBNBKNMXNPBHG-UHFFFAOYSA-N 0 0 205.232 3.070 10 30 BGEERN COc1ccc(Cl)c(C(=O)C=C(C)C)c1 ZINC000308804657 342872223 /nfs/dbraw/zinc/87/22/23/342872223.db2.gz NSVRPVXTGIHYCS-UHFFFAOYSA-N 0 0 224.687 3.498 10 30 BGEERN CCC[C@H](C)C(=O)c1cccc(C#N)c1 ZINC000308805769 342872208 /nfs/dbraw/zinc/87/22/08/342872208.db2.gz ODDKFEFSDWXDLL-JTQLQIEISA-N 0 0 201.269 3.177 10 30 BGEERN CCC[C@@H](C)C(=O)c1cccc(C#N)c1 ZINC000308805770 342872188 /nfs/dbraw/zinc/87/21/88/342872188.db2.gz ODDKFEFSDWXDLL-SNVBAGLBSA-N 0 0 201.269 3.177 10 30 BGEERN C=CCSCCC(=O)c1ccc(F)cc1 ZINC000308809126 342872122 /nfs/dbraw/zinc/87/21/22/342872122.db2.gz POIGGBMOFTVXGC-UHFFFAOYSA-N 0 0 224.300 3.318 10 30 BGEERN C/C=C/C(=O)c1cccc(OC(F)F)c1 ZINC000308816735 342873396 /nfs/dbraw/zinc/87/33/96/342873396.db2.gz VWMLXDXUPQRFIR-DUXPYHPUSA-N 0 0 212.195 3.047 10 30 BGEERN C/C=C\C(=O)c1cccc(OC(F)F)c1 ZINC000308816737 346922392 /nfs/dbraw/zinc/92/23/92/346922392.db2.gz VWMLXDXUPQRFIR-RQOWECAXSA-N 0 0 212.195 3.047 10 30 BGEERN CCC(CC)C(=O)c1ccccc1C#N ZINC000308820566 342873401 /nfs/dbraw/zinc/87/34/01/342873401.db2.gz YBQQPVLWBJHWGM-UHFFFAOYSA-N 0 0 201.269 3.177 10 30 BGEERN CCCCC(=O)c1cccc(F)c1C#N ZINC000308825732 342872803 /nfs/dbraw/zinc/87/28/03/342872803.db2.gz RIJHEWVVSCZJEV-UHFFFAOYSA-N 0 0 205.232 3.070 10 30 BGEERN C=CCCC(=O)c1cc(F)c(F)cc1F ZINC000308833207 342873877 /nfs/dbraw/zinc/87/38/77/342873877.db2.gz VCCVODKJIIILDO-UHFFFAOYSA-N 0 0 214.186 3.253 10 30 BGEERN C=CCSCC(=O)c1ccc(C)cc1C ZINC000308837187 342873996 /nfs/dbraw/zinc/87/39/96/342873996.db2.gz XAIWQRMLCWQCIF-UHFFFAOYSA-N 0 0 220.337 3.405 10 30 BGEERN CCC[C@H](C)C(=O)c1ccccc1C#N ZINC000308841017 342874249 /nfs/dbraw/zinc/87/42/49/342874249.db2.gz YUBQPQBCMDCPGI-JTQLQIEISA-N 0 0 201.269 3.177 10 30 BGEERN CCC[C@@H](C)C(=O)c1ccccc1C#N ZINC000308841018 342874286 /nfs/dbraw/zinc/87/42/86/342874286.db2.gz YUBQPQBCMDCPGI-SNVBAGLBSA-N 0 0 201.269 3.177 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1cscc1Cl ZINC000308861551 346927579 /nfs/dbraw/zinc/92/75/79/346927579.db2.gz BQBPVGPGLREEFJ-GZMMTYOYSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1cscc1Cl ZINC000308861553 348908941 /nfs/dbraw/zinc/90/89/41/348908941.db2.gz BQBPVGPGLREEFJ-KCJUWKMLSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1cscc1Cl ZINC000308861555 348909020 /nfs/dbraw/zinc/90/90/20/348909020.db2.gz BQBPVGPGLREEFJ-KWQFWETISA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1cscc1Cl ZINC000308861556 348909318 /nfs/dbraw/zinc/90/93/18/348909318.db2.gz BQBPVGPGLREEFJ-LDYMZIIASA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1sccc1Cl ZINC000308872869 385238541 /nfs/dbraw/zinc/23/85/41/385238541.db2.gz LMHRKRPLQMFVPK-PSASIEDQSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1sccc1Cl ZINC000308872871 385238758 /nfs/dbraw/zinc/23/87/58/385238758.db2.gz LMHRKRPLQMFVPK-SCZZXKLOSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1sccc1Cl ZINC000308872873 133451274 /nfs/dbraw/zinc/45/12/74/133451274.db2.gz LMHRKRPLQMFVPK-WCBMZHEXSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1sccc1Cl ZINC000308872875 385239950 /nfs/dbraw/zinc/23/99/50/385239950.db2.gz LMHRKRPLQMFVPK-WPRPVWTQSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@H]1CCC[C@H]1NCc1ccsc1Cl ZINC000308895155 385247693 /nfs/dbraw/zinc/24/76/93/385247693.db2.gz ZKNHRDARFIROJW-PSASIEDQSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@H]1CCC[C@@H]1NCc1ccsc1Cl ZINC000308895156 385248036 /nfs/dbraw/zinc/24/80/36/385248036.db2.gz ZKNHRDARFIROJW-SCZZXKLOSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@@H]1CCC[C@H]1NCc1ccsc1Cl ZINC000308895157 385247540 /nfs/dbraw/zinc/24/75/40/385247540.db2.gz ZKNHRDARFIROJW-WCBMZHEXSA-N 0 0 240.759 3.183 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1NCc1ccsc1Cl ZINC000308895158 385247093 /nfs/dbraw/zinc/24/70/93/385247093.db2.gz ZKNHRDARFIROJW-WPRPVWTQSA-N 0 0 240.759 3.183 10 30 BGEERN CCO/C=C/C(=O)c1c(F)cccc1Cl ZINC000309021951 538110134 /nfs/dbraw/zinc/11/01/34/538110134.db2.gz VIOFDWRDZUSJLU-VOTSOKGWSA-N 0 0 228.650 3.212 10 30 BGEERN C=CCCCC[NH2+][C@H]1CCCC[C@@H]1C#N ZINC000309057498 349439273 /nfs/dbraw/zinc/43/92/73/349439273.db2.gz UBFGJVBJVSOSLV-OLZOCXBDSA-N 0 0 206.333 3.015 10 30 BGEERN C=CCCCC[NH2+][C@@H]1CCCC[C@H]1C#N ZINC000309057499 349439209 /nfs/dbraw/zinc/43/92/09/349439209.db2.gz UBFGJVBJVSOSLV-QWHCGFSZSA-N 0 0 206.333 3.015 10 30 BGEERN C=CCCCC[NH2+][C@H]1CCCC[C@H]1C#N ZINC000309057500 349438829 /nfs/dbraw/zinc/43/88/29/349438829.db2.gz UBFGJVBJVSOSLV-STQMWFEESA-N 0 0 206.333 3.015 10 30 BGEERN CCCCCCCC[C@@H](O)c1cn[nH]c1 ZINC000309094756 538110339 /nfs/dbraw/zinc/11/03/39/538110339.db2.gz GDZJUXFPPQHYIE-GFCCVEGCSA-N 0 0 210.321 3.194 10 30 BGEERN CCCCCCCC[C@H](O)c1cn[nH]c1 ZINC000309094760 538110395 /nfs/dbraw/zinc/11/03/95/538110395.db2.gz GDZJUXFPPQHYIE-LBPRGKRZSA-N 0 0 210.321 3.194 10 30 BGEERN CCO/C=C1\CCCC2(CCCC2)C1=O ZINC000309102756 342892856 /nfs/dbraw/zinc/89/28/56/342892856.db2.gz GOXMIYCXQRDAHF-ZHACJKMWSA-N 0 0 208.301 3.220 10 30 BGEERN C/C=C\C(=O)c1cccc(OC(F)(F)F)c1 ZINC000309113972 342893104 /nfs/dbraw/zinc/89/31/04/342893104.db2.gz PTQATZGEZHERKH-RQOWECAXSA-N 0 0 230.185 3.344 10 30 BGEERN N#Cc1ccccc1C(=O)Cc1cccs1 ZINC000309178010 342903313 /nfs/dbraw/zinc/90/33/13/342903313.db2.gz AGCKXQMTJJISJT-UHFFFAOYSA-N 0 0 227.288 3.045 10 30 BGEERN Fc1ccc(OC(F)(F)F)nc1C(F)(F)F ZINC000309183079 342904231 /nfs/dbraw/zinc/90/42/31/342904231.db2.gz GEFZUOWUZXTYEP-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN CCC(CC)C(=O)c1ccc(C#N)c(F)c1 ZINC000309190019 342904200 /nfs/dbraw/zinc/90/42/00/342904200.db2.gz MXBQWIWEVBQQLX-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN Nc1ccc(C#Cc2ccccc2)cc1Cl ZINC000309191179 350160307 /nfs/dbraw/zinc/16/03/07/350160307.db2.gz ODRRRUXBCFWTCE-UHFFFAOYSA-N 0 0 227.694 3.322 10 30 BGEERN CCC(CC)C(=O)c1cccc(F)c1C#N ZINC000309191592 342907242 /nfs/dbraw/zinc/90/72/42/342907242.db2.gz OSMMSGAIXXZZGD-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN Fc1cncc(OC(F)(F)F)c1C(F)(F)F ZINC000309192595 342907634 /nfs/dbraw/zinc/90/76/34/342907634.db2.gz PJRCSEZALCWBQQ-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN C=CCCC(=O)c1cc(F)c(OC)cc1F ZINC000309194470 342907647 /nfs/dbraw/zinc/90/76/47/342907647.db2.gz ROOAXDDQKWBULH-UHFFFAOYSA-N 0 0 226.222 3.122 10 30 BGEERN N#Cc1ccc(C(=O)C2CCCC2)cc1F ZINC000309196325 342907646 /nfs/dbraw/zinc/90/76/46/342907646.db2.gz SYWWUKKYNWNTCB-UHFFFAOYSA-N 0 0 217.243 3.070 10 30 BGEERN CCOC(=O)c1ccc(C(=O)C=C(C)C)s1 ZINC000309198345 342907619 /nfs/dbraw/zinc/90/76/19/342907619.db2.gz VSISSTFTWBBVOB-UHFFFAOYSA-N 0 0 238.308 3.074 10 30 BGEERN C[C@@H]1O[C@@]1(C)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000309199031 342907624 /nfs/dbraw/zinc/90/76/24/342907624.db2.gz WEVBMUSZSXUPMM-CWVOPPJFSA-N 0 0 236.698 3.100 10 30 BGEERN CCCCc1ccc2ncc(C#N)cc2c1 ZINC000309201576 350167824 /nfs/dbraw/zinc/16/78/24/350167824.db2.gz AFDUYOGMNYPCJV-UHFFFAOYSA-N 0 0 210.280 3.449 10 30 BGEERN Fc1cc(C(F)(F)F)c(OC(F)(F)F)cn1 ZINC000309204828 342911160 /nfs/dbraw/zinc/91/11/60/342911160.db2.gz BQZZLAYHPLSQAM-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1ncc(C(F)(F)F)cc1OC(F)(F)F ZINC000309212898 342914098 /nfs/dbraw/zinc/91/40/98/342914098.db2.gz IEGWSEHZOZLFKL-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN CCC(C)(C)C(=O)c1cccc(F)c1C#N ZINC000309223571 346994964 /nfs/dbraw/zinc/99/49/64/346994964.db2.gz RMLFQANJQYDROE-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN CC[C@@H](Nc1ccc(C#N)c(C)n1)C(C)C ZINC000309227728 350211224 /nfs/dbraw/zinc/21/12/24/350211224.db2.gz SFMQSICBWJOUFU-GFCCVEGCSA-N 0 0 217.316 3.108 10 30 BGEERN CC[C@H](Nc1ccc(C#N)c(C)n1)C(C)C ZINC000309227730 171550695 /nfs/dbraw/zinc/55/06/95/171550695.db2.gz SFMQSICBWJOUFU-LBPRGKRZSA-N 0 0 217.316 3.108 10 30 BGEERN Fc1nc(C(F)(F)F)ccc1OC(F)(F)F ZINC000309227963 342915671 /nfs/dbraw/zinc/91/56/71/342915671.db2.gz VAUDKOGGYBHFCC-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN C=CCCC(=O)c1ccc(C(=O)OCC)s1 ZINC000309231230 346997622 /nfs/dbraw/zinc/99/76/22/346997622.db2.gz XMRWMHWVWUMJCF-UHFFFAOYSA-N 0 0 238.308 3.074 10 30 BGEERN Fc1cnc(C(F)(F)F)c(OC(F)(F)F)c1 ZINC000309234424 342920372 /nfs/dbraw/zinc/92/03/72/342920372.db2.gz AFRYSFODRICSPV-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Cc1nc(N[C@H](C)C(C)C)c(Cl)cc1C#N ZINC000309250116 180023352 /nfs/dbraw/zinc/02/33/52/180023352.db2.gz MTCSSLFTQIWKJM-MRVPVSSYSA-N 0 0 237.734 3.372 10 30 BGEERN Cc1nc(N[C@@H](C)C(C)C)c(Cl)cc1C#N ZINC000309250119 180022224 /nfs/dbraw/zinc/02/22/24/180022224.db2.gz MTCSSLFTQIWKJM-QMMMGPOBSA-N 0 0 237.734 3.372 10 30 BGEERN Cc1ccc(-c2ccccc2N)c(C#N)c1 ZINC000309254879 350244711 /nfs/dbraw/zinc/24/47/11/350244711.db2.gz GDXCTTUVKJNJKP-UHFFFAOYSA-N 0 0 208.264 3.116 10 30 BGEERN Fc1ccc(C(F)(F)F)nc1OC(F)(F)F ZINC000309281383 343027483 /nfs/dbraw/zinc/02/74/83/343027483.db2.gz GRMCNUDGUOMBQT-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN CC(C)c1cnc(N[C@@H]2CC[C@H](C#N)C2)s1 ZINC000309326419 136217967 /nfs/dbraw/zinc/21/79/67/136217967.db2.gz GQCQKOUXBHJMLP-VHSXEESVSA-N 0 0 235.356 3.371 10 30 BGEERN CCC(CC)C(=O)c1ccc(F)c(C#N)c1 ZINC000309355642 347040049 /nfs/dbraw/zinc/04/00/49/347040049.db2.gz HUNMPZDAOCBDEE-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN Fc1cc(OC(F)(F)F)cnc1C(F)(F)F ZINC000309361918 347042527 /nfs/dbraw/zinc/04/25/27/347042527.db2.gz MFGYRQGDEXTWAZ-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1cc(C(F)(F)F)ncc1OC(F)(F)F ZINC000309364439 343333114 /nfs/dbraw/zinc/33/31/14/343333114.db2.gz NNUUUXATTYJFAV-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1cncc(C(F)(F)F)c1OC(F)(F)F ZINC000309369775 343333201 /nfs/dbraw/zinc/33/32/01/343333201.db2.gz RILRSSFYLVASTR-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN CCC(C)(C)C(=O)c1ccc(F)c(C#N)c1 ZINC000309372872 343347763 /nfs/dbraw/zinc/34/77/63/343347763.db2.gz SXBCNOJJGAZWJY-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN CCC(C)(C)C(=O)c1ccc(C#N)c(F)c1 ZINC000309378783 343345852 /nfs/dbraw/zinc/34/58/52/343345852.db2.gz WWLYVCWRSOHBDQ-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN C/C=C\C(=O)c1ccc(OC(F)(F)F)cc1 ZINC000309383409 347044468 /nfs/dbraw/zinc/04/44/68/347044468.db2.gz ZTQZYTHELKQEHJ-IHWYPQMZSA-N 0 0 230.185 3.344 10 30 BGEERN C/C=C/C(=O)c1ccc(OC(F)(F)F)cc1 ZINC000309383416 347044465 /nfs/dbraw/zinc/04/44/65/347044465.db2.gz ZTQZYTHELKQEHJ-NSCUHMNNSA-N 0 0 230.185 3.344 10 30 BGEERN Fc1nccc(OC(F)(F)F)c1C(F)(F)F ZINC000309387666 343352355 /nfs/dbraw/zinc/35/23/55/343352355.db2.gz AYXXGZKCOAQVNL-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1ccnc(OC(F)(F)F)c1C(F)(F)F ZINC000309407777 343384932 /nfs/dbraw/zinc/38/49/32/343384932.db2.gz FNQPCEAWVQKFAQ-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1ccc(OC(F)(F)F)c(C(F)(F)F)n1 ZINC000309497334 343620636 /nfs/dbraw/zinc/62/06/36/343620636.db2.gz DZGMCANDAHDJEA-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1nc(OC(F)(F)F)ccc1C(F)(F)F ZINC000309497419 343620476 /nfs/dbraw/zinc/62/04/76/343620476.db2.gz FILVRHGULYUOAY-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1cc(OC(F)(F)F)nc(C(F)(F)F)c1 ZINC000309504432 343643967 /nfs/dbraw/zinc/64/39/67/343643967.db2.gz JSOPZRMLFCDXIY-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN C=C(C)C(=O)c1ccc(N(CC)CC)cc1 ZINC000309506286 343644066 /nfs/dbraw/zinc/64/40/66/343644066.db2.gz LAUPCTSJIUASIY-UHFFFAOYSA-N 0 0 217.312 3.292 10 30 BGEERN C/C=C\C(=O)c1ccc(N(CC)CC)cc1 ZINC000309506923 343644459 /nfs/dbraw/zinc/64/44/59/343644459.db2.gz LSTIEHCCKCVLAT-DAXSKMNVSA-N 0 0 217.312 3.292 10 30 BGEERN C/C=C/C(=O)c1ccc(N(CC)CC)cc1 ZINC000309506924 343644610 /nfs/dbraw/zinc/64/46/10/343644610.db2.gz LSTIEHCCKCVLAT-QPJJXVBHSA-N 0 0 217.312 3.292 10 30 BGEERN CC(C)(C)CC(=O)c1cccc(F)c1C#N ZINC000309508556 343644257 /nfs/dbraw/zinc/64/42/57/343644257.db2.gz NDCCJIRFRURYPN-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN COc1cc(F)c(C(=O)C=C(C)C)cc1F ZINC000309509935 343643414 /nfs/dbraw/zinc/64/34/14/343643414.db2.gz OTVPROKQLOSRCX-UHFFFAOYSA-N 0 0 226.222 3.122 10 30 BGEERN Fc1ncc(OC(F)(F)F)cc1C(F)(F)F ZINC000309514395 343661758 /nfs/dbraw/zinc/66/17/58/343661758.db2.gz SWDJZQNGCNXSTG-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1c(OC(F)(F)F)ccnc1C(F)(F)F ZINC000309517658 343662451 /nfs/dbraw/zinc/66/24/51/343662451.db2.gz WDZWSIAPWDMDLM-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1cnc(OC(F)(F)F)c(C(F)(F)F)c1 ZINC000309518856 343662200 /nfs/dbraw/zinc/66/22/00/343662200.db2.gz XBTRPZHGHDVIMA-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN N#Cc1cc(C(=O)C2CCCC2)ccc1F ZINC000309537545 343709406 /nfs/dbraw/zinc/70/94/06/343709406.db2.gz FOMWYATYIQMBOU-UHFFFAOYSA-N 0 0 217.243 3.070 10 30 BGEERN CC(C)(C)CC(=O)c1ccc(F)c(C#N)c1 ZINC000309578031 343932801 /nfs/dbraw/zinc/93/28/01/343932801.db2.gz RBVBEXAGFKFPCY-UHFFFAOYSA-N 0 0 219.259 3.316 10 30 BGEERN Fc1cnc(C(F)(F)F)cc1OC(F)(F)F ZINC000309580233 343932806 /nfs/dbraw/zinc/93/28/06/343932806.db2.gz RZNUTUXWYPYQPX-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN C#CCCCNc1cccc2ccncc21 ZINC000309587380 633959212 /nfs/dbraw/zinc/95/92/12/633959212.db2.gz WLIAJMHUVLJAMS-UHFFFAOYSA-N 0 0 210.280 3.060 10 30 BGEERN CCC[C@@H](C)C(=O)c1ccc(F)c(C#N)c1 ZINC000309587541 343933300 /nfs/dbraw/zinc/93/33/00/343933300.db2.gz WPMXFNXBHJCORW-SECBINFHSA-N 0 0 219.259 3.316 10 30 BGEERN CCC[C@H](C)C(=O)c1ccc(F)c(C#N)c1 ZINC000309587542 343933332 /nfs/dbraw/zinc/93/33/32/343933332.db2.gz WPMXFNXBHJCORW-VIFPVBQESA-N 0 0 219.259 3.316 10 30 BGEERN N#Cc1ccc(-c2ccccc2N)cc1Cl ZINC000309622005 342755938 /nfs/dbraw/zinc/75/59/38/342755938.db2.gz PEVRPWKSZQOYBK-UHFFFAOYSA-N 0 0 228.682 3.461 10 30 BGEERN Cc1c(Cl)cnc(N[C@H](C)C(C)C)c1C#N ZINC000309705826 384542867 /nfs/dbraw/zinc/54/28/67/384542867.db2.gz VHOSIDYWYJAZKM-SECBINFHSA-N 0 0 237.734 3.372 10 30 BGEERN Cc1c(Cl)cnc(N[C@@H](C)C(C)C)c1C#N ZINC000309705828 177603847 /nfs/dbraw/zinc/60/38/47/177603847.db2.gz VHOSIDYWYJAZKM-VIFPVBQESA-N 0 0 237.734 3.372 10 30 BGEERN C[C@@H](Nc1ccncc1C#N)c1cccs1 ZINC000309733295 370252306 /nfs/dbraw/zinc/25/23/06/370252306.db2.gz BPSHCKAUEGEDGS-SECBINFHSA-N 0 0 229.308 3.188 10 30 BGEERN C[C@H](Nc1ccncc1C#N)c1cccs1 ZINC000309733297 370252598 /nfs/dbraw/zinc/25/25/98/370252598.db2.gz BPSHCKAUEGEDGS-VIFPVBQESA-N 0 0 229.308 3.188 10 30 BGEERN CC[C@@H](Nc1cc(C)nc(C#N)c1)C(C)C ZINC000310011153 529209054 /nfs/dbraw/zinc/20/90/54/529209054.db2.gz IPQSYNSTWRUWPC-CYBMUJFWSA-N 0 0 217.316 3.108 10 30 BGEERN CC[C@H](Nc1cc(C)nc(C#N)c1)C(C)C ZINC000310011154 388667224 /nfs/dbraw/zinc/66/72/24/388667224.db2.gz IPQSYNSTWRUWPC-ZDUSSCGKSA-N 0 0 217.316 3.108 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)Nc1cccc(CC#N)c1 ZINC000313405829 398225003 /nfs/dbraw/zinc/22/50/03/398225003.db2.gz CMCXBNMYIMITHP-BXUZGUMPSA-N 0 0 242.322 3.127 10 30 BGEERN C[C@H]1CCC[C@@H]1C(=O)Nc1cccc(CC#N)c1 ZINC000313405830 134601128 /nfs/dbraw/zinc/60/11/28/134601128.db2.gz CMCXBNMYIMITHP-FZMZJTMJSA-N 0 0 242.322 3.127 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1cccc(CC#N)c1 ZINC000313405831 398225101 /nfs/dbraw/zinc/22/51/01/398225101.db2.gz CMCXBNMYIMITHP-RISCZKNCSA-N 0 0 242.322 3.127 10 30 BGEERN C[C@H]1CCC[C@H]1C(=O)Nc1cccc(CC#N)c1 ZINC000313405832 134600889 /nfs/dbraw/zinc/60/08/89/134600889.db2.gz CMCXBNMYIMITHP-SMDDNHRTSA-N 0 0 242.322 3.127 10 30 BGEERN N#CCc1cccc(N[C@@H]2CCC[C@H]3C[C@H]32)c1 ZINC000313423693 370585552 /nfs/dbraw/zinc/58/55/52/370585552.db2.gz HENIBOKNXACFMJ-NWANDNLSSA-N 0 0 226.323 3.353 10 30 BGEERN C[C@@H](Nc1cccc(C#N)c1)[C@H]1C[C@H]1C ZINC000321695974 259477763 /nfs/dbraw/zinc/47/77/63/259477763.db2.gz SKKNEVIQGIQRTR-BREBYQMCSA-N 0 0 200.285 3.015 10 30 BGEERN C[C@H](Nc1cccc(C#N)c1)[C@@H]1C[C@H]1C ZINC000321695976 387293527 /nfs/dbraw/zinc/29/35/27/387293527.db2.gz SKKNEVIQGIQRTR-GBIKHYSHSA-N 0 0 200.285 3.015 10 30 BGEERN C[C@@H](Nc1cccc(C#N)c1)[C@@H]1C[C@H]1C ZINC000321695978 259477476 /nfs/dbraw/zinc/47/74/76/259477476.db2.gz SKKNEVIQGIQRTR-GIPNMCIBSA-N 0 0 200.285 3.015 10 30 BGEERN C[C@H](Nc1cccc(C#N)c1)[C@H]1C[C@H]1C ZINC000321695980 387293767 /nfs/dbraw/zinc/29/37/67/387293767.db2.gz SKKNEVIQGIQRTR-NRUUGDAUSA-N 0 0 200.285 3.015 10 30 BGEERN CC[C@H](Nc1cccc(OCC#N)c1)[C@H]1C[C@@H]1C ZINC000321757114 644159371 /nfs/dbraw/zinc/15/93/71/644159371.db2.gz CAJUJFOMPMONRD-CQDKDKBSSA-N 0 0 244.338 3.435 10 30 BGEERN CC[C@H](Nc1cccc(OCC#N)c1)[C@@H]1C[C@H]1C ZINC000321757116 644157719 /nfs/dbraw/zinc/15/77/19/644157719.db2.gz CAJUJFOMPMONRD-DFBGVHRSSA-N 0 0 244.338 3.435 10 30 BGEERN CC[C@H](Nc1cccc(OCC#N)c1)[C@@H]1C[C@@H]1C ZINC000321757118 711793012 /nfs/dbraw/zinc/79/30/12/711793012.db2.gz CAJUJFOMPMONRD-GLQYFDAESA-N 0 0 244.338 3.435 10 30 BGEERN CC[C@H](Nc1cccc(OCC#N)c1)[C@H]1C[C@H]1C ZINC000321757120 711792947 /nfs/dbraw/zinc/79/29/47/711792947.db2.gz CAJUJFOMPMONRD-UGFHNGPFSA-N 0 0 244.338 3.435 10 30 BGEERN C[C@@H](Nc1ccc(CC#N)cc1)[C@H]1C[C@H]1C ZINC000322051537 387870932 /nfs/dbraw/zinc/87/09/32/387870932.db2.gz AUFHCHWFZBAATC-GYSYKLTISA-N 0 0 214.312 3.209 10 30 BGEERN C[C@@H](Nc1ccc(CC#N)cc1)[C@@H]1C[C@H]1C ZINC000322051538 259488047 /nfs/dbraw/zinc/48/80/47/259488047.db2.gz AUFHCHWFZBAATC-JTNHKYCSSA-N 0 0 214.312 3.209 10 30 BGEERN C[C@H](Nc1ccc(CC#N)cc1)[C@H]1C[C@H]1C ZINC000322051540 387870884 /nfs/dbraw/zinc/87/08/84/387870884.db2.gz AUFHCHWFZBAATC-SUNKGSAMSA-N 0 0 214.312 3.209 10 30 BGEERN C[C@H](Nc1ccc(CC#N)cc1)[C@@H]1C[C@H]1C ZINC000322051542 259488274 /nfs/dbraw/zinc/48/82/74/259488274.db2.gz AUFHCHWFZBAATC-UHIISALHSA-N 0 0 214.312 3.209 10 30 BGEERN C[C@@H](Nc1cccc(CC#N)c1)[C@H]1C[C@H]1C ZINC000322081784 387884318 /nfs/dbraw/zinc/88/43/18/387884318.db2.gz UWJDTKDTXOBFKB-GYSYKLTISA-N 0 0 214.312 3.209 10 30 BGEERN C[C@@H](Nc1cccc(CC#N)c1)[C@@H]1C[C@H]1C ZINC000322081785 387882830 /nfs/dbraw/zinc/88/28/30/387882830.db2.gz UWJDTKDTXOBFKB-JTNHKYCSSA-N 0 0 214.312 3.209 10 30 BGEERN C[C@H](Nc1cccc(CC#N)c1)[C@H]1C[C@H]1C ZINC000322081786 387884266 /nfs/dbraw/zinc/88/42/66/387884266.db2.gz UWJDTKDTXOBFKB-SUNKGSAMSA-N 0 0 214.312 3.209 10 30 BGEERN C[C@H](Nc1cccc(CC#N)c1)[C@@H]1C[C@H]1C ZINC000322081787 387882974 /nfs/dbraw/zinc/88/29/74/387882974.db2.gz UWJDTKDTXOBFKB-UHIISALHSA-N 0 0 214.312 3.209 10 30 BGEERN C[C@@H](Nc1cccc(OCC#N)c1)[C@H]1C[C@H]1C ZINC000322092373 636797996 /nfs/dbraw/zinc/79/79/96/636797996.db2.gz WQNDLFJKWNDRNK-GYSYKLTISA-N 0 0 230.311 3.045 10 30 BGEERN C[C@@H](Nc1cccc(OCC#N)c1)[C@@H]1C[C@H]1C ZINC000322092376 644183884 /nfs/dbraw/zinc/18/38/84/644183884.db2.gz WQNDLFJKWNDRNK-JTNHKYCSSA-N 0 0 230.311 3.045 10 30 BGEERN C[C@H](Nc1cccc(OCC#N)c1)[C@H]1C[C@H]1C ZINC000322092378 644183714 /nfs/dbraw/zinc/18/37/14/644183714.db2.gz WQNDLFJKWNDRNK-SUNKGSAMSA-N 0 0 230.311 3.045 10 30 BGEERN C[C@H](Nc1cccc(OCC#N)c1)[C@@H]1C[C@H]1C ZINC000322092381 636797439 /nfs/dbraw/zinc/79/74/39/636797439.db2.gz WQNDLFJKWNDRNK-UHIISALHSA-N 0 0 230.311 3.045 10 30 BGEERN C=CC(=O)NC(C)(C)c1cc(C(F)(F)F)on1 ZINC000328597443 518654407 /nfs/dbraw/zinc/65/44/07/518654407.db2.gz HGQAETKADVIGGO-UHFFFAOYSA-N 0 0 248.204 3.071 10 30 BGEERN C[C@H](CC1CC1)NC(=O)c1conc1C1CC1 ZINC000329442198 136366098 /nfs/dbraw/zinc/36/60/98/136366098.db2.gz BONZGYVVSCKYIM-MRVPVSSYSA-N 0 0 234.299 3.045 10 30 BGEERN N#Cc1ccnc(N[C@H]2CCc3ccccc32)c1 ZINC000335016173 384009716 /nfs/dbraw/zinc/00/97/16/384009716.db2.gz JXAAEIRUQJDAJZ-AWEZNQCLSA-N 0 0 235.290 3.053 10 30 BGEERN N#Cc1ccnc(N[C@@H]2CCc3ccccc32)c1 ZINC000335016187 384009171 /nfs/dbraw/zinc/00/91/71/384009171.db2.gz JXAAEIRUQJDAJZ-CQSZACIVSA-N 0 0 235.290 3.053 10 30 BGEERN CC(C)(C#N)N1CCc2sc(Cl)cc2C1 ZINC000335387484 534998943 /nfs/dbraw/zinc/99/89/43/534998943.db2.gz DXFSWTARGXANSY-UHFFFAOYSA-N 0 0 240.759 3.062 10 30 BGEERN CC(C)(C#N)CC(=O)N1CCCC2(CCCC2)C1 ZINC000335974429 534976855 /nfs/dbraw/zinc/97/68/55/534976855.db2.gz UPQSHRILCWXNLN-UHFFFAOYSA-N 0 0 248.370 3.109 10 30 BGEERN N#Cc1ncccc1N[C@@H]1CCc2ccccc21 ZINC000336024851 134057057 /nfs/dbraw/zinc/05/70/57/134057057.db2.gz VQOQPCBBOJKADF-CYBMUJFWSA-N 0 0 235.290 3.053 10 30 BGEERN N#Cc1ncccc1N[C@H]1CCc2ccccc21 ZINC000336024852 134056687 /nfs/dbraw/zinc/05/66/87/134056687.db2.gz VQOQPCBBOJKADF-ZDUSSCGKSA-N 0 0 235.290 3.053 10 30 BGEERN CC[C@@H](Nc1ncc(C#N)cc1Cl)C(C)C ZINC000336677965 342815805 /nfs/dbraw/zinc/81/58/05/342815805.db2.gz CDDMMYFYORQCEA-LLVKDONJSA-N 0 0 237.734 3.453 10 30 BGEERN CC[C@H](Nc1ncc(C#N)cc1Cl)C(C)C ZINC000336677975 385614720 /nfs/dbraw/zinc/61/47/20/385614720.db2.gz CDDMMYFYORQCEA-NSHDSACASA-N 0 0 237.734 3.453 10 30 BGEERN CCC[C@H]1C[C@H]1Nc1ncc(C#N)cc1Cl ZINC000336739027 169538705 /nfs/dbraw/zinc/53/87/05/169538705.db2.gz ORPOGGOLFDKFFV-GXSJLCMTSA-N 0 0 235.718 3.207 10 30 BGEERN CCC[C@@H]1C[C@@H]1Nc1ncc(C#N)cc1Cl ZINC000336739035 384262699 /nfs/dbraw/zinc/26/26/99/384262699.db2.gz ORPOGGOLFDKFFV-KOLCDFICSA-N 0 0 235.718 3.207 10 30 BGEERN CCC[C@@H]1C[C@H]1Nc1ncc(C#N)cc1Cl ZINC000336739036 386670093 /nfs/dbraw/zinc/67/00/93/386670093.db2.gz ORPOGGOLFDKFFV-MWLCHTKSSA-N 0 0 235.718 3.207 10 30 BGEERN CCC[C@H]1C[C@@H]1Nc1ncc(C#N)cc1Cl ZINC000336739037 384262361 /nfs/dbraw/zinc/26/23/61/384262361.db2.gz ORPOGGOLFDKFFV-ONGXEEELSA-N 0 0 235.718 3.207 10 30 BGEERN Cc1nc([C@@H](C)NCCC(C)(C)C#N)cs1 ZINC000336744249 352682272 /nfs/dbraw/zinc/68/22/72/352682272.db2.gz PYSYJZPTVOCLPF-SECBINFHSA-N 0 0 237.372 3.042 10 30 BGEERN Cc1nc([C@H](C)NCCC(C)(C)C#N)cs1 ZINC000336744250 352682421 /nfs/dbraw/zinc/68/24/21/352682421.db2.gz PYSYJZPTVOCLPF-VIFPVBQESA-N 0 0 237.372 3.042 10 30 BGEERN Cc1cc(C#N)cc(N[C@H]2CCc3ccccc32)n1 ZINC000341463714 177725729 /nfs/dbraw/zinc/72/57/29/177725729.db2.gz IGBULUMCDQADOJ-HNNXBMFYSA-N 0 0 249.317 3.361 10 30 BGEERN CC(C)c1nc(CN[C@@H]2CCC[C@H]2C#N)cs1 ZINC000350451923 136360910 /nfs/dbraw/zinc/36/09/10/136360910.db2.gz DDEIJURNWBSVGR-CMPLNLGQSA-N 0 0 249.383 3.048 10 30 BGEERN CC(C)c1nc(CN[C@H]2CCC[C@H]2C#N)cs1 ZINC000350451925 136360836 /nfs/dbraw/zinc/36/08/36/136360836.db2.gz DDEIJURNWBSVGR-JQWIXIFHSA-N 0 0 249.383 3.048 10 30 BGEERN CC(C)c1nc(CN[C@H]2CCC[C@@H]2C#N)cs1 ZINC000350451926 136360932 /nfs/dbraw/zinc/36/09/32/136360932.db2.gz DDEIJURNWBSVGR-PWSUYJOCSA-N 0 0 249.383 3.048 10 30 BGEERN CC(C)c1nc(CN[C@@H]2CCC[C@@H]2C#N)cs1 ZINC000350451928 136360721 /nfs/dbraw/zinc/36/07/21/136360721.db2.gz DDEIJURNWBSVGR-ZYHUDNBSSA-N 0 0 249.383 3.048 10 30 BGEERN C=CCSCC(=O)c1cccc(C)c1 ZINC000379483308 373006642 /nfs/dbraw/zinc/00/66/42/373006642.db2.gz BBPRPKUUZWTJRD-UHFFFAOYSA-N 0 0 206.310 3.097 10 30 BGEERN C=CCSCC(=O)c1ccccc1C ZINC000379484836 373006459 /nfs/dbraw/zinc/00/64/59/373006459.db2.gz FESREWVKBDXEPV-UHFFFAOYSA-N 0 0 206.310 3.097 10 30 BGEERN C=CCSCC(=O)c1cc(F)ccc1F ZINC000379831084 361894085 /nfs/dbraw/zinc/89/40/85/361894085.db2.gz CPHIFNBYGWBNIK-UHFFFAOYSA-N 0 0 228.263 3.067 10 30 BGEERN C=CCSCC(=O)c1c(F)cccc1F ZINC000379901920 373087667 /nfs/dbraw/zinc/08/76/67/373087667.db2.gz GALVNIMUIQOZBR-UHFFFAOYSA-N 0 0 228.263 3.067 10 30 BGEERN N#CCc1cc(F)c(C(F)(F)F)cc1F ZINC000379968896 373097023 /nfs/dbraw/zinc/09/70/23/373097023.db2.gz OUWVPUMUKMGHQW-UHFFFAOYSA-N 0 0 221.128 3.050 10 30 BGEERN N#Cc1ccc(N[C@@H]2CCC[C@H]3C[C@H]32)c(F)c1 ZINC000380094803 343678341 /nfs/dbraw/zinc/67/83/41/343678341.db2.gz VTVFRCWTCMAGPC-DMDPSCGWSA-N 0 0 230.286 3.298 10 30 BGEERN Fc1ccc(C(F)(F)F)c(OC(F)(F)F)n1 ZINC000380993048 373730383 /nfs/dbraw/zinc/73/03/83/373730383.db2.gz LSABLKIPDKRHFJ-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Cc1cc(CN[C@@H]2CCCC[C@@H]2C#N)cs1 ZINC000381126552 344478246 /nfs/dbraw/zinc/47/82/46/344478246.db2.gz GESJCMMHXYYIPM-CHWSQXEVSA-N 0 0 234.368 3.229 10 30 BGEERN Cc1cc(CN[C@H]2CCCC[C@@H]2C#N)cs1 ZINC000381126554 344478161 /nfs/dbraw/zinc/47/81/61/344478161.db2.gz GESJCMMHXYYIPM-OLZOCXBDSA-N 0 0 234.368 3.229 10 30 BGEERN Cc1cc(CN[C@@H]2CCCC[C@H]2C#N)cs1 ZINC000381126564 344478382 /nfs/dbraw/zinc/47/83/82/344478382.db2.gz GESJCMMHXYYIPM-QWHCGFSZSA-N 0 0 234.368 3.229 10 30 BGEERN Cc1cc(CN[C@H]2CCCC[C@H]2C#N)cs1 ZINC000381126567 344478263 /nfs/dbraw/zinc/47/82/63/344478263.db2.gz GESJCMMHXYYIPM-STQMWFEESA-N 0 0 234.368 3.229 10 30 BGEERN CC(C)[C@@H]1CCC[C@@H]1[NH2+][C@H]1CCC[C@H]1C#N ZINC000381509584 346211437 /nfs/dbraw/zinc/21/14/37/346211437.db2.gz QSUTYOHXCBUNAM-XUXIUFHCSA-N 0 0 220.360 3.093 10 30 BGEERN Fc1cc(OC(F)(F)F)cc(C(F)(F)F)n1 ZINC000381534110 361477069 /nfs/dbraw/zinc/47/70/69/361477069.db2.gz FYRGEQOJDIFGGS-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1ccnc(C(F)(F)F)c1OC(F)(F)F ZINC000381539859 361477630 /nfs/dbraw/zinc/47/76/30/361477630.db2.gz IFSHSOAZQNRQJA-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1c(OC(F)(F)F)nccc1C(F)(F)F ZINC000381592169 361496645 /nfs/dbraw/zinc/49/66/45/361496645.db2.gz DKMWLJOHSZDPHJ-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN C[C@H](CC#N)N(C)C[C@H]1CCCCC1(F)F ZINC000381681475 367446423 /nfs/dbraw/zinc/44/64/23/367446423.db2.gz MGDOJGQBQWNUOY-GHMZBOCLSA-N 0 0 230.302 3.046 10 30 BGEERN C[C@H](CC#N)N(C)C[C@@H]1CCCCC1(F)F ZINC000381681478 355961735 /nfs/dbraw/zinc/96/17/35/355961735.db2.gz MGDOJGQBQWNUOY-MNOVXSKESA-N 0 0 230.302 3.046 10 30 BGEERN C[C@@H](CC#N)N(C)C[C@@H]1CCCCC1(F)F ZINC000381681481 367445998 /nfs/dbraw/zinc/44/59/98/367445998.db2.gz MGDOJGQBQWNUOY-QWRGUYRKSA-N 0 0 230.302 3.046 10 30 BGEERN C[C@@H](CC#N)N(C)C[C@H]1CCCCC1(F)F ZINC000381681482 367445873 /nfs/dbraw/zinc/44/58/73/367445873.db2.gz MGDOJGQBQWNUOY-WDEREUQCSA-N 0 0 230.302 3.046 10 30 BGEERN CC(Cc1cccc(C(F)(F)F)c1)=NO ZINC000382597020 388273719 /nfs/dbraw/zinc/27/37/19/388273719.db2.gz JQWCNASELFFRIW-UHFFFAOYSA-N 0 0 217.190 3.098 10 30 BGEERN C=CCCC(=O)c1cc(C)c(OC)cc1C ZINC000382672702 361973150 /nfs/dbraw/zinc/97/31/50/361973150.db2.gz CDOTVNISDVOBSZ-UHFFFAOYSA-N 0 0 218.296 3.461 10 30 BGEERN C=CCCC(=O)c1cc(F)cc(F)c1OC ZINC000382673065 361973120 /nfs/dbraw/zinc/97/31/20/361973120.db2.gz FFRXLJGUJSRALZ-UHFFFAOYSA-N 0 0 226.222 3.122 10 30 BGEERN C=CCCC(=O)c1cc(F)c(F)c(OC)c1 ZINC000382673563 361973769 /nfs/dbraw/zinc/97/37/69/361973769.db2.gz GRPWRSQBXYCVIC-UHFFFAOYSA-N 0 0 226.222 3.122 10 30 BGEERN C=CC(=O)c1c(OC)ccc2ccccc21 ZINC000382673753 361973812 /nfs/dbraw/zinc/97/38/12/361973812.db2.gz HTLITWJGSKSMHU-UHFFFAOYSA-N 0 0 212.248 3.217 10 30 BGEERN C=CCCC(=O)c1ccc(OC)cc1C ZINC000382673984 361974402 /nfs/dbraw/zinc/97/44/02/361974402.db2.gz ILIFKKILLHZQCN-UHFFFAOYSA-N 0 0 204.269 3.153 10 30 BGEERN C=CC(=O)c1cccc(C(F)(F)F)c1C ZINC000382702558 361977767 /nfs/dbraw/zinc/97/77/67/361977767.db2.gz DDXMKIKNIUDUTM-UHFFFAOYSA-N 0 0 214.186 3.383 10 30 BGEERN C=CCCC(=O)c1cc(C)c(OC)c(C)c1 ZINC000382706687 361978002 /nfs/dbraw/zinc/97/80/02/361978002.db2.gz UERYMHHIJTVPEA-UHFFFAOYSA-N 0 0 218.296 3.461 10 30 BGEERN C=CC(=O)c1ccc(OC)c(C(F)(F)F)c1 ZINC000382709876 351027311 /nfs/dbraw/zinc/02/73/11/351027311.db2.gz GQPZJEOVQVNWRR-UHFFFAOYSA-N 0 0 230.185 3.083 10 30 BGEERN C=CCCC(=O)c1cc(F)c(F)cc1OC ZINC000382711628 388275690 /nfs/dbraw/zinc/27/56/90/388275690.db2.gz ZDKQGYDMUVXXKH-UHFFFAOYSA-N 0 0 226.222 3.122 10 30 BGEERN C=CC(=O)c1cccc(F)c1C(F)(F)F ZINC000382726078 361976409 /nfs/dbraw/zinc/97/64/09/361976409.db2.gz QHHFEFQEKYSAAM-UHFFFAOYSA-N 0 0 218.149 3.213 10 30 BGEERN C=CC(=O)c1cc(F)cc(C(F)(F)F)c1 ZINC000382727916 361975944 /nfs/dbraw/zinc/97/59/44/361975944.db2.gz RTNQJHLHGRJBPA-UHFFFAOYSA-N 0 0 218.149 3.213 10 30 BGEERN C=CC(=O)c1ccc(OC(F)(F)F)c(F)c1 ZINC000382737984 361976874 /nfs/dbraw/zinc/97/68/74/361976874.db2.gz YCQZKAMDVIUSLT-UHFFFAOYSA-N 0 0 234.148 3.093 10 30 BGEERN Fc1cc(C(F)(F)F)cc(C(F)(F)F)n1 ZINC000382770441 361978883 /nfs/dbraw/zinc/97/88/83/361978883.db2.gz JVQPISBQMDDHLE-UHFFFAOYSA-N 0 0 233.086 3.258 10 30 BGEERN CC(C)(CC[NH2+][C@@H]1CCCC[C@H]1C#N)C1CC1 ZINC000383192796 386490506 /nfs/dbraw/zinc/49/05/06/386490506.db2.gz SEUWGNWCJYDAFN-GXTWGEPZSA-N 0 0 234.387 3.485 10 30 BGEERN CC(C)(CC[NH2+][C@H]1CCCC[C@H]1C#N)C1CC1 ZINC000383192797 386490134 /nfs/dbraw/zinc/49/01/34/386490134.db2.gz SEUWGNWCJYDAFN-JSGCOSHPSA-N 0 0 234.387 3.485 10 30 BGEERN CC(C)(CC[NH2+][C@H]1CCCC[C@@H]1C#N)C1CC1 ZINC000383192800 386488954 /nfs/dbraw/zinc/48/89/54/386488954.db2.gz SEUWGNWCJYDAFN-OCCSQVGLSA-N 0 0 234.387 3.485 10 30 BGEERN CC(C)(CC[NH2+][C@@H]1CCCC[C@@H]1C#N)C1CC1 ZINC000383192801 386490256 /nfs/dbraw/zinc/49/02/56/386490256.db2.gz SEUWGNWCJYDAFN-TZMCWYRMSA-N 0 0 234.387 3.485 10 30 BGEERN N#Cc1cc(F)ccc1N[C@@H]1CCC[C@H]2C[C@H]21 ZINC000383831690 355375339 /nfs/dbraw/zinc/37/53/39/355375339.db2.gz SOKLAAFWKBZXCY-MRCXROJRSA-N 0 0 230.286 3.298 10 30 BGEERN C=CCSCC(=O)c1cc(C)ccc1C ZINC000389406228 539016736 /nfs/dbraw/zinc/01/67/36/539016736.db2.gz LDZMXKMMQVHMET-UHFFFAOYSA-N 0 0 220.337 3.405 10 30 BGEERN N#CC(F)(F)c1ccc(F)c(C(F)(F)F)c1 ZINC000390135333 345252888 /nfs/dbraw/zinc/25/28/88/345252888.db2.gz LQAAWLPPJAZKGL-UHFFFAOYSA-N 0 0 239.118 3.460 10 30 BGEERN Fc1cnc(OC(F)(F)F)cc1C(F)(F)F ZINC000390186197 345273892 /nfs/dbraw/zinc/27/38/92/345273892.db2.gz LTLPWDIUOQYIGM-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1cc(OC(F)(F)F)ncc1C(F)(F)F ZINC000390270611 347300541 /nfs/dbraw/zinc/30/05/41/347300541.db2.gz RMTQYLQYKWWHQG-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1cc(C(F)(F)F)cnc1OC(F)(F)F ZINC000390474782 346060349 /nfs/dbraw/zinc/06/03/49/346060349.db2.gz IQEJPWVOMUPQDQ-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN Fc1nccc(C(F)(F)F)c1OC(F)(F)F ZINC000390560969 371213047 /nfs/dbraw/zinc/21/30/47/371213047.db2.gz KDYHBSYMJPWHMV-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1[NH2+]C[C@H]1CCCCC1(F)F ZINC000390874260 385992047 /nfs/dbraw/zinc/99/20/47/385992047.db2.gz ROFRRONYTFQGDO-TUAOUCFPSA-N 0 0 242.313 3.094 10 30 BGEERN Fc1cc(C(F)(F)F)cc(OC(F)(F)F)n1 ZINC000393741913 343921586 /nfs/dbraw/zinc/92/15/86/343921586.db2.gz HYEZFALJCSZCEZ-UHFFFAOYSA-N 0 0 249.085 3.138 10 30 BGEERN N#C[C@@H]1O[C@@]12CCCC[C@@H]2c1ccccc1 ZINC000393843362 582929319 /nfs/dbraw/zinc/92/93/19/582929319.db2.gz WUKXIZNDAFOVEG-HZSPNIEDSA-N 0 0 213.280 3.005 10 30 BGEERN N#C[C@@H]1O[C@]12CCCC[C@H]2c1ccccc1 ZINC000393843367 582929204 /nfs/dbraw/zinc/92/92/04/582929204.db2.gz WUKXIZNDAFOVEG-IHRRRGAJSA-N 0 0 213.280 3.005 10 30 BGEERN N#C[C@@H]1O[C@@]12CCCC[C@H]2c1ccccc1 ZINC000393843370 582929331 /nfs/dbraw/zinc/92/93/31/582929331.db2.gz WUKXIZNDAFOVEG-MELADBBJSA-N 0 0 213.280 3.005 10 30 BGEERN N#C[C@@H]1O[C@]12CCCC[C@@H]2c1ccccc1 ZINC000393843374 582929270 /nfs/dbraw/zinc/92/92/70/582929270.db2.gz WUKXIZNDAFOVEG-RDBSUJKOSA-N 0 0 213.280 3.005 10 30 BGEERN Cc1cc(Cl)cc(CN[C@@H]2CCC[C@H]2C#N)c1 ZINC000395213172 323221708 /nfs/dbraw/zinc/22/17/08/323221708.db2.gz QOQNXGJQSAAPOK-GXTWGEPZSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1cc(Cl)cc(CN[C@H]2CCC[C@H]2C#N)c1 ZINC000395213180 323221649 /nfs/dbraw/zinc/22/16/49/323221649.db2.gz QOQNXGJQSAAPOK-JSGCOSHPSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1cc(Cl)cc(CN[C@H]2CCC[C@@H]2C#N)c1 ZINC000395213182 323221599 /nfs/dbraw/zinc/22/15/99/323221599.db2.gz QOQNXGJQSAAPOK-OCCSQVGLSA-N 0 0 248.757 3.430 10 30 BGEERN Cc1cc(Cl)cc(CN[C@@H]2CCC[C@@H]2C#N)c1 ZINC000395213184 323221636 /nfs/dbraw/zinc/22/16/36/323221636.db2.gz QOQNXGJQSAAPOK-TZMCWYRMSA-N 0 0 248.757 3.430 10 30 BGEERN N#CCc1ccc(N)c(Cl)c1C(F)(F)F ZINC000396035414 344583263 /nfs/dbraw/zinc/58/32/63/344583263.db2.gz AGLJJEDUKAMCEZ-UHFFFAOYSA-N 0 0 234.608 3.007 10 30 BGEERN N#CCc1cc(N)c(Cl)c(C(F)(F)F)c1 ZINC000396035590 356431426 /nfs/dbraw/zinc/43/14/26/356431426.db2.gz ATCASCHQMRFRRM-UHFFFAOYSA-N 0 0 234.608 3.007 10 30 BGEERN N#CCc1c(Cl)ccc(N)c1C(F)(F)F ZINC000396036840 344583543 /nfs/dbraw/zinc/58/35/43/344583543.db2.gz CQFSHCWFXYBTBS-UHFFFAOYSA-N 0 0 234.608 3.007 10 30 BGEERN N#CCc1cc(Cl)c(C(F)(F)F)cc1N ZINC000396036944 344583862 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C[C@H]1CC[C@@H](Oc2ccc(C#N)cc2)C1 ZINC000418802251 192069106 /nfs/dbraw/zinc/06/91/06/192069106.db2.gz VRRSNEZTGIYQFS-GXFFZTMASA-N 0 0 201.269 3.126 10 30 BGEERN C[C@@H]1CC[C@H](Oc2ccc(C#N)cc2)C1 ZINC000418802253 192068739 /nfs/dbraw/zinc/06/87/39/192068739.db2.gz VRRSNEZTGIYQFS-MFKMUULPSA-N 0 0 201.269 3.126 10 30 BGEERN C[C@@H]1CC[C@@H](Oc2ccc(C#N)cc2)C1 ZINC000418802254 192068643 /nfs/dbraw/zinc/06/86/43/192068643.db2.gz VRRSNEZTGIYQFS-ZWNOBZJWSA-N 0 0 201.269 3.126 10 30 BGEERN C[C@H]1CC[C@H](Oc2cccc(C#N)c2)C1 ZINC000418813195 192072599 /nfs/dbraw/zinc/07/25/99/192072599.db2.gz YDOTYZMVUKXLBO-GWCFXTLKSA-N 0 0 201.269 3.126 10 30 BGEERN C[C@H]1CC[C@@H](Oc2cccc(C#N)c2)C1 ZINC000418813196 192072579 /nfs/dbraw/zinc/07/25/79/192072579.db2.gz YDOTYZMVUKXLBO-GXFFZTMASA-N 0 0 201.269 3.126 10 30 BGEERN C[C@@H]1CC[C@H](Oc2cccc(C#N)c2)C1 ZINC000418813197 192073189 /nfs/dbraw/zinc/07/31/89/192073189.db2.gz YDOTYZMVUKXLBO-MFKMUULPSA-N 0 0 201.269 3.126 10 30 BGEERN C[C@@H]1CC[C@@H](Oc2cccc(C#N)c2)C1 ZINC000418813198 192072773 /nfs/dbraw/zinc/07/27/73/192072773.db2.gz YDOTYZMVUKXLBO-ZWNOBZJWSA-N 0 0 201.269 3.126 10 30 BGEERN C[C@H]1CC[C@@H](Oc2ccc(C#N)cc2F)C1 ZINC000418902385 192089224 /nfs/dbraw/zinc/08/92/24/192089224.db2.gz AFBOFORTQYKJMW-GXSJLCMTSA-N 0 0 219.259 3.265 10 30 BGEERN C[C@@H]1CC[C@H](Oc2ccc(C#N)cc2F)C1 ZINC000418902402 192089192 /nfs/dbraw/zinc/08/91/92/192089192.db2.gz AFBOFORTQYKJMW-KOLCDFICSA-N 0 0 219.259 3.265 10 30 BGEERN C[C@@H]1CC[C@@H](Oc2ccc(C#N)cc2F)C1 ZINC000418902404 192089433 /nfs/dbraw/zinc/08/94/33/192089433.db2.gz AFBOFORTQYKJMW-MWLCHTKSSA-N 0 0 219.259 3.265 10 30 BGEERN C[C@H]1CC[C@H](Oc2ccc(C#N)cc2F)C1 ZINC000418902406 192089133 /nfs/dbraw/zinc/08/91/33/192089133.db2.gz AFBOFORTQYKJMW-ONGXEEELSA-N 0 0 219.259 3.265 10 30 BGEERN FC(F)(F)C#Cc1cccc(Br)c1 ZINC000498035836 411188002 /nfs/dbraw/zinc/18/80/02/411188002.db2.gz KRVBEDRXHHEUCC-UHFFFAOYSA-N 0 0 249.029 3.363 10 30 BGEERN C[C@H](CC[C@@H]1OC1(C)C)[C@H]1C=CC(=O)CC1 ZINC000504225727 226340190 /nfs/dbraw/zinc/34/01/90/226340190.db2.gz DCRPDDWUONXOEZ-MDZLAQPJSA-N 0 0 222.328 3.115 10 30 BGEERN C[C@H](CC[C@H]1OC1(C)C)[C@@H]1C=CC(=O)CC1 ZINC000504225728 226340097 /nfs/dbraw/zinc/34/00/97/226340097.db2.gz DCRPDDWUONXOEZ-NQBHXWOUSA-N 0 0 222.328 3.115 10 30 BGEERN C[C@H](CC[C@H]1OC1(C)C)[C@H]1C=CC(=O)CC1 ZINC000504225729 226340331 /nfs/dbraw/zinc/34/03/31/226340331.db2.gz DCRPDDWUONXOEZ-NTZNESFSSA-N 0 0 222.328 3.115 10 30 BGEERN C[C@H](CC[C@@H]1OC1(C)C)[C@@H]1C=CC(=O)CC1 ZINC000504225730 226340324 /nfs/dbraw/zinc/34/03/24/226340324.db2.gz DCRPDDWUONXOEZ-WZRBSPASSA-N 0 0 222.328 3.115 10 30 BGEERN C[C@H](C[C@H]1C[C@H](C)CC(=O)N1O)CC(C)(C)C ZINC000504293504 226341896 /nfs/dbraw/zinc/34/18/96/226341896.db2.gz AKQSNMRPHZQMKE-QJPTWQEYSA-N 0 0 241.375 3.465 10 30 BGEERN C[C@@H](C[C@H]1C[C@H](C)CC(=O)N1O)CC(C)(C)C ZINC000504293505 534212745 /nfs/dbraw/zinc/21/27/45/534212745.db2.gz AKQSNMRPHZQMKE-SDDRHHMPSA-N 0 0 241.375 3.465 10 30 BGEERN C[C@@H](C[C@@H]1C[C@H](C)CC(=O)N1O)CC(C)(C)C ZINC000504293506 226341815 /nfs/dbraw/zinc/34/18/15/226341815.db2.gz AKQSNMRPHZQMKE-SRVKXCTJSA-N 0 0 241.375 3.465 10 30 BGEERN C[C@H](C[C@@H]1C[C@H](C)CC(=O)N1O)CC(C)(C)C ZINC000504293508 226341804 /nfs/dbraw/zinc/34/18/04/226341804.db2.gz AKQSNMRPHZQMKE-TUAOUCFPSA-N 0 0 241.375 3.465 10 30 BGEERN C=C(C)C(=O)OCCCCC1=CCC=C1 ZINC000504293633 526429264 /nfs/dbraw/zinc/42/92/64/526429264.db2.gz WXOSWPZQZGRHIH-UHFFFAOYSA-N 0 0 206.285 3.162 10 30 BGEERN N#Cc1c(Cl)nc2ccc(O)cc2c1Cl ZINC000521399178 388671293 /nfs/dbraw/zinc/67/12/93/388671293.db2.gz JKVQFPLDUZDXND-UHFFFAOYSA-N 0 0 239.061 3.119 10 30 BGEERN CCOc1cccc(C#C[Si](C)(C)C)c1 ZINC000521399595 388704454 /nfs/dbraw/zinc/70/44/54/388704454.db2.gz JPZUBIASSQIXGN-UHFFFAOYSA-N 0 0 218.372 3.314 10 30 BGEERN O=C[C@@H]1C[C@@H]1[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC000521400426 386448312 /nfs/dbraw/zinc/44/83/12/386448312.db2.gz MEOCDBWANDDCRX-AATLWQCWSA-N 0 0 220.234 3.190 10 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BGEERN CCOC(=O)c1ccccc1C(=O)C=C(C)C ZINC000575361827 386766443 /nfs/dbraw/zinc/76/64/43/386766443.db2.gz NABZKORYYNSIQC-UHFFFAOYSA-N 0 0 232.279 3.012 10 30 BGEERN N#Cc1c(F)cccc1C(=O)Cc1cccs1 ZINC000575361920 386766953 /nfs/dbraw/zinc/76/69/53/386766953.db2.gz RZKOFKPEGZJTAK-UHFFFAOYSA-N 0 0 245.278 3.184 10 30 BGEERN C=CCCC(=O)c1ccccc1C(=O)OCC ZINC000575361926 386766063 /nfs/dbraw/zinc/76/60/63/386766063.db2.gz SMVIMZADMAGYDB-UHFFFAOYSA-N 0 0 232.279 3.012 10 30 BGEERN N#Cc1ccc(C(=O)Cc2ccccc2)cc1F ZINC000575361986 386768213 /nfs/dbraw/zinc/76/82/13/386768213.db2.gz YTEHLLPBCHVMFR-UHFFFAOYSA-N 0 0 239.249 3.123 10 30 BGEERN N#Cc1ccc(C(=O)Cc2cccs2)cc1F ZINC000575361988 386768967 /nfs/dbraw/zinc/76/89/67/386768967.db2.gz ZFXDBELHLAMTHT-UHFFFAOYSA-N 0 0 245.278 3.184 10 30 BGEERN N#Cc1ccc(C(=O)C2CCCCC2)cc1F ZINC000575361996 386769549 /nfs/dbraw/zinc/76/95/49/386769549.db2.gz ZWHARSNKGJEJOM-UHFFFAOYSA-N 0 0 231.270 3.460 10 30 BGEERN N#Cc1c(F)cccc1C(=O)C1CCCCC1 ZINC000575362073 386769888 /nfs/dbraw/zinc/76/98/88/386769888.db2.gz ZGMFSMXNFMAXAY-UHFFFAOYSA-N 0 0 231.270 3.460 10 30 BGEERN CCOC(=O)c1cccc(C(=O)C=C(C)C)c1 ZINC000575362092 386769109 /nfs/dbraw/zinc/76/91/09/386769109.db2.gz BAXMUIAETVXFLM-UHFFFAOYSA-N 0 0 232.279 3.012 10 30 BGEERN C=CCCC(=O)c1cccc(C(=O)OCC)c1 ZINC000575362170 386769912 /nfs/dbraw/zinc/76/99/12/386769912.db2.gz KTEPNFIMMNMWIV-UHFFFAOYSA-N 0 0 232.279 3.012 10 30 BGEERN C#Cc1ccc(N2CCCCC2)cc1Cl ZINC000575410927 387011819 /nfs/dbraw/zinc/01/18/19/387011819.db2.gz BKBMGFXYDXHEFR-UHFFFAOYSA-N 0 0 219.715 3.312 10 30 BGEERN C#Cc1ccc(OCC(F)(F)F)c(Cl)c1 ZINC000575411070 387011727 /nfs/dbraw/zinc/01/17/27/387011727.db2.gz XQBJEIWLXAGCPV-UHFFFAOYSA-N 0 0 234.604 3.262 10 30 BGEERN C=CCO[C@H]1CC[C@H](C(=O)OC(C)(C)C)CC1 ZINC000575419685 387028410 /nfs/dbraw/zinc/02/84/10/387028410.db2.gz QHMROULJIOWXNN-HAQNSBGRSA-N 0 0 240.343 3.090 10 30 BGEERN COc1c(C#N)cc(Cl)c(C)c1Cl ZINC000575423105 387037370 /nfs/dbraw/zinc/03/73/70/387037370.db2.gz QWFOHLXJYWCYHU-UHFFFAOYSA-N 0 0 216.067 3.182 10 30 BGEERN N#Cc1c(Cl)nc(C2CC2)cc1C1CC1 ZINC000575433991 398327987 /nfs/dbraw/zinc/32/79/87/398327987.db2.gz BZQKQXCHGJGBSC-UHFFFAOYSA-N 0 0 218.687 3.361 10 30 BGEERN N#Cc1c(F)nccc1-c1ccc(Cl)cc1 ZINC000575434352 387058171 /nfs/dbraw/zinc/05/81/71/387058171.db2.gz PZRAHZZDLFTETF-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1c(Cl)nsc1-c1ccc(F)cc1 ZINC000575434386 387057610 /nfs/dbraw/zinc/05/76/10/387057610.db2.gz SUXFUKVVQDWFFZ-UHFFFAOYSA-N 0 0 238.674 3.474 10 30 BGEERN N#Cc1c(F)nccc1-c1cccc(Cl)c1 ZINC000575434389 387058323 /nfs/dbraw/zinc/05/83/23/387058323.db2.gz SYMMTVLGRJMGPM-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN N#Cc1c(Cl)nsc1-c1ccccc1F ZINC000575434407 387044933 /nfs/dbraw/zinc/04/49/33/387044933.db2.gz VTCBPOSVXIDVIU-UHFFFAOYSA-N 0 0 238.674 3.474 10 30 BGEERN C#Cc1sc2nc(C(C)(C)C)ccc2c1N ZINC000575434449 387058542 /nfs/dbraw/zinc/05/85/42/387058542.db2.gz YUXNAAUEPQYYCL-UHFFFAOYSA-N 0 0 230.336 3.157 10 30 BGEERN N#Cc1c(F)nccc1-c1ccccc1Cl ZINC000575434456 387058382 /nfs/dbraw/zinc/05/83/82/387058382.db2.gz ZENHEPCWCHGCGP-UHFFFAOYSA-N 0 0 232.645 3.413 10 30 BGEERN C#Cc1sc2nccc(C(C)(C)C)c2c1N ZINC000575434458 387058643 /nfs/dbraw/zinc/05/86/43/387058643.db2.gz ZHJQRAZIWJUMOW-UHFFFAOYSA-N 0 0 230.336 3.157 10 30 BGEERN N#Cc1cn(CC(F)(F)F)c2ccccc12 ZINC000575436694 387116333 /nfs/dbraw/zinc/11/63/33/387116333.db2.gz PXJYJIUNLDAZGO-UHFFFAOYSA-N 0 0 224.185 3.075 10 30 BGEERN CC(C)(C)OC(=O)c1cccc(C(C)(C)C#N)c1 ZINC000575436919 387105306 /nfs/dbraw/zinc/10/53/06/387105306.db2.gz VYRFLYXVUHOKIL-UHFFFAOYSA-N 0 0 245.322 3.443 10 30 BGEERN C=C(C)C[C@H]([NH3+])c1ccccc1OC(C)C ZINC000575438578 387131832 /nfs/dbraw/zinc/13/18/32/387131832.db2.gz MDEIYWILXCTQPU-ZDUSSCGKSA-N 0 0 219.328 3.440 10 30 BGEERN C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@H](C)[C@@H]12 ZINC000575440280 387127443 /nfs/dbraw/zinc/12/74/43/387127443.db2.gz GFZDSNIBOLHOJA-HBEIAFGSSA-N 0 0 232.323 3.241 10 30 BGEERN C=C1C(=O)O[C@H]2[C@H]1CCC(C)=C1CC[C@@H](C)[C@@H]12 ZINC000575440281 387127959 /nfs/dbraw/zinc/12/79/59/387127959.db2.gz GFZDSNIBOLHOJA-HYNSBDGHSA-N 0 0 232.323 3.241 10 30 BGEERN Cc1cc2[nH]cc(Br)c2c(C#N)c1 ZINC000575441003 387137653 /nfs/dbraw/zinc/13/76/53/387137653.db2.gz IKNXRQLEPWWSCW-UHFFFAOYSA-N 0 0 235.084 3.111 10 30 BGEERN C=C(C)c1cnc(-c2ncccc2F)nc1Cl ZINC000575444819 387658254 /nfs/dbraw/zinc/65/82/54/387658254.db2.gz SZYXGGNBSOVSHH-UHFFFAOYSA-N 0 0 249.676 3.364 10 30 BGEERN C/C(Cc1ccccc1C(F)(F)F)=N\O ZINC000575448187 387753627 /nfs/dbraw/zinc/75/36/27/387753627.db2.gz UDTHRPMIGXCGQH-VGOFMYFVSA-N 0 0 217.190 3.098 10 30 BGEERN CC/C(=N\O)c1ccccc1Br ZINC000575448309 386688739 /nfs/dbraw/zinc/68/87/39/386688739.db2.gz JCKDPFGGCINPKA-PKNBQFBNSA-N 0 0 228.089 3.037 10 30 BGEERN CC/C(=N\O)c1cccc(C(F)(F)F)c1 ZINC000575448319 386706892 /nfs/dbraw/zinc/70/68/92/386706892.db2.gz QRABFGHDTMOVCV-NTEUORMPSA-N 0 0 217.190 3.294 10 30 BGEERN ON=C(c1ccccc1)c1ccc(F)cc1 ZINC000575448329 386716443 /nfs/dbraw/zinc/71/64/43/386716443.db2.gz VQCPGTQZPMEMKN-UHFFFAOYSA-N 0 0 215.227 3.052 10 30 BGEERN C[C@H](C=O)c1ccccc1C(=O)c1ccccc1 ZINC000575448647 388723439 /nfs/dbraw/zinc/72/34/39/388723439.db2.gz HCKRYHKGADVPFU-GFCCVEGCSA-N 0 0 238.286 3.220 10 30 BGEERN C[C@@H](C=O)c1ccccc1C(=O)c1ccccc1 ZINC000575448648 386719741 /nfs/dbraw/zinc/71/97/41/386719741.db2.gz HCKRYHKGADVPFU-LBPRGKRZSA-N 0 0 238.286 3.220 10 30 BGEERN C[C@H]1O[C@@]1(C)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000575448933 386755950 /nfs/dbraw/zinc/75/59/50/386755950.db2.gz WEVBMUSZSXUPMM-MVFNXAMHSA-N 0 0 236.698 3.100 10 30 BGEERN O=C(/C=C/Cl)c1ccc(Cl)s1 ZINC000575449845 388732106 /nfs/dbraw/zinc/73/21/06/388732106.db2.gz RIICPLSATFLLBP-ONEGZZNKSA-N 0 0 207.081 3.337 10 30 BGEERN C/C=C/C(=O)c1c(F)cccc1Br ZINC000575451538 388744728 /nfs/dbraw/zinc/74/47/28/388744728.db2.gz QKYJHQQZEBTLFA-DUXPYHPUSA-N 0 0 243.075 3.347 10 30 BGEERN C=C(Cl)Cc1cc(F)cc(Cl)c1O ZINC000575456169 388785877 /nfs/dbraw/zinc/78/58/77/388785877.db2.gz HOXGZQVYGDHZFO-UHFFFAOYSA-N 0 0 221.058 3.480 10 30 BGEERN C=C(Cl)Cc1cc(Br)ccc1O ZINC000575456495 387027842 /nfs/dbraw/zinc/02/78/42/387027842.db2.gz UBSRFGTYJVOHSJ-UHFFFAOYSA-N 0 0 247.519 3.450 10 30 BGEERN O=C(/C=C/Cl)c1cc(Cl)ccc1F ZINC000575461482 388810769 /nfs/dbraw/zinc/81/07/69/388810769.db2.gz PLHDJFVVBHLIPR-ONEGZZNKSA-N 0 0 219.042 3.414 10 30 BGEERN C=C=CC(=O)c1cc2cscc2s1 ZINC000575461977 397943297 /nfs/dbraw/zinc/94/32/97/397943297.db2.gz PSARAXXSLKNRNH-UHFFFAOYSA-N 0 0 206.291 3.169 10 30 BGEERN C=C(C)Cc1cc(F)cc(Cl)c1O ZINC000575462843 387042539 /nfs/dbraw/zinc/04/25/39/387042539.db2.gz WSRQOKSAEIBGDB-UHFFFAOYSA-N 0 0 200.640 3.303 10 30 BGEERN Cc1oc(Br)cc1C(=O)/C=C/Cl ZINC000575463870 388831197 /nfs/dbraw/zinc/83/11/97/388831197.db2.gz HCPSKDXWQKLQIK-NSCUHMNNSA-N 0 0 249.491 3.286 10 30 BGEERN O=C(/C=C/Cl)c1cc2c(s1)CCC2 ZINC000575465652 388835743 /nfs/dbraw/zinc/83/57/43/388835743.db2.gz HPCSIULXMJMTEK-SNAWJCMRSA-N 0 0 212.701 3.172 10 30 BGEERN O=C(/C=C/Cl)c1ccc(Cl)c(F)c1 ZINC000575466156 387064925 /nfs/dbraw/zinc/06/49/25/387064925.db2.gz AVQJHLXAMAWPBR-ONEGZZNKSA-N 0 0 219.042 3.414 10 30 BGEERN O=C(/C=C/Cl)c1c(F)cccc1Cl ZINC000575467352 397992316 /nfs/dbraw/zinc/99/23/16/397992316.db2.gz IGAGWKRLUKWRGC-SNAWJCMRSA-N 0 0 219.042 3.414 10 30 BGEERN CCCNc1ccc(Br)c(C#N)c1 ZINC000575478248 388860617 /nfs/dbraw/zinc/86/06/17/388860617.db2.gz QMMKNXZDYTXKAQ-UHFFFAOYSA-N 0 0 239.116 3.143 10 30 BGEERN C#CCNc1cc(Cl)c(C)c(Cl)c1 ZINC000575478558 387160883 /nfs/dbraw/zinc/16/08/83/387160883.db2.gz BKAPLWZLLBMPQI-UHFFFAOYSA-N 0 0 214.095 3.347 10 30 BGEERN CC(C)=CC(=O)c1ncsc1Br ZINC000575478829 388862009 /nfs/dbraw/zinc/86/20/09/388862009.db2.gz GZHJBCNSPNAXNY-UHFFFAOYSA-N 0 0 246.129 3.055 10 30 BGEERN CC#CCNc1c(C)cccc1Br ZINC000575478865 387165187 /nfs/dbraw/zinc/16/51/87/387165187.db2.gz CYDSOZNYWXZOHV-UHFFFAOYSA-N 0 0 238.128 3.193 10 30 BGEERN Cc1c(Cl)cc(NCC#N)cc1Cl ZINC000575479498 388861515 /nfs/dbraw/zinc/86/15/15/388861515.db2.gz GQDNYBRJUBBXBK-UHFFFAOYSA-N 0 0 215.083 3.237 10 30 BGEERN C#C[C@@H](C)Nc1c(C)cccc1Br ZINC000575480025 387166760 /nfs/dbraw/zinc/16/67/60/387166760.db2.gz JXMJUZZHLXFLJE-SECBINFHSA-N 0 0 238.128 3.191 10 30 BGEERN C#C[C@H](C)Nc1c(C)cccc1Br ZINC000575480156 387169669 /nfs/dbraw/zinc/16/96/69/387169669.db2.gz JXMJUZZHLXFLJE-VIFPVBQESA-N 0 0 238.128 3.191 10 30 BGEERN Cc1cccc(Br)c1NCCC#N ZINC000575480195 387169236 /nfs/dbraw/zinc/16/92/36/387169236.db2.gz KOHUIUPAYBZOMA-UHFFFAOYSA-N 0 0 239.116 3.083 10 30 BGEERN N#CCNc1cccc(Br)c1Cl ZINC000575480941 388863274 /nfs/dbraw/zinc/86/32/74/388863274.db2.gz OWSLNLLSRZUFHB-UHFFFAOYSA-N 0 0 245.507 3.038 10 30 BGEERN C=CCNc1c(C)cccc1Br ZINC000575482613 387182087 /nfs/dbraw/zinc/18/20/87/387182087.db2.gz YGPGJUCPKJRUKF-UHFFFAOYSA-N 0 0 226.117 3.355 10 30 BGEERN Cc1cccc(Br)c1N[C@H](C)C#N ZINC000575482892 387184706 /nfs/dbraw/zinc/18/47/06/387184706.db2.gz YWUNFABSBZXVDR-MRVPVSSYSA-N 0 0 239.116 3.082 10 30 BGEERN Cc1cccc(Br)c1N[C@@H](C)C#N ZINC000575482893 388864685 /nfs/dbraw/zinc/86/46/85/388864685.db2.gz YWUNFABSBZXVDR-QMMMGPOBSA-N 0 0 239.116 3.082 10 30 BGEERN C=CC(=O)c1ccc(F)c(Br)c1F ZINC000575485384 387255002 /nfs/dbraw/zinc/25/50/02/387255002.db2.gz NXDNFNWFVUEVMI-UHFFFAOYSA-N 0 0 247.038 3.096 10 30 BGEERN C=CCNc1ccc(F)c(Br)c1F ZINC000575486786 388876303 /nfs/dbraw/zinc/87/63/03/388876303.db2.gz YFIOPJQZEUPYCX-UHFFFAOYSA-N 0 0 248.070 3.325 10 30 BGEERN C=C(Br)CNc1cncc(Cl)c1 ZINC000575487779 388875785 /nfs/dbraw/zinc/87/57/85/388875785.db2.gz HLEGQVUDDZHGRS-UHFFFAOYSA-N 0 0 247.523 3.056 10 30 BGEERN C=C(Cl)CNc1cncc(Cl)c1C ZINC000575489121 387258836 /nfs/dbraw/zinc/25/88/36/387258836.db2.gz ZCNSHJNZNFYMSC-UHFFFAOYSA-N 0 0 217.099 3.208 10 30 BGEERN C=C(C)CNc1c(N)cccc1Br ZINC000575489325 388888577 /nfs/dbraw/zinc/88/85/77/388888577.db2.gz BRUCSRJKWXXAFZ-UHFFFAOYSA-N 0 0 241.132 3.019 10 30 BGEERN C=C[C@@H](C)Nc1c(N)cccc1Br ZINC000575489488 397963510 /nfs/dbraw/zinc/96/35/10/397963510.db2.gz FODLPJUUHLDWBZ-SSDOTTSWSA-N 0 0 241.132 3.018 10 30 BGEERN C=C[C@H](C)Nc1c(N)cccc1Br ZINC000575489491 397963499 /nfs/dbraw/zinc/96/34/99/397963499.db2.gz FODLPJUUHLDWBZ-ZETCQYMHSA-N 0 0 241.132 3.018 10 30 BGEERN C=CCNc1ccc(Br)c(F)c1C ZINC000575494337 387278295 /nfs/dbraw/zinc/27/82/95/387278295.db2.gz XZRFQUZETNAFDT-UHFFFAOYSA-N 0 0 244.107 3.495 10 30 BGEERN N#CC1(CNc2ccsc2Cl)CC1 ZINC000575496417 387332967 /nfs/dbraw/zinc/33/29/67/387332967.db2.gz NHYQPTBMUYONPI-UHFFFAOYSA-N 0 0 212.705 3.117 10 30 BGEERN CC=C=CC(=O)c1ccsc1Br ZINC000575499746 387345133 /nfs/dbraw/zinc/34/51/33/387345133.db2.gz DYJFVLNEONXBRZ-UHFFFAOYSA-N 0 0 243.125 3.107 10 30 BGEERN C=C(C)C(=O)c1ccsc1Br ZINC000575500823 388990500 /nfs/dbraw/zinc/99/05/00/388990500.db2.gz OWSMSQHFENOBTA-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN C=CCC(=O)c1ccsc1Br ZINC000575501279 397968072 /nfs/dbraw/zinc/96/80/72/397968072.db2.gz WBYKKTAVMKSHLU-UHFFFAOYSA-N 0 0 231.114 3.269 10 30 BGEERN O=C(/C=C/Cl)c1ccc(F)cc1Cl ZINC000575501548 387345695 /nfs/dbraw/zinc/34/56/95/387345695.db2.gz NGRUPVRXFLWIGB-ONEGZZNKSA-N 0 0 219.042 3.414 10 30 BGEERN Cc1cc(C(=O)/C=C/Cl)sc1C ZINC000575502055 387353648 /nfs/dbraw/zinc/35/36/48/387353648.db2.gz SZPPZRLKEBWHRR-ONEGZZNKSA-N 0 0 200.690 3.300 10 30 BGEERN O=C(/C=C/Cl)c1cccc(Br)c1 ZINC000575502861 387358132 /nfs/dbraw/zinc/35/81/32/387358132.db2.gz ZUQUEYDFDZLXSZ-SNAWJCMRSA-N 0 0 245.503 3.384 10 30 BGEERN C[C@H](C=O)c1cc(Cl)cc(Cl)c1F ZINC000575507495 387375253 /nfs/dbraw/zinc/37/52/53/387375253.db2.gz WXABSEVZDZGOBM-RXMQYKEDSA-N 0 0 221.058 3.435 10 30 BGEERN C[C@@H](C=O)c1cc(Cl)cc(Cl)c1F ZINC000575507506 387375800 /nfs/dbraw/zinc/37/58/00/387375800.db2.gz WXABSEVZDZGOBM-YFKPBYRVSA-N 0 0 221.058 3.435 10 30 BGEERN C=CC(=O)c1ccc(Br)c(F)c1C ZINC000575509593 397969398 /nfs/dbraw/zinc/96/93/98/397969398.db2.gz XIJRIRDWCHKBNT-UHFFFAOYSA-N 0 0 243.075 3.265 10 30 BGEERN N#CC1(NCc2ccccc2)CCC2(CC2)CC1 ZINC000575512952 387384725 /nfs/dbraw/zinc/38/47/25/387384725.db2.gz VWXBXNGGHDXFIN-UHFFFAOYSA-N 0 0 240.350 3.393 10 30 BGEERN O=C(/C=C/Cl)c1ccc(Cl)cc1F ZINC000575514334 387386884 /nfs/dbraw/zinc/38/68/84/387386884.db2.gz ZXOARDMSKDHUIE-ONEGZZNKSA-N 0 0 219.042 3.414 10 30 BGEERN O=C(/C=C/Cl)c1cccc(F)c1Cl ZINC000575516966 387427330 /nfs/dbraw/zinc/42/73/30/387427330.db2.gz GRNXAFJTJJQULD-SNAWJCMRSA-N 0 0 219.042 3.414 10 30 BGEERN O=C(/C=C/Cl)c1cc(F)ccc1Cl ZINC000575517061 387427603 /nfs/dbraw/zinc/42/76/03/387427603.db2.gz ILMQZKGJXGFEOZ-ONEGZZNKSA-N 0 0 219.042 3.414 10 30 BGEERN O=C(/C=C/Cl)c1ccc(F)c(Cl)c1 ZINC000575517266 387429991 /nfs/dbraw/zinc/42/99/91/387429991.db2.gz KIOVPUDXXSSESS-ONEGZZNKSA-N 0 0 219.042 3.414 10 30 BGEERN O=C(/C=C/Cl)c1sccc1Cl ZINC000575517589 387419318 /nfs/dbraw/zinc/41/93/18/387419318.db2.gz QCFQSLSUIUMYGD-HNQUOIGGSA-N 0 0 207.081 3.337 10 30 BGEERN O=C(/C=C/Cl)C1CCC(F)(F)CC1 ZINC000575517763 388355026 /nfs/dbraw/zinc/35/50/26/388355026.db2.gz SZLFIEUYTZFUMF-ZZXKWVIFSA-N 0 0 208.635 3.134 10 30 BGEERN O=C(/C=C/Cl)c1cccc(Cl)c1F ZINC000575517824 398179354 /nfs/dbraw/zinc/17/93/54/398179354.db2.gz VODALBNLXXLGKW-SNAWJCMRSA-N 0 0 219.042 3.414 10 30 BGEERN O=C(/C=C/Cl)c1csc(Cl)c1 ZINC000575518149 387436860 /nfs/dbraw/zinc/43/68/60/387436860.db2.gz LZQQYQIZXBAOJW-OWOJBTEDSA-N 0 0 207.081 3.337 10 30 BGEERN C=CC(=O)c1ccc(Br)c(F)c1F ZINC000575520388 387447672 /nfs/dbraw/zinc/44/76/72/387447672.db2.gz MQFGOPYOBMEMLB-UHFFFAOYSA-N 0 0 247.038 3.096 10 30 BGEERN O=C(C=CCl)[C@@H]1CCCCC1(F)F ZINC000575520708 387446952 /nfs/dbraw/zinc/44/69/52/387446952.db2.gz FNMWXTUQWUGSMF-KNIZRNDPSA-N 0 0 208.635 3.134 10 30 BGEERN O=C(C=CCl)[C@H]1CCCCC1(F)F ZINC000575520709 387446365 /nfs/dbraw/zinc/44/63/65/387446365.db2.gz FNMWXTUQWUGSMF-PTYLAXBQSA-N 0 0 208.635 3.134 10 30 BGEERN O=C(C=CCl)[C@H]1CCCC(F)(F)C1 ZINC000575520816 387449261 /nfs/dbraw/zinc/44/92/61/387449261.db2.gz ICINGFLOABGJGV-MZTFZBDOSA-N 0 0 208.635 3.134 10 30 BGEERN O=C(C=CCl)[C@@H]1CCCC(F)(F)C1 ZINC000575520817 388356990 /nfs/dbraw/zinc/35/69/90/388356990.db2.gz ICINGFLOABGJGV-OHCKJTPYSA-N 0 0 208.635 3.134 10 30 BGEERN Cc1scc(C(=O)/C=C/Cl)c1C ZINC000575520830 388356840 /nfs/dbraw/zinc/35/68/40/388356840.db2.gz IICMLBOEELJWCL-ONEGZZNKSA-N 0 0 200.690 3.300 10 30 BGEERN CC#CCNc1cccc(Br)c1F ZINC000575522716 387444130 /nfs/dbraw/zinc/44/41/30/387444130.db2.gz CSTMVSJUPSFQNJ-UHFFFAOYSA-N 0 0 242.091 3.023 10 30 BGEERN C=CCNc1cccc(Br)c1F ZINC000575523284 388358842 /nfs/dbraw/zinc/35/88/42/388358842.db2.gz IRFHWEPUYQUCGF-UHFFFAOYSA-N 0 0 230.080 3.186 10 30 BGEERN N#C[C@@]1(NCc2ccccc2)CCC12CCCC2 ZINC000575523424 388359026 /nfs/dbraw/zinc/35/90/26/388359026.db2.gz SKKRRPLDOTZFKZ-INIZCTEOSA-N 0 0 240.350 3.393 10 30 BGEERN N#C[C@]1(NCc2ccccc2)CCC12CCCC2 ZINC000575523425 388358636 /nfs/dbraw/zinc/35/86/36/388358636.db2.gz SKKRRPLDOTZFKZ-MRXNPFEDSA-N 0 0 240.350 3.393 10 30 BGEERN C#CCCNc1cccc(Br)c1F ZINC000575524020 388358670 /nfs/dbraw/zinc/35/86/70/388358670.db2.gz POYMCRXJXHWDEH-UHFFFAOYSA-N 0 0 242.091 3.023 10 30 BGEERN C#C[C@@H](C)Nc1cccc(Br)c1F ZINC000575524857 387529316 /nfs/dbraw/zinc/52/93/16/387529316.db2.gz VWQSUEVSGRUAEJ-SSDOTTSWSA-N 0 0 242.091 3.022 10 30 BGEERN C#C[C@H](C)Nc1cccc(Br)c1F ZINC000575524860 387528732 /nfs/dbraw/zinc/52/87/32/387528732.db2.gz VWQSUEVSGRUAEJ-ZETCQYMHSA-N 0 0 242.091 3.022 10 30 BGEERN O=C1C=C(Cc2ccsc2Cl)CC1 ZINC000575526661 387535132 /nfs/dbraw/zinc/53/51/32/387535132.db2.gz VVZZPGGOWPBCAF-UHFFFAOYSA-N 0 0 212.701 3.233 10 30 BGEERN N#C[C@@]1(NCc2ccccc2)CCCC12CC2 ZINC000575536766 387585381 /nfs/dbraw/zinc/58/53/81/387585381.db2.gz ADAXSNSGCJNTPG-HNNXBMFYSA-N 0 0 226.323 3.003 10 30 BGEERN N#C[C@]1(NCc2ccccc2)CCCC12CC2 ZINC000575536768 387585748 /nfs/dbraw/zinc/58/57/48/387585748.db2.gz ADAXSNSGCJNTPG-OAHLLOKOSA-N 0 0 226.323 3.003 10 30 BGEERN C/C=C/C(=O)c1ncc(Cl)cc1Cl ZINC000575550019 387641656 /nfs/dbraw/zinc/64/16/56/387641656.db2.gz NTKRHADECSENGV-NSCUHMNNSA-N 0 0 216.067 3.147 10 30 BGEERN C/C=C/C(=O)c1ccc(F)c(Br)c1 ZINC000575551226 387649600 /nfs/dbraw/zinc/64/96/00/387649600.db2.gz WJCUAMOHJRIWBG-NSCUHMNNSA-N 0 0 243.075 3.347 10 30 BGEERN C/C=C/C(=O)c1ccc(F)cc1Br ZINC000575551386 387650007 /nfs/dbraw/zinc/65/00/07/387650007.db2.gz YJHVUNMGYVVZCX-NSCUHMNNSA-N 0 0 243.075 3.347 10 30 BGEERN C/C=C/C(=O)c1cc(F)cc(Br)c1 ZINC000575551438 387650311 /nfs/dbraw/zinc/65/03/11/387650311.db2.gz YXTZCLPTOZKJLA-NSCUHMNNSA-N 0 0 243.075 3.347 10 30 BGEERN C/C=C/C(=O)c1cc(F)ccc1Br ZINC000575551579 385985006 /nfs/dbraw/zinc/98/50/06/385985006.db2.gz ZJGFSTVYFCDREG-NSCUHMNNSA-N 0 0 243.075 3.347 10 30 BGEERN Fc1c(F)c(CS)ccc1Br ZINC000575553577 387658414 /nfs/dbraw/zinc/65/84/14/387658414.db2.gz ZRDNXNTXHLSBIU-UHFFFAOYSA-N 0 0 239.084 3.157 10 30 BGEERN C=CCc1c(C)ccc(Br)c1O ZINC000575558974 386006255 /nfs/dbraw/zinc/00/62/55/386006255.db2.gz WPXYSUPFSOQKEV-UHFFFAOYSA-N 0 0 227.101 3.192 10 30 BGEERN C#CCCNc1c(C)cccc1Br ZINC000575562295 387702751 /nfs/dbraw/zinc/70/27/51/387702751.db2.gz YJAKQDOKFKNVPF-UHFFFAOYSA-N 0 0 238.128 3.193 10 30 BGEERN C=C(Cl)Cc1cccc(Br)c1O ZINC000575564260 387703913 /nfs/dbraw/zinc/70/39/13/387703913.db2.gz LMLHMSDWYXBDRV-UHFFFAOYSA-N 0 0 247.519 3.450 10 30 BGEERN C=C(Cl)Cc1ccc(C)c(F)c1O ZINC000575568600 386106020 /nfs/dbraw/zinc/10/60/20/386106020.db2.gz AEBKPOJQZRWKIR-UHFFFAOYSA-N 0 0 200.640 3.135 10 30 BGEERN C=C(C)Cc1cc(F)cc(Br)c1O ZINC000575569261 387735945 /nfs/dbraw/zinc/73/59/45/387735945.db2.gz JUXCCBCOWZQTDJ-UHFFFAOYSA-N 0 0 245.091 3.412 10 30 BGEERN C=C(C)Cc1cc(Br)cc(F)c1O ZINC000575569272 387736607 /nfs/dbraw/zinc/73/66/07/387736607.db2.gz KNWSUMVAEBNYAJ-UHFFFAOYSA-N 0 0 245.091 3.412 10 30 BGEERN C=C(Cl)Cc1cc(F)cc(C)c1O ZINC000575570126 387735780 /nfs/dbraw/zinc/73/57/80/387735780.db2.gz QGOUCDBFEUDVER-UHFFFAOYSA-N 0 0 200.640 3.135 10 30 BGEERN C=C(C)Cc1cc(Cl)cc(F)c1O ZINC000575570141 387736488 /nfs/dbraw/zinc/73/64/88/387736488.db2.gz QVWDSHOKEIIFST-UHFFFAOYSA-N 0 0 200.640 3.303 10 30 BGEERN C=C(Cl)Cc1c(C)ccc(F)c1O ZINC000575570763 387741620 /nfs/dbraw/zinc/74/16/20/387741620.db2.gz XWEPMNXJABWNCT-UHFFFAOYSA-N 0 0 200.640 3.135 10 30 BGEERN C=C(Cl)Cc1cc(Cl)cc(F)c1O ZINC000575577623 386198434 /nfs/dbraw/zinc/19/84/34/386198434.db2.gz IWHNIWGFCZWWSR-UHFFFAOYSA-N 0 0 221.058 3.480 10 30 BGEERN C/C=C/C(=O)c1scc(C)c1Cl ZINC000575578526 387043572 /nfs/dbraw/zinc/04/35/72/387043572.db2.gz CBOHOYUXDRWMNI-ONEGZZNKSA-N 0 0 200.690 3.469 10 30 BGEERN C/C=C/C(=O)c1ccsc1Br ZINC000575578965 387046641 /nfs/dbraw/zinc/04/66/41/387046641.db2.gz GSDRYCVJFIILHG-NSCUHMNNSA-N 0 0 231.114 3.269 10 30 BGEERN C/C=C/C(=O)c1cc(Br)oc1C ZINC000575578984 386214872 /nfs/dbraw/zinc/21/48/72/386214872.db2.gz HHEVQXJTAXFUCO-ONEGZZNKSA-N 0 0 229.073 3.109 10 30 BGEERN C/C=C/C(=O)c1csc(Br)c1 ZINC000575579354 387048901 /nfs/dbraw/zinc/04/89/01/387048901.db2.gz LRIGRAJDPHJQGD-NSCUHMNNSA-N 0 0 231.114 3.269 10 30 BGEERN C/C=C/C(=O)c1cccc(F)c1Br ZINC000575579694 387048891 /nfs/dbraw/zinc/04/88/91/387048891.db2.gz LXJMRNACPVKYLR-DUXPYHPUSA-N 0 0 243.075 3.347 10 30 BGEERN CC(=O)/C=C/c1ccsc1Br ZINC000575589235 387185618 /nfs/dbraw/zinc/18/56/18/387185618.db2.gz CPUCKMRPNQWTKE-NSCUHMNNSA-N 0 0 231.114 3.113 10 30 BGEERN CC(C)c1ccc([C@@H]2C[C@H]2/C=N/O)cc1 ZINC000575601760 387369296 /nfs/dbraw/zinc/36/92/96/387369296.db2.gz INSFRVWIELCUSH-CRFVKXMPSA-N 0 0 203.285 3.374 10 30 BGEERN CC(C)c1ccc([C@@H]2C[C@@H]2/C=N/O)cc1 ZINC000575601765 387368128 /nfs/dbraw/zinc/36/81/28/387368128.db2.gz INSFRVWIELCUSH-NCRBREQGSA-N 0 0 203.285 3.374 10 30 BGEERN CC(C)c1ccc([C@H]2C[C@H]2/C=N/O)cc1 ZINC000575601767 387369038 /nfs/dbraw/zinc/36/90/38/387369038.db2.gz INSFRVWIELCUSH-RQFBLELKSA-N 0 0 203.285 3.374 10 30 BGEERN CC(C)c1ccc([C@H]2C[C@@H]2/C=N/O)cc1 ZINC000575601768 387369462 /nfs/dbraw/zinc/36/94/62/387369462.db2.gz INSFRVWIELCUSH-SHFBUDTHSA-N 0 0 203.285 3.374 10 30 BGEERN O/N=C/[C@@H]1C[C@H]1c1ccc(Br)cc1 ZINC000575602448 387371498 /nfs/dbraw/zinc/37/14/98/387371498.db2.gz PEMOCSKBQOHEHC-DYMQPKNISA-N 0 0 240.100 3.013 10 30 BGEERN O/N=C/[C@@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000575602449 387370459 /nfs/dbraw/zinc/37/04/59/387370459.db2.gz PEMOCSKBQOHEHC-JUSCSTBVSA-N 0 0 240.100 3.013 10 30 BGEERN O/N=C/[C@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000575602450 387371032 /nfs/dbraw/zinc/37/10/32/387371032.db2.gz PEMOCSKBQOHEHC-WBISKFQVSA-N 0 0 240.100 3.013 10 30 BGEERN O/N=C/[C@H]1C[C@H]1c1ccc(Br)cc1 ZINC000575602451 385267078 /nfs/dbraw/zinc/26/70/78/385267078.db2.gz PEMOCSKBQOHEHC-XYPNAMMKSA-N 0 0 240.100 3.013 10 30 BGEERN N#Cc1cnc2cccc(Cl)c2c1Cl ZINC000575624883 398036021 /nfs/dbraw/zinc/03/60/21/398036021.db2.gz RWIYVGXLXBJZMU-UHFFFAOYSA-N 0 0 223.062 3.413 10 30 BGEERN ClC(=Nc1cccnc1)c1ccccc1 ZINC000575628272 387825676 /nfs/dbraw/zinc/82/56/76/387825676.db2.gz IJXGTYYUTMDCLF-UHFFFAOYSA-N 0 0 216.671 3.399 10 30 BGEERN CCc1cc(CC#N)c(C#N)c(C(F)F)c1 ZINC000575640512 387839909 /nfs/dbraw/zinc/83/99/09/387839909.db2.gz HFUOFXJKJVHWDR-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(CC#N)cc(C#N)c1C(F)F ZINC000575642386 387842251 /nfs/dbraw/zinc/84/22/51/387842251.db2.gz AUBVIXIYZLBCQL-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(CC#N)c(C(F)F)cc1C#N ZINC000575642553 387844183 /nfs/dbraw/zinc/84/41/83/387844183.db2.gz DASSALJNIQPCAE-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C#N)c(CC#N)c(C(F)F)c1 ZINC000575642615 387844057 /nfs/dbraw/zinc/84/40/57/387844057.db2.gz FQXASFURBKZXHZ-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C(F)F)cc(C#N)c1CC#N ZINC000575642793 387864328 /nfs/dbraw/zinc/86/43/28/387864328.db2.gz JLAHWEUVCCDALL-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1c(CC#N)ccc(C#N)c1C(F)F ZINC000575642983 387864910 /nfs/dbraw/zinc/86/49/10/387864910.db2.gz KUGNNQGSYFZTNC-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(CC#N)cc(C(F)F)c1C#N ZINC000575642987 387866496 /nfs/dbraw/zinc/86/64/96/387866496.db2.gz KVJJOBPODLPFLC-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1c(C#N)cc(C(F)F)cc1CC#N ZINC000575643064 387866783 /nfs/dbraw/zinc/86/67/83/387866783.db2.gz MIJWUFWWOQDTEP-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C(F)F)c(C#N)cc1CC#N ZINC000575643102 387866606 /nfs/dbraw/zinc/86/66/06/387866606.db2.gz MUSKLRIXFIKIMF-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C#N)c(CC#N)cc1C(F)F ZINC000575643199 387867555 /nfs/dbraw/zinc/86/75/55/387867555.db2.gz ODIXDGBDBHXAIT-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C#N)c(C(F)F)c(CC#N)c1 ZINC000575643209 387867823 /nfs/dbraw/zinc/86/78/23/387867823.db2.gz OIAJCPSIMPKGJK-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C#N)cc(C(F)F)c1CC#N ZINC000575643248 387856474 /nfs/dbraw/zinc/85/64/74/387856474.db2.gz OQVFKUNIPWVMQN-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1c(C#N)cc(CC#N)cc1C(F)F ZINC000575643501 387866315 /nfs/dbraw/zinc/86/63/15/387866315.db2.gz QZNDIAATYZKHHO-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C#N)cc(CC#N)c1C(F)F ZINC000575644019 387870959 /nfs/dbraw/zinc/87/09/59/387870959.db2.gz UYQZLLIFXGOCRS-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(CC#N)c(C#N)cc1C(F)F ZINC000575644147 386582292 /nfs/dbraw/zinc/58/22/92/386582292.db2.gz WFUZHNWIVKQFRY-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C(F)F)cc(CC#N)c1C#N ZINC000575644244 387872806 /nfs/dbraw/zinc/87/28/06/387872806.db2.gz XJIFJZGJOGBABO-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C#N)c(C(F)F)cc1CC#N ZINC000575644296 387872124 /nfs/dbraw/zinc/87/21/24/387872124.db2.gz XWGPTLVWQQLUKZ-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1c(CC#N)cc(C#N)cc1C(F)F ZINC000575644496 386586055 /nfs/dbraw/zinc/58/60/55/386586055.db2.gz YXZPHSRPYHSZMU-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C(F)F)c(CC#N)cc1C#N ZINC000575644623 387876884 /nfs/dbraw/zinc/87/68/84/387876884.db2.gz ZPVNBUVOLZCMEN-UHFFFAOYSA-N 0 0 220.222 3.124 10 30 BGEERN CCc1cc(C#N)c(CC#N)cc1C(F)(F)F ZINC000575645183 387879298 /nfs/dbraw/zinc/87/92/98/387879298.db2.gz ALNUMEYTXPNCGH-UHFFFAOYSA-N 0 0 238.212 3.206 10 30 BGEERN CCc1cc(C#N)cc(C(F)(F)F)c1CC#N ZINC000575645508 387875301 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10 30 BGEERN CC(C)(C#N)c1ccc(N2CCCCC2)cc1 ZINC000584594454 398076976 /nfs/dbraw/zinc/07/69/76/398076976.db2.gz GKJQGAYBPDUOOD-UHFFFAOYSA-N 0 0 228.339 3.478 10 30 BGEERN CCC[C@](C#N)(C[C@H](C)O)c1ccccc1 ZINC000584594546 398076874 /nfs/dbraw/zinc/07/68/74/398076874.db2.gz MJLZZJGTNXIZRI-GXTWGEPZSA-N 0 0 217.312 3.019 10 30 BGEERN CCC[C@@](C#N)(C[C@H](C)O)c1ccccc1 ZINC000584594547 398076969 /nfs/dbraw/zinc/07/69/69/398076969.db2.gz MJLZZJGTNXIZRI-JSGCOSHPSA-N 0 0 217.312 3.019 10 30 BGEERN CCC[C@@](C#N)(C[C@@H](C)O)c1ccccc1 ZINC000584594583 358251958 /nfs/dbraw/zinc/25/19/58/358251958.db2.gz MJLZZJGTNXIZRI-OCCSQVGLSA-N 0 0 217.312 3.019 10 30 BGEERN CCC[C@](C#N)(C[C@@H](C)O)c1ccccc1 ZINC000584594584 358252130 /nfs/dbraw/zinc/25/21/30/358252130.db2.gz MJLZZJGTNXIZRI-TZMCWYRMSA-N 0 0 217.312 3.019 10 30 BGEERN CCCC[C@H](C#N)c1cccc(OC)c1 ZINC000584594644 358252198 /nfs/dbraw/zinc/25/21/98/358252198.db2.gz PONLNPQHALCJEQ-GFCCVEGCSA-N 0 0 203.285 3.493 10 30 BGEERN CCCC[C@@H](C#N)c1cccc(OC)c1 ZINC000584594646 358251929 /nfs/dbraw/zinc/25/19/29/358251929.db2.gz PONLNPQHALCJEQ-LBPRGKRZSA-N 0 0 203.285 3.493 10 30 BGEERN CCC[C@@](C#N)(C[C@@H](C)O)c1cccc(OC)c1 ZINC000584594656 358252159 /nfs/dbraw/zinc/25/21/59/358252159.db2.gz QUKHRLNAVZORIB-DOMZBBRYSA-N 0 0 247.338 3.028 10 30 BGEERN CCC[C@](C#N)(C[C@@H](C)O)c1cccc(OC)c1 ZINC000584594657 358252145 /nfs/dbraw/zinc/25/21/45/358252145.db2.gz QUKHRLNAVZORIB-IUODEOHRSA-N 0 0 247.338 3.028 10 30 BGEERN CCC[C@](C#N)(C[C@H](C)O)c1cccc(OC)c1 ZINC000584594658 358252037 /nfs/dbraw/zinc/25/20/37/358252037.db2.gz QUKHRLNAVZORIB-SWLSCSKDSA-N 0 0 247.338 3.028 10 30 BGEERN CCC[C@@](C#N)(C[C@H](C)O)c1cccc(OC)c1 ZINC000584594659 358252204 /nfs/dbraw/zinc/25/22/04/358252204.db2.gz QUKHRLNAVZORIB-WFASDCNBSA-N 0 0 247.338 3.028 10 30 BGEERN N#CC[C@H](O)Cc1ccc(C2=CCCCC2)cc1 ZINC000584594697 358252246 /nfs/dbraw/zinc/25/22/46/358252246.db2.gz VGJYXZBBQHABIV-INIZCTEOSA-N 0 0 241.334 3.461 10 30 BGEERN N#CC[C@@H](O)Cc1ccc(C2=CCCCC2)cc1 ZINC000584594698 358252174 /nfs/dbraw/zinc/25/21/74/358252174.db2.gz VGJYXZBBQHABIV-MRXNPFEDSA-N 0 0 241.334 3.461 10 30 BGEERN N#C[C@@H](c1ccc(O)c(O)c1)C1CCCCC1 ZINC000584594740 358251890 /nfs/dbraw/zinc/25/18/90/358251890.db2.gz WXXUXJTYGPAQEE-GFCCVEGCSA-N 0 0 231.295 3.285 10 30 BGEERN N#C[C@H](c1ccc(O)c(O)c1)C1CCCCC1 ZINC000584594741 358252099 /nfs/dbraw/zinc/25/20/99/358252099.db2.gz WXXUXJTYGPAQEE-LBPRGKRZSA-N 0 0 231.295 3.285 10 30 BGEERN C=C(Cc1ccccc1)C(C)(C)C(=O)OCC ZINC000584594786 358252178 /nfs/dbraw/zinc/25/21/78/358252178.db2.gz XPVQAUGXWCDNND-UHFFFAOYSA-N 0 0 232.323 3.375 10 30 BGEERN C[C@H](Cc1ccccc1)/N=C/c1cccnc1 ZINC000584595105 358252562 /nfs/dbraw/zinc/25/25/62/358252562.db2.gz SMEWQTGZNLYVPL-LVLBFHFTSA-N 0 0 224.307 3.132 10 30 BGEERN C[C@@H](Cc1ccccc1)/N=C/c1cccnc1 ZINC000584595106 358252554 /nfs/dbraw/zinc/25/25/54/358252554.db2.gz SMEWQTGZNLYVPL-VLURKWGBSA-N 0 0 224.307 3.132 10 30 BGEERN CC(C)(C#N)c1cccc(C(=O)C2CC2)c1 ZINC000584595649 358253097 /nfs/dbraw/zinc/25/30/97/358253097.db2.gz VROJTJYADCEMOQ-UHFFFAOYSA-N 0 0 213.280 3.080 10 30 BGEERN C[Si](C)(C)C#Cc1cc(Cl)cc(CO)c1 ZINC000584595782 358253209 /nfs/dbraw/zinc/25/32/09/358253209.db2.gz SJSPXRDADMJICL-UHFFFAOYSA-N 0 0 238.790 3.061 10 30 BGEERN C=CC[C@@H](Cc1ccc(C(C)C)cc1)C(N)=O ZINC000584595875 358253152 /nfs/dbraw/zinc/25/31/52/358253152.db2.gz HWQCLYAZUFVPJO-AWEZNQCLSA-N 0 0 231.339 3.030 10 30 BGEERN C=CC[C@H](Cc1ccc(C(C)C)cc1)C(N)=O ZINC000584595876 358253199 /nfs/dbraw/zinc/25/31/99/358253199.db2.gz HWQCLYAZUFVPJO-CQSZACIVSA-N 0 0 231.339 3.030 10 30 BGEERN C=C(CCCc1ccccc1)C(=O)N(CC)CC ZINC000584596107 358253674 /nfs/dbraw/zinc/25/36/74/358253674.db2.gz ZGTMFVQGIZJIAD-UHFFFAOYSA-N 0 0 245.366 3.434 10 30 BGEERN Cc1cccc([C@](O)(CC#N)c2ccccc2)c1 ZINC000584596263 358253648 /nfs/dbraw/zinc/25/36/48/358253648.db2.gz JWOJYTDOIBCGGY-INIZCTEOSA-N 0 0 237.302 3.145 10 30 BGEERN Cc1cccc([C@@](O)(CC#N)c2ccccc2)c1 ZINC000584596264 358253947 /nfs/dbraw/zinc/25/39/47/358253947.db2.gz JWOJYTDOIBCGGY-MRXNPFEDSA-N 0 0 237.302 3.145 10 30 BGEERN Cc1ccccc1[C@](O)(CC#N)c1ccccc1 ZINC000584596323 358253841 /nfs/dbraw/zinc/25/38/41/358253841.db2.gz QLQLOIXZGATLQD-INIZCTEOSA-N 0 0 237.302 3.145 10 30 BGEERN Cc1ccccc1[C@@](O)(CC#N)c1ccccc1 ZINC000584596324 358253865 /nfs/dbraw/zinc/25/38/65/358253865.db2.gz QLQLOIXZGATLQD-MRXNPFEDSA-N 0 0 237.302 3.145 10 30 BGEERN C=CC[C@@H](Cc1ccc(C)cc1)C(=O)OCC ZINC000584596696 358254107 /nfs/dbraw/zinc/25/41/07/358254107.db2.gz GYJFICNSIADUPO-AWEZNQCLSA-N 0 0 232.323 3.293 10 30 BGEERN C=CC[C@H](Cc1ccc(C)cc1)C(=O)OCC ZINC000584596698 358253852 /nfs/dbraw/zinc/25/38/52/358253852.db2.gz GYJFICNSIADUPO-CQSZACIVSA-N 0 0 232.323 3.293 10 30 BGEERN C#C[C@@H](O)Cc1sc2ccccc2c1Cl ZINC000584596755 358254747 /nfs/dbraw/zinc/25/47/47/358254747.db2.gz SPLHUECEYGGJEA-MRVPVSSYSA-N 0 0 236.723 3.091 10 30 BGEERN C#C[C@H](O)Cc1sc2ccccc2c1Cl ZINC000584596758 358254658 /nfs/dbraw/zinc/25/46/58/358254658.db2.gz SPLHUECEYGGJEA-QMMMGPOBSA-N 0 0 236.723 3.091 10 30 BGEERN Oc1ccc2c(c1)C=CC1=CCCc3nccc-2c31 ZINC000584596786 358254650 /nfs/dbraw/zinc/25/46/50/358254650.db2.gz CCBZRDXWNYBRDR-UHFFFAOYSA-N 0 0 247.297 3.264 10 30 BGEERN C=CC[C@H](Cc1ccc(F)cc1)C(=O)OCC ZINC000584596872 358254463 /nfs/dbraw/zinc/25/44/63/358254463.db2.gz MYOLHOGCBFDMHT-GFCCVEGCSA-N 0 0 236.286 3.124 10 30 BGEERN C=CC[C@@H](Cc1ccc(F)cc1)C(=O)OCC ZINC000584596874 358254558 /nfs/dbraw/zinc/25/45/58/358254558.db2.gz MYOLHOGCBFDMHT-LBPRGKRZSA-N 0 0 236.286 3.124 10 30 BGEERN N#Cc1ccnc2c3ccc(Cl)cc3ncc12 ZINC000584597404 358254584 /nfs/dbraw/zinc/25/45/84/358254584.db2.gz DLIOLJSLMYADJC-UHFFFAOYSA-N 0 0 239.665 3.308 10 30 BGEERN C=CCOc1ccc(C(=O)OCC)cc1CCC ZINC000584598285 358255942 /nfs/dbraw/zinc/25/59/42/358255942.db2.gz WAGGFDIJCDBFRT-UHFFFAOYSA-N 0 0 248.322 3.381 10 30 BGEERN C/C(=N\c1ccccc1C#N)c1cccnc1 ZINC000584598586 358255818 /nfs/dbraw/zinc/25/58/18/358255818.db2.gz IPSAECRWOSCBJX-GZTJUZNOSA-N 0 0 221.263 3.094 10 30 BGEERN Cc1cc(Br)c(F)c(C#N)c1Cl ZINC000584598642 358255957 /nfs/dbraw/zinc/25/59/57/358255957.db2.gz BJSRNCMSSXUGDA-UHFFFAOYSA-N 0 0 248.482 3.422 10 30 BGEERN CCCCCCOc1cccc([N+](=O)[O-])c1C#N ZINC000584598655 358255755 /nfs/dbraw/zinc/25/57/55/358255755.db2.gz MFCWVGUSSMCZDZ-UHFFFAOYSA-N 0 0 248.282 3.426 10 30 BGEERN N#C[C@]1(Cc2ccccc2)Cc2ccccc21 ZINC000584599863 358256510 /nfs/dbraw/zinc/25/65/10/358256510.db2.gz UJFRPNRNIVLGOI-INIZCTEOSA-N 0 0 219.287 3.247 10 30 BGEERN N#C[C@@]1(Cc2ccccc2)Cc2ccccc21 ZINC000584599864 358256566 /nfs/dbraw/zinc/25/65/66/358256566.db2.gz UJFRPNRNIVLGOI-MRXNPFEDSA-N 0 0 219.287 3.247 10 30 BGEERN COc1cccc([C@]23C/C(=N\O)[C@H](C2)CCC3)c1 ZINC000584599909 358256528 /nfs/dbraw/zinc/25/65/28/358256528.db2.gz YKIBJMMOCKVLCO-FFJBCTOZSA-N 0 0 245.322 3.357 10 30 BGEERN COc1cc(OC)cc(C2(C=O)CCCCC2)c1 ZINC000584600288 358257036 /nfs/dbraw/zinc/25/70/36/358257036.db2.gz CXUSUDZIJBUHLB-UHFFFAOYSA-N 0 0 248.322 3.105 10 30 BGEERN Cc1ccc(C2(C#N)CCC(=O)CC2)cc1F ZINC000584600371 358256985 /nfs/dbraw/zinc/25/69/85/358256985.db2.gz GOGFIOCDNLLLBW-UHFFFAOYSA-N 0 0 231.270 3.039 10 30 BGEERN CC1(C)CCN(C2(C#N)CCCCC2)CC1 ZINC000584600624 358256981 /nfs/dbraw/zinc/25/69/81/358256981.db2.gz RAGBOIQTFBOLTO-UHFFFAOYSA-N 0 0 220.360 3.335 10 30 BGEERN CCCC(=NC#N)N[C@H]1CCCc2ccccc21 ZINC000584600799 358257409 /nfs/dbraw/zinc/25/74/09/358257409.db2.gz WJRMZLFCOLBOSW-AWEZNQCLSA-N 0 0 241.338 3.333 10 30 BGEERN CCCC(=NC#N)N[C@@H]1CCCc2ccccc21 ZINC000584600800 358257704 /nfs/dbraw/zinc/25/77/04/358257704.db2.gz WJRMZLFCOLBOSW-CQSZACIVSA-N 0 0 241.338 3.333 10 30 BGEERN C=CC[C@H](CNC(=O)OCC)Cc1ccccc1 ZINC000584600843 358257430 /nfs/dbraw/zinc/25/74/30/358257430.db2.gz FDEWPILIPHWXDN-AWEZNQCLSA-N 0 0 247.338 3.168 10 30 BGEERN C=CC[C@@H](CNC(=O)OCC)Cc1ccccc1 ZINC000584600844 358257546 /nfs/dbraw/zinc/25/75/46/358257546.db2.gz FDEWPILIPHWXDN-CQSZACIVSA-N 0 0 247.338 3.168 10 30 BGEERN C=CC[C@H](C/C=C/c1ccccc1)NC(=O)OC ZINC000584600862 358257417 /nfs/dbraw/zinc/25/74/17/358257417.db2.gz IPMSONHYPODQCQ-DPQIITEBSA-N 0 0 245.322 3.391 10 30 BGEERN C=CC[C@@H](C/C=C/c1ccccc1)NC(=O)OC ZINC000584600863 358257515 /nfs/dbraw/zinc/25/75/15/358257515.db2.gz IPMSONHYPODQCQ-OIOXUXFSSA-N 0 0 245.322 3.391 10 30 BGEERN C=CC[C@@H](Cc1ccc(C)c(C)c1)NC(=O)OC ZINC000584600945 358257746 /nfs/dbraw/zinc/25/77/46/358257746.db2.gz WULIHNSQDAGTLL-AWEZNQCLSA-N 0 0 247.338 3.147 10 30 BGEERN C=CC[C@H](Cc1ccc(C)c(C)c1)NC(=O)OC ZINC000584600946 358257714 /nfs/dbraw/zinc/25/77/14/358257714.db2.gz WULIHNSQDAGTLL-CQSZACIVSA-N 0 0 247.338 3.147 10 30 BGEERN C=CC[C@@H](Cc1ccccc1)N(C)C(=O)OCC ZINC000584600962 358257628 /nfs/dbraw/zinc/25/76/28/358257628.db2.gz ZTQNVDPNHYXPAX-AWEZNQCLSA-N 0 0 247.338 3.262 10 30 BGEERN C=CC[C@H](Cc1ccccc1)N(C)C(=O)OCC ZINC000584600963 358257572 /nfs/dbraw/zinc/25/75/72/358257572.db2.gz ZTQNVDPNHYXPAX-CQSZACIVSA-N 0 0 247.338 3.262 10 30 BGEERN COc1ccc(C2CCC(=NO)CC2)cc1 ZINC000584601295 358258189 /nfs/dbraw/zinc/25/81/89/358258189.db2.gz AADSXAPJRICFBE-UHFFFAOYSA-N 0 0 219.284 3.183 10 30 BGEERN CC(=O)ON=C1CCC(c2ccc(F)cc2)CC1 ZINC000584601372 358258041 /nfs/dbraw/zinc/25/80/41/358258041.db2.gz KSFOZZDRZAFYON-UHFFFAOYSA-N 0 0 249.285 3.402 10 30 BGEERN COc1ccccc1C1CCC(=NO)CC1 ZINC000584601389 358258375 /nfs/dbraw/zinc/25/83/75/358258375.db2.gz MBMOBVQQFPCERL-UHFFFAOYSA-N 0 0 219.284 3.183 10 30 BGEERN COc1cccc(C2CCC(=NO)CC2)c1 ZINC000584601392 358258239 /nfs/dbraw/zinc/25/82/39/358258239.db2.gz NFCXSPMQCXWPSK-UHFFFAOYSA-N 0 0 219.284 3.183 10 30 BGEERN Cc1ccc(C2CCC(=NO)CC2)cc1 ZINC000584601393 358258090 /nfs/dbraw/zinc/25/80/90/358258090.db2.gz NSSSYGIPWXSLBK-UHFFFAOYSA-N 0 0 203.285 3.483 10 30 BGEERN Cc1cccc(C2CCC(=NO)CC2)c1 ZINC000584601406 358257983 /nfs/dbraw/zinc/25/79/83/358257983.db2.gz QMWOWFJUXAXXCC-UHFFFAOYSA-N 0 0 203.285 3.483 10 30 BGEERN CC(=O)ON=C1CCC(c2cccc(F)c2)CC1 ZINC000584601473 358258942 /nfs/dbraw/zinc/25/89/42/358258942.db2.gz VCNWKIJFUCDANH-UHFFFAOYSA-N 0 0 249.285 3.402 10 30 BGEERN CC(=NCC(C)(C)c1ccc(Cl)cc1)NC#N ZINC000584601610 358258717 /nfs/dbraw/zinc/25/87/17/358258717.db2.gz CVOJGTMFGBDDKC-UHFFFAOYSA-N 0 0 249.745 3.107 10 30 BGEERN CC(=NC#N)N[C@H](c1ccc(C)cc1)C(C)C ZINC000584601621 358258571 /nfs/dbraw/zinc/25/85/71/358258571.db2.gz FDJRAJYGEUEMQR-AWEZNQCLSA-N 0 0 229.327 3.181 10 30 BGEERN CC(=NC#N)N[C@@H](c1ccc(C)cc1)C(C)C ZINC000584601622 358258585 /nfs/dbraw/zinc/25/85/85/358258585.db2.gz FDJRAJYGEUEMQR-CQSZACIVSA-N 0 0 229.327 3.181 10 30 BGEERN CC(=NC#N)N[C@H](C)c1cccc2ccccc21 ZINC000584601634 358258880 /nfs/dbraw/zinc/25/88/80/358258880.db2.gz GEQUYSCHHBOWAG-LLVKDONJSA-N 0 0 237.306 3.390 10 30 BGEERN CC(=NC#N)N[C@@H](C)c1cccc2ccccc21 ZINC000584601635 358258882 /nfs/dbraw/zinc/25/88/82/358258882.db2.gz GEQUYSCHHBOWAG-NSHDSACASA-N 0 0 237.306 3.390 10 30 BGEERN CCC[C@@H](NC(C)=NC#N)c1ccccc1 ZINC000584601692 358258879 /nfs/dbraw/zinc/25/88/79/358258879.db2.gz MGFWDONPZYIBTH-CYBMUJFWSA-N 0 0 215.300 3.017 10 30 BGEERN CCC[C@H](NC(C)=NC#N)c1ccccc1 ZINC000584601693 358258865 /nfs/dbraw/zinc/25/88/65/358258865.db2.gz MGFWDONPZYIBTH-ZDUSSCGKSA-N 0 0 215.300 3.017 10 30 BGEERN O=CCc1cccc2c1Oc1ccccc1O2 ZINC000584601799 358259340 /nfs/dbraw/zinc/25/93/40/358259340.db2.gz BCYISWFAERGACW-UHFFFAOYSA-N 0 0 226.231 3.326 10 30 BGEERN CC[C@H](CCc1sccc1C)N=C(C)NC#N ZINC000584601804 358259346 /nfs/dbraw/zinc/25/93/46/358259346.db2.gz PCWKXSTUHBRHRA-GFCCVEGCSA-N 0 0 249.383 3.257 10 30 BGEERN CC[C@@H](CCc1sccc1C)N=C(C)NC#N ZINC000584601811 358259419 /nfs/dbraw/zinc/25/94/19/358259419.db2.gz PCWKXSTUHBRHRA-LBPRGKRZSA-N 0 0 249.383 3.257 10 30 BGEERN C=CCCCOP(=O)(OCC)OCC ZINC000584601873 358259521 /nfs/dbraw/zinc/25/95/21/358259521.db2.gz FNWAQLJFPIIYDU-UHFFFAOYSA-N 0 0 222.221 3.150 10 30 BGEERN CCP(=O)(C#Cc1ccccc1)CC ZINC000584601927 358259339 /nfs/dbraw/zinc/25/93/39/358259339.db2.gz GHIUETVPMYLZNU-UHFFFAOYSA-N 0 0 206.225 3.399 10 30 BGEERN CCO/C(C)=N/C(=O)c1cccc2ccccc21 ZINC000584601937 358259454 /nfs/dbraw/zinc/25/94/54/358259454.db2.gz SSOODDFYLFEQHG-LFIBNONCSA-N 0 0 241.290 3.435 10 30 BGEERN CC(=NC#N)N[C@H](C)c1c(C)cc(C)cc1C ZINC000584602007 358259398 /nfs/dbraw/zinc/25/93/98/358259398.db2.gz WRNRCTBVAUEFJM-GFCCVEGCSA-N 0 0 229.327 3.162 10 30 BGEERN CC(=NC#N)N[C@@H](C)c1c(C)cc(C)cc1C ZINC000584602010 358259371 /nfs/dbraw/zinc/25/93/71/358259371.db2.gz WRNRCTBVAUEFJM-LBPRGKRZSA-N 0 0 229.327 3.162 10 30 BGEERN CCP(=O)(CC)C(C)(C)C/C(C)=N/O ZINC000584602044 358259608 /nfs/dbraw/zinc/25/96/08/358259608.db2.gz KTVKGRSQMBNCBS-PKNBQFBNSA-N 0 0 219.265 3.408 10 30 BGEERN CC(=N[C@@H](C)CCc1ccc(Cl)cc1)NC#N ZINC000584602059 358259554 /nfs/dbraw/zinc/25/95/54/358259554.db2.gz YBKBJUSIJTYOEQ-JTQLQIEISA-N 0 0 249.745 3.150 10 30 BGEERN CC(=N[C@H](C)CCc1ccc(Cl)cc1)NC#N ZINC000584602063 358259362 /nfs/dbraw/zinc/25/93/62/358259362.db2.gz YBKBJUSIJTYOEQ-SNVBAGLBSA-N 0 0 249.745 3.150 10 30 BGEERN CC(=NC#N)N[C@H](C)c1ccc2ccccc2c1 ZINC000584602158 358259980 /nfs/dbraw/zinc/25/99/80/358259980.db2.gz YVERKIQRQHEYBU-LLVKDONJSA-N 0 0 237.306 3.390 10 30 BGEERN CC(=NC#N)N[C@@H](C)c1ccc2ccccc2c1 ZINC000584602159 358259957 /nfs/dbraw/zinc/25/99/57/358259957.db2.gz YVERKIQRQHEYBU-NSHDSACASA-N 0 0 237.306 3.390 10 30 BGEERN C=C(C)C[C@@H](Cc1ccccc1)NC(=O)C1CC1 ZINC000584602280 358260020 /nfs/dbraw/zinc/26/00/20/358260020.db2.gz QZLHWUUHNGLISC-HNNXBMFYSA-N 0 0 243.350 3.090 10 30 BGEERN C=C(C)C[C@H](Cc1ccccc1)NC(=O)C1CC1 ZINC000584602286 358259999 /nfs/dbraw/zinc/25/99/99/358259999.db2.gz QZLHWUUHNGLISC-OAHLLOKOSA-N 0 0 243.350 3.090 10 30 BGEERN C=CC[C@@]1(C(=O)OCC)[C@H](C)CC[C@@H]1C ZINC000584602821 358260599 /nfs/dbraw/zinc/26/05/99/358260599.db2.gz CLTYDBFKRYMBRO-PTEHBNRSSA-N 0 0 210.317 3.178 10 30 BGEERN C#C[C@](OC)(c1ccc(Cl)cc1)C1(C#N)CC1 ZINC000584602865 358260581 /nfs/dbraw/zinc/26/05/81/358260581.db2.gz GGSVRCMQLKOLLI-AWEZNQCLSA-N 0 0 245.709 3.119 10 30 BGEERN C#C[C@@](OC)(c1ccc(Cl)cc1)C1(C#N)CC1 ZINC000584602866 358260724 /nfs/dbraw/zinc/26/07/24/358260724.db2.gz GGSVRCMQLKOLLI-CQSZACIVSA-N 0 0 245.709 3.119 10 30 BGEERN C=CC(F)(F)c1cccc(C(=O)OCC)c1 ZINC000584603048 358261376 /nfs/dbraw/zinc/26/13/76/358261376.db2.gz IHVVCYUWONGGEV-UHFFFAOYSA-N 0 0 226.222 3.141 10 30 BGEERN C=C(COC(=O)OCC)c1ccc(F)cc1 ZINC000584603075 358261413 /nfs/dbraw/zinc/26/14/13/358261413.db2.gz ROVMJQJDCVNLSB-UHFFFAOYSA-N 0 0 224.231 3.012 10 30 BGEERN C#C[C@](OC)(c1cccc(Cl)c1)C1(C#N)CC1 ZINC000584603268 358261443 /nfs/dbraw/zinc/26/14/43/358261443.db2.gz ONMYEDBMYWALKX-AWEZNQCLSA-N 0 0 245.709 3.119 10 30 BGEERN C#C[C@@](OC)(c1cccc(Cl)c1)C1(C#N)CC1 ZINC000584603269 358261184 /nfs/dbraw/zinc/26/11/84/358261184.db2.gz ONMYEDBMYWALKX-CQSZACIVSA-N 0 0 245.709 3.119 10 30 BGEERN O=C1CCC/C1=C/c1ccc(C(F)(F)F)cn1 ZINC000584603370 358261940 /nfs/dbraw/zinc/26/19/40/358261940.db2.gz RFTIIRUHXCJJKB-VURMDHGXSA-N 0 0 241.212 3.237 10 30 BGEERN O=C1CCC/C1=C/c1cc(C(F)(F)F)ccn1 ZINC000584603449 358261920 /nfs/dbraw/zinc/26/19/20/358261920.db2.gz WYXXGMZPZNRUJC-VURMDHGXSA-N 0 0 241.212 3.237 10 30 BGEERN COc1ccc([C@H]2CC[C@@H](C#N)C2)cc1 ZINC000584603493 358262003 /nfs/dbraw/zinc/26/20/03/358262003.db2.gz ZOQVTVSJRPTLSF-PWSUYJOCSA-N 0 0 201.269 3.102 10 30 BGEERN COc1ccc([C@@H]2CC[C@@H](C#N)C2)cc1 ZINC000584603494 358261778 /nfs/dbraw/zinc/26/17/78/358261778.db2.gz ZOQVTVSJRPTLSF-ZYHUDNBSSA-N 0 0 201.269 3.102 10 30 BGEERN COc1cc(/C(C)=N/O)c2ccccc2c1OC ZINC000584603558 358262340 /nfs/dbraw/zinc/26/23/40/358262340.db2.gz FKVMLPGGTCSWIM-OQLLNIDSSA-N 0 0 245.278 3.055 10 30 BGEERN O/N=C(/Cc1ccccc1)c1cc(Cl)ccn1 ZINC000584603820 358262440 /nfs/dbraw/zinc/26/24/40/358262440.db2.gz WJFUVQCJFOMNPM-SSZFMOIBSA-N 0 0 246.697 3.156 10 30 BGEERN C#C[C@H]1CCC[C@@H]2c3ccccc3[C@@H](O)[C@@]21C ZINC000584603896 358262240 /nfs/dbraw/zinc/26/22/40/358262240.db2.gz ARVCRMIJLJFPJQ-AEAUEXCSSA-N 0 0 226.319 3.257 10 30 BGEERN C#C[C@H]1CCC[C@H]2c3ccccc3[C@@H](O)[C@@]21C ZINC000584603898 358262254 /nfs/dbraw/zinc/26/22/54/358262254.db2.gz ARVCRMIJLJFPJQ-DANNLKNASA-N 0 0 226.319 3.257 10 30 BGEERN C#C[C@@H]1CCC[C@H]2c3ccccc3[C@@H](O)[C@@]21C ZINC000584603899 358262713 /nfs/dbraw/zinc/26/27/13/358262713.db2.gz ARVCRMIJLJFPJQ-MSQAHXEGSA-N 0 0 226.319 3.257 10 30 BGEERN C#C[C@@H]1CCC[C@@H]2c3ccccc3[C@@H](O)[C@@]21C ZINC000584603900 358262512 /nfs/dbraw/zinc/26/25/12/358262512.db2.gz ARVCRMIJLJFPJQ-RAEVTNRLSA-N 0 0 226.319 3.257 10 30 BGEERN N#Cc1nccc2oc(CCC3CC3)cc21 ZINC000584604292 358263019 /nfs/dbraw/zinc/26/30/19/358263019.db2.gz WGFREPPVPRNTIJ-UHFFFAOYSA-N 0 0 212.252 3.042 10 30 BGEERN C=CC(F)(F)c1ccc(C(=O)OCC)cc1 ZINC000584604557 358263866 /nfs/dbraw/zinc/26/38/66/358263866.db2.gz SILOXJPAQBODBX-UHFFFAOYSA-N 0 0 226.222 3.141 10 30 BGEERN CCc1cccc(/C(=N\O)c2ccccc2)c1O ZINC000584605114 358263777 /nfs/dbraw/zinc/26/37/77/358263777.db2.gz TUPLFFZMDOCJBI-PEZBUJJGSA-N 0 0 241.290 3.181 10 30 BGEERN O/N=C(/c1ccccc1)[C@H]1Cc2ccccc21 ZINC000584606278 358265329 /nfs/dbraw/zinc/26/53/29/358265329.db2.gz MRZASZWDMCMSEH-DQHOPXMZSA-N 0 0 223.275 3.205 10 30 BGEERN O/N=C(/c1ccccc1)[C@@H]1Cc2ccccc21 ZINC000584606280 358265357 /nfs/dbraw/zinc/26/53/57/358265357.db2.gz MRZASZWDMCMSEH-PQDJCJPTSA-N 0 0 223.275 3.205 10 30 BGEERN O/N=C(\c1cc2ccccc2[nH]1)c1ccccc1 ZINC000584606295 358265480 /nfs/dbraw/zinc/26/54/80/358265480.db2.gz RQYTZCWBCMRMOZ-ICFOKQHNSA-N 0 0 236.274 3.395 10 30 BGEERN C=CCC(C(=S)SC)=C([O-])c1ccco1 ZINC000584606671 358266078 /nfs/dbraw/zinc/26/60/78/358266078.db2.gz GNKUXYUQMRCHHB-MRVPVSSYSA-N 0 0 240.349 3.345 10 30 BGEERN C=CCC(C(=S)SC)=C([O-])c1ccco1 ZINC000584606672 358265853 /nfs/dbraw/zinc/26/58/53/358265853.db2.gz GNKUXYUQMRCHHB-QMMMGPOBSA-N 0 0 240.349 3.345 10 30 BGEERN C=C(C(=O)OC)[C@H](F)c1cccc(Cl)c1 ZINC000584606712 358266609 /nfs/dbraw/zinc/26/66/09/358266609.db2.gz JQGNZVDUUDGVSK-JTQLQIEISA-N 0 0 228.650 3.080 10 30 BGEERN C=C(C(=O)OC)[C@@H](F)c1cccc(Cl)c1 ZINC000584606714 358266504 /nfs/dbraw/zinc/26/65/04/358266504.db2.gz JQGNZVDUUDGVSK-SNVBAGLBSA-N 0 0 228.650 3.080 10 30 BGEERN C=C(C(=O)OC)[C@H](F)c1ccc(Cl)cc1 ZINC000584606738 358266414 /nfs/dbraw/zinc/26/64/14/358266414.db2.gz LLWUDRDRBJBTTN-JTQLQIEISA-N 0 0 228.650 3.080 10 30 BGEERN C=C(C(=O)OC)[C@@H](F)c1ccc(Cl)cc1 ZINC000584606739 358266398 /nfs/dbraw/zinc/26/63/98/358266398.db2.gz LLWUDRDRBJBTTN-SNVBAGLBSA-N 0 0 228.650 3.080 10 30 BGEERN C=C[C@@](C)(SC)c1cccc(OC)c1 ZINC000584607167 358267310 /nfs/dbraw/zinc/26/73/10/358267310.db2.gz BMOQPGDPOWAHFV-GFCCVEGCSA-N 0 0 208.326 3.459 10 30 BGEERN C=C[C@](C)(SC)c1cccc(OC)c1 ZINC000584607172 358267197 /nfs/dbraw/zinc/26/71/97/358267197.db2.gz BMOQPGDPOWAHFV-LBPRGKRZSA-N 0 0 208.326 3.459 10 30 BGEERN C=C(C[C@H](O)C(F)(F)F)c1ccccc1 ZINC000584607277 358268087 /nfs/dbraw/zinc/26/80/87/358268087.db2.gz OBSSEBPJJZCPCY-JTQLQIEISA-N 0 0 216.202 3.013 10 30 BGEERN C=C(C[C@@H](O)C(F)(F)F)c1ccccc1 ZINC000584607278 358267817 /nfs/dbraw/zinc/26/78/17/358267817.db2.gz OBSSEBPJJZCPCY-SNVBAGLBSA-N 0 0 216.202 3.013 10 30 BGEERN C=CC/N=C(\C)c1ccc(Br)cc1 ZINC000584607499 358267802 /nfs/dbraw/zinc/26/78/02/358267802.db2.gz YJNHFDZBBJLNFH-UKTHLTGXSA-N 0 0 238.128 3.444 10 30 BGEERN CN=C(Nc1ccccc1F)c1cccs1 ZINC000584607833 358268405 /nfs/dbraw/zinc/26/84/05/358268405.db2.gz JJNGAAGLHOHGRX-UHFFFAOYSA-N 0 0 234.299 3.185 10 30 BGEERN CSc1[n-]c2ccccc2c1[S+](C)C ZINC000584608008 358268389 /nfs/dbraw/zinc/26/83/89/358268389.db2.gz BCXRHUHSOLJKOT-UHFFFAOYSA-N 0 0 224.374 3.127 10 30 BGEERN COc1ccc([C@@H](C)C[C@@H](F)C#N)cc1 ZINC000584608015 358268481 /nfs/dbraw/zinc/26/84/81/358268481.db2.gz CRBRDCNJFFMFQC-GXSJLCMTSA-N 0 0 207.248 3.050 10 30 BGEERN COc1ccc([C@H](C)C[C@@H](F)C#N)cc1 ZINC000584608017 358268472 /nfs/dbraw/zinc/26/84/72/358268472.db2.gz CRBRDCNJFFMFQC-MWLCHTKSSA-N 0 0 207.248 3.050 10 30 BGEERN O=C(/C=C/C(F)(F)F)c1cccs1 ZINC000584608024 358268301 /nfs/dbraw/zinc/26/83/01/358268301.db2.gz JKQQXCWHXLHXKB-ONEGZZNKSA-N 0 0 206.188 3.049 10 30 BGEERN C=CCSCC(=C)CSCC=C ZINC000584608088 358268270 /nfs/dbraw/zinc/26/82/70/358268270.db2.gz NUKXWANGKOAARP-UHFFFAOYSA-N 0 0 200.372 3.381 10 30 BGEERN C=CCN1C/C(=C\Cl)S/C(=C/Cl)C1 ZINC000584608175 358268617 /nfs/dbraw/zinc/26/86/17/358268617.db2.gz YYQWTFAIFMWLJR-KBXRYBNXSA-N 0 0 236.167 3.382 10 30 BGEERN C=C[C@@H](C)CP(=O)(OCC)OCC ZINC000584608432 358269069 /nfs/dbraw/zinc/26/90/69/358269069.db2.gz TWZSAMOXYDSEEL-SECBINFHSA-N 0 0 206.222 3.075 10 30 BGEERN C=C[C@H](C)CP(=O)(OCC)OCC ZINC000584608434 358268962 /nfs/dbraw/zinc/26/89/62/358268962.db2.gz TWZSAMOXYDSEEL-VIFPVBQESA-N 0 0 206.222 3.075 10 30 BGEERN C=CCC[C@H](C=C)CP(=O)(OC)OC ZINC000584608435 358269184 /nfs/dbraw/zinc/26/91/84/358269184.db2.gz TZJIPMIRPKZMIK-JTQLQIEISA-N 0 0 218.233 3.241 10 30 BGEERN C=CCC[C@@H](C=C)CP(=O)(OC)OC ZINC000584608436 358269011 /nfs/dbraw/zinc/26/90/11/358269011.db2.gz TZJIPMIRPKZMIK-SNVBAGLBSA-N 0 0 218.233 3.241 10 30 BGEERN C=C(C)C[C@H](N[S@@](=O)C(C)(C)C)C(C)C ZINC000584608929 358269943 /nfs/dbraw/zinc/26/99/43/358269943.db2.gz DFHIFOPYOMFRLZ-NHYWBVRUSA-N 0 0 231.405 3.029 10 30 BGEERN C=C(C)C[C@H](N[S@](=O)C(C)(C)C)C(C)C ZINC000584608936 358269881 /nfs/dbraw/zinc/26/98/81/358269881.db2.gz DFHIFOPYOMFRLZ-XHDPSFHLSA-N 0 0 231.405 3.029 10 30 BGEERN C#C/C=C/c1ccc(Br)cc1 ZINC000584609220 358270698 /nfs/dbraw/zinc/27/06/98/358270698.db2.gz AFZJWGBZRYEUCU-ONEGZZNKSA-N 0 0 207.070 3.096 10 30 BGEERN C=C([C@@H](O)/C=C/c1ccccc1)C(F)(F)F ZINC000584609261 358270472 /nfs/dbraw/zinc/27/04/72/358270472.db2.gz CZSBQSFJKNNZCG-AEZGRPFRSA-N 0 0 228.213 3.179 10 30 BGEERN C=C([C@H](O)/C=C/c1ccccc1)C(F)(F)F ZINC000584609265 358270597 /nfs/dbraw/zinc/27/05/97/358270597.db2.gz CZSBQSFJKNNZCG-WSKFYRRCSA-N 0 0 228.213 3.179 10 30 BGEERN O=C(/C=C/Br)CCc1ccccc1 ZINC000584609428 358270367 /nfs/dbraw/zinc/27/03/67/358270367.db2.gz NOFYLDDWZLXVEC-CMDGGOBGSA-N 0 0 239.112 3.097 10 30 BGEERN O=C(/C=C/c1ccco1)C(Cl)(Cl)Cl ZINC000584609454 358270570 /nfs/dbraw/zinc/27/05/70/358270570.db2.gz PKGKDORSZAIAIZ-ONEGZZNKSA-N 0 0 239.485 3.232 10 30 BGEERN C/C(C#CBr)=C\c1ccccc1 ZINC000584609469 358271046 /nfs/dbraw/zinc/27/10/46/358271046.db2.gz QKEHAGLIYQRBFU-MDZDMXLPSA-N 0 0 221.097 3.446 10 30 BGEERN CC(=O)[C@](Cl)(/C(C)=N/Cl)c1ccccc1 ZINC000584609513 358271338 /nfs/dbraw/zinc/27/13/38/358271338.db2.gz CSUVFTDLLCJNGC-GYBQTFJISA-N 0 0 244.121 3.324 10 30 BGEERN CC(=O)[C@@](Cl)(/C(C)=N/Cl)c1ccccc1 ZINC000584609515 358271039 /nfs/dbraw/zinc/27/10/39/358271039.db2.gz CSUVFTDLLCJNGC-KYJZABPNSA-N 0 0 244.121 3.324 10 30 BGEERN C/C=C1\COc2cc(C(F)(F)F)ccc2C1=O ZINC000584609541 358271208 /nfs/dbraw/zinc/27/12/08/358271208.db2.gz FUWXAFQGHCKEQB-FARCUNLSSA-N 0 0 242.196 3.227 10 30 BGEERN CC(=O)/C=C/c1c(F)ccc(F)c1Cl ZINC000584609586 358271135 /nfs/dbraw/zinc/27/11/35/358271135.db2.gz JWQFTTHFGUUZKV-NSCUHMNNSA-N 0 0 216.614 3.220 10 30 BGEERN CC(=O)/C=C/N(C)c1ccccc1C(F)(F)F ZINC000584609707 358271154 /nfs/dbraw/zinc/27/11/54/358271154.db2.gz PUUJQIUKMBPSGZ-BQYQJAHWSA-N 0 0 243.228 3.244 10 30 BGEERN CC(=O)/C=C(\Cc1ccccc1)C(F)(F)F ZINC000584609801 358272036 /nfs/dbraw/zinc/27/20/36/358272036.db2.gz WUHBMAXOMBTEIY-YRNVUSSQSA-N 0 0 228.213 3.307 10 30 BGEERN C=CC/C=C/COC(=N)C(Cl)(Cl)Cl ZINC000584609880 358271867 /nfs/dbraw/zinc/27/18/67/358271867.db2.gz KXLDRGCTOJDKRV-LECZDAOFSA-N 0 0 242.533 3.483 10 30 BGEERN C=C/C=C(/C(C)=O)c1ccc(Cl)cc1 ZINC000584609911 358271918 /nfs/dbraw/zinc/27/19/18/358271918.db2.gz OYQSZQLUKZTNPO-QCDXTXTGSA-N 0 0 206.672 3.498 10 30 BGEERN C/C(=N\Cl)[C@@](Cl)(C#N)c1ccccc1 ZINC000584609924 358272025 /nfs/dbraw/zinc/27/20/25/358272025.db2.gz SGIMFZZZTUJQAQ-CEITULEQSA-N 0 0 227.094 3.259 10 30 BGEERN C/C(=N\Cl)[C@](Cl)(C#N)c1ccccc1 ZINC000584609925 358271990 /nfs/dbraw/zinc/27/19/90/358271990.db2.gz SGIMFZZZTUJQAQ-WWNSAXIVSA-N 0 0 227.094 3.259 10 30 BGEERN C=C/C=C(/C(C)=O)c1cccc(Cl)c1 ZINC000584609927 358272081 /nfs/dbraw/zinc/27/20/81/358272081.db2.gz SRQRINPEWUXGNV-XGICHPGQSA-N 0 0 206.672 3.498 10 30 BGEERN C=CC/N=C(\C)c1cc(F)c(F)cc1F ZINC000584610023 358272327 /nfs/dbraw/zinc/27/23/27/358272327.db2.gz BTHLVNSHHRXNJV-VIZOYTHASA-N 0 0 213.202 3.099 10 30 BGEERN COc1ccc(/C(=C\C(C)=O)C(F)(F)F)cc1 ZINC000584610167 358272313 /nfs/dbraw/zinc/27/23/13/358272313.db2.gz TVOGNKKBHRGSDM-YRNVUSSQSA-N 0 0 244.212 3.230 10 30 BGEERN O=C(CC=CC(F)(F)F)c1ccccc1 ZINC000584610205 358272565 /nfs/dbraw/zinc/27/25/65/358272565.db2.gz ZSVGXFJEHGWXOE-QPJJXVBHSA-N 0 0 214.186 3.378 10 30 BGEERN C=CC[C@@H](/C=C/C(=O)OC)c1cccs1 ZINC000584610291 358273204 /nfs/dbraw/zinc/27/32/04/358273204.db2.gz XZFOCONGYXGLEC-JARNTUPDSA-N 0 0 222.309 3.137 10 30 BGEERN C=CC[C@H](/C=C/C(=O)OC)c1cccs1 ZINC000584610292 358273118 /nfs/dbraw/zinc/27/31/18/358273118.db2.gz XZFOCONGYXGLEC-QROSGCPLSA-N 0 0 222.309 3.137 10 30 BGEERN C=C[C@@](C)(SC(=O)NC)c1cccc(F)c1 ZINC000584610423 358273170 /nfs/dbraw/zinc/27/31/70/358273170.db2.gz BVYXNOUHNWYVIO-GFCCVEGCSA-N 0 0 239.315 3.300 10 30 BGEERN C=C[C@@](C)(SC(=O)NC)c1ccccc1 ZINC000584610431 358273013 /nfs/dbraw/zinc/27/30/13/358273013.db2.gz ISFKKOSZVWWSII-GFCCVEGCSA-N 0 0 221.325 3.160 10 30 BGEERN C=C[C@@](C)(SC(=O)NC)c1ccc(F)cc1 ZINC000584610435 358273146 /nfs/dbraw/zinc/27/31/46/358273146.db2.gz KBIIYTPOQUPSTI-GFCCVEGCSA-N 0 0 239.315 3.300 10 30 BGEERN C=C(C(=O)OC)[C@@H](c1ccccc1)C(F)(F)F ZINC000584610476 358273853 /nfs/dbraw/zinc/27/38/53/358273853.db2.gz WNFKSYIODRYOGG-JTQLQIEISA-N 0 0 244.212 3.062 10 30 BGEERN CCCCC/C(C)=N/[S@](=O)C(C)(C)C ZINC000584610650 358273758 /nfs/dbraw/zinc/27/37/58/358273758.db2.gz CAUKRQLXFHDNQA-IEZBTEQYSA-N 0 0 217.378 3.490 10 30 BGEERN CCCCC/C(C)=N/[S@@](=O)C(C)(C)C ZINC000584610651 358273741 /nfs/dbraw/zinc/27/37/41/358273741.db2.gz CAUKRQLXFHDNQA-WONIAPNHSA-N 0 0 217.378 3.490 10 30 BGEERN C=C(C(=O)OC)[C@H](c1ccccc1)C(F)(F)F ZINC000584610880 358274626 /nfs/dbraw/zinc/27/46/26/358274626.db2.gz WNFKSYIODRYOGG-SNVBAGLBSA-N 0 0 244.212 3.062 10 30 BGEERN COc1ccc(C(=O)/C=C(/C)SC)cc1 ZINC000584610900 358274248 /nfs/dbraw/zinc/27/42/48/358274248.db2.gz BRLRNJWRWRNEJT-HJWRWDBZSA-N 0 0 222.309 3.145 10 30 BGEERN C=CC/N=C(/C)c1cc(F)c(F)cc1F ZINC000584611403 358274874 /nfs/dbraw/zinc/27/48/74/358274874.db2.gz BTHLVNSHHRXNJV-CHHVJCJISA-N 0 0 213.202 3.099 10 30 BGEERN N#CC[C@H](O)Cc1ccccc1-c1ccccc1 ZINC000584611637 358275858 /nfs/dbraw/zinc/27/58/58/358275858.db2.gz IYSBSDIOKLZAKB-HNNXBMFYSA-N 0 0 237.302 3.171 10 30 BGEERN N#CC[C@@H](O)Cc1ccccc1-c1ccccc1 ZINC000584611640 358275800 /nfs/dbraw/zinc/27/58/00/358275800.db2.gz IYSBSDIOKLZAKB-OAHLLOKOSA-N 0 0 237.302 3.171 10 30 BGEERN N#Cc1cc(-c2ccccc2)ccc1[N+](=O)[O-] ZINC000584611684 358275514 /nfs/dbraw/zinc/27/55/14/358275514.db2.gz NGWQHTMQMDELKJ-UHFFFAOYSA-N 0 0 224.219 3.133 10 30 BGEERN N#CC[C@H](O)Cc1ccc(-c2ccccc2)cc1 ZINC000584611790 358275827 /nfs/dbraw/zinc/27/58/27/358275827.db2.gz GXXNEKAOSKUNOA-INIZCTEOSA-N 0 0 237.302 3.171 10 30 BGEERN N#CC[C@@H](O)Cc1ccc(-c2ccccc2)cc1 ZINC000584611791 358275522 /nfs/dbraw/zinc/27/55/22/358275522.db2.gz GXXNEKAOSKUNOA-MRXNPFEDSA-N 0 0 237.302 3.171 10 30 BGEERN N#CC[C@H](O)Cc1cccc(-c2ccccc2)c1 ZINC000584611792 358275688 /nfs/dbraw/zinc/27/56/88/358275688.db2.gz ZJQDSTZVZRZFSW-INIZCTEOSA-N 0 0 237.302 3.171 10 30 BGEERN N#CC[C@@H](O)Cc1cccc(-c2ccccc2)c1 ZINC000584611794 358275964 /nfs/dbraw/zinc/27/59/64/358275964.db2.gz ZJQDSTZVZRZFSW-MRXNPFEDSA-N 0 0 237.302 3.171 10 30 BGEERN C=C(c1ccc(Cl)cc1)C1(O)CCC1 ZINC000584612716 358276418 /nfs/dbraw/zinc/27/64/18/358276418.db2.gz GLWGMKCKDSPNHU-UHFFFAOYSA-N 0 0 208.688 3.268 10 30 BGEERN C[Si](C)(C)C#Cc1c(F)c(F)cc(F)c1F ZINC000584612944 358277068 /nfs/dbraw/zinc/27/70/68/358277068.db2.gz XSDVTDSLOWMKPF-UHFFFAOYSA-N 0 0 246.279 3.472 10 30 BGEERN C=C[C@@H](OC(C)=O)c1ccccc1Cl ZINC000584612962 358276752 /nfs/dbraw/zinc/27/67/52/358276752.db2.gz ACWHCIYPQYQQKL-LLVKDONJSA-N 0 0 210.660 3.130 10 30 BGEERN C=C[C@H](OC(C)=O)c1ccccc1Cl ZINC000584612963 358276923 /nfs/dbraw/zinc/27/69/23/358276923.db2.gz ACWHCIYPQYQQKL-NSHDSACASA-N 0 0 210.660 3.130 10 30 BGEERN Fc1ccc(C#CCSC(F)(F)F)cc1 ZINC000584613121 358277046 /nfs/dbraw/zinc/27/70/46/358277046.db2.gz CAXDZVZPFOKNLM-UHFFFAOYSA-N 0 0 234.217 3.430 10 30 BGEERN C=CC/C(=N/O)c1cccc(Br)c1 ZINC000584613433 358277621 /nfs/dbraw/zinc/27/76/21/358277621.db2.gz FNMPGVRTYNJVFT-BENRWUELSA-N 0 0 240.100 3.204 10 30 BGEERN C/C(=N\O)c1csc(-c2cccc(C)c2)n1 ZINC000584613511 358277391 /nfs/dbraw/zinc/27/73/91/358277391.db2.gz NYFBQSRVOIYTDR-NTEUORMPSA-N 0 0 232.308 3.317 10 30 BGEERN C/C(=N\O)c1csc(-c2ccc(C)cc2)n1 ZINC000584613555 358278151 /nfs/dbraw/zinc/27/81/51/358278151.db2.gz SZIWKICVWKYCMA-NTEUORMPSA-N 0 0 232.308 3.317 10 30 BGEERN N#CCCn1nc(-c2ccccc2)ccc1=S ZINC000584613617 358277887 /nfs/dbraw/zinc/27/78/87/358277887.db2.gz AYZBZCLNIXJWPP-UHFFFAOYSA-N 0 0 241.319 3.193 10 30 BGEERN FC(F)(F)c1cccc(C#CC2CC2)c1 ZINC000584613851 398078142 /nfs/dbraw/zinc/07/81/42/398078142.db2.gz NIWAFUJKRIHNLB-UHFFFAOYSA-N 0 0 210.198 3.467 10 30 BGEERN C=C=C(C(=O)c1ccco1)[Si](C)(C)C ZINC000584613922 398077866 /nfs/dbraw/zinc/07/78/66/398077866.db2.gz RDBMDWYIOKQBSM-UHFFFAOYSA-N 0 0 206.317 3.051 10 30 BGEERN CC(C)(C)[Si](C)(C)C(=O)C#C[Si](C)(C)C ZINC000584613967 398077937 /nfs/dbraw/zinc/07/79/37/398077937.db2.gz REFACYJWPYMLNR-UHFFFAOYSA-N 0 0 240.495 3.484 10 30 BGEERN N#CC1(Sc2ccccn2)CCCCC1 ZINC000584613974 398078074 /nfs/dbraw/zinc/07/80/74/398078074.db2.gz RXQFFVYKVGSBAD-UHFFFAOYSA-N 0 0 218.325 3.400 10 30 BGEERN C=C[C@H](CC(=O)C(F)(F)F)c1ccccc1 ZINC000584613993 398077912 /nfs/dbraw/zinc/07/79/12/398077912.db2.gz UHAKYJWRDFURCM-SECBINFHSA-N 0 0 228.213 3.478 10 30 BGEERN C=C[C@@H](CC(=O)C(F)(F)F)c1ccccc1 ZINC000584613994 398077858 /nfs/dbraw/zinc/07/78/58/398077858.db2.gz UHAKYJWRDFURCM-VIFPVBQESA-N 0 0 228.213 3.478 10 30 BGEERN C=Cc1ccccc1C#CBr ZINC000584614009 398077978 /nfs/dbraw/zinc/07/79/78/398077978.db2.gz VUZJMKLEZPDJGZ-UHFFFAOYSA-N 0 0 207.070 3.034 10 30 BGEERN CC(=O)C1=CSc2ccccc2S1 ZINC000584614066 398077874 /nfs/dbraw/zinc/07/78/74/398077874.db2.gz ZQRLKZNVGCKGFI-UHFFFAOYSA-N 0 0 208.307 3.315 10 30 BGEERN C=CCOc1cc(F)cc(C(F)(F)F)c1 ZINC000584614071 398077968 /nfs/dbraw/zinc/07/79/68/398077968.db2.gz ZZUSZKRRZIRXCA-UHFFFAOYSA-N 0 0 220.165 3.409 10 30 BGEERN C=CCOc1c(F)cc(F)c(F)c1OCC=C ZINC000584614417 358278906 /nfs/dbraw/zinc/27/89/06/358278906.db2.gz KDLOWURVUOLNHH-UHFFFAOYSA-N 0 0 244.212 3.234 10 30 BGEERN C=CCOc1cc(F)c(F)c(OCC=C)c1F ZINC000584614645 358279636 /nfs/dbraw/zinc/27/96/36/358279636.db2.gz BEAZEJYASFVGED-UHFFFAOYSA-N 0 0 244.212 3.234 10 30 BGEERN N#Cc1cc2c(cc1C#N)C1CCC2CC1 ZINC000584615550 411170072 /nfs/dbraw/zinc/17/00/72/411170072.db2.gz NHKKTEUMAAMTNQ-UHFFFAOYSA-N 0 0 208.264 3.185 10 30 BGEERN CN1c2ccccc2Oc2ccc(C#N)cc21 ZINC000584615713 358280573 /nfs/dbraw/zinc/28/05/73/358280573.db2.gz LBBCVVDGXWOOJI-UHFFFAOYSA-N 0 0 222.247 3.432 10 30 BGEERN O=C1c2ccccc2C(=O)C(C2CCC2)=C1Cl ZINC000584615902 358280415 /nfs/dbraw/zinc/28/04/15/358280415.db2.gz SXYXFDSAFFMFJP-UHFFFAOYSA-N 0 0 246.693 3.359 10 30 BGEERN N#Cc1cc2cnccc2nc1-c1ccccc1 ZINC000584616065 358280963 /nfs/dbraw/zinc/28/09/63/358280963.db2.gz YOSZOJULGPHBIJ-UHFFFAOYSA-N 0 0 231.258 3.168 10 30 BGEERN C[Si](C)(C)C#CCCCC#CBr ZINC000584616394 398078518 /nfs/dbraw/zinc/07/85/18/398078518.db2.gz PUNKKKUFDRJLMD-UHFFFAOYSA-N 0 0 243.220 3.393 10 30 BGEERN C=C(C)/C=C/P(=O)(OCC)OCC ZINC000584616418 398078397 /nfs/dbraw/zinc/07/83/97/398078397.db2.gz GHNWEIJMVXIOLW-BQYQJAHWSA-N 0 0 204.206 3.342 10 30 BGEERN FC(F)=C(F)C#Cc1ccccc1F ZINC000584616505 358281545 /nfs/dbraw/zinc/28/15/45/358281545.db2.gz MEZYYIWUEKCZPG-UHFFFAOYSA-N 0 0 200.134 3.255 10 30 BGEERN FC(F)=C(F)C#Cc1ccc(F)cc1 ZINC000584616677 358281402 /nfs/dbraw/zinc/28/14/02/358281402.db2.gz WVSJFTVSETZHCG-UHFFFAOYSA-N 0 0 200.134 3.255 10 30 BGEERN C=CC(=O)CCCc1cccc2[nH]ccc21 ZINC000584617402 358282197 /nfs/dbraw/zinc/28/21/97/358282197.db2.gz VBBWZCJGZDZMCX-UHFFFAOYSA-N 0 0 213.280 3.246 10 30 BGEERN CC(C)Cn1ncc2cc(Cl)cc(CC#N)c21 ZINC000584617603 358282698 /nfs/dbraw/zinc/28/26/98/358282698.db2.gz CSNNEERNDHEKOF-UHFFFAOYSA-N 0 0 247.729 3.412 10 30 BGEERN N#CCc1ccc2c(c1)COc1ccccc1O2 ZINC000584617638 358283030 /nfs/dbraw/zinc/28/30/30/358283030.db2.gz FTPKQUKCEFYNEW-UHFFFAOYSA-N 0 0 237.258 3.437 10 30 BGEERN Cc1cc(C(C)(C)C)c(O)c2c1CC/C2=N\O ZINC000584618344 358284318 /nfs/dbraw/zinc/28/43/18/358284318.db2.gz WBCFVFRJKNULBP-RVDMUPIBSA-N 0 0 233.311 3.123 10 30 BGEERN C=CC[C@](C)(O)Cn1ccc2cc(C)ccc21 ZINC000584618638 358284723 /nfs/dbraw/zinc/28/47/23/358284723.db2.gz KZVRUJDZMGHYHF-HNNXBMFYSA-N 0 0 229.323 3.277 10 30 BGEERN N#Cc1ccc2[nH]c(-c3ccccc3O)cc2c1 ZINC000584619004 358285496 /nfs/dbraw/zinc/28/54/96/358285496.db2.gz XFXOXPUPCMQWGN-UHFFFAOYSA-N 0 0 234.258 3.412 10 30 BGEERN Cc1ccc(-c2ccccc2)n1CCC#N ZINC000584619660 358286028 /nfs/dbraw/zinc/28/60/28/358286028.db2.gz JYXVJUBRJVCHPB-UHFFFAOYSA-N 0 0 210.280 3.377 10 30 BGEERN Cc1ccc(-c2ccccc2)n1CCC=O ZINC000584619733 358286051 /nfs/dbraw/zinc/28/60/51/358286051.db2.gz NGYODWWLXIYQQZ-UHFFFAOYSA-N 0 0 213.280 3.053 10 30 BGEERN COc1ccc(C#CC(F)=C(F)F)cc1 ZINC000584619878 358287056 /nfs/dbraw/zinc/28/70/56/358287056.db2.gz JXRUKSVXAKZLIS-UHFFFAOYSA-N 0 0 212.170 3.124 10 30 BGEERN CCCCCCn1ccc2cnc(C#N)cc21 ZINC000584620273 358287390 /nfs/dbraw/zinc/28/73/90/358287390.db2.gz YURCPOBYASQDFN-UHFFFAOYSA-N 0 0 227.311 3.488 10 30 BGEERN COC(=O)C[C@H](C#N)c1cccc2ccccc21 ZINC000584620519 358287498 /nfs/dbraw/zinc/28/74/98/358287498.db2.gz NZYZZPDCNRXZME-GFCCVEGCSA-N 0 0 239.274 3.010 10 30 BGEERN COC(=O)C[C@@H](C#N)c1cccc2ccccc21 ZINC000584620523 358287722 /nfs/dbraw/zinc/28/77/22/358287722.db2.gz NZYZZPDCNRXZME-LBPRGKRZSA-N 0 0 239.274 3.010 10 30 BGEERN N#C[C@]1(c2ccccc2)CCC(=O)c2ccccc21 ZINC000584620739 358288012 /nfs/dbraw/zinc/28/80/12/358288012.db2.gz YAUIZNPBSFUQLH-KRWDZBQOSA-N 0 0 247.297 3.473 10 30 BGEERN N#C[C@@]1(c2ccccc2)CCC(=O)c2ccccc21 ZINC000584620741 358287980 /nfs/dbraw/zinc/28/79/80/358287980.db2.gz YAUIZNPBSFUQLH-QGZVFWFLSA-N 0 0 247.297 3.473 10 30 BGEERN C=CC[C@@H](Cc1cccc2ccccc21)C(N)=O ZINC000584620771 358288040 /nfs/dbraw/zinc/28/80/40/358288040.db2.gz UQXMBNXPROBBJJ-AWEZNQCLSA-N 0 0 239.318 3.060 10 30 BGEERN C=CC[C@H](Cc1cccc2ccccc21)C(N)=O ZINC000584620772 358288029 /nfs/dbraw/zinc/28/80/29/358288029.db2.gz UQXMBNXPROBBJJ-CQSZACIVSA-N 0 0 239.318 3.060 10 30 BGEERN CCC(=NNc1ccccc1)c1cccnc1 ZINC000584621153 358288753 /nfs/dbraw/zinc/28/87/53/358288753.db2.gz FDJYZYYABZERAJ-VKAVYKQESA-N 0 0 225.295 3.308 10 30 BGEERN Cc1ccnc(/N=C(\Cl)C(F)(F)F)c1 ZINC000584622299 358290210 /nfs/dbraw/zinc/29/02/10/358290210.db2.gz CDJLSKHRRVUREB-AUWJEWJLSA-N 0 0 222.597 3.221 10 30 BGEERN Cc1cccc(/N=C(\Cl)C(F)(F)F)n1 ZINC000584622317 358290165 /nfs/dbraw/zinc/29/01/65/358290165.db2.gz FPVWCHUWIQDVMM-AUWJEWJLSA-N 0 0 222.597 3.221 10 30 BGEERN CSc1ncccc1C#Cc1ccsc1 ZINC000584622347 358290199 /nfs/dbraw/zinc/29/01/99/358290199.db2.gz MMAIFOQIGGBFNP-UHFFFAOYSA-N 0 0 231.345 3.265 10 30 BGEERN Cc1cccnc1/N=C(\Cl)C(F)(F)F ZINC000584622374 358290244 /nfs/dbraw/zinc/29/02/44/358290244.db2.gz PELPZBYULAYTRQ-AUWJEWJLSA-N 0 0 222.597 3.221 10 30 BGEERN Cc1ccc(/N=C(\Cl)C(F)(F)F)nc1 ZINC000584622379 358290567 /nfs/dbraw/zinc/29/05/67/358290567.db2.gz QFHWYAKEYKIDAD-AUWJEWJLSA-N 0 0 222.597 3.221 10 30 BGEERN Cc1ccc(SC2=CCCC2=O)cc1 ZINC000584622486 358290724 /nfs/dbraw/zinc/29/07/24/358290724.db2.gz YJNSVCFBJKSNQT-UHFFFAOYSA-N 0 0 204.294 3.334 10 30 BGEERN C=C(C)CC(F)(F)[C@H](O)c1ccccc1 ZINC000584622632 358290695 /nfs/dbraw/zinc/29/06/95/358290695.db2.gz NLSAPIALHCDJEP-LLVKDONJSA-N 0 0 212.239 3.322 10 30 BGEERN C=C(C)CC(F)(F)[C@@H](O)c1ccccc1 ZINC000584622634 358290524 /nfs/dbraw/zinc/29/05/24/358290524.db2.gz NLSAPIALHCDJEP-NSHDSACASA-N 0 0 212.239 3.322 10 30 BGEERN O=C1C=C[C@@H]([C@H]2CCC3=CC(=O)CC[C@H]3C2)CC1 ZINC000584622751 358290709 /nfs/dbraw/zinc/29/07/09/358290709.db2.gz AEFQNCHWRONTDF-AGIUHOORSA-N 0 0 244.334 3.227 10 30 BGEERN O=C1C=C[C@H]([C@H]2CCC3=CC(=O)CC[C@H]3C2)CC1 ZINC000584622752 358290836 /nfs/dbraw/zinc/29/08/36/358290836.db2.gz AEFQNCHWRONTDF-AVGNSLFASA-N 0 0 244.334 3.227 10 30 BGEERN O=C1C=C[C@@H]([C@H]2CCC3=CC(=O)CC[C@@H]3C2)CC1 ZINC000584622753 358290732 /nfs/dbraw/zinc/29/07/32/358290732.db2.gz AEFQNCHWRONTDF-FRRDWIJNSA-N 0 0 244.334 3.227 10 30 BGEERN O=C1C=C[C@H]([C@H]2CCC3=CC(=O)CC[C@@H]3C2)CC1 ZINC000584622754 358290751 /nfs/dbraw/zinc/29/07/51/358290751.db2.gz AEFQNCHWRONTDF-RWMBFGLXSA-N 0 0 244.334 3.227 10 30 BGEERN O=C1CC[C@H]([C@H]2CCC3=CC(=O)CC[C@H]3C2)C1 ZINC000584622847 358290571 /nfs/dbraw/zinc/29/05/71/358290571.db2.gz UKXCLYHDMMQTNT-GVXVVHGQSA-N 0 0 232.323 3.061 10 30 BGEERN N#CC(C#N)c1cc2sccc2s1 ZINC000584623198 398079160 /nfs/dbraw/zinc/07/91/60/398079160.db2.gz IVTDDNHJWRAHRU-UHFFFAOYSA-N 0 0 204.279 3.094 10 30 BGEERN CSc1ccc(C(F)(F)F)c(CC#N)c1 ZINC000584623228 398079147 /nfs/dbraw/zinc/07/91/47/398079147.db2.gz BFKFFDJWASIBGH-UHFFFAOYSA-N 0 0 231.242 3.493 10 30 BGEERN O=C1c2cccc3c2[C@H](C/C1=N/O)c1ccccc1-3 ZINC000584623276 398079079 /nfs/dbraw/zinc/07/90/79/398079079.db2.gz OIWZNCSSLBUZFQ-CLBVAXQTSA-N 0 0 249.269 3.216 10 30 BGEERN O=C1c2cccc3c2[C@@H](C/C1=N/O)c1ccccc1-3 ZINC000584623280 398078950 /nfs/dbraw/zinc/07/89/50/398078950.db2.gz OIWZNCSSLBUZFQ-FSLWVPIDSA-N 0 0 249.269 3.216 10 30 BGEERN N#Cc1c(Cl)nccc1[C@@H]1C=CCCC1 ZINC000584624609 358293134 /nfs/dbraw/zinc/29/31/34/358293134.db2.gz LUMPTDIWORIYAT-SECBINFHSA-N 0 0 218.687 3.430 10 30 BGEERN N#Cc1c(Cl)nccc1[C@H]1C=CCCC1 ZINC000584624610 358293133 /nfs/dbraw/zinc/29/31/33/358293133.db2.gz LUMPTDIWORIYAT-VIFPVBQESA-N 0 0 218.687 3.430 10 30 BGEERN C[Si](C)(C)C#Cc1ccc(O)c(Cl)c1 ZINC000584624632 358293123 /nfs/dbraw/zinc/29/31/23/358293123.db2.gz WZOZEMYDRCYWIM-UHFFFAOYSA-N 0 0 224.763 3.275 10 30 BGEERN Cc1ccc(F)cc1C1CC(=O)CC(=O)C1 ZINC000584624633 358293095 /nfs/dbraw/zinc/29/30/95/358293095.db2.gz AJOREPMVUXVBIN-SECBINFHSA-N 0 0 220.243 3.023 10 30 BGEERN Cc1ccc(F)cc1C1CC(=O)CC(=O)C1 ZINC000584624635 358293100 /nfs/dbraw/zinc/29/31/00/358293100.db2.gz AJOREPMVUXVBIN-VIFPVBQESA-N 0 0 220.243 3.023 10 30 BGEERN CCC[C@@](C)(C#N)OP(=O)(OCC)OCC ZINC000584624686 358293130 /nfs/dbraw/zinc/29/31/30/358293130.db2.gz FODMBEHODUWNLW-JTQLQIEISA-N 0 0 249.247 3.266 10 30 BGEERN CCC[C@](C)(C#N)OP(=O)(OCC)OCC ZINC000584624690 358293085 /nfs/dbraw/zinc/29/30/85/358293085.db2.gz FODMBEHODUWNLW-SNVBAGLBSA-N 0 0 249.247 3.266 10 30 BGEERN N#C[C@@H](Cc1ccccc1)CC(F)(F)F ZINC000584624734 411170518 /nfs/dbraw/zinc/17/05/18/411170518.db2.gz LMOSCPQJYYUEOY-JTQLQIEISA-N 0 0 213.202 3.321 10 30 BGEERN N#C[C@H](Cc1ccccc1)CC(F)(F)F ZINC000584624735 411170539 /nfs/dbraw/zinc/17/05/39/411170539.db2.gz LMOSCPQJYYUEOY-SNVBAGLBSA-N 0 0 213.202 3.321 10 30 BGEERN CC(C)COC1=C(CC2CC2)C(=O)CC1 ZINC000584625295 358293984 /nfs/dbraw/zinc/29/39/84/358293984.db2.gz QTKNJOZLTXJEPV-UHFFFAOYSA-N 0 0 208.301 3.076 10 30 BGEERN Cc1ccc(C2(CC#N)CCOCC2)cc1F ZINC000584625636 358294794 /nfs/dbraw/zinc/29/47/94/358294794.db2.gz OCYFXFNZWIYSPF-UHFFFAOYSA-N 0 0 233.286 3.096 10 30 BGEERN C=C[C@](C)(O)c1ccc2c(c1)C(C)(C)CCO2 ZINC000584626184 387503798 /nfs/dbraw/zinc/50/37/98/387503798.db2.gz FOQMSFOIXRBDKM-HNNXBMFYSA-N 0 0 232.323 3.140 10 30 BGEERN C=C[C@@](C)(O)c1ccc2c(c1)C(C)(C)CCO2 ZINC000584626189 387503885 /nfs/dbraw/zinc/50/38/85/387503885.db2.gz FOQMSFOIXRBDKM-OAHLLOKOSA-N 0 0 232.323 3.140 10 30 BGEERN CCOCC1=Cc2cc(C#N)ccc2OC1(C)C ZINC000584626294 358295726 /nfs/dbraw/zinc/29/57/26/358295726.db2.gz PLLAKTSQCZAATG-UHFFFAOYSA-N 0 0 243.306 3.149 10 30 BGEERN N#CCC(=O)c1cc(F)c2ccccc2c1 ZINC000584626817 358296297 /nfs/dbraw/zinc/29/62/97/358296297.db2.gz SHXXPFQSWRJDRF-UHFFFAOYSA-N 0 0 213.211 3.075 10 30 BGEERN C=C(C)C(=O)OCC[C@@H](C)c1ccccc1 ZINC000584627562 358297310 /nfs/dbraw/zinc/29/73/10/358297310.db2.gz PKATXQVDZMHSSL-GFCCVEGCSA-N 0 0 218.296 3.300 10 30 BGEERN C=C(C)C(=O)OCC[C@H](C)c1ccccc1 ZINC000584627563 358297076 /nfs/dbraw/zinc/29/70/76/358297076.db2.gz PKATXQVDZMHSSL-LBPRGKRZSA-N 0 0 218.296 3.300 10 30 BGEERN N#Cc1ncccc1CCc1ccc(F)c(F)c1 ZINC000584628498 358297938 /nfs/dbraw/zinc/29/79/38/358297938.db2.gz KLYAAXXYEMIKOE-UHFFFAOYSA-N 0 0 244.244 3.017 10 30 BGEERN Cc1cccc(CCc2cccnc2C#N)c1 ZINC000584628518 358297963 /nfs/dbraw/zinc/29/79/63/358297963.db2.gz LEQHHXFKCMGSHI-UHFFFAOYSA-N 0 0 222.291 3.047 10 30 BGEERN N#Cc1cc(OC2CCC3(CC3)CC2)ccn1 ZINC000584628659 358298202 /nfs/dbraw/zinc/29/82/02/358298202.db2.gz LZHLZAZTMAYYEJ-UHFFFAOYSA-N 0 0 228.295 3.055 10 30 BGEERN C=C(SCc1ccccc1)C(C)(C)O ZINC000584629611 358299004 /nfs/dbraw/zinc/29/90/04/358299004.db2.gz KDZMYTWSPDVWRP-UHFFFAOYSA-N 0 0 208.326 3.204 10 30 BGEERN CO/N=C(\C)c1c(C#N)sc2ccccc21 ZINC000584630145 358299496 /nfs/dbraw/zinc/29/94/96/358299496.db2.gz MOUCQHSOTQMHOI-RIYZIHGNSA-N 0 0 230.292 3.143 10 30 BGEERN O=C1C=C(OCCC(F)=C(F)F)CCC1 ZINC000584630199 358299684 /nfs/dbraw/zinc/29/96/84/358299684.db2.gz RRZLRHYYVOZKBI-UHFFFAOYSA-N 0 0 220.190 3.108 10 30 BGEERN CCC1(CCC#N)SCCCS1 ZINC000584630547 358300430 /nfs/dbraw/zinc/30/04/30/358300430.db2.gz SLECPNRDYJTARA-UHFFFAOYSA-N 0 0 201.360 3.267 10 30 BGEERN CCCCCCC[C@H]1OC(=O)C(F)=C1F ZINC000584630705 358300788 /nfs/dbraw/zinc/30/07/88/358300788.db2.gz OFCOFDBMNGWIRH-MRVPVSSYSA-N 0 0 218.243 3.423 10 30 BGEERN CCCCCCC[C@@H]1OC(=O)C(F)=C1F ZINC000584630706 358301094 /nfs/dbraw/zinc/30/10/94/358301094.db2.gz OFCOFDBMNGWIRH-QMMMGPOBSA-N 0 0 218.243 3.423 10 30 BGEERN CSc1cccnc1C#Cc1ccsc1 ZINC000584630736 358301275 /nfs/dbraw/zinc/30/12/75/358301275.db2.gz BGFNAHYCJXSOSV-UHFFFAOYSA-N 0 0 231.345 3.265 10 30 BGEERN N#Cc1oc2ccccc2c1Br ZINC000584631141 358270561 /nfs/dbraw/zinc/27/05/61/358270561.db2.gz BQVKVMBEJWOXMP-UHFFFAOYSA-N 0 0 222.041 3.067 10 30 BGEERN COc1ccc([C@@]2(C#N)CC=CCC2)cc1OC ZINC000584631175 358282404 /nfs/dbraw/zinc/28/24/04/358282404.db2.gz BHUMFBCUYAGRHT-HNNXBMFYSA-N 0 0 243.306 3.205 10 30 BGEERN COc1ccc([C@]2(C#N)CC=CCC2)cc1OC ZINC000584631177 358282187 /nfs/dbraw/zinc/28/21/87/358282187.db2.gz BHUMFBCUYAGRHT-OAHLLOKOSA-N 0 0 243.306 3.205 10 30 BGEERN C=C[C@](C)(CCC(C)C)OC(=O)OC ZINC000584631320 358285281 /nfs/dbraw/zinc/28/52/81/358285281.db2.gz PQSKGIJVZWHVTK-LLVKDONJSA-N 0 0 200.278 3.150 10 30 BGEERN C=C[C@@](C)(CCC(C)C)OC(=O)OC ZINC000584631322 358285501 /nfs/dbraw/zinc/28/55/01/358285501.db2.gz PQSKGIJVZWHVTK-NSHDSACASA-N 0 0 200.278 3.150 10 30 BGEERN Clc1cccnc1C#Cc1ccccc1 ZINC000584631345 358287082 /nfs/dbraw/zinc/28/70/82/358287082.db2.gz MMGJQTMNUMPORQ-UHFFFAOYSA-N 0 0 213.667 3.135 10 30 BGEERN N#CCC(=O)c1cccc(SC(F)(F)F)c1 ZINC000584631623 358314071 /nfs/dbraw/zinc/31/40/71/358314071.db2.gz FBCVGFUTNJCPEI-UHFFFAOYSA-N 0 0 245.225 3.395 10 30 BGEERN N#Cc1ccc2c(c1)sc1c2CCC[C@H]1C=O ZINC000584632031 358314791 /nfs/dbraw/zinc/31/47/91/358314791.db2.gz FVOMIKUVWOWJFS-JTQLQIEISA-N 0 0 241.315 3.392 10 30 BGEERN N#Cc1ccc2c(c1)sc1c2CCC[C@@H]1C=O ZINC000584632038 358314827 /nfs/dbraw/zinc/31/48/27/358314827.db2.gz FVOMIKUVWOWJFS-SNVBAGLBSA-N 0 0 241.315 3.392 10 30 BGEERN CCO/C=C(\CC)C(=O)C(F)(F)C(F)(F)F ZINC000584632361 358117558 /nfs/dbraw/zinc/11/75/58/358117558.db2.gz AWDQYVIKQHODFR-AATRIKPKSA-N 0 0 246.175 3.084 10 30 BGEERN CCO/C=C(/CC)C(=O)C(F)(F)C(F)(F)F ZINC000584632364 358314706 /nfs/dbraw/zinc/31/47/06/358314706.db2.gz AWDQYVIKQHODFR-WAYWQWQTSA-N 0 0 246.175 3.084 10 30 BGEERN N#Cc1ccc2c(c1)sc1c2CCC[C@H]1CO ZINC000584632594 358315209 /nfs/dbraw/zinc/31/52/09/358315209.db2.gz YKMBXORMUYLJBV-JTQLQIEISA-N 0 0 243.331 3.185 10 30 BGEERN N#Cc1ccc2c(c1)sc1c2CCC[C@@H]1CO ZINC000584632602 358315650 /nfs/dbraw/zinc/31/56/50/358315650.db2.gz YKMBXORMUYLJBV-SNVBAGLBSA-N 0 0 243.331 3.185 10 30 BGEERN Cc1ccc(N)cc1-c1ccc(C#N)c(Cl)n1 ZINC000584632823 358316226 /nfs/dbraw/zinc/31/62/26/358316226.db2.gz KWGJXXYTHDBVFD-UHFFFAOYSA-N 0 0 243.697 3.164 10 30 BGEERN Cc1ccc(N)cc1-c1cnc(Cl)c(C#N)c1 ZINC000584633482 358317112 /nfs/dbraw/zinc/31/71/12/358317112.db2.gz MGLACNUJBDNVMB-UHFFFAOYSA-N 0 0 243.697 3.164 10 30 BGEERN C=CC[C@H](c1ccccc1)[C@@H](O)c1cccnc1 ZINC000584633775 358317560 /nfs/dbraw/zinc/31/75/60/358317560.db2.gz MJDSRBUWHLMVDI-CVEARBPZSA-N 0 0 239.318 3.475 10 30 BGEERN C=CC[C@@H](c1ccccc1)[C@@H](O)c1cccnc1 ZINC000584633776 358317863 /nfs/dbraw/zinc/31/78/63/358317863.db2.gz MJDSRBUWHLMVDI-HOTGVXAUSA-N 0 0 239.318 3.475 10 30 BGEERN C=CC[C@H](c1ccccc1)[C@H](O)c1cccnc1 ZINC000584633777 358317672 /nfs/dbraw/zinc/31/76/72/358317672.db2.gz MJDSRBUWHLMVDI-HZPDHXFCSA-N 0 0 239.318 3.475 10 30 BGEERN C=CC[C@@H](c1ccccc1)[C@H](O)c1cccnc1 ZINC000584633778 358317518 /nfs/dbraw/zinc/31/75/18/358317518.db2.gz MJDSRBUWHLMVDI-JKSUJKDBSA-N 0 0 239.318 3.475 10 30 BGEERN C#Cc1cscc1-c1cscc1C#C ZINC000584634530 358318459 /nfs/dbraw/zinc/31/84/59/358318459.db2.gz KJONBNAYGWDLEI-UHFFFAOYSA-N 0 0 214.314 3.439 10 30 BGEERN N#Cc1ccc(OCc2ccsc2)cc1C#N ZINC000584634551 385677832 /nfs/dbraw/zinc/67/78/32/385677832.db2.gz LEVDDNWPBMPRJQ-UHFFFAOYSA-N 0 0 240.287 3.070 10 30 BGEERN C=CCOc1cc(=O)oc2ccc(Cl)cc12 ZINC000584634603 358318862 /nfs/dbraw/zinc/31/88/62/358318862.db2.gz PZZMFEVZYZAKDG-UHFFFAOYSA-N 0 0 236.654 3.011 10 30 BGEERN N#C[C@H](COc1ccccc1)CC(F)(F)F ZINC000584634607 358318872 /nfs/dbraw/zinc/31/88/72/358318872.db2.gz OMMGPPYVUHMANO-SECBINFHSA-N 0 0 229.201 3.158 10 30 BGEERN N#C[C@@H](COc1ccccc1)CC(F)(F)F ZINC000584634610 358318837 /nfs/dbraw/zinc/31/88/37/358318837.db2.gz OMMGPPYVUHMANO-VIFPVBQESA-N 0 0 229.201 3.158 10 30 BGEERN COc1ccc([C@@H](C#N)CC(F)(F)F)cc1 ZINC000584634700 358318841 /nfs/dbraw/zinc/31/88/41/358318841.db2.gz UZLKNNHTHGLXAV-SECBINFHSA-N 0 0 229.201 3.255 10 30 BGEERN COc1ccc([C@H](C#N)CC(F)(F)F)cc1 ZINC000584634701 358318894 /nfs/dbraw/zinc/31/88/94/358318894.db2.gz UZLKNNHTHGLXAV-VIFPVBQESA-N 0 0 229.201 3.255 10 30 BGEERN C/C(=N\O)c1cccc(C(F)(F)F)c1C ZINC000584635058 387506595 /nfs/dbraw/zinc/50/65/95/387506595.db2.gz KUMPPKYTKVRGBP-VGOFMYFVSA-N 0 0 217.190 3.212 10 30 BGEERN C#Cc1cc(Br)ccc1C=C ZINC000584635543 358319480 /nfs/dbraw/zinc/31/94/80/358319480.db2.gz ZXAOLZYMPIQYJZ-UHFFFAOYSA-N 0 0 207.070 3.073 10 30 BGEERN N#Cc1ccc(Cl)cc1-c1ccccn1 ZINC000584635557 358319325 /nfs/dbraw/zinc/31/93/25/358319325.db2.gz FWMPVWQZMSXONS-UHFFFAOYSA-N 0 0 214.655 3.274 10 30 BGEERN Fc1cccc(C#Cc2cc(Cl)ccn2)c1 ZINC000584635573 358319495 /nfs/dbraw/zinc/31/94/95/358319495.db2.gz LGUTXPVYSCQLTP-UHFFFAOYSA-N 0 0 231.657 3.274 10 30 BGEERN CSCCCCOc1ccc(C#N)cc1 ZINC000584635638 358320113 /nfs/dbraw/zinc/32/01/13/358320113.db2.gz FJBVULWLNOYOPV-UHFFFAOYSA-N 0 0 221.325 3.080 10 30 BGEERN CC(=O)/C=C/N(C)c1cccc(C(F)(F)F)c1 ZINC000584635714 358320006 /nfs/dbraw/zinc/32/00/06/358320006.db2.gz HLIXYYMYNXXHSP-VOTSOKGWSA-N 0 0 243.228 3.244 10 30 BGEERN CCC(=O)C(=Cc1cccs1)C(=O)CC ZINC000584635727 358320017 /nfs/dbraw/zinc/32/00/17/358320017.db2.gz KCCFCSUZNBWKRB-UHFFFAOYSA-N 0 0 222.309 3.090 10 30 BGEERN C=CC[C@@H](OCC)c1cccc([N+](=O)[O-])c1 ZINC000584635873 358319912 /nfs/dbraw/zinc/31/99/12/358319912.db2.gz IVXSMSXHVDNPMP-GFCCVEGCSA-N 0 0 221.256 3.249 10 30 BGEERN C=CC[C@H](OCC)c1cccc([N+](=O)[O-])c1 ZINC000584635877 358320108 /nfs/dbraw/zinc/32/01/08/358320108.db2.gz IVXSMSXHVDNPMP-LBPRGKRZSA-N 0 0 221.256 3.249 10 30 BGEERN Cc1ccc(/N=C2\OC[C@@H](C)S2)cc1 ZINC000584636000 358320417 /nfs/dbraw/zinc/32/04/17/358320417.db2.gz JBXOARNHPCWCGS-JFJDQEMCSA-N 0 0 207.298 3.134 10 30 BGEERN Cc1ccc(/N=C2\OC[C@H](C)S2)cc1 ZINC000584636001 358320376 /nfs/dbraw/zinc/32/03/76/358320376.db2.gz JBXOARNHPCWCGS-QZOQKNACSA-N 0 0 207.298 3.134 10 30 BGEERN Cc1ccc(/N=C2/O[C@@H](C)CS2)cc1 ZINC000584636073 358320338 /nfs/dbraw/zinc/32/03/38/358320338.db2.gz VZYVFDRMOSDCMB-ASGQQMQCSA-N 0 0 207.298 3.134 10 30 BGEERN Cc1ccc(/N=C2/O[C@H](C)CS2)cc1 ZINC000584636074 358320309 /nfs/dbraw/zinc/32/03/09/358320309.db2.gz VZYVFDRMOSDCMB-NPAAXYOMSA-N 0 0 207.298 3.134 10 30 BGEERN Oc1ccc2c(c1)CCN1C=CCc3cccc-2c31 ZINC000584636076 358320498 /nfs/dbraw/zinc/32/04/98/358320498.db2.gz SCRVRCKATYFMBK-UHFFFAOYSA-N 0 0 249.313 3.249 10 30 BGEERN CCCc1ccc(C#CBr)cc1 ZINC000584636102 358320529 /nfs/dbraw/zinc/32/05/29/358320529.db2.gz WVJFERBPZUXOQC-UHFFFAOYSA-N 0 0 223.113 3.343 10 30 BGEERN CCn1c2ccccc2c2c1CCC/C2=N/O ZINC000584636381 358321230 /nfs/dbraw/zinc/32/12/30/358321230.db2.gz UHMHTLAZHIGTLI-PTNGSMBKSA-N 0 0 228.295 3.176 10 30 BGEERN N#Cc1ccc(Cc2ccc(C#N)cc2)s1 ZINC000584636630 358320944 /nfs/dbraw/zinc/32/09/44/358320944.db2.gz SFSXRSCQIHEISI-UHFFFAOYSA-N 0 0 224.288 3.082 10 30 BGEERN C=C[C@@](O)(c1ccncc1)c1ccc(Cl)cc1 ZINC000584636796 358321662 /nfs/dbraw/zinc/32/16/62/358321662.db2.gz DEQBKMHDNMHICR-AWEZNQCLSA-N 0 0 245.709 3.157 10 30 BGEERN C=C[C@](O)(c1ccncc1)c1ccc(Cl)cc1 ZINC000584636797 358321698 /nfs/dbraw/zinc/32/16/98/358321698.db2.gz DEQBKMHDNMHICR-CQSZACIVSA-N 0 0 245.709 3.157 10 30 BGEERN Cc1cncc(Oc2ccc(F)cc2)c1C#N ZINC000584636872 358321651 /nfs/dbraw/zinc/32/16/51/358321651.db2.gz WIKZMAPLFKWVSH-UHFFFAOYSA-N 0 0 228.226 3.193 10 30 BGEERN C=C(CC(F)(F)F)c1ccc2c(c1)OCO2 ZINC000584637133 358322412 /nfs/dbraw/zinc/32/24/12/358322412.db2.gz FJSMIGRVSBVITC-UHFFFAOYSA-N 0 0 230.185 3.381 10 30 BGEERN C/C(Cc1ccccc1)=N\Cc1ccncc1 ZINC000584637261 358322786 /nfs/dbraw/zinc/32/27/86/358322786.db2.gz NLOXAHJMHIXVJS-GHRIWEEISA-N 0 0 224.307 3.285 10 30 BGEERN Oc1cc2c(cc1/C=N/c1ccccc1)OCC2 ZINC000584637716 358323591 /nfs/dbraw/zinc/32/35/91/358323591.db2.gz JLEUNZSQETUSGD-MHWRWJLKSA-N 0 0 239.274 3.078 10 30 BGEERN COc1ccc2c(c1OC)CCCC[C@H]2C#N ZINC000584638073 358323456 /nfs/dbraw/zinc/32/34/56/358323456.db2.gz NAYLWQUFVQSRPT-JTQLQIEISA-N 0 0 231.295 3.037 10 30 BGEERN COc1ccc2c(c1OC)CCCC[C@@H]2C#N ZINC000584638074 358323643 /nfs/dbraw/zinc/32/36/43/358323643.db2.gz NAYLWQUFVQSRPT-SNVBAGLBSA-N 0 0 231.295 3.037 10 30 BGEERN CC(C)c1ccc2c(c1)C(=O)/C(=N/O)CCC2 ZINC000584638280 358324136 /nfs/dbraw/zinc/32/41/36/358324136.db2.gz KQEKZYSHJKARQE-FYWRMAATSA-N 0 0 231.295 3.159 10 30 BGEERN CC1(C)OC(C)(C)c2cc(C#N)ccc21 ZINC000584638941 358324593 /nfs/dbraw/zinc/32/45/93/358324593.db2.gz YRNHPJQVESMUKV-UHFFFAOYSA-N 0 0 201.269 3.059 10 30 BGEERN N#CCCCC#Cc1ccccc1Br ZINC000584639553 490181578 /nfs/dbraw/zinc/18/15/78/490181578.db2.gz AUHQPONTISOTAG-UHFFFAOYSA-N 0 0 248.123 3.494 10 30 BGEERN Cc1cnc(Cl)c2cc(F)c(C#N)cc12 ZINC000584639723 358325609 /nfs/dbraw/zinc/32/56/09/358325609.db2.gz BJQFZWQAIDECGM-UHFFFAOYSA-N 0 0 220.634 3.207 10 30 BGEERN Cc1cccc([N+](=O)[O-])c1C#C[Si](C)(C)C ZINC000584639740 358325740 /nfs/dbraw/zinc/32/57/40/358325740.db2.gz GQCIXIWIEDNYHU-UHFFFAOYSA-N 0 0 233.343 3.132 10 30 BGEERN Cc1cc2cc(C#N)c(F)cc2c(Cl)n1 ZINC000584639820 358325604 /nfs/dbraw/zinc/32/56/04/358325604.db2.gz VPWUUHOOASMTRM-UHFFFAOYSA-N 0 0 220.634 3.207 10 30 BGEERN CSc1c(O)ccc2cc(C#N)ccc21 ZINC000584640084 358325834 /nfs/dbraw/zinc/32/58/34/358325834.db2.gz MYFDKZSZPOULKV-UHFFFAOYSA-N 0 0 215.277 3.139 10 30 BGEERN CCOc1cc2c(Cl)ccnc2cc1C#N ZINC000584640457 358326686 /nfs/dbraw/zinc/32/66/86/358326686.db2.gz KUTCEENANKZBNR-UHFFFAOYSA-N 0 0 232.670 3.159 10 30 BGEERN N#Cc1cnc2c(c1)c1ccccc1n2C(F)F ZINC000584640631 358326858 /nfs/dbraw/zinc/32/68/58/358326858.db2.gz KHQZPCWRNAZBNV-UHFFFAOYSA-N 0 0 243.216 3.456 10 30 BGEERN CC(C)(C)OC(=O)/N=C/c1cccc(F)c1 ZINC000584642767 358127938 /nfs/dbraw/zinc/12/79/38/358127938.db2.gz YGDNSSCNQOGZQX-RIYZIHGNSA-N 0 0 223.247 3.180 10 30 BGEERN Oc1cc(Cl)ccc1/N=C/c1ccccn1 ZINC000584643264 358328544 /nfs/dbraw/zinc/32/85/44/358328544.db2.gz AFMVVXCFDXJKCY-OVCLIPMQSA-N 0 0 232.670 3.191 10 30 BGEERN C#CCNCc1c(Cl)cccc1C(F)(F)F ZINC000584643631 358328523 /nfs/dbraw/zinc/32/85/23/358328523.db2.gz DGTDNPXGTROJEM-UHFFFAOYSA-N 0 0 247.647 3.082 10 30 BGEERN CN(C)c1ccc(C#CSC(F)(F)F)cc1 ZINC000584643684 358328382 /nfs/dbraw/zinc/32/83/82/358328382.db2.gz GQBULSWJIPFVIM-UHFFFAOYSA-N 0 0 245.269 3.315 10 30 BGEERN CC1(C)C[C@H](c2ccc(C#N)c(F)c2)CC1=O ZINC000584644568 358329835 /nfs/dbraw/zinc/32/98/35/358329835.db2.gz CGVOPBOEDMHJJF-LLVKDONJSA-N 0 0 231.270 3.170 10 30 BGEERN CC1(C)C[C@@H](c2ccc(C#N)c(F)c2)CC1=O ZINC000584644569 358329700 /nfs/dbraw/zinc/32/97/00/358329700.db2.gz CGVOPBOEDMHJJF-NSHDSACASA-N 0 0 231.270 3.170 10 30 BGEERN CC1(C)C[C@H](c2cccc(C#N)c2)CC1=O ZINC000584644621 358329917 /nfs/dbraw/zinc/32/99/17/358329917.db2.gz KYIIDGVCEZRTEP-GFCCVEGCSA-N 0 0 213.280 3.031 10 30 BGEERN CC1(C)C[C@@H](c2cccc(C#N)c2)CC1=O ZINC000584644622 358329948 /nfs/dbraw/zinc/32/99/48/358329948.db2.gz KYIIDGVCEZRTEP-LBPRGKRZSA-N 0 0 213.280 3.031 10 30 BGEERN CN(C)/C=C1\C(=O)CC[C@@H]1c1ccc(Cl)cc1 ZINC000584644631 358329664 /nfs/dbraw/zinc/32/96/64/358329664.db2.gz MRBXKZPGCOKQQP-FNWMBBJUSA-N 0 0 249.741 3.232 10 30 BGEERN CN(C)/C=C1\C(=O)CC[C@H]1c1ccc(Cl)cc1 ZINC000584644632 358329728 /nfs/dbraw/zinc/32/97/28/358329728.db2.gz MRBXKZPGCOKQQP-VWLVURMCSA-N 0 0 249.741 3.232 10 30 BGEERN C=C[C@](C)(SC(=O)NC)c1cccc(F)c1 ZINC000584646774 358331576 /nfs/dbraw/zinc/33/15/76/358331576.db2.gz BVYXNOUHNWYVIO-LBPRGKRZSA-N 0 0 239.315 3.300 10 30 BGEERN C=C[C@](C)(SC(=O)NC)c1ccccc1 ZINC000584646796 358331656 /nfs/dbraw/zinc/33/16/56/358331656.db2.gz ISFKKOSZVWWSII-LBPRGKRZSA-N 0 0 221.325 3.160 10 30 BGEERN C=C[C@](C)(SC(=O)NC)c1ccc(F)cc1 ZINC000584646802 358331519 /nfs/dbraw/zinc/33/15/19/358331519.db2.gz KBIIYTPOQUPSTI-LBPRGKRZSA-N 0 0 239.315 3.300 10 30 BGEERN N#C[C@H](CC1CC1)c1ccc(C(F)F)nc1 ZINC000584647130 358331572 /nfs/dbraw/zinc/33/15/72/358331572.db2.gz IJINMVIWKBFGRL-JTQLQIEISA-N 0 0 222.238 3.426 10 30 BGEERN N#C[C@@H](CC1CC1)c1ccc(C(F)F)nc1 ZINC000584647132 358331631 /nfs/dbraw/zinc/33/16/31/358331631.db2.gz IJINMVIWKBFGRL-SNVBAGLBSA-N 0 0 222.238 3.426 10 30 BGEERN Cc1ccc([C@@H](C#N)CC2CC2)c(C)n1 ZINC000584647139 358331768 /nfs/dbraw/zinc/33/17/68/358331768.db2.gz IKNDTQVRHTTZFP-GFCCVEGCSA-N 0 0 200.285 3.106 10 30 BGEERN Cc1ccc([C@H](C#N)CC2CC2)c(C)n1 ZINC000584647140 358331486 /nfs/dbraw/zinc/33/14/86/358331486.db2.gz IKNDTQVRHTTZFP-LBPRGKRZSA-N 0 0 200.285 3.106 10 30 BGEERN C#C[C@@](C)(CCC[C@@H](C)CC)OC(C)=O ZINC000584647153 358331534 /nfs/dbraw/zinc/33/15/34/358331534.db2.gz KJWIJYDMNIPWNT-AAEUAGOBSA-N 0 0 210.317 3.158 10 30 BGEERN C#C[C@@](C)(CCC[C@H](C)CC)OC(C)=O ZINC000584647155 358331744 /nfs/dbraw/zinc/33/17/44/358331744.db2.gz KJWIJYDMNIPWNT-YPMHNXCESA-N 0 0 210.317 3.158 10 30 BGEERN C#C[C@@](C)(CC[C@H](C)C(C)C)OC(C)=O ZINC000584647197 358332193 /nfs/dbraw/zinc/33/21/93/358332193.db2.gz LQLFNCGFHBBMLW-AAEUAGOBSA-N 0 0 210.317 3.014 10 30 BGEERN C#C[C@@](C)(CC[C@@H](C)C(C)C)OC(C)=O ZINC000584647202 358332082 /nfs/dbraw/zinc/33/20/82/358332082.db2.gz LQLFNCGFHBBMLW-YPMHNXCESA-N 0 0 210.317 3.014 10 30 BGEERN C=C1SC(=NCC)Nc2ccccc21 ZINC000584647456 358301773 /nfs/dbraw/zinc/30/17/73/358301773.db2.gz JYJGHXYCPPBSMF-UHFFFAOYSA-N 0 0 204.298 3.192 10 30 BGEERN CCCCSC(=O)c1cccc(C#N)c1 ZINC000584647525 358301629 /nfs/dbraw/zinc/30/16/29/358301629.db2.gz LGBIUEDUZPFMEG-UHFFFAOYSA-N 0 0 219.309 3.232 10 30 BGEERN N#C[C@@H](CC1CC1)c1cncc(Cl)c1 ZINC000584647548 358302168 /nfs/dbraw/zinc/30/21/68/358302168.db2.gz YJOYXVICRSOIMP-SECBINFHSA-N 0 0 206.676 3.142 10 30 BGEERN N#C[C@H](CC1CC1)c1cncc(Cl)c1 ZINC000584647551 358302243 /nfs/dbraw/zinc/30/22/43/358302243.db2.gz YJOYXVICRSOIMP-VIFPVBQESA-N 0 0 206.676 3.142 10 30 BGEERN CO/N=C(\C)c1ccc(-c2ccccc2N)cc1 ZINC000584648006 358302854 /nfs/dbraw/zinc/30/28/54/358302854.db2.gz TVEZUWSKNJOMRP-GZTJUZNOSA-N 0 0 240.306 3.306 10 30 BGEERN CCO/N=C/c1ccc(-c2ccccc2N)cc1 ZINC000584648058 358302885 /nfs/dbraw/zinc/30/28/85/358302885.db2.gz WUILTQGICRLMFR-GZTJUZNOSA-N 0 0 240.306 3.306 10 30 BGEERN C=CCC(C)(C)CSc1ncccn1 ZINC000584648730 358303294 /nfs/dbraw/zinc/30/32/94/358303294.db2.gz MYXXRSVHFZYSFI-UHFFFAOYSA-N 0 0 208.330 3.171 10 30 BGEERN CC(C)N=Nc1nc(-c2ccco2)cs1 ZINC000584649274 358304052 /nfs/dbraw/zinc/30/40/52/358304052.db2.gz HTSUONPPFPPHAS-UHFFFAOYSA-N 0 0 221.285 3.211 10 30 BGEERN C[C@@H](Cc1ccccc1)/N=C/c1ccccc1O ZINC000584650298 358305026 /nfs/dbraw/zinc/30/50/26/358305026.db2.gz AFTJNTHNHOFWCO-VLURKWGBSA-N 0 0 239.318 3.442 10 30 BGEERN O/N=C1\CCC2(C1)C1CC3CC(C1)CC2C3 ZINC000584650427 358305024 /nfs/dbraw/zinc/30/50/24/358305024.db2.gz 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C=CC[C@H](C)[C@@H](C)Sc1ncccn1 ZINC000584651754 358307179 /nfs/dbraw/zinc/30/71/79/358307179.db2.gz VAHRYDIMNHECOE-VHSXEESVSA-N 0 0 208.330 3.169 10 30 BGEERN N#CCCn1c2ccccc2c2c1CCSC2 ZINC000584652406 358307628 /nfs/dbraw/zinc/30/76/28/358307628.db2.gz KHKNIHFKPSFOQC-UHFFFAOYSA-N 0 0 242.347 3.344 10 30 BGEERN C=C(c1ccc(C(F)(F)F)cc1)[C@@H](C)O ZINC000584657177 358308879 /nfs/dbraw/zinc/30/88/79/358308879.db2.gz BVPZBEJHICNNNL-MRVPVSSYSA-N 0 0 216.202 3.099 10 30 BGEERN C=C(c1ccc(C(F)(F)F)cc1)[C@H](C)O ZINC000584657178 358308680 /nfs/dbraw/zinc/30/86/80/358308680.db2.gz BVPZBEJHICNNNL-QMMMGPOBSA-N 0 0 216.202 3.099 10 30 BGEERN C=CCn1cc(Br)cc1C=C ZINC000584657195 358308962 /nfs/dbraw/zinc/30/89/62/358308962.db2.gz MGUTUQMYCRZIDA-UHFFFAOYSA-N 0 0 212.090 3.080 10 30 BGEERN ClC(Cl)=C(Cl)C#CBr ZINC000584657322 358120747 /nfs/dbraw/zinc/12/07/47/358120747.db2.gz XZJXSSFSKSVUIS-UHFFFAOYSA-N 0 0 234.307 3.228 10 30 BGEERN CCC(=O)[C@@H](C#N)c1ccc(C(F)(F)F)cc1 ZINC000584657420 358309306 /nfs/dbraw/zinc/30/93/06/358309306.db2.gz ZIHAUNOUHPVNDW-JTQLQIEISA-N 0 0 241.212 3.292 10 30 BGEERN CCC(=O)[C@H](C#N)c1ccc(C(F)(F)F)cc1 ZINC000584657421 358309356 /nfs/dbraw/zinc/30/93/56/358309356.db2.gz ZIHAUNOUHPVNDW-SNVBAGLBSA-N 0 0 241.212 3.292 10 30 BGEERN C=C=C(OC)/C(=N\C(C)C)SCC=C ZINC000584657428 358309461 /nfs/dbraw/zinc/30/94/61/358309461.db2.gz BUXCMAGMDUCDTM-VAWYXSNFSA-N 0 0 211.330 3.028 10 30 BGEERN C/N=C(/SC)c1c(C)cc(C)cc1C ZINC000584657884 490178855 /nfs/dbraw/zinc/17/88/55/490178855.db2.gz SCEAAMGSRGQWGM-OUKQBFOZSA-N 0 0 207.342 3.351 10 30 BGEERN CC(C)(C)C(=O)C=NCC(=O)C(C)(C)C ZINC000584659296 490180234 /nfs/dbraw/zinc/18/02/34/490180234.db2.gz LIBGAVRNYNCNJW-OKFFXAGVSA-N 0 0 211.305 3.118 10 30 BGEERN CC(C)[C@]1(C#N)c2cscc2C[C@H]1C ZINC000584659864 398083190 /nfs/dbraw/zinc/08/31/90/398083190.db2.gz ZKUFRCKHRGUXBH-SKDRFNHKSA-N 0 0 205.326 3.358 10 30 BGEERN CCO/C(C)=N/Oc1cc(C)cc(C)c1 ZINC000584660705 358311863 /nfs/dbraw/zinc/31/18/63/358311863.db2.gz GRHDTWLOGDJUDB-ACCUITESSA-N 0 0 207.273 3.052 10 30 BGEERN N#Cc1cc(-c2ccccc2)c(N)cc1Cl ZINC000584661121 358311890 /nfs/dbraw/zinc/31/18/90/358311890.db2.gz KKTVBUHSTOABSV-UHFFFAOYSA-N 0 0 228.682 3.461 10 30 BGEERN COc1ccc(C[C@@H](C)C=O)cc1C(C)(C)C ZINC000584880100 368858099 /nfs/dbraw/zinc/85/80/99/368858099.db2.gz RPMAKFMKMMNPEX-LLVKDONJSA-N 0 0 234.339 3.370 10 30 BGEERN COc1ccc(C[C@H](C)C=O)cc1C(C)(C)C ZINC000584880101 343080372 /nfs/dbraw/zinc/08/03/72/343080372.db2.gz RPMAKFMKMMNPEX-NSHDSACASA-N 0 0 234.339 3.370 10 30 BGEERN CC1=CO/C(=C\C=Nc2ccccc2)N1C ZINC000585138883 344149730 /nfs/dbraw/zinc/14/97/30/344149730.db2.gz LEBCKQFZGWBEOH-IWFLNBKMSA-N 0 0 214.268 3.054 10 30 BGEERN CC1=CO/C(=C/C=Nc2ccccc2)N1C ZINC000585138884 346647844 /nfs/dbraw/zinc/64/78/44/346647844.db2.gz LEBCKQFZGWBEOH-UVGNWNSDSA-N 0 0 214.268 3.054 10 30 BGEERN N#Cc1cc(F)c(N[C@@H]2CCC[C@H]3C[C@H]32)c(F)c1 ZINC000591991364 347720921 /nfs/dbraw/zinc/72/09/21/347720921.db2.gz FRSGHGNZCOEJGS-OPQQBVKSSA-N 0 0 248.276 3.437 10 30 BGEERN Cc1cc(C)c(C#N)c(N[C@@H]2CCC[C@H]3C[C@H]32)n1 ZINC000591994458 347721670 /nfs/dbraw/zinc/72/16/70/347721670.db2.gz XAEAPGGVRDZQPP-OUCADQQQSA-N 0 0 241.338 3.171 10 30 BGEERN CSc1cccc(CN[C@@H]2CCC[C@H]2C#N)c1 ZINC000595482314 487866894 /nfs/dbraw/zinc/86/68/94/487866894.db2.gz NBJNYTZNUCSLOW-GXTWGEPZSA-N 0 0 246.379 3.190 10 30 BGEERN CSc1cccc(CN[C@H]2CCC[C@H]2C#N)c1 ZINC000595482315 487866601 /nfs/dbraw/zinc/86/66/01/487866601.db2.gz NBJNYTZNUCSLOW-JSGCOSHPSA-N 0 0 246.379 3.190 10 30 BGEERN CSc1cccc(CN[C@H]2CCC[C@@H]2C#N)c1 ZINC000595482316 487866820 /nfs/dbraw/zinc/86/68/20/487866820.db2.gz NBJNYTZNUCSLOW-OCCSQVGLSA-N 0 0 246.379 3.190 10 30 BGEERN CSc1cccc(CN[C@@H]2CCC[C@@H]2C#N)c1 ZINC000595482317 487866569 /nfs/dbraw/zinc/86/65/69/487866569.db2.gz NBJNYTZNUCSLOW-TZMCWYRMSA-N 0 0 246.379 3.190 10 30 BGEERN N#C[C@@H]1CCCC[C@H]1NCc1ccc(Cl)o1 ZINC000597195819 348672454 /nfs/dbraw/zinc/67/24/54/348672454.db2.gz ARTYKAIXLJFRCM-GXSJLCMTSA-N 0 0 238.718 3.105 10 30 BGEERN N#C[C@H]1CCCC[C@@H]1NCc1ccc(Cl)o1 ZINC000597195820 348672354 /nfs/dbraw/zinc/67/23/54/348672354.db2.gz ARTYKAIXLJFRCM-KOLCDFICSA-N 0 0 238.718 3.105 10 30 BGEERN N#C[C@H]1CCCC[C@H]1NCc1ccc(Cl)o1 ZINC000597195821 348672207 /nfs/dbraw/zinc/67/22/07/348672207.db2.gz ARTYKAIXLJFRCM-MWLCHTKSSA-N 0 0 238.718 3.105 10 30 BGEERN N#C[C@@H]1CCCC[C@@H]1NCc1ccc(Cl)o1 ZINC000597195822 348672155 /nfs/dbraw/zinc/67/21/55/348672155.db2.gz ARTYKAIXLJFRCM-ONGXEEELSA-N 0 0 238.718 3.105 10 30 BGEERN C[C@@H]1CCC[C@H]1C(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710955 369666710 /nfs/dbraw/zinc/66/67/10/369666710.db2.gz MHXABUAJRONNBH-NOZJJQNGSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@@H]1CCC[C@@H]1C(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710956 369667711 /nfs/dbraw/zinc/66/77/11/369667711.db2.gz MHXABUAJRONNBH-RNCFNFMXSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@H]1C(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710957 369668901 /nfs/dbraw/zinc/66/89/01/369668901.db2.gz MHXABUAJRONNBH-TVQRCGJNSA-N 0 0 246.285 3.072 10 30 BGEERN C[C@H]1CCC[C@@H]1C(=O)Nc1cc(F)cc(C#N)c1 ZINC000601710958 369666727 /nfs/dbraw/zinc/66/67/27/369666727.db2.gz MHXABUAJRONNBH-ZANVPECISA-N 0 0 246.285 3.072 10 30 BGEERN N#Cc1ccnc2c1cccc2C(F)(F)F ZINC000606241609 351405747 /nfs/dbraw/zinc/40/57/47/351405747.db2.gz GGLAMLCHJQORHZ-UHFFFAOYSA-N 0 0 222.169 3.125 10 30 BGEERN N#CC1CC(Cc2ccc3c(c2)CCC3)C1 ZINC000606302126 351553737 /nfs/dbraw/zinc/55/37/37/351553737.db2.gz CQZNQKZGDSSVDL-UHFFFAOYSA-N 0 0 211.308 3.268 10 30 BGEERN N#CC1CC(OCc2cccc(Cl)c2)C1 ZINC000606302148 372092238 /nfs/dbraw/zinc/09/22/38/372092238.db2.gz DWSQDTVXUZCYQM-UHFFFAOYSA-N 0 0 221.687 3.159 10 30 BGEERN N#CC1CC(Cc2ccc(Cl)cc2)C1 ZINC000606302164 351555884 /nfs/dbraw/zinc/55/58/84/351555884.db2.gz FPMYVGGLIZMKSN-UHFFFAOYSA-N 0 0 205.688 3.432 10 30 BGEERN C#Cc1ccc(Oc2ccc(C)cc2C)nc1 ZINC000606302186 351555833 /nfs/dbraw/zinc/55/58/33/351555833.db2.gz HDBCAWDKFARYDG-UHFFFAOYSA-N 0 0 223.275 3.472 10 30 BGEERN C#Cc1ccc(Oc2ccc(CC)cc2)nc1 ZINC000606302238 351554688 /nfs/dbraw/zinc/55/46/88/351554688.db2.gz JFLHSEUEXSHXRE-UHFFFAOYSA-N 0 0 223.275 3.418 10 30 BGEERN C#Cc1ccc(Oc2cccc(C)c2)nc1 ZINC000606302288 351553457 /nfs/dbraw/zinc/55/34/57/351553457.db2.gz KNNIPYQEWNNOLV-UHFFFAOYSA-N 0 0 209.248 3.164 10 30 BGEERN CCc1ccc(CC2CC(C=O)C2)cc1 ZINC000606302483 351555660 /nfs/dbraw/zinc/55/56/60/351555660.db2.gz NGWXPEQRZZOCDR-UHFFFAOYSA-N 0 0 202.297 3.017 10 30 BGEERN O=CC1CC(Cc2ccc(Cl)cc2)C1 ZINC000606302514 351555777 /nfs/dbraw/zinc/55/57/77/351555777.db2.gz OAIRIGFSMQFMPK-UHFFFAOYSA-N 0 0 208.688 3.108 10 30 BGEERN N#CC1CC(OCc2ccccc2Cl)C1 ZINC000606302665 372092262 /nfs/dbraw/zinc/09/22/62/372092262.db2.gz ROFOUEZKSAGHJH-UHFFFAOYSA-N 0 0 221.687 3.159 10 30 BGEERN C#Cc1cccc(Oc2ccc(C(C)=O)cn2)c1 ZINC000606302705 372092320 /nfs/dbraw/zinc/09/23/20/372092320.db2.gz SHISMLMQSIGKEE-UHFFFAOYSA-N 0 0 237.258 3.058 10 30 BGEERN O=CC1CC(Cc2cccc(Cl)c2)C1 ZINC000606302736 372092061 /nfs/dbraw/zinc/09/20/61/372092061.db2.gz SXCTYENQOFOPJD-UHFFFAOYSA-N 0 0 208.688 3.108 10 30 BGEERN C#Cc1ccc(Oc2ccccc2C)nc1 ZINC000606302737 372092267 /nfs/dbraw/zinc/09/22/67/372092267.db2.gz TWQQKIWHVBCZRL-UHFFFAOYSA-N 0 0 209.248 3.164 10 30 BGEERN C#Cc1ccc(Oc2ccc(C)cc2)nc1 ZINC000606302743 398002067 /nfs/dbraw/zinc/00/20/67/398002067.db2.gz UGTWQFSPHDTJAV-UHFFFAOYSA-N 0 0 209.248 3.164 10 30 BGEERN N#CC1CC(OCc2ccc(Cl)cc2)C1 ZINC000606302764 351558534 /nfs/dbraw/zinc/55/85/34/351558534.db2.gz VQMUDKREHTWGEE-UHFFFAOYSA-N 0 0 221.687 3.159 10 30 BGEERN C#Cc1ccc(Oc2ccccc2CC)nc1 ZINC000606302772 351558551 /nfs/dbraw/zinc/55/85/51/351558551.db2.gz VUVHQDWTXIFKPP-UHFFFAOYSA-N 0 0 223.275 3.418 10 30 BGEERN C#Cc1ccccc1Oc1ccc(C(C)=O)cn1 ZINC000606302789 351558666 /nfs/dbraw/zinc/55/86/66/351558666.db2.gz WNXXDHNUJQMPPL-UHFFFAOYSA-N 0 0 237.258 3.058 10 30 BGEERN O=CC1CC(Cc2ccccc2Cl)C1 ZINC000606302796 351556775 /nfs/dbraw/zinc/55/67/75/351556775.db2.gz WUNJNOMSZGEVQA-UHFFFAOYSA-N 0 0 208.688 3.108 10 30 BGEERN N#CC1CC(Cc2ccccc2Cl)C1 ZINC000606302831 351556596 /nfs/dbraw/zinc/55/65/96/351556596.db2.gz YSWVWMBVEFYBRK-UHFFFAOYSA-N 0 0 205.688 3.432 10 30 BGEERN N#CC1CC(Cc2cccc(Cl)c2)C1 ZINC000606302833 351556897 /nfs/dbraw/zinc/55/68/97/351556897.db2.gz YTTCCMPJOVKYIN-UHFFFAOYSA-N 0 0 205.688 3.432 10 30 BGEERN C#Cc1ccc(OCC2CCCCC2)nc1 ZINC000606302849 351556868 /nfs/dbraw/zinc/55/68/68/351556868.db2.gz ZIZLXRVYXNENIM-UHFFFAOYSA-N 0 0 215.296 3.022 10 30 BGEERN C#Cc1ccc(Oc2ccc(C(C)=O)cn2)cc1 ZINC000606302855 351556733 /nfs/dbraw/zinc/55/67/33/351556733.db2.gz ZKZIYYWXMYJSFC-UHFFFAOYSA-N 0 0 237.258 3.058 10 30 BGEERN N#Cc1cccc2ccc(C(F)F)nc12 ZINC000606303093 372091914 /nfs/dbraw/zinc/09/19/14/372091914.db2.gz NTAZHNXQAJECGB-UHFFFAOYSA-N 0 0 204.179 3.044 10 30 BGEERN C[C@H]1CC[C@]1(C#N)COc1ccccc1 ZINC000606303494 351559570 /nfs/dbraw/zinc/55/95/70/351559570.db2.gz QJKGSWZPHHXGBX-AAEUAGOBSA-N 0 0 201.269 3.005 10 30 BGEERN C[C@@H]1CC[C@@]1(C#N)COc1ccccc1 ZINC000606303497 351559599 /nfs/dbraw/zinc/55/95/99/351559599.db2.gz QJKGSWZPHHXGBX-DGCLKSJQSA-N 0 0 201.269 3.005 10 30 BGEERN C[C@H]1CC[C@@]1(C#N)COc1ccccc1 ZINC000606303499 351559557 /nfs/dbraw/zinc/55/95/57/351559557.db2.gz QJKGSWZPHHXGBX-WCQYABFASA-N 0 0 201.269 3.005 10 30 BGEERN C[C@@H]1CC[C@]1(C#N)COc1ccccc1 ZINC000606303501 351559541 /nfs/dbraw/zinc/55/95/41/351559541.db2.gz QJKGSWZPHHXGBX-YPMHNXCESA-N 0 0 201.269 3.005 10 30 BGEERN C=CC#C[C@@](OC)(C1=CC=CC1)c1ccccc1 ZINC000606440461 372100630 /nfs/dbraw/zinc/10/06/30/372100630.db2.gz SXDZMTMDNZFTRN-KRWDZBQOSA-N 0 0 235.306 3.407 10 30 BGEERN C=CC#C[C@](OC)(C1=CC=CC1)c1ccccc1 ZINC000606440469 355334411 /nfs/dbraw/zinc/33/44/11/355334411.db2.gz SXDZMTMDNZFTRN-QGZVFWFLSA-N 0 0 235.306 3.407 10 30 BGEERN CC1CC(C(=O)Nc2ccc(C#N)cc2Cl)C1 ZINC000610896629 358228326 /nfs/dbraw/zinc/22/83/26/358228326.db2.gz AGDUCKGSMMWWEU-UHFFFAOYSA-N 0 0 248.713 3.196 10 30 BGEERN N#C[C@@H]1CCC[C@H]1[NH2+]CCc1cccc(Cl)c1 ZINC000611409370 359361306 /nfs/dbraw/zinc/36/13/06/359361306.db2.gz PCAPLQAJILXMQJ-GXTWGEPZSA-N 0 0 248.757 3.164 10 30 BGEERN N#C[C@@H]1CCC[C@@H]1[NH2+]CCc1cccc(Cl)c1 ZINC000611409371 359361242 /nfs/dbraw/zinc/36/12/42/359361242.db2.gz PCAPLQAJILXMQJ-JSGCOSHPSA-N 0 0 248.757 3.164 10 30 BGEERN N#C[C@H]1CCC[C@@H]1[NH2+]CCc1cccc(Cl)c1 ZINC000611409372 359361395 /nfs/dbraw/zinc/36/13/95/359361395.db2.gz PCAPLQAJILXMQJ-OCCSQVGLSA-N 0 0 248.757 3.164 10 30 BGEERN N#C[C@H]1CCC[C@H]1[NH2+]CCc1cccc(Cl)c1 ZINC000611409373 359360954 /nfs/dbraw/zinc/36/09/54/359360954.db2.gz PCAPLQAJILXMQJ-TZMCWYRMSA-N 0 0 248.757 3.164 10 30 BGEERN COc1cc2oc3ccccc3c2cc1C#N ZINC000616213606 369062796 /nfs/dbraw/zinc/06/27/96/369062796.db2.gz CIQMMXQMTQHJCE-UHFFFAOYSA-N 0 0 223.231 3.466 10 30 BGEERN C=C(C)c1cccc(Br)c1[N+](=O)[O-] ZINC000616567943 347439284 /nfs/dbraw/zinc/43/92/84/347439284.db2.gz ZJVQMFAJYOPVIW-UHFFFAOYSA-N 0 0 242.072 3.390 10 30 BGEERN N#Cc1ccc2cc(C3(Cl)CC3)[nH]c2c1 ZINC000616570090 347902780 /nfs/dbraw/zinc/90/27/80/347902780.db2.gz BTUQAUGOPSIXDL-UHFFFAOYSA-N 0 0 216.671 3.267 10 30 BGEERN C=CC[C@H](O)c1ccc(N(CC)CC)cc1 ZINC000616570488 348066852 /nfs/dbraw/zinc/06/68/52/348066852.db2.gz MXLSHPAADMGBFY-AWEZNQCLSA-N 0 0 219.328 3.142 10 30 BGEERN C=CC[C@@H](O)c1ccc(N(CC)CC)cc1 ZINC000616570490 348066809 /nfs/dbraw/zinc/06/68/09/348066809.db2.gz MXLSHPAADMGBFY-CQSZACIVSA-N 0 0 219.328 3.142 10 30 BGEERN CC(C)c1ccc(S[C@@H](C)C=O)cc1 ZINC000616571378 344180806 /nfs/dbraw/zinc/18/08/06/344180806.db2.gz GNOHBXJJOOCWEU-JTQLQIEISA-N 0 0 208.326 3.490 10 30 BGEERN CC(C)c1ccc(S[C@H](C)C=O)cc1 ZINC000616571389 397982949 /nfs/dbraw/zinc/98/29/49/397982949.db2.gz GNOHBXJJOOCWEU-SNVBAGLBSA-N 0 0 208.326 3.490 10 30 BGEERN C[C@H](C=O)Sc1ccccc1Br ZINC000616571946 344182421 /nfs/dbraw/zinc/18/24/21/344182421.db2.gz IVKUZSHBZCCSGS-SSDOTTSWSA-N 0 0 245.141 3.129 10 30 BGEERN C[C@@H](C=O)Sc1ccccc1Br ZINC000616571948 349064217 /nfs/dbraw/zinc/06/42/17/349064217.db2.gz IVKUZSHBZCCSGS-ZETCQYMHSA-N 0 0 245.141 3.129 10 30 BGEERN C[C@H](C=O)Sc1ccc(Br)cc1 ZINC000616572059 349065293 /nfs/dbraw/zinc/06/52/93/349065293.db2.gz JHIYXDJOHIQMHR-SSDOTTSWSA-N 0 0 245.141 3.129 10 30 BGEERN C[C@@H](C=O)Sc1ccc(Br)cc1 ZINC000616572060 349065135 /nfs/dbraw/zinc/06/51/35/349065135.db2.gz JHIYXDJOHIQMHR-ZETCQYMHSA-N 0 0 245.141 3.129 10 30 BGEERN Cc1cc(C)cc(CS[C@H](C)C=O)c1 ZINC000616572098 349065197 /nfs/dbraw/zinc/06/51/97/349065197.db2.gz JNQXZXZTLWUDSK-LLVKDONJSA-N 0 0 208.326 3.124 10 30 BGEERN Cc1cc(C)cc(CS[C@@H](C)C=O)c1 ZINC000616572105 344182683 /nfs/dbraw/zinc/18/26/83/344182683.db2.gz JNQXZXZTLWUDSK-NSHDSACASA-N 0 0 208.326 3.124 10 30 BGEERN C[C@H](C=O)Sc1ccccc1Cl ZINC000616572106 349064981 /nfs/dbraw/zinc/06/49/81/349064981.db2.gz JOHAVSYDXBBURC-SSDOTTSWSA-N 0 0 200.690 3.020 10 30 BGEERN C[C@@H](C=O)Sc1ccccc1Cl ZINC000616572112 344182702 /nfs/dbraw/zinc/18/27/02/344182702.db2.gz JOHAVSYDXBBURC-ZETCQYMHSA-N 0 0 200.690 3.020 10 30 BGEERN C[C@H](C=O)Sc1cccc(Br)c1 ZINC000616572873 344185273 /nfs/dbraw/zinc/18/52/73/344185273.db2.gz PLNMSLHJOQYQTG-SSDOTTSWSA-N 0 0 245.141 3.129 10 30 BGEERN C[C@@H](C=O)Sc1cccc(Br)c1 ZINC000616572874 349063669 /nfs/dbraw/zinc/06/36/69/349063669.db2.gz PLNMSLHJOQYQTG-ZETCQYMHSA-N 0 0 245.141 3.129 10 30 BGEERN C[C@H](C=O)Sc1cccc(Cl)c1 ZINC000616572898 349063347 /nfs/dbraw/zinc/06/33/47/349063347.db2.gz PSVLYDHOLRDCSH-SSDOTTSWSA-N 0 0 200.690 3.020 10 30 BGEERN C[C@@H](C=O)Sc1cccc(Cl)c1 ZINC000616572900 344185070 /nfs/dbraw/zinc/18/50/70/344185070.db2.gz PSVLYDHOLRDCSH-ZETCQYMHSA-N 0 0 200.690 3.020 10 30 BGEERN C[C@H](C=O)SCc1ccccc1Cl ZINC000616573904 349073511 /nfs/dbraw/zinc/07/35/11/349073511.db2.gz VFPPSPDERKUGAZ-MRVPVSSYSA-N 0 0 214.717 3.161 10 30 BGEERN C[C@@H](C=O)SCc1ccccc1Cl ZINC000616573922 349073715 /nfs/dbraw/zinc/07/37/15/349073715.db2.gz VFPPSPDERKUGAZ-QMMMGPOBSA-N 0 0 214.717 3.161 10 30 BGEERN C[C@H](C=O)SCc1ccc(Cl)cc1 ZINC000616574377 344186923 /nfs/dbraw/zinc/18/69/23/344186923.db2.gz ZPRLDHBWAFCGSU-MRVPVSSYSA-N 0 0 214.717 3.161 10 30 BGEERN C[C@@H](C=O)SCc1ccc(Cl)cc1 ZINC000616574378 344187002 /nfs/dbraw/zinc/18/70/02/344187002.db2.gz ZPRLDHBWAFCGSU-QMMMGPOBSA-N 0 0 214.717 3.161 10 30 BGEERN CCOc1cc(CC#N)ccc1OC(F)(F)F ZINC000616575222 384856119 /nfs/dbraw/zinc/85/61/19/384856119.db2.gz BDCHAARBQFMBOR-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1cc(CC#N)cc(OC(F)(F)F)c1 ZINC000616575319 349083891 /nfs/dbraw/zinc/08/38/91/349083891.db2.gz CERRRSRGHUSSBZ-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1ccc(OC(F)(F)F)cc1CC#N ZINC000616575515 349090451 /nfs/dbraw/zinc/09/04/51/349090451.db2.gz DIKLOLZONZEHNS-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1ccc(OC(F)(F)F)c(CC#N)c1 ZINC000616575894 349094454 /nfs/dbraw/zinc/09/44/54/349094454.db2.gz JLAOGJKUYRDPHB-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1cc(OC(F)(F)F)ccc1CC#N ZINC000616576300 349100835 /nfs/dbraw/zinc/10/08/35/349100835.db2.gz MHEJUOSOWZUBLB-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1ccc(CC#N)cc1OC(F)(F)F ZINC000616576834 349097379 /nfs/dbraw/zinc/09/73/79/349097379.db2.gz RFOWSXILFPZXOX-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1cccc(CC#N)c1OC(F)(F)F ZINC000616576929 349097795 /nfs/dbraw/zinc/09/77/95/349097795.db2.gz UCLPXKZYRDQDSX-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1ccc(CC#N)c(OC(F)(F)F)c1 ZINC000616576971 349108725 /nfs/dbraw/zinc/10/87/25/349108725.db2.gz UUMPXIKBZFETJS-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1cccc(OC(F)(F)F)c1CC#N ZINC000616577209 349121543 /nfs/dbraw/zinc/12/15/43/349121543.db2.gz XVKVLRFKBQDVIJ-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCOc1c(CC#N)cccc1OC(F)(F)F ZINC000616577217 349122373 /nfs/dbraw/zinc/12/23/73/349122373.db2.gz YHBLHWAKYVTKIB-UHFFFAOYSA-N 0 0 245.200 3.050 10 30 BGEERN CCc1ccc(OC(F)(F)F)c(CC#N)c1 ZINC000616578681 344241111 /nfs/dbraw/zinc/24/11/11/344241111.db2.gz AEGCSFYBQLCWFU-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1cc(CC#N)cc(OC(F)(F)F)c1 ZINC000616578723 349126323 /nfs/dbraw/zinc/12/63/23/349126323.db2.gz AOAMHDQVWIVCJU-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN N#C[C@@]1(c2ccccc2)CC[C@H]2C(=O)C[C@@H]2CC1 ZINC000616579017 349127684 /nfs/dbraw/zinc/12/76/84/349127684.db2.gz OJLAKGGXJLGWDE-BJJXKVORSA-N 0 0 239.318 3.227 10 30 BGEERN N#C[C@]1(c2ccccc2)CC[C@@H]2CC(=O)[C@H]2CC1 ZINC000616579029 349128156 /nfs/dbraw/zinc/12/81/56/349128156.db2.gz OJLAKGGXJLGWDE-INWMFGNUSA-N 0 0 239.318 3.227 10 30 BGEERN N#C[C@]1(c2ccccc2)CC[C@H]2CC(=O)[C@H]2CC1 ZINC000616579030 349127984 /nfs/dbraw/zinc/12/79/84/349127984.db2.gz OJLAKGGXJLGWDE-NOLJZWGESA-N 0 0 239.318 3.227 10 30 BGEERN N#C[C@]1(c2ccccc2)CC[C@@H]2CC(=O)[C@@H]2CC1 ZINC000616579031 349128127 /nfs/dbraw/zinc/12/81/27/349128127.db2.gz OJLAKGGXJLGWDE-XPKDYRNWSA-N 0 0 239.318 3.227 10 30 BGEERN CCc1ccc(CC#N)cc1OC(F)(F)F ZINC000616579350 349135159 /nfs/dbraw/zinc/13/51/59/349135159.db2.gz KEIDBJOUNHRYSR-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1ccc(CC#N)c(OC(F)(F)F)c1 ZINC000616579351 349135518 /nfs/dbraw/zinc/13/55/18/349135518.db2.gz KFRLQHYIEUIWDW-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1cccc(CC#N)c1OC(F)(F)F ZINC000616579720 349197068 /nfs/dbraw/zinc/19/70/68/349197068.db2.gz NGHFJXXNXLTMRC-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1cc(OC(F)(F)F)ccc1CC#N ZINC000616579730 349196983 /nfs/dbraw/zinc/19/69/83/349196983.db2.gz NNNAHCOYBPKNFF-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1ccc(OC(F)(F)F)cc1CC#N ZINC000616579775 349200113 /nfs/dbraw/zinc/20/01/13/349200113.db2.gz OZJZQOOVDAXFSC-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1cc(CC#N)ccc1OC(F)(F)F ZINC000616579964 349208221 /nfs/dbraw/zinc/20/82/21/349208221.db2.gz RPLGDJBFANLWPM-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1c(CC#N)cccc1OC(F)(F)F ZINC000616579980 349208527 /nfs/dbraw/zinc/20/85/27/349208527.db2.gz RYESUMKFYQAOPT-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN CCc1cccc(OC(F)(F)F)c1CC#N ZINC000616580325 349256894 /nfs/dbraw/zinc/25/68/94/349256894.db2.gz YERHHSYSWPTYRV-UHFFFAOYSA-N 0 0 229.201 3.214 10 30 BGEERN O[C@H]1CCCC[C@@H]1C#Cc1ccccc1Cl ZINC000616581065 349260937 /nfs/dbraw/zinc/26/09/37/349260937.db2.gz CMYXGMUEECXKEO-OCCSQVGLSA-N 0 0 234.726 3.243 10 30 BGEERN OC1(CC#Cc2ccc(Cl)cc2)CCCC1 ZINC000616581075 349261017 /nfs/dbraw/zinc/26/10/17/349261017.db2.gz CWEUSQGHKNXTKW-UHFFFAOYSA-N 0 0 234.726 3.387 10 30 BGEERN OC1(CC#Cc2ccccc2Cl)CCCC1 ZINC000616581092 349261793 /nfs/dbraw/zinc/26/17/93/349261793.db2.gz DNIJJZXAEOPXDT-UHFFFAOYSA-N 0 0 234.726 3.387 10 30 BGEERN CCc1ccc(C#C[C@H]2CCCC[C@@H]2O)cc1 ZINC000616581102 349261788 /nfs/dbraw/zinc/26/17/88/349261788.db2.gz FINXSCPNUOXQRD-CVEARBPZSA-N 0 0 228.335 3.152 10 30 BGEERN O[C@@H](CC#Cc1ccc(Cl)cc1)C(F)(F)F ZINC000616581236 349261045 /nfs/dbraw/zinc/26/10/45/349261045.db2.gz KJQSVJYBCFPPQH-JTQLQIEISA-N 0 0 248.631 3.005 10 30 BGEERN O[C@H](CC#Cc1ccc(Cl)cc1)C(F)(F)F ZINC000616581237 349260911 /nfs/dbraw/zinc/26/09/11/349260911.db2.gz KJQSVJYBCFPPQH-SNVBAGLBSA-N 0 0 248.631 3.005 10 30 BGEERN CCCCCCC#CC[C@H](O)C(F)(F)F ZINC000616581380 349263455 /nfs/dbraw/zinc/26/34/55/349263455.db2.gz PGHILKSTYXLCMV-JTQLQIEISA-N 0 0 222.250 3.274 10 30 BGEERN CCCCCCC#CC[C@@H](O)C(F)(F)F ZINC000616581383 369097101 /nfs/dbraw/zinc/09/71/01/369097101.db2.gz PGHILKSTYXLCMV-SNVBAGLBSA-N 0 0 222.250 3.274 10 30 BGEERN Cc1cccc(C#CCC2(O)CCCC2)c1 ZINC000616581399 349263765 /nfs/dbraw/zinc/26/37/65/349263765.db2.gz PSDAQDRSMDTASU-UHFFFAOYSA-N 0 0 214.308 3.042 10 30 BGEERN CCc1ccc(C#CCC2(O)CCCC2)cc1 ZINC000616581468 349264670 /nfs/dbraw/zinc/26/46/70/349264670.db2.gz SQDGZYYONKAFOR-UHFFFAOYSA-N 0 0 228.335 3.296 10 30 BGEERN O[C@@H](CC#Cc1ccccc1Cl)C(F)(F)F ZINC000616581480 349264395 /nfs/dbraw/zinc/26/43/95/349264395.db2.gz UKOULPBZAJZFHQ-JTQLQIEISA-N 0 0 248.631 3.005 10 30 BGEERN O[C@H](CC#Cc1ccccc1Cl)C(F)(F)F ZINC000616581481 349264094 /nfs/dbraw/zinc/26/40/94/349264094.db2.gz UKOULPBZAJZFHQ-SNVBAGLBSA-N 0 0 248.631 3.005 10 30 BGEERN O[C@H]1CCCC[C@@H]1C#Cc1ccc(Cl)cc1 ZINC000616581529 349264635 /nfs/dbraw/zinc/26/46/35/349264635.db2.gz XVOLRDZPUKKXEW-OCCSQVGLSA-N 0 0 234.726 3.243 10 30 BGEERN CN1c2ccccc2NC[C@@H]1c1cccc(C#N)c1 ZINC000616583084 349305787 /nfs/dbraw/zinc/30/57/87/349305787.db2.gz CKKONDZYOHYGEP-MRXNPFEDSA-N 0 0 249.317 3.161 10 30 BGEERN CN1c2ccccc2NC[C@@H]1c1ccc(C#N)cc1 ZINC000616585780 349380354 /nfs/dbraw/zinc/38/03/54/349380354.db2.gz UIFIBXRNAWYNFG-MRXNPFEDSA-N 0 0 249.317 3.161 10 30 BGEERN CN1c2ccccc2NC[C@H]1c1ccc(C#N)cc1 ZINC000616586057 349375261 /nfs/dbraw/zinc/37/52/61/349375261.db2.gz UIFIBXRNAWYNFG-INIZCTEOSA-N 0 0 249.317 3.161 10 30 BGEERN COc1ccc(-c2nc(Cl)ccc2C#N)cc1 ZINC000616587702 369096286 /nfs/dbraw/zinc/09/62/86/369096286.db2.gz AEIYKEUNEHPUCU-UHFFFAOYSA-N 0 0 244.681 3.282 10 30 BGEERN CCCn1c(C(=O)CC#N)cc2ccccc21 ZINC000616589196 349528666 /nfs/dbraw/zinc/52/86/66/349528666.db2.gz GXLBTUUTEFMXJD-UHFFFAOYSA-N 0 0 226.279 3.148 10 30 BGEERN CN1C[C@H](c2ccccc2C#N)Cc2ccccc21 ZINC000616591525 350094077 /nfs/dbraw/zinc/09/40/77/350094077.db2.gz AJVWCQISONBOAV-OAHLLOKOSA-N 0 0 248.329 3.334 10 30 BGEERN N#Cc1ccccc1[C@H]1CNc2ccccc2C1 ZINC000616591701 350410510 /nfs/dbraw/zinc/41/05/10/350410510.db2.gz DNRAPKNETJDDAT-CQSZACIVSA-N 0 0 234.302 3.310 10 30 BGEERN CC(C)Cn1c(C(=O)CC#N)cc2ccccc21 ZINC000616593476 350583657 /nfs/dbraw/zinc/58/36/57/350583657.db2.gz WPCYSAKWSFZTAD-UHFFFAOYSA-N 0 0 240.306 3.394 10 30 BGEERN CC(=O)N1CCCCC[C@@H]1c1cccc(C#N)c1 ZINC000616605765 350795070 /nfs/dbraw/zinc/79/50/70/350795070.db2.gz QOLDEVBJSMZBLS-OAHLLOKOSA-N 0 0 242.322 3.022 10 30 BGEERN CC(C)[N@@H+]1CCCC[C@H]1c1ccccc1C#N ZINC000616615875 369102833 /nfs/dbraw/zinc/10/28/33/369102833.db2.gz WULDNOSRQWVIBR-HNNXBMFYSA-N 0 0 228.339 3.494 10 30 BGEERN CC(=O)N1CCCCC[C@H]1c1ccccc1C#N ZINC000616622894 351087737 /nfs/dbraw/zinc/08/77/37/351087737.db2.gz HSTWVNASXMLGRI-HNNXBMFYSA-N 0 0 242.322 3.022 10 30 BGEERN CC(=O)N1CCCCC[C@@H]1c1ccccc1C#N ZINC000616623800 351090268 /nfs/dbraw/zinc/09/02/68/351090268.db2.gz HSTWVNASXMLGRI-OAHLLOKOSA-N 0 0 242.322 3.022 10 30 BGEERN CC(=O)N1CCCCC[C@H]1c1cccc(C#N)c1 ZINC000616623973 351091123 /nfs/dbraw/zinc/09/11/23/351091123.db2.gz QOLDEVBJSMZBLS-HNNXBMFYSA-N 0 0 242.322 3.022 10 30 BGEERN CC(=O)N1CCCCC[C@H]1c1ccc(C#N)cc1 ZINC000616624731 351092156 /nfs/dbraw/zinc/09/21/56/351092156.db2.gz YCOWJEUWHKVBBW-HNNXBMFYSA-N 0 0 242.322 3.022 10 30 BGEERN CC(=O)N1CCCCC[C@@H]1c1ccc(C#N)cc1 ZINC000616625285 351093988 /nfs/dbraw/zinc/09/39/88/351093988.db2.gz YCOWJEUWHKVBBW-OAHLLOKOSA-N 0 0 242.322 3.022 10 30 BGEERN N#Cc1ccccc1[C@@H]1CNc2ccccc2C1 ZINC000616667912 351224892 /nfs/dbraw/zinc/22/48/92/351224892.db2.gz DNRAPKNETJDDAT-AWEZNQCLSA-N 0 0 234.302 3.310 10 30 BGEERN N#Cc1cccc([C@@H]2CNc3ccccc3C2)c1 ZINC000616668974 351227964 /nfs/dbraw/zinc/22/79/64/351227964.db2.gz ISRMXHJPIZHURK-HNNXBMFYSA-N 0 0 234.302 3.310 10 30 BGEERN CN1C[C@@H](c2ccccc2C#N)Cc2ccccc21 ZINC000616669469 351228966 /nfs/dbraw/zinc/22/89/66/351228966.db2.gz AJVWCQISONBOAV-HNNXBMFYSA-N 0 0 248.329 3.334 10 30 BGEERN N#Cc1cccc([C@H]2CNc3ccccc3C2)c1 ZINC000616669555 351228576 /nfs/dbraw/zinc/22/85/76/351228576.db2.gz ISRMXHJPIZHURK-OAHLLOKOSA-N 0 0 234.302 3.310 10 30 BGEERN CN1C[C@H](c2cccc(C#N)c2)Cc2ccccc21 ZINC000616670445 351233326 /nfs/dbraw/zinc/23/33/26/351233326.db2.gz LOBLAUBYUWSEKT-MRXNPFEDSA-N 0 0 248.329 3.334 10 30 BGEERN N#Cc1ccc([C@@H]2CNc3ccccc3C2)cc1 ZINC000616671056 351231786 /nfs/dbraw/zinc/23/17/86/351231786.db2.gz XALPAPBWEWQMHJ-HNNXBMFYSA-N 0 0 234.302 3.310 10 30 BGEERN CN1C[C@@H](c2cccc(C#N)c2)Cc2ccccc21 ZINC000616671345 351231772 /nfs/dbraw/zinc/23/17/72/351231772.db2.gz LOBLAUBYUWSEKT-INIZCTEOSA-N 0 0 248.329 3.334 10 30 BGEERN N#Cc1ccc([C@H]2CNc3ccccc3C2)cc1 ZINC000616671694 351236514 /nfs/dbraw/zinc/23/65/14/351236514.db2.gz XALPAPBWEWQMHJ-OAHLLOKOSA-N 0 0 234.302 3.310 10 30 BGEERN CN1C[C@H](c2ccc(C#N)cc2)Cc2ccccc21 ZINC000616671865 351236775 /nfs/dbraw/zinc/23/67/75/351236775.db2.gz VOFATXGTPXDBOF-MRXNPFEDSA-N 0 0 248.329 3.334 10 30 BGEERN CN1C[C@@H](c2ccc(C#N)cc2)Cc2ccccc21 ZINC000616672502 351235998 /nfs/dbraw/zinc/23/59/98/351235998.db2.gz VOFATXGTPXDBOF-INIZCTEOSA-N 0 0 248.329 3.334 10 30 BGEERN N#Cc1ccc([C@H]2CNc3ccccc3N2)cc1 ZINC000616679806 351245973 /nfs/dbraw/zinc/24/59/73/351245973.db2.gz GNOIQMXBNRULEO-OAHLLOKOSA-N 0 0 235.290 3.137 10 30 BGEERN N#Cc1ccccc1[C@H]1CNc2ccccc2N1 ZINC000616680219 351246858 /nfs/dbraw/zinc/24/68/58/351246858.db2.gz LGAJSUVTKVBESW-OAHLLOKOSA-N 0 0 235.290 3.137 10 30 BGEERN N#Cc1cccc([C@H]2CNc3ccccc3N2)c1 ZINC000616680652 351247985 /nfs/dbraw/zinc/24/79/85/351247985.db2.gz NZLDJDXAPIYQOR-OAHLLOKOSA-N 0 0 235.290 3.137 10 30 BGEERN CN1c2ccccc2NC[C@H]1c1cccc(C#N)c1 ZINC000616682799 351253473 /nfs/dbraw/zinc/25/34/73/351253473.db2.gz CKKONDZYOHYGEP-INIZCTEOSA-N 0 0 249.317 3.161 10 30 BGEERN CN1C[C@H](c2ccc(C#N)cc2)Nc2ccccc21 ZINC000616683194 351254085 /nfs/dbraw/zinc/25/40/85/351254085.db2.gz QOSZMAVVIZDZJC-OAHLLOKOSA-N 0 0 249.317 3.161 10 30 BGEERN CN1C[C@H](c2cccc(C#N)c2)Nc2ccccc21 ZINC000616683266 351254218 /nfs/dbraw/zinc/25/42/18/351254218.db2.gz RIJNHQLSYVCRHX-OAHLLOKOSA-N 0 0 249.317 3.161 10 30 BGEERN CN1C[C@H](c2ccccc2C#N)Nc2ccccc21 ZINC000616683579 351252287 /nfs/dbraw/zinc/25/22/87/351252287.db2.gz SDJRKBIXIBSRRS-OAHLLOKOSA-N 0 0 249.317 3.161 10 30 BGEERN CN1c2ccccc2NC[C@H]1c1ccccc1C#N ZINC000616685873 351258173 /nfs/dbraw/zinc/25/81/73/351258173.db2.gz XVTGSNMVBGSSPY-INIZCTEOSA-N 0 0 249.317 3.161 10 30 BGEERN CN1c2ccccc2NC[C@@H]1c1ccccc1C#N ZINC000616686168 351256201 /nfs/dbraw/zinc/25/62/01/351256201.db2.gz XVTGSNMVBGSSPY-MRXNPFEDSA-N 0 0 249.317 3.161 10 30 BGEERN CN1C[C@@H](c2ccc(C#N)cc2)Nc2ccccc21 ZINC000616686596 351256825 /nfs/dbraw/zinc/25/68/25/351256825.db2.gz QOSZMAVVIZDZJC-HNNXBMFYSA-N 0 0 249.317 3.161 10 30 BGEERN CN1C[C@@H](c2cccc(C#N)c2)Nc2ccccc21 ZINC000616686819 351256921 /nfs/dbraw/zinc/25/69/21/351256921.db2.gz RIJNHQLSYVCRHX-HNNXBMFYSA-N 0 0 249.317 3.161 10 30 BGEERN CN1C[C@@H](c2ccccc2C#N)Nc2ccccc21 ZINC000616686845 351257628 /nfs/dbraw/zinc/25/76/28/351257628.db2.gz SDJRKBIXIBSRRS-HNNXBMFYSA-N 0 0 249.317 3.161 10 30 BGEERN N#Cc1ccc([C@@H]2CNc3ccccc3N2)cc1 ZINC000616689809 369112446 /nfs/dbraw/zinc/11/24/46/369112446.db2.gz GNOIQMXBNRULEO-HNNXBMFYSA-N 0 0 235.290 3.137 10 30 BGEERN N#Cc1ccccc1[C@@H]1CNc2ccccc2N1 ZINC000616689890 369112489 /nfs/dbraw/zinc/11/24/89/369112489.db2.gz LGAJSUVTKVBESW-HNNXBMFYSA-N 0 0 235.290 3.137 10 30 BGEERN N#Cc1cccc([C@@H]2CNc3ccccc3N2)c1 ZINC000616690498 369112610 /nfs/dbraw/zinc/11/26/10/369112610.db2.gz NZLDJDXAPIYQOR-HNNXBMFYSA-N 0 0 235.290 3.137 10 30 BGEERN Cc1ccccc1/[N+]([O-])=C/c1ccc(F)cc1 ZINC000618254225 356468629 /nfs/dbraw/zinc/46/86/29/356468629.db2.gz RQWZCARAHXSPFB-YBEGLDIGSA-N 0 0 230.262 3.286 10 30 BGEERN C=CC(C)(C)CNc1nccnc1CCC ZINC000663966074 411794478 /nfs/dbraw/zinc/79/44/78/411794478.db2.gz QFIGDMRGCHPVPV-UHFFFAOYSA-N 0 0 219.332 3.053 10 30 BGEERN C=CCc1c(F)cccc1Br ZINC000667941151 541433728 /nfs/dbraw/zinc/43/37/28/541433728.db2.gz 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ZINC000709387897 711981624 /nfs/dbraw/zinc/98/16/24/711981624.db2.gz XVZQKORQRNBQSN-NWDGAFQWSA-N 0 0 225.332 3.256 10 30 BGEERN C=CC[C@H]1CCCC[C@@H]1NC(=O)OC(C)C ZINC000709387900 711981759 /nfs/dbraw/zinc/98/17/59/711981759.db2.gz XVZQKORQRNBQSN-RYUDHWBXSA-N 0 0 225.332 3.256 10 30 BGEERN C=CC[C@@H]1CCCC[C@H]1NC(=O)OC(C)C ZINC000709387904 712220599 /nfs/dbraw/zinc/22/05/99/712220599.db2.gz XVZQKORQRNBQSN-VXGBXAGGSA-N 0 0 225.332 3.256 10 30 BGEERN C=CC[C@H](C)n1ccc2ccc(N)cc21 ZINC000715023201 643389217 /nfs/dbraw/zinc/38/92/17/643389217.db2.gz LVGXNXYPXOLSIC-JTQLQIEISA-N 0 0 200.285 3.361 10 30 BGEERN C=CC[C@@H](C)n1ccc2ccc(N)cc21 ZINC000715023204 643387760 /nfs/dbraw/zinc/38/77/60/643387760.db2.gz LVGXNXYPXOLSIC-SNVBAGLBSA-N 0 0 200.285 3.361 10 30 BGEERN C=CC[C@H](C)n1ccc2cccc(N)c21 ZINC000715023586 537968067 /nfs/dbraw/zinc/96/80/67/537968067.db2.gz OWKMXWKIIQFBET-JTQLQIEISA-N 0 0 200.285 3.361 10 30 BGEERN C=CC[C@@H](C)n1ccc2cccc(N)c21 ZINC000715023587 537967883 /nfs/dbraw/zinc/96/78/83/537967883.db2.gz OWKMXWKIIQFBET-SNVBAGLBSA-N 0 0 200.285 3.361 10 30 BGEERN C=CC[C@H](C)n1ccc2cc(N)ccc21 ZINC000715024607 643389386 /nfs/dbraw/zinc/38/93/86/643389386.db2.gz TYOOIBFMTXSIGN-JTQLQIEISA-N 0 0 200.285 3.361 10 30 BGEERN C=CC[C@@H](C)n1ccc2cc(N)ccc21 ZINC000715024609 643388894 /nfs/dbraw/zinc/38/88/94/643388894.db2.gz TYOOIBFMTXSIGN-SNVBAGLBSA-N 0 0 200.285 3.361 10 30 BGEERN C=CC[C@H](C)n1ccc2c1cccc2N ZINC000715025604 643389152 /nfs/dbraw/zinc/38/91/52/643389152.db2.gz ZHKMQNYZXWICSB-JTQLQIEISA-N 0 0 200.285 3.361 10 30 BGEERN C=CC[C@@H](C)n1ccc2c1cccc2N ZINC000715025606 643388196 /nfs/dbraw/zinc/38/81/96/643388196.db2.gz ZHKMQNYZXWICSB-SNVBAGLBSA-N 0 0 200.285 3.361 10 30 BGEERN C=CCCC(C)(C)[NH2+]Cc1cccc(F)c1[O-] ZINC000717909302 712733218 /nfs/dbraw/zinc/73/32/18/712733218.db2.gz PRPWDYOMWNFTLJ-UHFFFAOYSA-N 0 0 237.318 3.366 10 30 BGEERN C=Cc1ccc(-c2ccc(C#N)c(F)n2)cc1 ZINC000725241344 537978744 /nfs/dbraw/zinc/97/87/44/537978744.db2.gz NCNUCEBTBMNMIR-UHFFFAOYSA-N 0 0 224.238 3.402 10 30 BGEERN N#CCc1cccc(COCc2ccccc2)c1 ZINC000725242043 537983634 /nfs/dbraw/zinc/98/36/34/537983634.db2.gz BKPYFZBDNFIHHZ-UHFFFAOYSA-N 0 0 237.302 3.469 10 30 BGEERN C/C=C1/C[C@@H](c2ccccc2)CCC1=O ZINC000725245215 537999666 /nfs/dbraw/zinc/99/96/66/537999666.db2.gz FZBQGKBGPJBAQX-JKHNVCNISA-N 0 0 200.281 3.470 10 30 BGEERN C/C=C1/C[C@H](c2ccccc2)CCC1=O ZINC000725245225 538001358 /nfs/dbraw/zinc/00/13/58/538001358.db2.gz FZBQGKBGPJBAQX-LKCMJBAWSA-N 0 0 200.281 3.470 10 30 BGEERN Cc1c(Br)cccc1CS ZINC000725246058 538006144 /nfs/dbraw/zinc/00/61/44/538006144.db2.gz QPYZWDQFIRFCPJ-UHFFFAOYSA-N 0 0 217.131 3.187 10 30 BGEERN Cc1ccc(-c2cncn2C(C)C)c(C#N)c1 ZINC000725246302 538007420 /nfs/dbraw/zinc/00/74/20/538007420.db2.gz URXDJGNDHJMEEE-UHFFFAOYSA-N 0 0 225.295 3.311 10 30 BGEERN CCC#Cc1c[nH]c2cncc(Br)c12 ZINC000725246368 538007147 /nfs/dbraw/zinc/00/71/47/538007147.db2.gz WRPGADIIGWYNTJ-UHFFFAOYSA-N 0 0 249.111 3.087 10 30 BGEERN Cc1ccc(-c2cc(CS)no2)s1 ZINC000725251817 541331054 /nfs/dbraw/zinc/33/10/54/541331054.db2.gz AKKGLBHGWHVPOI-UHFFFAOYSA-N 0 0 211.311 3.141 10 30 BGEERN Cc1ccccc1-c1cc(CS)no1 ZINC000725251819 541331005 /nfs/dbraw/zinc/33/10/05/541331005.db2.gz ALKPMASWALONSW-UHFFFAOYSA-N 0 0 205.282 3.080 10 30 BGEERN CC(C)Cc1onc(CS)c1C(C)C ZINC000725251910 538032217 /nfs/dbraw/zinc/03/22/17/538032217.db2.gz BKPHKIJWWSMJPX-UHFFFAOYSA-N 0 0 213.346 3.426 10 30 BGEERN SCc1noc2c1CCCc1ccccc1-2 ZINC000725251940 538031804 /nfs/dbraw/zinc/03/18/04/538031804.db2.gz BPCLFRAYVZPUFM-UHFFFAOYSA-N 0 0 231.320 3.260 10 30 BGEERN Fc1cccc(-c2cc(CS)no2)c1F ZINC000725252015 538031897 /nfs/dbraw/zinc/03/18/97/538031897.db2.gz CFUWTCQCDUOOQL-UHFFFAOYSA-N 0 0 227.235 3.050 10 30 BGEERN CC(C)Cc1c(CS)noc1C1CC1 ZINC000725252105 538031841 /nfs/dbraw/zinc/03/18/41/538031841.db2.gz DRAKCUAYMWQGSV-UHFFFAOYSA-N 0 0 211.330 3.180 10 30 BGEERN Cc1c(CS)noc1-c1ccsc1 ZINC000725252155 538033472 /nfs/dbraw/zinc/03/34/72/538033472.db2.gz 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ZINC000725252511 538033877 /nfs/dbraw/zinc/03/38/77/538033877.db2.gz LRUROXTZIYIHOW-UHFFFAOYSA-N 0 0 205.282 3.080 10 30 BGEERN SCc1cc([C@H]2CC3CCC2CC3)on1 ZINC000725252563 538033003 /nfs/dbraw/zinc/03/30/03/538033003.db2.gz LYSUMCNIQQLOPB-AMUVOQDHSA-N 0 0 223.341 3.398 10 30 BGEERN SCc1cc([C@@H]2CC3CCC2CC3)on1 ZINC000725252570 538032940 /nfs/dbraw/zinc/03/29/40/538032940.db2.gz LYSUMCNIQQLOPB-NWGYLPEXSA-N 0 0 223.341 3.398 10 30 BGEERN SCc1noc2c1CSc1ccccc1-2 ZINC000725252595 538033038 /nfs/dbraw/zinc/03/30/38/538033038.db2.gz MGKYLSAVMITUQF-UHFFFAOYSA-N 0 0 235.333 3.377 10 30 BGEERN SCc1cc(-c2nc3ccccc3s2)on1 ZINC000725252606 538033718 /nfs/dbraw/zinc/03/37/18/538033718.db2.gz MPCAQURXBPBQRW-UHFFFAOYSA-N 0 0 248.332 3.381 10 30 BGEERN CCC[C@@H]1CCc2onc(CS)c2C1 ZINC000725252655 538034581 /nfs/dbraw/zinc/03/45/81/538034581.db2.gz NNGGSFQSZGPTTG-MRVPVSSYSA-N 0 0 211.330 3.009 10 30 BGEERN CCC[C@H]1CCc2onc(CS)c2C1 ZINC000725252656 538034985 /nfs/dbraw/zinc/03/49/85/538034985.db2.gz NNGGSFQSZGPTTG-QMMMGPOBSA-N 0 0 211.330 3.009 10 30 BGEERN Fc1cccc(F)c1-c1cc(CS)no1 ZINC000725252704 538033823 /nfs/dbraw/zinc/03/38/23/538033823.db2.gz ODLKJOJBSFRGBX-UHFFFAOYSA-N 0 0 227.235 3.050 10 30 BGEERN SCc1noc2c1Cc1cc(Cl)ccc1-2 ZINC000725252740 538034744 /nfs/dbraw/zinc/03/47/44/538034744.db2.gz OUBULKKFJQHDNF-UHFFFAOYSA-N 0 0 237.711 3.329 10 30 BGEERN SCc1cc(-c2csc(Cl)c2)on1 ZINC000725252755 538035192 /nfs/dbraw/zinc/03/51/92/538035192.db2.gz PJXHPTPPTNOPSC-UHFFFAOYSA-N 0 0 231.729 3.486 10 30 BGEERN Cc1cccc(-c2cc(CS)no2)c1 ZINC000725252768 538034935 /nfs/dbraw/zinc/03/49/35/538034935.db2.gz PTEMWKXTGVFWJE-UHFFFAOYSA-N 0 0 205.282 3.080 10 30 BGEERN SCc1noc2c1C[C@H](C1CCC1)CC2 ZINC000725252780 538034630 /nfs/dbraw/zinc/03/46/30/538034630.db2.gz QBTUIXZCEWMGPB-SECBINFHSA-N 0 0 223.341 3.009 10 30 BGEERN SCc1noc2c1C[C@@H](C1CCC1)CC2 ZINC000725252782 538034734 /nfs/dbraw/zinc/03/47/34/538034734.db2.gz QBTUIXZCEWMGPB-VIFPVBQESA-N 0 0 223.341 3.009 10 30 BGEERN CCc1c(CS)noc1[C@H]1CC1(C)C ZINC000725252786 538034525 /nfs/dbraw/zinc/03/45/25/538034525.db2.gz QDHYQTXSRHWELB-MRVPVSSYSA-N 0 0 211.330 3.180 10 30 BGEERN CCc1c(CS)noc1[C@@H]1CC1(C)C ZINC000725252788 538034698 /nfs/dbraw/zinc/03/46/98/538034698.db2.gz QDHYQTXSRHWELB-QMMMGPOBSA-N 0 0 211.330 3.180 10 30 BGEERN CC1(C)CCCCc2c(CS)noc21 ZINC000725252951 538035365 /nfs/dbraw/zinc/03/53/65/538035365.db2.gz RRFBYNMTBLENRR-UHFFFAOYSA-N 0 0 211.330 3.108 10 30 BGEERN C[C@@H]1Cc2c(CS)noc2-c2ccccc21 ZINC000725253017 538034549 /nfs/dbraw/zinc/03/45/49/538034549.db2.gz RYLUMDGXDLGMCD-MRVPVSSYSA-N 0 0 231.320 3.431 10 30 BGEERN C[C@H]1Cc2c(CS)noc2-c2ccccc21 ZINC000725253018 538035335 /nfs/dbraw/zinc/03/53/35/538035335.db2.gz RYLUMDGXDLGMCD-QMMMGPOBSA-N 0 0 231.320 3.431 10 30 BGEERN C[C@@H]1CCC(C)(C)c2c(CS)noc21 ZINC000725253087 538036026 /nfs/dbraw/zinc/03/60/26/538036026.db2.gz VZVOBSGQSHLJPQ-SSDOTTSWSA-N 0 0 211.330 3.279 10 30 BGEERN C[C@H]1CCC(C)(C)c2c(CS)noc21 ZINC000725253088 538036423 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0 0 223.272 3.219 10 30 BGEERN Cc1c(CS)noc1-c1ccc(C)cc1 ZINC000725253724 538039851 /nfs/dbraw/zinc/03/98/51/538039851.db2.gz IEBDXPCPQBASAI-UHFFFAOYSA-N 0 0 219.309 3.388 10 30 BGEERN Cc1c(CS)noc1-c1cccc(C)c1 ZINC000725253726 538039425 /nfs/dbraw/zinc/03/94/25/538039425.db2.gz IHFUHWAOJAJYSR-UHFFFAOYSA-N 0 0 219.309 3.388 10 30 BGEERN SCc1noc2c1CC1(CCCC1)CC2 ZINC000725253742 538039385 /nfs/dbraw/zinc/03/93/85/538039385.db2.gz JLMCHVIHLFJUPK-UHFFFAOYSA-N 0 0 223.341 3.154 10 30 BGEERN SCc1cc(-c2cccc(Cl)c2)on1 ZINC000725253766 538039088 /nfs/dbraw/zinc/03/90/88/538039088.db2.gz KTBICQVNOJWFQV-UHFFFAOYSA-N 0 0 225.700 3.425 10 30 BGEERN Cc1c(CS)noc1-c1cccc(F)c1 ZINC000725253860 538038859 /nfs/dbraw/zinc/03/88/59/538038859.db2.gz NEQFJFIESGGYNA-UHFFFAOYSA-N 0 0 223.272 3.219 10 30 BGEERN SCc1noc2c1CCCC21CCCC1 ZINC000725253899 538039777 /nfs/dbraw/zinc/03/97/77/538039777.db2.gz PXWSMZFYWURRMC-UHFFFAOYSA-N 0 0 223.341 3.253 10 30 BGEERN Cc1cc(-c2cc(CS)no2)cs1 ZINC000725253928 538040635 /nfs/dbraw/zinc/04/06/35/538040635.db2.gz RJYUBOSDGAHKIM-UHFFFAOYSA-N 0 0 211.311 3.141 10 30 BGEERN Cc1c(CS)noc1-c1ccccc1F ZINC000725253963 538041876 /nfs/dbraw/zinc/04/18/76/538041876.db2.gz VFGCBDOOJSZNRB-UHFFFAOYSA-N 0 0 223.272 3.219 10 30 BGEERN CC1(C)Cc2onc(CS)c2C(C)(C)C1 ZINC000725253967 538041868 /nfs/dbraw/zinc/04/18/68/538041868.db2.gz VVHMOJJBHGSQJG-UHFFFAOYSA-N 0 0 225.357 3.354 10 30 BGEERN CCc1ccc(-c2cc(CS)no2)s1 ZINC000725253974 538041746 /nfs/dbraw/zinc/04/17/46/538041746.db2.gz WGZHQTAPZRPBFA-UHFFFAOYSA-N 0 0 225.338 3.395 10 30 BGEERN SCc1cc(-c2ccccc2Cl)on1 ZINC000725253980 538041823 /nfs/dbraw/zinc/04/18/23/538041823.db2.gz XCZOVNOAYYJOHJ-UHFFFAOYSA-N 0 0 225.700 3.425 10 30 BGEERN CCc1c(CS)noc1-c1ccccc1 ZINC000725253989 538041884 /nfs/dbraw/zinc/04/18/84/538041884.db2.gz XSYGNZUUHGQMCH-UHFFFAOYSA-N 0 0 219.309 3.334 10 30 BGEERN Cc1ccc(-c2cc(CS)no2)cc1F ZINC000725253998 538041283 /nfs/dbraw/zinc/04/12/83/538041283.db2.gz YRMDZJBWJXAEOI-UHFFFAOYSA-N 0 0 223.272 3.219 10 30 BGEERN C[C@@H]1c2ccccc2-c2onc(CS)c21 ZINC000725254013 538041758 /nfs/dbraw/zinc/04/17/58/538041758.db2.gz ZNCSFPSIFVVYMR-SSDOTTSWSA-N 0 0 217.293 3.237 10 30 BGEERN C[C@H]1c2ccccc2-c2onc(CS)c21 ZINC000725254014 538042929 /nfs/dbraw/zinc/04/29/29/538042929.db2.gz ZNCSFPSIFVVYMR-ZETCQYMHSA-N 0 0 217.293 3.237 10 30 BGEERN O=C[C@@]1(c2ccc(C(F)(F)F)cc2)C[C@H](F)C1 ZINC000725258902 538077145 /nfs/dbraw/zinc/07/71/45/538077145.db2.gz DVOWPGXJERHUBS-PHIMTYICSA-N 0 0 246.203 3.274 10 30 BGEERN CC(C)Cc1ccc([C@@]2(C=O)C[C@@H](F)C2)cc1 ZINC000725259011 538078609 /nfs/dbraw/zinc/07/86/09/538078609.db2.gz MUHJQMVRKKSEMX-GASCZTMLSA-N 0 0 234.314 3.454 10 30 BGEERN C=C(F)C1(CC(=O)OC)CCC(C)CC1 ZINC000725259667 582802787 /nfs/dbraw/zinc/80/27/87/582802787.db2.gz GHKRLGCYPOXQNA-UHFFFAOYSA-N 0 0 214.280 3.229 10 30 BGEERN C=C(F)[C@]1(CC(=O)OC)CCC[C@@H](C)C1 ZINC000725259890 538081086 /nfs/dbraw/zinc/08/10/86/538081086.db2.gz KQAQRBIGHPFGGO-BXKDBHETSA-N 0 0 214.280 3.229 10 30 BGEERN C=C(F)[C@@]1(CC(=O)OC)CCC[C@H](C)C1 ZINC000725259891 538080508 /nfs/dbraw/zinc/08/05/08/538080508.db2.gz KQAQRBIGHPFGGO-CABZTGNLSA-N 0 0 214.280 3.229 10 30 BGEERN C=C(F)[C@]1(CC(=O)OC)CCC[C@H](C)C1 ZINC000725259892 538081054 /nfs/dbraw/zinc/08/10/54/538081054.db2.gz KQAQRBIGHPFGGO-JOYOIKCWSA-N 0 0 214.280 3.229 10 30 BGEERN C=C(F)[C@@]1(CC(=O)OC)CCC[C@@H](C)C1 ZINC000725259893 582803705 /nfs/dbraw/zinc/80/37/05/582803705.db2.gz KQAQRBIGHPFGGO-SKDRFNHKSA-N 0 0 214.280 3.229 10 30 BGEERN C=C(F)[C@]1(CC(=O)OC)CC2CCC1CC2 ZINC000725260076 541334803 /nfs/dbraw/zinc/33/48/03/541334803.db2.gz NEDXTDOIIWBCHG-GCZXYKMCSA-N 0 0 226.291 3.229 10 30 BGEERN C=C(F)[C@@]1(CC(=O)OC)CC2CCC1CC2 ZINC000725260077 541334751 /nfs/dbraw/zinc/33/47/51/541334751.db2.gz NEDXTDOIIWBCHG-XIVSLSHWSA-N 0 0 226.291 3.229 10 30 BGEERN C=C(F)[C@]1(CC(=O)OC)CC[C@@H](C)[C@@H](C)C1 ZINC000725260149 541334462 /nfs/dbraw/zinc/33/44/62/541334462.db2.gz OFNHQPGCDKFIDK-GBIKHYSHSA-N 0 0 228.307 3.475 10 30 BGEERN C=C(F)[C@]1(CC(=O)OC)CC[C@@H](C)[C@H](C)C1 ZINC000725260151 541334485 /nfs/dbraw/zinc/33/44/85/541334485.db2.gz OFNHQPGCDKFIDK-GIPNMCIBSA-N 0 0 228.307 3.475 10 30 BGEERN C=C(F)[C@]1(CC(=O)OC)CC[C@H](C)[C@H](C)C1 ZINC000725260152 541334300 /nfs/dbraw/zinc/33/43/00/541334300.db2.gz OFNHQPGCDKFIDK-OPQQBVKSSA-N 0 0 228.307 3.475 10 30 BGEERN C=C(F)[C@]1(CC(=O)OC)CC[C@H](C)[C@@H](C)C1 ZINC000725260154 541334405 /nfs/dbraw/zinc/33/44/05/541334405.db2.gz OFNHQPGCDKFIDK-OUJBWJOFSA-N 0 0 228.307 3.475 10 30 BGEERN C=C(F)[C@@]1(CC(=O)OC)C[C@H](C)C[C@H](C)C1 ZINC000725260721 538083650 /nfs/dbraw/zinc/08/36/50/538083650.db2.gz YPYWFPXGPDAUNT-IWIIMEHWSA-N 0 0 228.307 3.475 10 30 BGEERN C=C(F)C1(CC(=O)OC)C[C@H](C)C[C@@H](C)C1 ZINC000725260722 538083893 /nfs/dbraw/zinc/08/38/93/538083893.db2.gz YPYWFPXGPDAUNT-NXEZZACHSA-N 0 0 228.307 3.475 10 30 BGEERN C=C(F)C1(CC(=O)OC)C[C@@H](C)C[C@H](C)C1 ZINC000725260723 538083950 /nfs/dbraw/zinc/08/39/50/538083950.db2.gz YPYWFPXGPDAUNT-UWVGGRQHSA-N 0 0 228.307 3.475 10 30 BGEERN CC(=O)C#Cc1ccc(C(F)(F)F)c(Cl)c1 ZINC000725261606 538086654 /nfs/dbraw/zinc/08/66/54/538086654.db2.gz IHWYHAVAPSBKEJ-UHFFFAOYSA-N 0 0 246.615 3.299 10 30 BGEERN CCn1cc(C(F)F)c(-c2ccc(C#N)cc2)n1 ZINC000725270233 538102574 /nfs/dbraw/zinc/10/25/74/538102574.db2.gz JEOKXKPOWVUOES-UHFFFAOYSA-N 0 0 247.248 3.379 10 30 BGEERN CCn1cc(C(F)F)c(-c2cccc(C#N)c2)n1 ZINC000725270490 538102243 /nfs/dbraw/zinc/10/22/43/538102243.db2.gz OXUSBDWGHWXVLQ-UHFFFAOYSA-N 0 0 247.248 3.379 10 30 BGEERN Cc1ccc(-c2nn(C)cc2C(F)F)cc1C#N ZINC000725270932 538102995 /nfs/dbraw/zinc/10/29/95/538102995.db2.gz UPSPTFMTCBOIQZ-UHFFFAOYSA-N 0 0 247.248 3.205 10 30 BGEERN C#CCCCNc1ccc2c(ccn2C)c1 ZINC000757124096 582499338 /nfs/dbraw/zinc/49/93/38/582499338.db2.gz BURBYWAQPCJTQR-UHFFFAOYSA-N 0 0 212.296 3.004 10 30 BGEERN C=C(C)CNc1ccc2c(ccn2C)c1 ZINC000757125595 582500716 /nfs/dbraw/zinc/50/07/16/582500716.db2.gz FDCPZTSYCOUCFN-UHFFFAOYSA-N 0 0 200.285 3.166 10 30 BGEERN C=C[C@H](C)N1C(=S)N=NC1c1ccccc1C ZINC000757127426 582502452 /nfs/dbraw/zinc/50/24/52/582502452.db2.gz CIGWOUIRGLSUEH-JTQLQIEISA-N 0 0 245.351 3.289 10 30 BGEERN C=C[C@@H](C)N1C(=S)N=NC1c1ccccc1C ZINC000757127434 582502694 /nfs/dbraw/zinc/50/26/94/582502694.db2.gz CIGWOUIRGLSUEH-SNVBAGLBSA-N 0 0 245.351 3.289 10 30 BGEERN C=C[C@H](C)N1C(=S)N=NC1c1cccc(C)c1 ZINC000757127638 582503435 /nfs/dbraw/zinc/50/34/35/582503435.db2.gz CXEFTZNYCXBQKR-JTQLQIEISA-N 0 0 245.351 3.289 10 30 BGEERN C=C[C@@H](C)N1C(=S)N=NC1c1cccc(C)c1 ZINC000757127640 582503237 /nfs/dbraw/zinc/50/32/37/582503237.db2.gz CXEFTZNYCXBQKR-SNVBAGLBSA-N 0 0 245.351 3.289 10 30 BGEERN C=C[C@@H](C)N1C(=S)N=NC1c1ccccc1F ZINC000757129999 582504624 /nfs/dbraw/zinc/50/46/24/582504624.db2.gz KOHSGZSRGKWECX-MRVPVSSYSA-N 0 0 249.314 3.120 10 30 BGEERN C=C[C@H](C)N1C(=S)N=NC1c1ccccc1F ZINC000757130004 582504993 /nfs/dbraw/zinc/50/49/93/582504993.db2.gz KOHSGZSRGKWECX-QMMMGPOBSA-N 0 0 249.314 3.120 10 30 BGEERN C=CC[C@@H](C)Nc1ccc2c(c1)CCN2C ZINC000757130487 582504843 /nfs/dbraw/zinc/50/48/43/582504843.db2.gz NJRURGLIKLZOGY-LLVKDONJSA-N 0 0 216.328 3.055 10 30 BGEERN C=CC[C@H](C)Nc1ccc2c(c1)CCN2C ZINC000757130587 582504826 /nfs/dbraw/zinc/50/48/26/582504826.db2.gz NJRURGLIKLZOGY-NSHDSACASA-N 0 0 216.328 3.055 10 30 BGEERN C=C[C@@H](C)N1C(=S)N=NC1c1ccc(F)cc1 ZINC000757130871 582504962 /nfs/dbraw/zinc/50/49/62/582504962.db2.gz MRKVNUIDXDMPDX-MRVPVSSYSA-N 0 0 249.314 3.120 10 30 BGEERN C=C[C@H](C)N1C(=S)N=NC1c1ccc(F)cc1 ZINC000757130874 582504748 /nfs/dbraw/zinc/50/47/48/582504748.db2.gz MRKVNUIDXDMPDX-QMMMGPOBSA-N 0 0 249.314 3.120 10 30 BGEERN C=C[C@H](C)N1C(=S)N=NC1c1ccc(C)cc1 ZINC000757132635 582507990 /nfs/dbraw/zinc/50/79/90/582507990.db2.gz QKLLRXZOXOHUED-JTQLQIEISA-N 0 0 245.351 3.289 10 30 BGEERN C=C[C@@H](C)N1C(=S)N=NC1c1ccc(C)cc1 ZINC000757132670 643256819 /nfs/dbraw/zinc/25/68/19/643256819.db2.gz QKLLRXZOXOHUED-SNVBAGLBSA-N 0 0 245.351 3.289 10 30 BGEERN Cn1ccc2cc(NCCCCC#N)ccc21 ZINC000757133650 582510187 /nfs/dbraw/zinc/51/01/87/582510187.db2.gz TXVUXMZUZXZGQU-UHFFFAOYSA-N 0 0 227.311 3.284 10 30 BGEERN C=CCCCCNc1ccc2c(c1)CCN2C ZINC000757133804 582510400 /nfs/dbraw/zinc/51/04/00/582510400.db2.gz UZJLKDPFEAWLGI-UHFFFAOYSA-N 0 0 230.355 3.447 10 30 BGEERN C=C[C@@H](C)N1C(=S)N=NC1c1cccc(F)c1 ZINC000757134300 582511625 /nfs/dbraw/zinc/51/16/25/582511625.db2.gz WVJOOMFBXMHACN-MRVPVSSYSA-N 0 0 249.314 3.120 10 30 BGEERN C=C[C@H](C)N1C(=S)N=NC1c1cccc(F)c1 ZINC000757134302 582511459 /nfs/dbraw/zinc/51/14/59/582511459.db2.gz WVJOOMFBXMHACN-QMMMGPOBSA-N 0 0 249.314 3.120 10 30 BGEERN C=C(CC)CNc1ccc2c(c1)CCN2C ZINC000757135100 582514203 /nfs/dbraw/zinc/51/42/03/582514203.db2.gz YSRWMLJIJDCBDH-UHFFFAOYSA-N 0 0 216.328 3.057 10 30 BGEERN N#CCCCCNc1cc2ccccc2[nH]1 ZINC000757136027 643276974 /nfs/dbraw/zinc/27/69/74/643276974.db2.gz KUHQGVFIBKTKEU-UHFFFAOYSA-N 0 0 213.284 3.274 10 30 BGEERN N#Cc1ccc(SC(F)F)c(F)c1 ZINC000757137100 586427112 /nfs/dbraw/zinc/42/71/12/586427112.db2.gz VEKAMDBDRHDSFF-UHFFFAOYSA-N 0 0 203.188 3.012 10 30 BGEERN Cc1cc(CC(C)(C)C=O)ccc1Cl ZINC000757147409 582531392 /nfs/dbraw/zinc/53/13/92/582531392.db2.gz BTYMXPPBOFNIDX-UHFFFAOYSA-N 0 0 210.704 3.416 10 30 BGEERN C=C(C)CONCc1ccc(Cl)c(C)c1 ZINC000757150447 582534780 /nfs/dbraw/zinc/53/47/80/582534780.db2.gz FMHNZAANGVLQEV-UHFFFAOYSA-N 0 0 225.719 3.246 10 30 BGEERN C=CC[C@@H](O)Cc1ccc(Cl)c(C)c1 ZINC000757152362 586429619 /nfs/dbraw/zinc/42/96/19/586429619.db2.gz KLFSATFTMRMZBO-LLVKDONJSA-N 0 0 210.704 3.128 10 30 BGEERN C=CC[C@H](O)Cc1ccc(Cl)c(C)c1 ZINC000757152363 586429542 /nfs/dbraw/zinc/42/95/42/586429542.db2.gz KLFSATFTMRMZBO-NSHDSACASA-N 0 0 210.704 3.128 10 30 BGEERN C=C[C@H](C)ONCc1ccc(Cl)c(C)c1 ZINC000757153314 582537728 /nfs/dbraw/zinc/53/77/28/582537728.db2.gz OKDYKIMZIMQRMB-JTQLQIEISA-N 0 0 225.719 3.244 10 30 BGEERN C=C[C@@H](C)ONCc1ccc(Cl)c(C)c1 ZINC000757153317 582537687 /nfs/dbraw/zinc/53/76/87/582537687.db2.gz OKDYKIMZIMQRMB-SNVBAGLBSA-N 0 0 225.719 3.244 10 30 BGEERN C=C(C)C(=O)Cc1ccc(Cl)c(C)c1 ZINC000757153636 582538911 /nfs/dbraw/zinc/53/89/11/582538911.db2.gz PFFPTXZNFHIPEQ-UHFFFAOYSA-N 0 0 208.688 3.336 10 30 BGEERN Cc1cc(CC2(C=O)CC2)ccc1Cl ZINC000757153999 586429534 /nfs/dbraw/zinc/42/95/34/586429534.db2.gz UEACGGIDGOMALH-UHFFFAOYSA-N 0 0 208.688 3.170 10 30 BGEERN C=C[C@@](C)(CO)Cc1ccc(Cl)c(C)c1 ZINC000757154058 582539406 /nfs/dbraw/zinc/53/94/06/582539406.db2.gz UYFHWHBAESFBTE-CYBMUJFWSA-N 0 0 224.731 3.376 10 30 BGEERN C=C[C@](C)(CO)Cc1ccc(Cl)c(C)c1 ZINC000757154060 582538819 /nfs/dbraw/zinc/53/88/19/582538819.db2.gz UYFHWHBAESFBTE-ZDUSSCGKSA-N 0 0 224.731 3.376 10 30 BGEERN CC=CC(=O)Cc1ccc(Cl)c(C)c1 ZINC000757154079 643346283 /nfs/dbraw/zinc/34/62/83/643346283.db2.gz VKKAQFWKZMVTDE-ONEGZZNKSA-N 0 0 208.688 3.336 10 30 BGEERN Cc1cc(CC2(C#N)CC2)ccc1Cl ZINC000757154477 643347102 /nfs/dbraw/zinc/34/71/02/643347102.db2.gz ZTIOIVQYHBFCCK-UHFFFAOYSA-N 0 0 205.688 3.495 10 30 BGEERN Cc1cc(CC2=CC(=O)CC2)ccc1Cl ZINC000757155941 582539625 /nfs/dbraw/zinc/53/96/25/582539625.db2.gz FTIXNRITNFVYCQ-UHFFFAOYSA-N 0 0 220.699 3.480 10 30 BGEERN Cc1cc(CC[C@@H](C)C=O)ccc1Cl ZINC000757156048 586430130 /nfs/dbraw/zinc/43/01/30/586430130.db2.gz HFSXBTULEHMACR-SECBINFHSA-N 0 0 210.704 3.416 10 30 BGEERN Cc1cc(CC[C@H](C)C=O)ccc1Cl ZINC000757156053 586430267 /nfs/dbraw/zinc/43/02/67/586430267.db2.gz HFSXBTULEHMACR-VIFPVBQESA-N 0 0 210.704 3.416 10 30 BGEERN CC[C@@H](S)c1ccc(OC)c(OC)c1 ZINC000757159305 586430516 /nfs/dbraw/zinc/43/05/16/586430516.db2.gz JGYFMQGIDIPFEQ-LLVKDONJSA-N 0 0 212.314 3.085 10 30 BGEERN CC[C@H](S)c1ccc(OC)c(OC)c1 ZINC000757159327 586430602 /nfs/dbraw/zinc/43/06/02/586430602.db2.gz JGYFMQGIDIPFEQ-NSHDSACASA-N 0 0 212.314 3.085 10 30 BGEERN FC(F)Oc1ccc(Cl)cc1CS ZINC000757159457 582540751 /nfs/dbraw/zinc/54/07/51/582540751.db2.gz BVRITPLBLYYGCA-UHFFFAOYSA-N 0 0 224.659 3.371 10 30 BGEERN SCc1ccc(N2CCCCC2)cc1 ZINC000757159564 582541413 /nfs/dbraw/zinc/54/14/13/582541413.db2.gz PJGJZXYFNWPGCU-UHFFFAOYSA-N 0 0 207.342 3.107 10 30 BGEERN Oc1c(Cl)cc(Cl)cc1CS ZINC000757160197 582543731 /nfs/dbraw/zinc/54/37/31/582543731.db2.gz LVCUJDHBHMMBCQ-UHFFFAOYSA-N 0 0 209.097 3.129 10 30 BGEERN S[C@@H]1CCCc2c3ccccc3[nH]c21 ZINC000757160369 582544415 /nfs/dbraw/zinc/54/44/15/582544415.db2.gz OAPZGHIIPOWFOS-LLVKDONJSA-N 0 0 203.310 3.475 10 30 BGEERN S[C@H]1CCCc2c3ccccc3[nH]c21 ZINC000757160383 582544347 /nfs/dbraw/zinc/54/43/47/582544347.db2.gz OAPZGHIIPOWFOS-NSHDSACASA-N 0 0 203.310 3.475 10 30 BGEERN CCC[C@H](S)c1cccc([N+](=O)[O-])c1 ZINC000757160980 586432155 /nfs/dbraw/zinc/43/21/55/586432155.db2.gz UEVQBFFVRZBWHJ-JTQLQIEISA-N 0 0 211.286 3.366 10 30 BGEERN CCC[C@@H](S)c1cccc([N+](=O)[O-])c1 ZINC000757160981 586431994 /nfs/dbraw/zinc/43/19/94/586431994.db2.gz UEVQBFFVRZBWHJ-SNVBAGLBSA-N 0 0 211.286 3.366 10 30 BGEERN CCO[C@@H]1C[C@@H](S)C12CCCCC2 ZINC000757161037 586432224 /nfs/dbraw/zinc/43/22/24/586432224.db2.gz WNCBJOVLCZCIOZ-NXEZZACHSA-N 0 0 200.347 3.044 10 30 BGEERN CCO[C@H]1C[C@H](S)C12CCCCC2 ZINC000757161042 586432204 /nfs/dbraw/zinc/43/22/04/586432204.db2.gz WNCBJOVLCZCIOZ-UWVGGRQHSA-N 0 0 200.347 3.044 10 30 BGEERN CCO[C@H]1C[C@@H](S)C12CCCCC2 ZINC000757161047 586431944 /nfs/dbraw/zinc/43/19/44/586431944.db2.gz WNCBJOVLCZCIOZ-VHSXEESVSA-N 0 0 200.347 3.044 10 30 BGEERN CCO[C@@H]1C[C@H](S)C12CCCCC2 ZINC000757161051 586432226 /nfs/dbraw/zinc/43/22/26/586432226.db2.gz WNCBJOVLCZCIOZ-ZJUUUORDSA-N 0 0 200.347 3.044 10 30 BGEERN Cc1sc(CS)cc1Br ZINC000757161058 586432390 /nfs/dbraw/zinc/43/23/90/586432390.db2.gz WRJVMLRYFVFLMG-UHFFFAOYSA-N 0 0 223.160 3.249 10 30 BGEERN C[C@@H](S)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000757161182 586431276 /nfs/dbraw/zinc/43/12/76/586431276.db2.gz XGNMYWZJSKXZAT-RXMQYKEDSA-N 0 0 217.677 3.239 10 30 BGEERN C[C@H](S)c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000757161188 586431223 /nfs/dbraw/zinc/43/12/23/586431223.db2.gz XGNMYWZJSKXZAT-YFKPBYRVSA-N 0 0 217.677 3.239 10 30 BGEERN Cc1cc(CCC[C@@H]2CO2)ccc1Cl ZINC000757161614 586431935 /nfs/dbraw/zinc/43/19/35/586431935.db2.gz WYBQSXGUHDRGIJ-LLVKDONJSA-N 0 0 210.704 3.370 10 30 BGEERN Cc1cc(CCC[C@H]2CO2)ccc1Cl ZINC000757161619 586432358 /nfs/dbraw/zinc/43/23/58/586432358.db2.gz WYBQSXGUHDRGIJ-NSHDSACASA-N 0 0 210.704 3.370 10 30 BGEERN CCc1ccc(CSC[C@H](C)C#N)o1 ZINC000757162727 582545365 /nfs/dbraw/zinc/54/53/65/582545365.db2.gz AQZDYXUYGNPNDJ-SECBINFHSA-N 0 0 209.314 3.235 10 30 BGEERN CCc1ccc(CSC[C@@H](C)C#N)o1 ZINC000757162737 582545665 /nfs/dbraw/zinc/54/56/65/582545665.db2.gz AQZDYXUYGNPNDJ-VIFPVBQESA-N 0 0 209.314 3.235 10 30 BGEERN Cc1ccoc1CSCC(C)(C)C#N ZINC000757163058 582545618 /nfs/dbraw/zinc/54/56/18/582545618.db2.gz CEKYWPHMERSROQ-UHFFFAOYSA-N 0 0 209.314 3.371 10 30 BGEERN Cc1ccoc1CSC[C@@H](C#N)C1CC1 ZINC000757163113 582545419 /nfs/dbraw/zinc/54/54/19/582545419.db2.gz CHFGLDBBKGWMPK-LLVKDONJSA-N 0 0 221.325 3.371 10 30 BGEERN Cc1ccoc1CSC[C@H](C#N)C1CC1 ZINC000757163118 582545489 /nfs/dbraw/zinc/54/54/89/582545489.db2.gz CHFGLDBBKGWMPK-NSHDSACASA-N 0 0 221.325 3.371 10 30 BGEERN FC(F)SCc1ccc(CS)o1 ZINC000757163365 582544871 /nfs/dbraw/zinc/54/48/71/582544871.db2.gz OERQRWZJXRGFPE-UHFFFAOYSA-N 0 0 210.270 3.165 10 30 BGEERN COc1cccc2cc([C@@H](C)S)oc21 ZINC000757163790 582544599 /nfs/dbraw/zinc/54/45/99/582544599.db2.gz SFSIOUQJMIQCGG-SSDOTTSWSA-N 0 0 208.282 3.432 10 30 BGEERN COc1cccc2cc([C@H](C)S)oc21 ZINC000757163796 582545535 /nfs/dbraw/zinc/54/55/35/582545535.db2.gz SFSIOUQJMIQCGG-ZETCQYMHSA-N 0 0 208.282 3.432 10 30 BGEERN C[C@@H](S)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000757163799 582545620 /nfs/dbraw/zinc/54/56/20/582545620.db2.gz SIDIJKHFTJTMPK-NXEZZACHSA-N 0 0 245.388 3.094 10 30 BGEERN C[C@H](S)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000757163801 582545602 /nfs/dbraw/zinc/54/56/02/582545602.db2.gz SIDIJKHFTJTMPK-UWVGGRQHSA-N 0 0 245.388 3.094 10 30 BGEERN C[C@H](S)C[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000757163804 582544650 /nfs/dbraw/zinc/54/46/50/582544650.db2.gz SIDIJKHFTJTMPK-VHSXEESVSA-N 0 0 245.388 3.094 10 30 BGEERN C[C@@H](S)C[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000757163806 582545083 /nfs/dbraw/zinc/54/50/83/582545083.db2.gz SIDIJKHFTJTMPK-ZJUUUORDSA-N 0 0 245.388 3.094 10 30 BGEERN CCc1ccc(CSCCS)o1 ZINC000757164529 582546060 /nfs/dbraw/zinc/54/60/60/582546060.db2.gz HSXKKILFPMOIJB-UHFFFAOYSA-N 0 0 202.344 3.005 10 30 BGEERN CCc1ccc(CSCCOCCS)o1 ZINC000757164676 582546217 /nfs/dbraw/zinc/54/62/17/582546217.db2.gz IFBKAQPJDCBAFU-UHFFFAOYSA-N 0 0 246.397 3.022 10 30 BGEERN Cc1ccoc1CSCCC[C@H]1CO1 ZINC000757164680 582546219 /nfs/dbraw/zinc/54/62/19/582546219.db2.gz IISSXFYQIOYBQJ-JTQLQIEISA-N 0 0 212.314 3.000 10 30 BGEERN Cc1ccoc1CSCCC[C@@H]1CO1 ZINC000757164681 582545762 /nfs/dbraw/zinc/54/57/62/582545762.db2.gz IISSXFYQIOYBQJ-SNVBAGLBSA-N 0 0 212.314 3.000 10 30 BGEERN C=C(CS)CSCc1occc1C ZINC000757165399 582547167 /nfs/dbraw/zinc/54/71/67/582547167.db2.gz KWMHLQNZYJCINY-UHFFFAOYSA-N 0 0 214.355 3.307 10 30 BGEERN Cc1ccoc1CSCC1(C#N)CC1 ZINC000757165516 582546703 /nfs/dbraw/zinc/54/67/03/582546703.db2.gz 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ZINC000757166258 582547760 /nfs/dbraw/zinc/54/77/60/582547760.db2.gz POMGXBMCEPAOIY-QMMMGPOBSA-N 0 0 216.371 3.387 10 30 BGEERN Cc1cc(Br)c(CS)s1 ZINC000757166454 582547590 /nfs/dbraw/zinc/54/75/90/582547590.db2.gz VFDGWFPILSLALC-UHFFFAOYSA-N 0 0 223.160 3.249 10 30 BGEERN CCc1ccc(CSC2=CC(=O)CC2)o1 ZINC000757166546 582547404 /nfs/dbraw/zinc/54/74/04/582547404.db2.gz QXGVVCKOJJTUBR-UHFFFAOYSA-N 0 0 222.309 3.322 10 30 BGEERN CC(C)(C)OC(=O)N1CC[C@@H](S)CC1(C)C ZINC000757166706 586432544 /nfs/dbraw/zinc/43/25/44/586432544.db2.gz WPJWTSKGTAEDBF-SECBINFHSA-N 0 0 245.388 3.094 10 30 BGEERN CC(C)(C)OC(=O)N1CC[C@H](S)CC1(C)C ZINC000757166729 586432503 /nfs/dbraw/zinc/43/25/03/586432503.db2.gz WPJWTSKGTAEDBF-VIFPVBQESA-N 0 0 245.388 3.094 10 30 BGEERN CCc1ccc(CSCCCS)o1 ZINC000757167328 582548903 /nfs/dbraw/zinc/54/89/03/582548903.db2.gz VOHZSRAVJHBTHG-UHFFFAOYSA-N 0 0 216.371 3.395 10 30 BGEERN Cc1ccoc1CSCCCS ZINC000757167355 582548839 /nfs/dbraw/zinc/54/88/39/582548839.db2.gz 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ZINC000757169030 582549255 /nfs/dbraw/zinc/54/92/55/582549255.db2.gz FNDGMPDKQXOXRY-SECBINFHSA-N 0 0 209.314 3.377 10 30 BGEERN CCc1ccc(CS[C@@H](C)CC#N)o1 ZINC000757169035 582549262 /nfs/dbraw/zinc/54/92/62/582549262.db2.gz FNDGMPDKQXOXRY-VIFPVBQESA-N 0 0 209.314 3.377 10 30 BGEERN C[C@H](CC#N)SCc1ccc(Cl)o1 ZINC000757169064 582549473 /nfs/dbraw/zinc/54/94/73/582549473.db2.gz FZUBAPJSYWUECS-SSDOTTSWSA-N 0 0 215.705 3.468 10 30 BGEERN C[C@@H](CC#N)SCc1ccc(Cl)o1 ZINC000757169066 582549568 /nfs/dbraw/zinc/54/95/68/582549568.db2.gz FZUBAPJSYWUECS-ZETCQYMHSA-N 0 0 215.705 3.468 10 30 BGEERN C[C@@H](C#N)SCc1ccc(Cl)o1 ZINC000757169069 582549658 /nfs/dbraw/zinc/54/96/58/582549658.db2.gz GAUGVDCQADCNGH-LURJTMIESA-N 0 0 201.678 3.078 10 30 BGEERN C[C@H](C#N)SCc1ccc(Cl)o1 ZINC000757169071 582549223 /nfs/dbraw/zinc/54/92/23/582549223.db2.gz GAUGVDCQADCNGH-ZCFIWIBFSA-N 0 0 201.678 3.078 10 30 BGEERN C[C@H](C#N)CSCc1ccc(Cl)o1 ZINC000757169441 582550693 /nfs/dbraw/zinc/55/06/93/582550693.db2.gz IGPADJAZRBJONC-SSDOTTSWSA-N 0 0 215.705 3.326 10 30 BGEERN C[C@@H](C#N)CSCc1ccc(Cl)o1 ZINC000757169445 582550729 /nfs/dbraw/zinc/55/07/29/582550729.db2.gz IGPADJAZRBJONC-ZETCQYMHSA-N 0 0 215.705 3.326 10 30 BGEERN N#CCCSCc1ccc(Cl)o1 ZINC000757169671 643353273 /nfs/dbraw/zinc/35/32/73/643353273.db2.gz LGCDTNHRBGGLTK-UHFFFAOYSA-N 0 0 201.678 3.080 10 30 BGEERN C[C@H](C#N)OCCSCc1ccc(Cl)o1 ZINC000757169685 582549797 /nfs/dbraw/zinc/54/97/97/582549797.db2.gz LQPRPSQAIYDWLO-MRVPVSSYSA-N 0 0 245.731 3.095 10 30 BGEERN C[C@@H](C#N)OCCSCc1ccc(Cl)o1 ZINC000757169699 582549969 /nfs/dbraw/zinc/54/99/69/582549969.db2.gz LQPRPSQAIYDWLO-QMMMGPOBSA-N 0 0 245.731 3.095 10 30 BGEERN CCc1ccc(CS[C@@H](C#N)CC)o1 ZINC000757169727 582549972 /nfs/dbraw/zinc/54/99/72/582549972.db2.gz MCGNXZRUEVUOIE-LLVKDONJSA-N 0 0 209.314 3.377 10 30 BGEERN CCc1ccc(CS[C@H](C#N)CC)o1 ZINC000757169729 582549974 /nfs/dbraw/zinc/54/99/74/582549974.db2.gz MCGNXZRUEVUOIE-NSHDSACASA-N 0 0 209.314 3.377 10 30 BGEERN SCCSCc1ccc(Cl)o1 ZINC000757169957 582549941 /nfs/dbraw/zinc/54/99/41/582549941.db2.gz NOLYWDSBBKWLEI-UHFFFAOYSA-N 0 0 208.735 3.096 10 30 BGEERN SCCCSCc1ccc(Cl)o1 ZINC000757170671 582550568 /nfs/dbraw/zinc/55/05/68/582550568.db2.gz QRDOVOYDPTYOKZ-UHFFFAOYSA-N 0 0 222.762 3.486 10 30 BGEERN N#CC1(CSCc2ccc(Cl)o2)CC1 ZINC000757170851 582550731 /nfs/dbraw/zinc/55/07/31/582550731.db2.gz RBHVQLWRYZZYHH-UHFFFAOYSA-N 0 0 227.716 3.470 10 30 BGEERN CCc1ccc(CSCCC[C@@H]2CO2)o1 ZINC000757171448 643353623 /nfs/dbraw/zinc/35/36/23/643353623.db2.gz UAPMFUZJIJPWJU-LLVKDONJSA-N 0 0 226.341 3.254 10 30 BGEERN CCc1ccc(CSCCC[C@H]2CO2)o1 ZINC000757171451 582551421 /nfs/dbraw/zinc/55/14/21/582551421.db2.gz UAPMFUZJIJPWJU-NSHDSACASA-N 0 0 226.341 3.254 10 30 BGEERN C#CCCSCc1ccc(Cl)o1 ZINC000757171538 582551309 /nfs/dbraw/zinc/55/13/09/582551309.db2.gz URVGEKJAHSFMJS-UHFFFAOYSA-N 0 0 200.690 3.190 10 30 BGEERN N#CCCCSCc1ccc(Cl)o1 ZINC000757172472 582552051 /nfs/dbraw/zinc/55/20/51/582552051.db2.gz XSRMLYZRTNILHY-UHFFFAOYSA-N 0 0 215.705 3.470 10 30 BGEERN N#CCCOCCSCc1ccc(Cl)o1 ZINC000757172762 582551992 /nfs/dbraw/zinc/55/19/92/582551992.db2.gz ZTOSTBHLGOTGMZ-UHFFFAOYSA-N 0 0 245.731 3.096 10 30 BGEERN Clc1ccc(CSCCC[C@@H]2CO2)o1 ZINC000757172767 582551795 /nfs/dbraw/zinc/55/17/95/582551795.db2.gz ZXMIAOHGEWYTGL-MRVPVSSYSA-N 0 0 232.732 3.345 10 30 BGEERN Clc1ccc(CSCCC[C@H]2CO2)o1 ZINC000757172768 582551957 /nfs/dbraw/zinc/55/19/57/582551957.db2.gz ZXMIAOHGEWYTGL-QMMMGPOBSA-N 0 0 232.732 3.345 10 30 BGEERN C#C[C@H](OC(=O)NC1CCCC1)c1ccccc1 ZINC000757190488 586435634 /nfs/dbraw/zinc/43/56/34/586435634.db2.gz PNNBDSPPCSKUOF-AWEZNQCLSA-N 0 0 243.306 3.030 10 30 BGEERN C#C[C@@H](OC(=O)NC1CCCC1)c1ccccc1 ZINC000757190489 643360814 /nfs/dbraw/zinc/36/08/14/643360814.db2.gz PNNBDSPPCSKUOF-CQSZACIVSA-N 0 0 243.306 3.030 10 30 BGEERN Cc1nn(C2CCC(C)(C)CC2)cc1C#N ZINC000757192574 586436113 /nfs/dbraw/zinc/43/61/13/586436113.db2.gz WQKVIUHIZSZTJS-UHFFFAOYSA-N 0 0 217.316 3.205 10 30 BGEERN CC1(c2ccc(-c3ccc(C#N)nn3)cc2)CC1 ZINC000757572264 586463046 /nfs/dbraw/zinc/46/30/46/586463046.db2.gz PXSDYVVLRAVOAJ-UHFFFAOYSA-N 0 0 235.290 3.067 10 30 BGEERN CC(=NO)c1cn(C)c2cc(Cl)ccc12 ZINC000950757310 712726370 /nfs/dbraw/zinc/72/63/70/712726370.db2.gz SCIULEACWTTXID-UHFFFAOYSA-N 0 0 222.675 3.030 10 30 BGEERN