smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(C)Cc1ccc2c(N)c(C#N)sc2n1 ZINC000059366637 187322477 /nfs/dbraw/zinc/32/24/77/187322477.db2.gz QULKDWOATPSKHL-UHFFFAOYSA-N 0 0 231.324 2.949 40 30 BFEBRN Cc1cc(Cl)ccc1N1C[C@H](C#N)CC1=O ZINC000011894270 178068031 /nfs/dbraw/zinc/06/80/31/178068031.db2.gz UWVMVKQPOSZCGT-VIFPVBQESA-N 0 0 234.686 2.525 40 30 BFEBRN Cc1cc(NC=CC(=O)c2ccccc2)on1 ZINC000016284068 178111534 /nfs/dbraw/zinc/11/15/34/178111534.db2.gz FNHIXRVFZFPWKS-FPLPWBNLSA-N 0 0 228.251 2.792 40 30 BFEBRN C=C(C)[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000072207957 259315140 /nfs/dbraw/zinc/31/51/40/259315140.db2.gz WYGWDWVOEABTCU-JTQLQIEISA-N 0 0 211.305 2.962 40 30 BFEBRN O=[N+]([O-])c1cccc(/C=N/N=C/c2ccco2)c1 ZINC000001709298 342710408 /nfs/dbraw/zinc/71/04/08/342710408.db2.gz TUFHPZLBLIAGJU-UQNWOCKMSA-N 0 0 243.222 2.641 40 30 BFEBRN C=CC[C@@](C#N)(C(=O)OCC)/C(C)=C/CC ZINC000001716513 342710909 /nfs/dbraw/zinc/71/09/09/342710909.db2.gz YLNSVSVUJNMTES-YKWSONSWSA-N 0 0 221.300 2.992 40 30 BFEBRN C=CC[C@](C#N)(C(=O)OCC)/C(C)=C/CC ZINC000001716511 342710968 /nfs/dbraw/zinc/71/09/68/342710968.db2.gz YLNSVSVUJNMTES-RUNBWSAHSA-N 0 0 221.300 2.992 40 30 BFEBRN CC(=O)C(=Cc1c[nH]c2ccccc12)C(C)=O ZINC000001745429 342712016 /nfs/dbraw/zinc/71/20/16/342712016.db2.gz JUOPPGQXDUIMMV-UHFFFAOYSA-N 0 0 227.263 2.729 40 30 BFEBRN CN(C)c1ccc(C=[NH+][N-]c2ccccn2)cc1 ZINC000004421384 342748097 /nfs/dbraw/zinc/74/80/97/342748097.db2.gz AODUIAGAJDMVAK-LFIBNONCSA-N 0 0 240.310 2.594 40 30 BFEBRN Cc1cc(C)nc(/N=C/c2ccccc2)n1 ZINC000005541384 342765610 /nfs/dbraw/zinc/76/56/10/342765610.db2.gz XNPRCYLJHGSQKP-NTEUORMPSA-N 0 0 211.268 2.844 40 30 BFEBRN C=CC[C@]12CCC(=O)C=C1CCC1(C2)OCCO1 ZINC000005601132 342766980 /nfs/dbraw/zinc/76/69/80/342766980.db2.gz IEGFKZPXGZISTN-CQSZACIVSA-N 0 0 248.322 2.765 40 30 BFEBRN O=[N+]([O-])c1ccc(/C=N/N=C\c2ccco2)cc1 ZINC000008637370 342801441 /nfs/dbraw/zinc/80/14/41/342801441.db2.gz ZGMLBZYISUQBET-MGDWIPCISA-N 0 0 243.222 2.641 40 30 BFEBRN CCOc1ccc(NC(=S)NC2CC2)cc1 ZINC000007522776 342791710 /nfs/dbraw/zinc/79/17/10/342791710.db2.gz IBBSNZFHKHQHBK-UHFFFAOYSA-N 0 0 236.340 2.945 40 30 BFEBRN CC[C@@H](C#N)N[C@H](C)Cc1ccccc1 ZINC000031937858 342792388 /nfs/dbraw/zinc/79/23/88/342792388.db2.gz XSFNXMWYXXKEGX-YPMHNXCESA-N 0 0 202.301 2.509 40 30 BFEBRN CN(C)[C@H](C#N)c1ccc(Cl)c(F)c1 ZINC000043391424 342793850 /nfs/dbraw/zinc/79/38/50/342793850.db2.gz SWWAMZQEFPRSJP-SNVBAGLBSA-N 0 0 212.655 2.605 40 30 BFEBRN CCCN(CCC)c1cc(C)c(C#N)cn1 ZINC000072223281 259320861 /nfs/dbraw/zinc/32/08/61/259320861.db2.gz CQNKCXMSNREFSC-UHFFFAOYSA-N 0 0 217.316 2.888 40 30 BFEBRN C[C@@H]1C[C@@H](C=O)c2ccccc2N1C(=O)C1CC1 ZINC000217549183 398321777 /nfs/dbraw/zinc/32/17/77/398321777.db2.gz AHDPIFMVEJIYBV-PWSUYJOCSA-N 0 0 243.306 2.504 40 30 BFEBRN CO[P@](C)(=O)/C(Cc1ccccc1)=N\O ZINC000017254117 342922785 /nfs/dbraw/zinc/92/27/85/342922785.db2.gz NFNSCRWAQXPMNQ-WOLCWHLNSA-N 0 0 227.200 2.571 40 30 BFEBRN CC/C=C(\CCC)[C@](C)(C#N)C(=O)OC ZINC000016929453 342917235 /nfs/dbraw/zinc/91/72/35/342917235.db2.gz MLISISAHOURVHQ-PMDBQALLSA-N 0 0 209.289 2.826 40 30 BFEBRN CCOc1ccc(C(=O)CC#N)cc1OCC ZINC000019503702 342950063 /nfs/dbraw/zinc/95/00/63/342950063.db2.gz RDOLTSYVWLBBNH-UHFFFAOYSA-N 0 0 233.267 2.580 40 30 BFEBRN C=CC[C@@H](O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000083302393 259337045 /nfs/dbraw/zinc/33/70/45/259337045.db2.gz VNIDULDASAJSNG-ANYFNZRUSA-N 0 0 219.240 2.545 40 30 BFEBRN Cc1ccc(CNC2=CC(=O)CCC2)cc1 ZINC000022127108 343040800 /nfs/dbraw/zinc/04/08/00/343040800.db2.gz LHEYITQFVPVFBU-UHFFFAOYSA-N 0 0 215.296 2.722 40 30 BFEBRN C[Si](C)(C)C#C[C@@H](O)c1ccccc1[N+](=O)[O-] ZINC000199841678 343108212 /nfs/dbraw/zinc/10/82/12/343108212.db2.gz MSHSXRHDQCGHPC-GFCCVEGCSA-N 0 0 249.342 2.509 40 30 BFEBRN Cc1cccc2sc(N=NC(C)C)nc21 ZINC000045946589 187233138 /nfs/dbraw/zinc/23/31/38/187233138.db2.gz QVBFAWHLTFXLQC-UHFFFAOYSA-N 0 0 219.313 2.834 40 30 BFEBRN CC(=O)CC(F)(F)C(F)(F)C(F)(F)F ZINC000002526238 187245909 /nfs/dbraw/zinc/24/59/09/187245909.db2.gz HXAYZDVVQAKLDA-UHFFFAOYSA-N 0 0 226.091 2.798 40 30 BFEBRN N#Cc1ccc(C2CCC3(CC2)OCCO3)cc1 ZINC000021984637 187253715 /nfs/dbraw/zinc/25/37/15/187253715.db2.gz WRYSOYQQVCTJIL-UHFFFAOYSA-N 0 0 243.306 2.959 40 30 BFEBRN C[C@H]1CC[C@@H]1COc1cccc(C#N)c1 ZINC000096526447 187288575 /nfs/dbraw/zinc/28/85/75/187288575.db2.gz VZDSLOFYZRUPDF-CMPLNLGQSA-N 0 0 201.269 2.983 40 30 BFEBRN N#Cc1c(F)c(F)ccc1OC(F)(F)F ZINC000396089199 344599049 /nfs/dbraw/zinc/59/90/49/344599049.db2.gz UVFLKHNEJCICDU-UHFFFAOYSA-N 0 0 223.100 2.735 40 30 BFEBRN C=CC(C)(C)c1cc(O)c(OC)cc1O ZINC000001578582 187301243 /nfs/dbraw/zinc/30/12/43/187301243.db2.gz WRBTYJYLTOSFCV-UHFFFAOYSA-N 0 0 208.257 2.570 40 30 BFEBRN CC1(C)CC(=O)C=C(Nc2ccccn2)C1 ZINC000000246218 345422332 /nfs/dbraw/zinc/42/23/32/345422332.db2.gz SGWKQYUGWYUIOG-UHFFFAOYSA-N 0 0 216.284 2.767 40 30 BFEBRN COc1cccc(C(=O)/C=C/c2ccccn2)c1 ZINC000034103229 345816886 /nfs/dbraw/zinc/81/68/86/345816886.db2.gz LDLLBUNUGIFMJK-CMDGGOBGSA-N 0 0 239.274 2.986 40 30 BFEBRN C[Si](C)(C)C#C[C@H](O)c1ccccc1[N+](=O)[O-] ZINC000199841650 345847103 /nfs/dbraw/zinc/84/71/03/345847103.db2.gz MSHSXRHDQCGHPC-LBPRGKRZSA-N 0 0 249.342 2.509 40 30 BFEBRN CCO/N=C/c1c(C)[nH]c2ccccc12 ZINC000017695918 187311963 /nfs/dbraw/zinc/31/19/63/187311963.db2.gz RUMVSNUTJCJULV-MDWZMJQESA-N 0 0 202.257 2.847 40 30 BFEBRN CC(=O)[C@@H](C#N)c1ccc(F)cc1Cl ZINC000062610273 346124899 /nfs/dbraw/zinc/12/48/99/346124899.db2.gz OETUACOSRMQVSB-SECBINFHSA-N 0 0 211.623 2.675 40 30 BFEBRN C/C=C/C=N/N(C)C(=N)c1ccccc1 ZINC000003122903 346288927 /nfs/dbraw/zinc/28/89/27/346288927.db2.gz VRLMXMWOCCSAIT-PARYLMMCSA-N 0 0 201.273 2.506 40 30 BFEBRN CCn1cccc1C=NNc1ccccc1 ZINC000408937553 346350015 /nfs/dbraw/zinc/35/00/15/346350015.db2.gz RBPUYKGDQWVXPV-SDNWHVSQSA-N 0 0 213.284 2.954 40 30 BFEBRN CCCCCCCCCC[NH2+]CC(=O)[O-] ZINC000001614541 346459608 /nfs/dbraw/zinc/45/96/08/346459608.db2.gz FXHYAXBIUKRLLT-UHFFFAOYSA-N 0 0 215.337 2.801 40 30 BFEBRN C=CCOC(=O)[C@H]1[C@@H](C=C(C)C)C1(C)C ZINC000001608555 346460016 /nfs/dbraw/zinc/46/00/16/346460016.db2.gz HWLGQBWMTVDBMJ-GHMZBOCLSA-N 0 0 208.301 2.954 40 30 BFEBRN Cc1ccccc1-c1nnc(SCC#N)o1 ZINC000004927622 179240327 /nfs/dbraw/zinc/24/03/27/179240327.db2.gz TVINHDWQZKKDGU-UHFFFAOYSA-N 0 0 231.280 2.661 40 30 BFEBRN Cc1ccccc1Cn1c(C#N)cc(N)c1Cl ZINC000225890127 179293058 /nfs/dbraw/zinc/29/30/58/179293058.db2.gz PGXNEMAVHRXFCP-UHFFFAOYSA-N 0 0 245.713 2.952 40 30 BFEBRN C=C(CO[C@@H]1CCCCO1)c1ccccn1 ZINC000005282982 348722229 /nfs/dbraw/zinc/72/22/29/348722229.db2.gz IJRXTLVXDPEHAA-CYBMUJFWSA-N 0 0 219.284 2.638 40 30 BFEBRN Cn1ccnc1C=NNc1ccccc1Cl ZINC000005907250 349209191 /nfs/dbraw/zinc/20/91/91/349209191.db2.gz GQFSTQWSHTWJKR-RIYZIHGNSA-N 0 0 234.690 2.520 40 30 BFEBRN Cc1nc2ccccc2n1[C@@H]1CCC/C1=N\O ZINC000005337948 180104316 /nfs/dbraw/zinc/10/43/16/180104316.db2.gz MXUDEFDANMBUBS-WDGDVPDHSA-N 0 0 229.283 2.900 40 30 BFEBRN Cc1nc2ccccc2n1[C@H]1CCC/C1=N\O ZINC000005337950 180104427 /nfs/dbraw/zinc/10/44/27/180104427.db2.gz MXUDEFDANMBUBS-JMRXEAOASA-N 0 0 229.283 2.900 40 30 BFEBRN CCO/C=N/c1cccc([N+](=O)[O-])c1C ZINC000100173008 191062277 /nfs/dbraw/zinc/06/22/77/191062277.db2.gz NONIOTXCYPEXMP-YRNVUSSQSA-N 0 0 208.217 2.600 40 30 in-vitro BFEBRN C#CCn1c(C(=O)OCC)cc2sc(C)cc21 ZINC000001338244 191113297 /nfs/dbraw/zinc/11/32/97/191113297.db2.gz CKGPJOLADUICGG-UHFFFAOYSA-N 0 0 247.319 2.821 40 30 BFEBRN ClC(Cl)(Cl)/C=N\c1ncccn1 ZINC000104206102 180568846 /nfs/dbraw/zinc/56/88/46/180568846.db2.gz AWDYVYGWIXPIDG-QCDXTXTGSA-N 0 0 224.478 2.549 40 30 BFEBRN CC(=O)C=CNc1ccc(Br)cc1 ZINC000064220197 187957898 /nfs/dbraw/zinc/95/78/98/187957898.db2.gz RNHUFXBMBDNHCR-VOTSOKGWSA-N 0 0 240.100 2.964 40 30 BFEBRN C=CCSc1ccc(OC)cc1OC ZINC000095733134 188015599 /nfs/dbraw/zinc/01/55/99/188015599.db2.gz ZGZMHWKIPIGZRB-UHFFFAOYSA-N 0 0 210.298 2.982 40 30 BFEBRN CN(C)c1ccc(/C=N\N=C\c2ccco2)cc1 ZINC000004825060 188276449 /nfs/dbraw/zinc/27/64/49/188276449.db2.gz YGENLWYNHAZKMQ-MBKDJOQRSA-N 0 0 241.294 2.799 40 30 BFEBRN CC1(C)C[C@H](Nc2ccccc2)C(C#N)C1=O ZINC000005607502 188277429 /nfs/dbraw/zinc/27/74/29/188277429.db2.gz JEQBRSULBAZRLJ-NEPJUHHUSA-N 0 0 228.295 2.606 40 30 BFEBRN Cc1cccc(/C=N\N=C/c2cccc(C)n2)n1 ZINC000012495299 188279433 /nfs/dbraw/zinc/27/94/33/188279433.db2.gz VSJRZCZUEFIXFC-VULZFCBJSA-N 0 0 238.294 2.546 40 30 BFEBRN CCC/C=C(\CC)[C@@H]1O[C@H]1C(=O)OC(C)C ZINC000017003304 188280440 /nfs/dbraw/zinc/28/04/40/188280440.db2.gz COVXIMCIMZBJSV-ALQBXHKQSA-N 0 0 226.316 2.842 40 30 BFEBRN CCC/C=C(\CC)[C@H]1O[C@H]1C(=O)OC(C)C ZINC000038206876 188290436 /nfs/dbraw/zinc/29/04/36/188290436.db2.gz COVXIMCIMZBJSV-BXAYLQTHSA-N 0 0 226.316 2.842 40 30 BFEBRN Cc1cc(C)cc(NC(=O)C2(C#N)CC2)c1 ZINC000156829361 188330846 /nfs/dbraw/zinc/33/08/46/188330846.db2.gz APQGGBOSQIYNDB-UHFFFAOYSA-N 0 0 214.268 2.546 40 30 BFEBRN C=CC[C@@H]1C=CC[C@@H](CC=C)N1C(C)=O ZINC000000134064 188333526 /nfs/dbraw/zinc/33/35/26/188333526.db2.gz VGMRLIHUGUAMLX-CHWSQXEVSA-N 0 0 205.301 2.684 40 30 BFEBRN CC(=O)c1ccc(C#N)cc1Br ZINC000169799901 188338846 /nfs/dbraw/zinc/33/88/46/188338846.db2.gz KYIGKPZOSZSXGB-UHFFFAOYSA-N 0 0 224.057 2.523 40 30 BFEBRN C=C1CCC[C@]2(C)CC[C@H]([C@](C)(O)CO)C[C@@H]12 ZINC000015208652 188344892 /nfs/dbraw/zinc/34/48/92/188344892.db2.gz FUUSVPZQXDAJBK-BYNSBNAKSA-N 0 0 238.371 2.892 40 30 biogenic,in-vitro BFEBRN CCc1ccc(C#N)n1Cc1ccccc1 ZINC000226022395 188358208 /nfs/dbraw/zinc/35/82/08/188358208.db2.gz LVNHQROIQMIFPT-UHFFFAOYSA-N 0 0 210.280 2.970 40 30 BFEBRN N#CC1(COCc2ccccc2)CCC1 ZINC000085390327 181028706 /nfs/dbraw/zinc/02/87/06/181028706.db2.gz FFLBGAKNJNLTQG-UHFFFAOYSA-N 0 0 201.269 2.897 40 30 BFEBRN N#CC1(c2ccccc2[N+](=O)[O-])CCCC1 ZINC000010372745 181031670 /nfs/dbraw/zinc/03/16/70/181031670.db2.gz JNLTVPSNJCIFKD-UHFFFAOYSA-N 0 0 216.240 2.930 40 30 BFEBRN N#CC1(C(=O)NC2CCCCCCC2)CC1 ZINC000156820740 181028935 /nfs/dbraw/zinc/02/89/35/181028935.db2.gz LSWXJPJHNDAWBT-UHFFFAOYSA-N 0 0 220.316 2.519 40 30 BFEBRN N#CCNCc1ccc(-c2ccc(F)cc2)o1 ZINC000022076499 181043236 /nfs/dbraw/zinc/04/32/36/181043236.db2.gz ODZFANUAQDPYKA-UHFFFAOYSA-N 0 0 230.242 2.699 40 30 BFEBRN N#CC[C@H](C(=O)c1cccnc1)c1ccccc1 ZINC000006575710 181045700 /nfs/dbraw/zinc/04/57/00/181045700.db2.gz RMPSWTOARDWNGI-AWEZNQCLSA-N 0 0 236.274 2.962 40 30 BFEBRN N#CC[C@@H]1Cc2c3ccccc3[nH]c2C(=O)C1 ZINC000004982815 181046482 /nfs/dbraw/zinc/04/64/82/181046482.db2.gz MQUZKNZMUMRHBL-SECBINFHSA-N 0 0 224.263 2.827 40 30 BFEBRN N#Cc1c2c(c([C@@H]3CCCO3)nc1Cl)CCC2 ZINC000096509701 181073605 /nfs/dbraw/zinc/07/36/05/181073605.db2.gz DHGOTVHAAADQEC-NSHDSACASA-N 0 0 248.713 2.947 40 30 BFEBRN N#Cc1cc(-c2ccco2)nc(Cl)c1C#N ZINC000078549538 181082195 /nfs/dbraw/zinc/08/21/95/181082195.db2.gz FJPKCDFKCJVXDD-UHFFFAOYSA-N 0 0 229.626 2.738 40 30 BFEBRN N#Cc1cc(-c2ccc(Cl)cc2)on1 ZINC000032010409 181080674 /nfs/dbraw/zinc/08/06/74/181080674.db2.gz BYSUZTAXUYYSEV-UHFFFAOYSA-N 0 0 204.616 2.867 40 30 BFEBRN N#Cc1cc2cnn(-c3ccccc3)c2cc1C#N ZINC000066091642 181094158 /nfs/dbraw/zinc/09/41/58/181094158.db2.gz NOFHNAPPWMHQHR-UHFFFAOYSA-N 0 0 244.257 2.769 40 30 BFEBRN N#Cc1ccc(-c2ccc(Cl)nn2)cc1 ZINC000001437383 181094908 /nfs/dbraw/zinc/09/49/08/181094908.db2.gz PXZYQWCHWCOZAL-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1cc(N)ccc1NC1CCCCC1 ZINC000020134960 181089201 /nfs/dbraw/zinc/08/92/01/181089201.db2.gz ANDODKBPUAUBPS-UHFFFAOYSA-N 0 0 215.300 2.885 40 30 BFEBRN N#Cc1cc(N)c(Cl)n1Cc1ccc(F)cc1 ZINC000225890316 181089209 /nfs/dbraw/zinc/08/92/09/181089209.db2.gz NENIGSTVFAZWJB-UHFFFAOYSA-N 0 0 249.676 2.783 40 30 BFEBRN N#Cc1ccc(NC2=CC(=O)CCC2)cc1 ZINC000004235215 181119595 /nfs/dbraw/zinc/11/95/95/181119595.db2.gz JBVLMFSUYXCSSX-UHFFFAOYSA-N 0 0 212.252 2.607 40 30 BFEBRN N#Cc1ccc(OCc2ccc(F)cc2)c(N)c1 ZINC000042410772 181128247 /nfs/dbraw/zinc/12/82/47/181128247.db2.gz HHFSPZDOUQPKKP-UHFFFAOYSA-N 0 0 242.253 2.859 40 30 BFEBRN N#Cc1ccccc1CNCc1ccccc1C#N ZINC000091362335 181145044 /nfs/dbraw/zinc/14/50/44/181145044.db2.gz PPKRXBMOVMVBIW-UHFFFAOYSA-N 0 0 247.301 2.720 40 30 BFEBRN N#Cc1cn(-c2cccc(C(F)(F)F)c2)cn1 ZINC000217745617 181161227 /nfs/dbraw/zinc/16/12/27/181161227.db2.gz FWMMYRUVESTWRC-UHFFFAOYSA-N 0 0 237.184 2.763 40 30 BFEBRN N#Cc1sc(-c2ccccc2)cc1N ZINC000016696882 181177333 /nfs/dbraw/zinc/17/73/33/181177333.db2.gz AYJOWWJCBULTIM-UHFFFAOYSA-N 0 0 200.266 2.869 40 30 BFEBRN C=CCc1ccccc1N[C@H](C)C(=O)OCC ZINC000005499697 355357857 /nfs/dbraw/zinc/35/78/57/355357857.db2.gz RNBKSEPMCDCHAT-LLVKDONJSA-N 0 0 233.311 2.779 40 30 BFEBRN CCCCCn1nc(C(C)C)c(C#N)c1N ZINC000225835818 168751224 /nfs/dbraw/zinc/75/12/24/168751224.db2.gz BZHRVZTVMNWXQO-UHFFFAOYSA-N 0 0 220.320 2.651 40 30 BFEBRN C=C(Br)CNC(=O)C1CCCCC1 ZINC000001697498 355910046 /nfs/dbraw/zinc/91/00/46/355910046.db2.gz SLUYDJPXDLADFL-UHFFFAOYSA-N 0 0 246.148 2.592 40 30 BFEBRN C=C(C)CNC(=S)N1[C@H](C)CCC[C@@H]1C ZINC000016608850 355888612 /nfs/dbraw/zinc/88/86/12/355888612.db2.gz YWSAZLGRVPIBES-PHIMTYICSA-N 0 0 226.389 2.700 40 30 BFEBRN COC1(OC)CC(C#N)(c2cccc(C)c2C)C1 ZINC000685936895 538759005 /nfs/dbraw/zinc/75/90/05/538759005.db2.gz BTOZSYJXVKKFPT-UHFFFAOYSA-N 0 0 245.322 2.848 40 30 BFEBRN C=C[C@H](C)NC(=S)Nc1ccnc(Cl)c1 ZINC000016576236 359346810 /nfs/dbraw/zinc/34/68/10/359346810.db2.gz RPGGHFHYTKJHOL-ZETCQYMHSA-N 0 0 241.747 2.596 40 30 BFEBRN N#CCN(Cc1ccco1)c1ccccc1 ZINC000005331744 360488472 /nfs/dbraw/zinc/48/84/72/360488472.db2.gz LKFPVECRSFDQNO-UHFFFAOYSA-N 0 0 212.252 2.810 40 30 BFEBRN CC(C)(C)C(=O)C=CNc1ccc2c(c1)OCO2 ZINC000033795427 368408208 /nfs/dbraw/zinc/40/82/08/368408208.db2.gz ASMFVLJEMWFGQK-VOTSOKGWSA-N 0 0 247.294 2.956 40 30 BFEBRN C=C1C[C@@]2(CCCc3ccccc32)OC1=O ZINC000005157437 369005496 /nfs/dbraw/zinc/00/54/96/369005496.db2.gz ISIQOXGBFBNCCJ-CQSZACIVSA-N 0 0 214.264 2.721 40 30 BFEBRN C#CC[C@](C)(O)c1ccc(Br)cc1 ZINC000063076733 370128430 /nfs/dbraw/zinc/12/84/30/370128430.db2.gz CQVDSRPULLALKA-NSHDSACASA-N 0 0 239.112 2.680 40 30 BFEBRN C#CC[C@@](C)(O)c1cccc(Br)c1 ZINC000063076734 370129111 /nfs/dbraw/zinc/12/91/11/370129111.db2.gz CTSKPUMKMYFJKS-LLVKDONJSA-N 0 0 239.112 2.680 40 30 BFEBRN C[C@H]1CCC[C@@H](Oc2cncc(C#N)c2)C1 ZINC000242539057 259544496 /nfs/dbraw/zinc/54/44/96/259544496.db2.gz JNCDTVCFMCUZJZ-CMPLNLGQSA-N 0 0 216.284 2.911 40 30 BFEBRN O=C(/C=C\c1cccnc1)/C=C\c1cccnc1 ZINC000029589904 181849964 /nfs/dbraw/zinc/84/99/64/181849964.db2.gz UWILVEPRHIRCJK-SFECMWDFSA-N 0 0 236.274 2.772 40 30 BFEBRN O=C(CS)Nc1ccc(SC(F)F)cc1 ZINC000005234507 182005658 /nfs/dbraw/zinc/00/56/58/182005658.db2.gz XSVWNLPWVGJRIN-UHFFFAOYSA-N 0 0 249.307 2.870 40 30 BFEBRN C=CC[C@](C#N)(C(=O)OCC)/C(C)=C\CC ZINC000016929461 205461431 /nfs/dbraw/zinc/46/14/31/205461431.db2.gz YLNSVSVUJNMTES-BIRHUZIMSA-N 0 0 221.300 2.992 40 30 BFEBRN CC(=O)Oc1ccc2ccccc2c1C#N ZINC000040545202 373460594 /nfs/dbraw/zinc/46/05/94/373460594.db2.gz GEXDKDCBPORRRF-UHFFFAOYSA-N 0 0 211.220 2.637 40 30 BFEBRN CCCCOC(=O)[C@H]1O[C@]1(C)c1ccc(C)cc1 ZINC000001733585 168886732 /nfs/dbraw/zinc/88/67/32/168886732.db2.gz NCXFPBKPSJBSBJ-UKRRQHHQSA-N 0 0 248.322 2.952 40 30 BFEBRN O=C1CCC/C1=C\c1ccc([N+](=O)[O-])cc1 ZINC000001685389 182725231 /nfs/dbraw/zinc/72/52/31/182725231.db2.gz PFSPXVYIKPTEGN-CSKARUKUSA-N 0 0 217.224 2.731 40 30 BFEBRN O=[N+]([O-])c1ccccc1/C=N/N1CCCCCC1 ZINC000017004935 182948541 /nfs/dbraw/zinc/94/85/41/182948541.db2.gz LNGHPPYFTTXOJP-SDNWHVSQSA-N 0 0 247.298 2.805 40 30 BFEBRN CCCCn1nc(C2CCCC2)c(C#N)c1N ZINC000225831879 169038052 /nfs/dbraw/zinc/03/80/52/169038052.db2.gz RNOVUSDENIJNKL-UHFFFAOYSA-N 0 0 232.331 2.795 40 30 BFEBRN Oc1ccc(/C=N/c2ccccc2O)cc1 ZINC000018091257 183268218 /nfs/dbraw/zinc/26/82/18/183268218.db2.gz KILNMRJUXROOCU-NTEUORMPSA-N 0 0 213.236 2.848 40 30 BFEBRN CC1(C)[C@H]2C[C@@H]1C(=O)C(Br)=CC2 ZINC000101051251 168002639 /nfs/dbraw/zinc/00/26/39/168002639.db2.gz UPPAJWJACJKKNB-RNFRBKRXSA-N 0 0 229.117 2.900 40 30 BFEBRN O=C(/C=C/C(F)(F)F)c1ccccc1 ZINC000021998905 383907873 /nfs/dbraw/zinc/90/78/73/383907873.db2.gz VJLGQFKEZZRPDE-VOTSOKGWSA-N 0 0 200.159 2.988 40 30 BFEBRN C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](C)O1 ZINC000001592904 383909016 /nfs/dbraw/zinc/90/90/16/383909016.db2.gz IQCSFOBYTJBFFN-BDAKNGLRSA-N 0 0 242.274 2.560 40 30 BFEBRN CCCCCCCC(=O)N1C[C@@H](C)O[C@@H](C)C1 ZINC000001732499 383931314 /nfs/dbraw/zinc/93/13/14/383931314.db2.gz UVNNODIUZNRTHY-BETUJISGSA-N 0 0 241.375 2.983 40 30 BFEBRN CCCCOC(=O)[C@@]1(C)O[C@@H]1c1ccccc1 ZINC000001734142 383932642 /nfs/dbraw/zinc/93/26/42/383932642.db2.gz BUSAPNYJIMUSIH-OCCSQVGLSA-N 0 0 234.295 2.860 40 30 BFEBRN CC(C)n1nc(C2CCCCC2)c(C#N)c1N ZINC000225831217 383953343 /nfs/dbraw/zinc/95/33/43/383953343.db2.gz QDUDZPYAPBUMJL-UHFFFAOYSA-N 0 0 232.331 2.966 40 30 BFEBRN O=C(/C=C/n1nnc2ccccc21)c1ccccc1 ZINC000005515465 384117819 /nfs/dbraw/zinc/11/78/19/384117819.db2.gz TWALKYXYGJDSSH-ZHACJKMWSA-N 0 0 249.273 2.785 40 30 BFEBRN O/N=C1\CCC[C@H]1C[C@@H]1CCC/C1=N\O ZINC000005282947 384108329 /nfs/dbraw/zinc/10/83/29/384108329.db2.gz JUXFUPRYYBKRHQ-LLDRZWJASA-N 0 0 210.277 2.637 40 30 BFEBRN O/N=C/c1ccc(-c2cn3ccccc3n2)cc1 ZINC000005889797 384135676 /nfs/dbraw/zinc/13/56/76/384135676.db2.gz DFLXZUYAYKBFJX-OQLLNIDSSA-N 0 0 237.262 2.809 40 30 BFEBRN Oc1ccc(Cl)cc1C=NNc1ccccn1 ZINC000408730117 384202089 /nfs/dbraw/zinc/20/20/89/384202089.db2.gz NOOWXIGAGLFAOZ-NVNXTCNLSA-N 0 0 247.685 2.887 40 30 BFEBRN CC[C@@H](C)n1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865147 384303335 /nfs/dbraw/zinc/30/33/35/384303335.db2.gz GERYTGBMRFHGLP-LLVKDONJSA-N 0 0 246.358 2.903 40 30 BFEBRN C=C[C@](F)(OC(F)(F)F)C(F)(F)F ZINC000016125581 384454153 /nfs/dbraw/zinc/45/41/53/384454153.db2.gz WBIQBVWPTRRHCM-VKHMYHEASA-N 0 0 212.064 2.937 40 30 BFEBRN C=CCn1c(C(C)=O)cc(C=O)c1CCC ZINC000078404417 384442542 /nfs/dbraw/zinc/44/25/42/384442542.db2.gz GQSKJJDCUMWFDU-UHFFFAOYSA-N 0 0 219.284 2.642 40 30 BFEBRN O/N=C(/NCc1ccccc1)c1ccccc1 ZINC000017426759 384490136 /nfs/dbraw/zinc/49/01/36/384490136.db2.gz JPXBMIZUWYDMSO-UHFFFAOYSA-N 0 0 226.279 2.612 40 30 BFEBRN Fc1ccc(/C=N/c2ccccn2)cc1 ZINC000100042160 384612944 /nfs/dbraw/zinc/61/29/44/384612944.db2.gz PVXHXNDPLBGVSE-OQLLNIDSSA-N 0 0 200.216 2.971 40 30 BFEBRN Cc1nn(COc2cccc(C)c2)c(C)c1C#N ZINC000062701653 384760304 /nfs/dbraw/zinc/76/03/04/384760304.db2.gz BILKJFRLDPRSGY-UHFFFAOYSA-N 0 0 241.294 2.717 40 30 BFEBRN CCOc1ccc(OCC)c(C(=O)CC#N)c1 ZINC000084913390 384905024 /nfs/dbraw/zinc/90/50/24/384905024.db2.gz JDSHMSOZSUXFLV-UHFFFAOYSA-N 0 0 233.267 2.580 40 30 BFEBRN Cc1ccc(NC(=O)C2(C#N)CC2)cc1Cl ZINC000156817727 384969529 /nfs/dbraw/zinc/96/95/29/384969529.db2.gz JVKHZWQEJNINOT-UHFFFAOYSA-N 0 0 234.686 2.891 40 30 BFEBRN FC(F)(F)[C@H](OC[C@H]1CO1)c1ccccc1 ZINC000095095892 385148603 /nfs/dbraw/zinc/14/86/03/385148603.db2.gz QJSCXIANKHKEAD-NXEZZACHSA-N 0 0 232.201 2.705 40 30 BFEBRN C#CCn1cc(-c2ccc(OC(C)C)cc2)cn1 ZINC000085390988 385156270 /nfs/dbraw/zinc/15/62/70/385156270.db2.gz BZACNFJWWAWYKW-UHFFFAOYSA-N 0 0 240.306 2.971 40 30 BFEBRN N#CCCNCc1cc(Cl)ccc1Cl ZINC000096511392 385252947 /nfs/dbraw/zinc/25/29/47/385252947.db2.gz COFZQGWSNXJLEH-UHFFFAOYSA-N 0 0 229.110 2.997 40 30 BFEBRN C/C(=N/c1ccccc1O)c1cc(O)ccc1O ZINC000408998733 385438514 /nfs/dbraw/zinc/43/85/14/385438514.db2.gz BXOCQCOJPMTMHO-DHDCSXOGSA-N 0 0 243.262 2.944 40 30 BFEBRN COc1ccccc1/N=C/c1cccn1C ZINC000409106358 385482712 /nfs/dbraw/zinc/48/27/12/385482712.db2.gz RNEJZGHHYMOCAT-GXDHUFHOSA-N 0 0 214.268 2.784 40 30 BFEBRN C=CCc1cc(CO)cc(OC)c1OCCC ZINC000409115738 385486933 /nfs/dbraw/zinc/48/69/33/385486933.db2.gz GYUAZOWDGCMTEA-UHFFFAOYSA-N 0 0 236.311 2.705 40 30 BFEBRN CCO[C@@H]1C=C/C(=C/C#Cc2ccccc2)O1 ZINC000005463034 385595271 /nfs/dbraw/zinc/59/52/71/385595271.db2.gz VJVOHZIUGKFJDC-LTBFUDJGSA-N 0 0 226.275 2.871 40 30 BFEBRN CCCc1c(N)cc(C#N)n1[C@H](C)CC ZINC000225852509 386221829 /nfs/dbraw/zinc/22/18/29/386221829.db2.gz ZAPHJWUPZSZSBY-SECBINFHSA-N 0 0 205.305 2.865 40 30 BFEBRN C=CCSc1nnc(-c2ccncc2)n1CC ZINC000058817860 386338032 /nfs/dbraw/zinc/33/80/32/386338032.db2.gz GJGSDDBTXPYTMK-UHFFFAOYSA-N 0 0 246.339 2.638 40 30 BFEBRN O/N=C1\c2ccccc2-c2ccccc2\C1=N\O ZINC000101481767 386658004 /nfs/dbraw/zinc/65/80/04/386658004.db2.gz CFZZKFOEDDHUAM-VCFJNTAESA-N 0 0 238.246 2.724 40 30 BFEBRN C=CC[C@@H](O)c1cc(F)c(F)c(F)c1 ZINC000022003221 386864169 /nfs/dbraw/zinc/86/41/69/386864169.db2.gz UHCJGPSJZSWUJM-SECBINFHSA-N 0 0 202.175 2.713 40 30 BFEBRN CCOc1ccc(N=NC(C)C)c([N+](=O)[O-])c1 ZINC000070461183 387067406 /nfs/dbraw/zinc/06/74/06/387067406.db2.gz FRHZXKPQIOQKAE-UHFFFAOYSA-N 0 0 237.259 2.801 40 30 BFEBRN Cn1nc(C2CC2)cc1C#C[Si](C)(C)C ZINC000216572142 388357997 /nfs/dbraw/zinc/35/79/97/388357997.db2.gz WLYXOUHZHOJDPN-UHFFFAOYSA-N 0 0 218.376 2.526 40 30 BFEBRN CCc1c(C)nc2sc(C#N)c(N)c2c1C ZINC000095951897 388794085 /nfs/dbraw/zinc/79/40/85/388794085.db2.gz UUJGLZRXEIKCSC-UHFFFAOYSA-N 0 0 231.324 2.929 40 30 BFEBRN CC(C)CC(=O)N1c2ccccc2C=C[C@H]1C#N ZINC000004962805 132317107 /nfs/dbraw/zinc/31/71/07/132317107.db2.gz DDYOVAOSGFEDIV-ZDUSSCGKSA-N 0 0 240.306 2.985 40 30 BFEBRN Cc1cccc(C#Cc2cc(F)cc(C#N)c2)n1 ZINC000071294752 133644012 /nfs/dbraw/zinc/64/40/12/133644012.db2.gz ZGEXQIMQZVRTDZ-UHFFFAOYSA-N 0 0 236.249 2.801 40 30 in-vitro BFEBRN O=CCc1ccc(Br)cc1Cl ZINC000113922161 134163593 /nfs/dbraw/zinc/16/35/93/134163593.db2.gz DSUMNUVLXJESFO-UHFFFAOYSA-N 0 0 233.492 2.844 40 30 BFEBRN Cn1cccc1/C=N\c1ccc([N+](=O)[O-])cc1 ZINC000409101492 134818715 /nfs/dbraw/zinc/81/87/15/134818715.db2.gz XXIZNQXQEOXKTL-LCYFTJDESA-N 0 0 229.239 2.684 40 30 BFEBRN O=[N+]([O-])c1ccc(/N=C/c2ccco2)cc1 ZINC000005513994 134861935 /nfs/dbraw/zinc/86/19/35/134861935.db2.gz VYOUUMOMRHFVOV-XYOKQWHBSA-N 0 0 216.196 2.938 40 30 BFEBRN C=CCNC(=O)/C=C/c1ccc(Cl)cc1 ZINC000005283078 135389398 /nfs/dbraw/zinc/38/93/98/135389398.db2.gz MBTBYWFODZVGNB-VMPITWQZSA-N 0 0 221.687 2.655 40 30 BFEBRN C#CC12CCC(NC(=O)OC(C)(C)C)(CC1)C2 ZINC000306145732 166113393 /nfs/dbraw/zinc/11/33/93/166113393.db2.gz OTJVRNCYJCEGKS-UHFFFAOYSA-N 0 0 235.327 2.847 40 30 BFEBRN C=CCCCNC(=O)OCc1ccccc1 ZINC000091692302 166240299 /nfs/dbraw/zinc/24/02/99/166240299.db2.gz ADWHHVAJOWURTN-UHFFFAOYSA-N 0 0 219.284 2.879 40 30 BFEBRN C=CCNC(=S)Nc1ccc2sncc2c1 ZINC000225171545 166397013 /nfs/dbraw/zinc/39/70/13/166397013.db2.gz DCXBJBHFSPVYQY-UHFFFAOYSA-N 0 0 249.364 2.769 40 30 BFEBRN C=CCOc1c2ccccc2oc1C(=O)OC ZINC000096510805 166422372 /nfs/dbraw/zinc/42/23/72/166422372.db2.gz WHYQQBIHJWGKQW-UHFFFAOYSA-N 0 0 232.235 2.784 40 30 BFEBRN CC(C)Oc1c(N)cc(C#N)n1C1CCCC1 ZINC000225874812 167285215 /nfs/dbraw/zinc/28/52/15/167285215.db2.gz DGYMSCGJPPTGIN-UHFFFAOYSA-N 0 0 233.315 2.844 40 30 BFEBRN CC(C)Sc1nc(N)c(C#N)c(C(C)C)n1 ZINC000225892195 167338701 /nfs/dbraw/zinc/33/87/01/167338701.db2.gz USXYZXPUEGFTAN-UHFFFAOYSA-N 0 0 236.344 2.554 40 30 BFEBRN C[C@@]12CC(C)(C)C[C@@H](O[C@@H]3CCCCO3)[C@@H]1O2 ZINC000104208931 167978917 /nfs/dbraw/zinc/97/89/17/167978917.db2.gz FZQIFZSZUOJRQD-NRWUCQMLSA-N 0 0 240.343 2.876 40 30 BFEBRN CC1=C[C@H]2[C@@H](CC1=O)[C@H](C)C[C@H](O)[C@H]2C(C)C ZINC000014918465 168126804 /nfs/dbraw/zinc/12/68/04/168126804.db2.gz KLDSZMWMGCWFKH-GIEZYDSUSA-N 0 0 236.355 2.811 40 30 biogenic,in-vitro BFEBRN CCC(=O)/C=C/c1ccc(N(C)C)cc1 ZINC000001564023 168197276 /nfs/dbraw/zinc/19/72/76/168197276.db2.gz CLEHEFDSYKVXJQ-JXMROGBWSA-N 0 0 203.285 2.745 40 30 BFEBRN CCO/C(C)=N/c1nc2ccccc2[nH]1 ZINC000100128998 170179256 /nfs/dbraw/zinc/17/92/56/170179256.db2.gz SJJJIKFSGZKRMD-XYOKQWHBSA-N 0 0 203.245 2.649 40 30 BFEBRN CCOC(=O)/C(=C/c1cccc(C)c1)C(C)=O ZINC000001625093 170180258 /nfs/dbraw/zinc/18/02/58/170180258.db2.gz ZUQVRBVENDAGKD-UKTHLTGXSA-N 0 0 232.279 2.531 40 30 BFEBRN CCOC(=O)C(Cl)=NNc1cccc(C)c1 ZINC000008383124 170182707 /nfs/dbraw/zinc/18/27/07/170182707.db2.gz AQNDVZFJEOKUPX-UVTDQMKNSA-N 0 0 240.690 2.522 40 30 BFEBRN CCOC(=O)C(C#N)([C@@H]1C=CCC1)[C@@H]1C=CCC1 ZINC000001726871 170185310 /nfs/dbraw/zinc/18/53/10/170185310.db2.gz GHEBDCIPYWUVHU-CHWSQXEVSA-N 0 0 245.322 2.992 40 30 BFEBRN CCOC(=O)[C@H](C#N)[C@H]1CCC[C@H](C)CC1 ZINC000004691799 170264292 /nfs/dbraw/zinc/26/42/92/170264292.db2.gz MLKBVLYMGYYCCS-SDDRHHMPSA-N 0 0 223.316 2.906 40 30 BFEBRN CC[C@@H]1CSC(NCc2ccccc2)=[NH+]1 ZINC000005468243 171114327 /nfs/dbraw/zinc/11/43/27/171114327.db2.gz UZCXNNALJXBHPI-LLVKDONJSA-N 0 0 220.341 2.658 40 30 BFEBRN CC[C@@H]1S/C(=N\c2cccc(C)c2C)NC1=O ZINC000006870816 171153462 /nfs/dbraw/zinc/15/34/62/171153462.db2.gz VVNZJPUCSXBNNO-NSHDSACASA-N 0 0 248.351 2.933 40 30 BFEBRN CCc1nc(SC2CCCC2)nc(N)c1C#N ZINC000225891406 172001355 /nfs/dbraw/zinc/00/13/55/172001355.db2.gz GSHDTIXCFAFMEV-UHFFFAOYSA-N 0 0 248.355 2.528 40 30 BFEBRN COC1(OC)C[C@@H]2C[C@H]1c1c2cccc1C#N ZINC000045071088 174010217 /nfs/dbraw/zinc/01/02/17/174010217.db2.gz LLSHASVSKMSTAW-JQWIXIFHSA-N 0 0 229.279 2.522 40 30 BFEBRN COc1cc2ncc(C#N)c(Cl)c2cc1F ZINC000016697535 175028191 /nfs/dbraw/zinc/02/81/91/175028191.db2.gz RGFPTKLDALVNEI-UHFFFAOYSA-N 0 0 236.633 2.908 40 30 BFEBRN COc1ccc(C#Cc2ccc(O)cc2)cc1 ZINC000028642777 175050923 /nfs/dbraw/zinc/05/09/23/175050923.db2.gz FXZMAYYBAROYOY-UHFFFAOYSA-N 0 0 224.259 2.801 40 30 BFEBRN COc1ccc(Br)cc1CCC#N ZINC000049600433 175050942 /nfs/dbraw/zinc/05/09/42/175050942.db2.gz FERAPTIKPBBCIN-UHFFFAOYSA-N 0 0 240.100 2.914 40 30 BFEBRN COc1ccc(NC(C)=CC(C)=O)cc1 ZINC000018173160 175138471 /nfs/dbraw/zinc/13/84/71/175138471.db2.gz JTFBNACOTNWCAK-HJWRWDBZSA-N 0 0 205.257 2.600 40 30 BFEBRN COc1ccc(OC)c2c1[C@H]1CC[C@@H]2[C@@]2(C)O[C@@H]12 ZINC000045070953 175171173 /nfs/dbraw/zinc/17/11/73/175171173.db2.gz DGWBAYBQBBTILR-UTBFZLOTSA-N 0 0 246.306 2.836 40 30 BFEBRN COc1ccc([C@@H]2C[C@@H]2/C(C)=N\O)cc1 ZINC000005382208 175184604 /nfs/dbraw/zinc/18/46/04/175184604.db2.gz ZGVGXXXPBAOTHH-LSOFDGFXSA-N 0 0 205.257 2.649 40 30 BFEBRN COc1cccc(Nc2ccc(N)cc2C#N)c1 ZINC000020135111 175280418 /nfs/dbraw/zinc/28/04/18/175280418.db2.gz SVXFCOLQSRXOKU-UHFFFAOYSA-N 0 0 239.278 2.893 40 30 BFEBRN C[C@@H]1CC/C(=N/N(C)C)c2ccccc21 ZINC000006437668 176057227 /nfs/dbraw/zinc/05/72/27/176057227.db2.gz LOCXZNJWIVUBBA-YAWLZAOSSA-N 0 0 202.301 2.850 40 30 BFEBRN C[C@@H]1CC[C@H]1COc1ccccc1C#N ZINC000096526441 176235595 /nfs/dbraw/zinc/23/55/95/176235595.db2.gz IKGUADOPLFWHMY-PWSUYJOCSA-N 0 0 201.269 2.983 40 30 BFEBRN C[C@H]1CC/C(=N/N(C)C)c2ccccc21 ZINC000006480947 177067456 /nfs/dbraw/zinc/06/74/56/177067456.db2.gz LOCXZNJWIVUBBA-DZOVYVGFSA-N 0 0 202.301 2.850 40 30 BFEBRN C[C@H]1CCCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000096102463 177090761 /nfs/dbraw/zinc/09/07/61/177090761.db2.gz FAPCMGQEOQZPCR-GXFFZTMASA-N 0 0 238.331 2.984 40 30 BFEBRN Cc1[nH]c2ccccc2c1C1=CC(=O)C=CC1=O ZINC000001676028 177515092 /nfs/dbraw/zinc/51/50/92/177515092.db2.gz SYIXSZIGHISTNJ-UHFFFAOYSA-N 0 0 237.258 2.568 40 30 BFEBRN N#Cc1ccc(Oc2ccccc2C=O)nc1 ZINC000070453827 262721631 /nfs/dbraw/zinc/72/16/31/262721631.db2.gz NAZWTVNREJRGJT-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN [N-]=[N+]=Nc1ncnc2c1cnn2-c1ccccc1 ZINC000016523971 323891763 /nfs/dbraw/zinc/89/17/63/323891763.db2.gz SIAKLKRWGQVBSC-UHFFFAOYSA-N 0 0 237.226 2.757 40 30 BFEBRN N#CC12CC(c3nc4ccccc4o3)(C1)C2 ZINC000575624218 491098144 /nfs/dbraw/zinc/09/81/44/491098144.db2.gz PFAKCEKEPURKKQ-UHFFFAOYSA-N 0 0 210.236 2.773 40 30 BFEBRN C#Cc1ccccc1NC(=O)c1ccccc1 ZINC000144252388 518367498 /nfs/dbraw/zinc/36/74/98/518367498.db2.gz IXZAZAIOAWEQIX-UHFFFAOYSA-N 0 0 221.259 2.920 40 30 BFEBRN C=C(Br)Cc1cc(F)ccc1O ZINC000199552711 518584937 /nfs/dbraw/zinc/58/49/37/518584937.db2.gz AMPPQRFGYJLKNH-UHFFFAOYSA-N 0 0 231.064 2.982 40 30 BFEBRN C=C(Br)Cc1ccccc1O ZINC000199552763 518585515 /nfs/dbraw/zinc/58/55/15/518585515.db2.gz JNTGBVPBKHXXBH-UHFFFAOYSA-N 0 0 213.074 2.843 40 30 BFEBRN C=C1CC(NC(=O)OCc2ccccc2)C1 ZINC000038313185 518658833 /nfs/dbraw/zinc/65/88/33/518658833.db2.gz HYOKBMVQTGNOCY-UHFFFAOYSA-N 0 0 217.268 2.631 40 30 BFEBRN CCCCCCCCCC1OCC(O)CO1 ZINC000104261134 519980408 /nfs/dbraw/zinc/98/04/08/519980408.db2.gz VPQRMASJRGPHMH-UHFFFAOYSA-N 0 0 230.348 2.861 40 30 BFEBRN COc1cccc2[nH]cc(/C(Cl)=N/O)c21 ZINC000228914312 524195425 /nfs/dbraw/zinc/19/54/25/524195425.db2.gz BLXLCESUSAVRDE-RAXLEYEMSA-N 0 0 224.647 2.551 40 30 BFEBRN COc1ccccc1SC(=NC#N)SC ZINC000256080855 524705322 /nfs/dbraw/zinc/70/53/22/524705322.db2.gz AWPXRSLPGCFGKI-UHFFFAOYSA-N 0 0 238.337 2.987 40 30 BFEBRN CSC(=NC#N)Sc1ccccc1 ZINC000256080871 525285968 /nfs/dbraw/zinc/28/59/68/525285968.db2.gz DFCMEHPDGATCFE-UHFFFAOYSA-N 0 0 208.311 2.979 40 30 BFEBRN Cc1ccc(NN=C2CCCCC2=O)cc1 ZINC000254354390 525293818 /nfs/dbraw/zinc/29/38/18/525293818.db2.gz SVFSFFXAWSSMEM-UHFFFAOYSA-N 0 0 216.284 2.906 40 30 BFEBRN Cc1c(F)cc(Cl)c(CC#N)c1F ZINC000255187935 525794863 /nfs/dbraw/zinc/79/48/63/525794863.db2.gz HSTZYZCQPKNXCV-UHFFFAOYSA-N 0 0 201.603 2.993 40 30 BFEBRN N#CC[C@@H]1CCCCN1Cc1ccccc1 ZINC000115680175 526480123 /nfs/dbraw/zinc/48/01/23/526480123.db2.gz KPASZXJUWNSDJQ-AWEZNQCLSA-N 0 0 214.312 2.955 40 30 BFEBRN N#Cc1c(Cl)cc(Cl)cc1[N+](=O)[O-] ZINC000139234700 526518022 /nfs/dbraw/zinc/51/80/22/526518022.db2.gz KDKBYOPMHBZSKW-UHFFFAOYSA-N 0 0 217.011 2.773 40 30 BFEBRN O=CCc1c(F)cccc1C(F)(F)F ZINC000095631411 527140757 /nfs/dbraw/zinc/14/07/57/527140757.db2.gz UDPRYGFIRSTSSV-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN CCCN(CCC)c1ccc(C#N)c(C)n1 ZINC000072224323 535326928 /nfs/dbraw/zinc/32/69/28/535326928.db2.gz IIWWPZZXYMTRJW-UHFFFAOYSA-N 0 0 217.316 2.888 40 30 BFEBRN N#Cc1ccc2c(c1)[C@@H]1CCC=S1(=O)N2 ZINC001503350605 988662228 /nfs/dbraw/zinc/66/22/28/988662228.db2.gz DODDSMNPOPGJFY-NHYWBVRUSA-N 0 0 218.281 2.506 40 30 BFEBRN Cc1cc(F)c(Br)cc1C#N ZINC000258167767 178074103 /nfs/dbraw/zinc/07/41/03/178074103.db2.gz YLVXOFLZONNIQK-UHFFFAOYSA-N 0 0 214.037 2.768 40 30 BFEBRN C=CC[C@@H](O)c1cc(F)c(F)c(OC)c1 ZINC000095731570 187326601 /nfs/dbraw/zinc/32/66/01/187326601.db2.gz GNAPIFPQQNPQLG-SECBINFHSA-N 0 0 214.211 2.583 40 30 BFEBRN Cc1ccc(NC2=N[C@H](C)CS2)cc1 ZINC000027525958 178359744 /nfs/dbraw/zinc/35/97/44/178359744.db2.gz UNIYJRWJVNDTSA-SECBINFHSA-N 0 0 206.314 2.707 40 30 BFEBRN CCCCCCCNc1ncnc2c1cnn2C ZINC000001577356 342704031 /nfs/dbraw/zinc/70/40/31/342704031.db2.gz SPPGYCQBURTMAJ-UHFFFAOYSA-N 0 0 247.346 2.746 40 30 BFEBRN O=C1c2ccccc2C(=O)C1=C(Cl)Cl ZINC000001586017 342704674 /nfs/dbraw/zinc/70/46/74/342704674.db2.gz WXQUUTXSVOLBLA-UHFFFAOYSA-N 0 0 227.046 2.755 40 30 BFEBRN O=[N+]([O-])c1cccc(/C=N/N2CCCCCC2)c1 ZINC000001631171 342706537 /nfs/dbraw/zinc/70/65/37/342706537.db2.gz ZFNRWEDVQYPVDY-SDNWHVSQSA-N 0 0 247.298 2.805 40 30 BFEBRN CC(=O)C/C(=N\C(C)C)[C@@H](C(C)=O)C(C)C ZINC000001675059 342708259 /nfs/dbraw/zinc/70/82/59/342708259.db2.gz QDZUXAAKOJCPBC-MNWMYKRDSA-N 0 0 225.332 2.676 40 30 BFEBRN CC[C@]1(c2ccccc2)O[C@@H]1C(=O)OCC(C)C ZINC000001734117 342711818 /nfs/dbraw/zinc/71/18/18/342711818.db2.gz LOADONCHAMQULE-UKRRQHHQSA-N 0 0 248.322 2.890 40 30 BFEBRN Cl[C@@]12CCCC(Cl)(Cl)[C@@H]1O2 ZINC000004582973 342749330 /nfs/dbraw/zinc/74/93/30/342749330.db2.gz AIPINVBKJYKCOI-UJURSFKZSA-N 0 0 201.480 2.678 40 30 BFEBRN CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(=O)CC#N ZINC000003846264 342738061 /nfs/dbraw/zinc/73/80/61/342738061.db2.gz KCZNYQIXVJEFPW-GRYCIOLGSA-N 0 0 223.316 2.904 40 30 BFEBRN COc1cc(Cl)nc(/N=C/c2ccccc2)n1 ZINC000005357704 342762552 /nfs/dbraw/zinc/76/25/52/342762552.db2.gz PJCLKKXETOWOTI-RIYZIHGNSA-N 0 0 247.685 2.889 40 30 BFEBRN N#CCCSc1nc2ccccc2[nH]1 ZINC000005729145 342769178 /nfs/dbraw/zinc/76/91/78/342769178.db2.gz NRORSMQISKJKIB-UHFFFAOYSA-N 0 0 203.270 2.569 40 30 BFEBRN O=C1C2=C(C(=O)c3ccccc31)[C@@H]1C=C[C@H]2C1 ZINC000006117073 342773743 /nfs/dbraw/zinc/77/37/43/342773743.db2.gz UGTIHRDRMFXRLO-DTORHVGOSA-N 0 0 222.243 2.568 40 30 BFEBRN Cc1cc(C#N)cnc1N1CCCCCC1 ZINC000072222478 259320110 /nfs/dbraw/zinc/32/01/10/259320110.db2.gz GWDBMTIJQSHKBO-UHFFFAOYSA-N 0 0 215.300 2.642 40 30 BFEBRN Cc1cc(N2CCCCCC2)ncc1C#N ZINC000072223518 259321529 /nfs/dbraw/zinc/32/15/29/259321529.db2.gz CKLXVHJUCNTDBL-UHFFFAOYSA-N 0 0 215.300 2.642 40 30 BFEBRN O/N=C/c1ccc(NCc2ccccc2)nc1 ZINC000072225338 259322416 /nfs/dbraw/zinc/32/24/16/259322416.db2.gz LXINSSMNMZLMCY-MHWRWJLKSA-N 0 0 227.267 2.502 40 30 BFEBRN CO/N=C/c1cc(Br)ccc1F ZINC000135765398 259324787 /nfs/dbraw/zinc/32/47/87/259324787.db2.gz LCABLQBLYCGYBH-VZUCSPMQSA-N 0 0 232.052 2.569 40 30 BFEBRN C/C(=N/O)c1ccc(C(F)(F)F)cc1 ZINC000012417363 342851809 /nfs/dbraw/zinc/85/18/09/342851809.db2.gz KKWYDFPUEGTJRD-MLPAPPSSSA-N 0 0 203.163 2.904 40 30 BFEBRN CC(C)(O)C#Cc1ccc(Br)s1 ZINC000016322615 342909680 /nfs/dbraw/zinc/90/96/80/342909680.db2.gz ALVJUWHUFQRDBE-UHFFFAOYSA-N 0 0 245.141 2.633 40 30 BFEBRN Nc1ccccc1C(=O)/C=C\c1ccccc1O ZINC000017198034 342922021 /nfs/dbraw/zinc/92/20/21/342922021.db2.gz IUQMJWRUXHOYJG-KTKRTIGZSA-N 0 0 239.274 2.871 40 30 BFEBRN O=C1C=C/C(=N\c2ccc(O)c3ccccc23)O1 ZINC000017430547 342924914 /nfs/dbraw/zinc/92/49/14/342924914.db2.gz GGQULYPIZGUDIZ-FYWRMAATSA-N 0 0 239.230 2.688 40 30 BFEBRN N#CC1(c2ccc(C(F)(F)F)nc2)CC1 ZINC000095094264 346899431 /nfs/dbraw/zinc/89/94/31/346899431.db2.gz NYXCHWZSMCXPCE-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN C=CCn1c(C(C)=O)cc(C#N)c1CCC ZINC000078404505 187234120 /nfs/dbraw/zinc/23/41/20/187234120.db2.gz WSRGUPDJFDUHCC-UHFFFAOYSA-N 0 0 216.284 2.701 40 30 BFEBRN CC(=O)N(O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000005196784 187247562 /nfs/dbraw/zinc/24/75/62/187247562.db2.gz SOKUIEGXJHVFDV-UHFFFAOYSA-N 0 0 239.274 3.000 40 30 in-vitro BFEBRN CCCCOCCN(CCC#N)CCCC ZINC000005419341 187247918 /nfs/dbraw/zinc/24/79/18/187247918.db2.gz YXZREPATHZMDIP-UHFFFAOYSA-N 0 0 226.364 2.819 40 30 BFEBRN CC(C)(O)CCCC1=CCC[C@H](C=O)C1 ZINC000005356083 187247985 /nfs/dbraw/zinc/24/79/85/187247985.db2.gz OLXLPKQCGWYRFQ-LBPRGKRZSA-N 0 0 210.317 2.853 40 30 BFEBRN Cc1cccc(/C=C\C(=O)[C@H](C)C[NH+](C)C)c1 ZINC000017175550 187251685 /nfs/dbraw/zinc/25/16/85/187251685.db2.gz HWQBZSPRWAFEEK-LJTDUEICSA-N 0 0 231.339 2.775 40 30 BFEBRN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@@H]1C ZINC000020672526 187254395 /nfs/dbraw/zinc/25/43/95/187254395.db2.gz GUARUBFYQWFRBJ-SECBINFHSA-N 0 0 241.294 2.886 40 30 BFEBRN COc1cc(Br)c(Cl)cc1C#N ZINC000045957485 343536607 /nfs/dbraw/zinc/53/66/07/343536607.db2.gz SWJSYMRZULXNOG-UHFFFAOYSA-N 0 0 246.491 2.983 40 30 BFEBRN N#C[C@H](c1ccco1)N1CCc2ccccc2C1 ZINC000041280220 343586091 /nfs/dbraw/zinc/58/60/91/343586091.db2.gz TWCKZNALWZQEPQ-CQSZACIVSA-N 0 0 238.290 2.903 40 30 BFEBRN CC(C)c1cccc2cc(C#N)c(=O)[nH]c21 ZINC000011956421 344468800 /nfs/dbraw/zinc/46/88/00/344468800.db2.gz QKVDZDJINKVNQE-UHFFFAOYSA-N 0 0 212.252 2.523 40 30 BFEBRN Cc1ccc(-c2cc(CC#N)[nH]n2)c(C)c1 ZINC000072220378 344514798 /nfs/dbraw/zinc/51/47/98/344514798.db2.gz FABQEGLKLDDVRV-UHFFFAOYSA-N 0 0 211.268 2.760 40 30 BFEBRN C=CCOC(=O)c1ccc(-n2cccc2)cc1 ZINC000057709147 192088286 /nfs/dbraw/zinc/08/82/86/192088286.db2.gz HHJPFUQDGCOPQF-UHFFFAOYSA-N 0 0 227.263 2.820 40 30 BFEBRN C=CC[C@@H](OC(=O)CC)c1ccc2c(c1)OCO2 ZINC000005781214 187363613 /nfs/dbraw/zinc/36/36/13/187363613.db2.gz VGGOXZMSVPZWAT-LLVKDONJSA-N 0 0 248.278 2.986 40 30 BFEBRN C/C(=N\OC(=O)c1ccco1)c1cccs1 ZINC000004535645 346251359 /nfs/dbraw/zinc/25/13/59/346251359.db2.gz BAJZZLQKGFVEFS-XYOKQWHBSA-N 0 0 235.264 2.922 40 30 BFEBRN Cc1c(N)cc(C#N)n1Cc1cccc(C)c1 ZINC000225855832 179108888 /nfs/dbraw/zinc/10/88/88/179108888.db2.gz GGZZQVWSNHAGOH-UHFFFAOYSA-N 0 0 225.295 2.607 40 30 BFEBRN O/N=C1/[C@H](N2CCc3ccccc32)[C@@H]2CC[C@H]1C2 ZINC000005673223 346629653 /nfs/dbraw/zinc/62/96/53/346629653.db2.gz DDKRBZOPNHMSEE-VNWDAMDASA-N 0 0 242.322 2.678 40 30 BFEBRN CC(C)(C)OC(=O)N1CCC[C@@H](CS)C1 ZINC000071485012 190988722 /nfs/dbraw/zinc/98/87/22/190988722.db2.gz CTGQIKIVZPEWJZ-SECBINFHSA-N 0 0 231.361 2.563 40 30 BFEBRN CCC1=C(C)C(=O)c2ccccc2C1=O ZINC000033505718 190985229 /nfs/dbraw/zinc/98/52/29/190985229.db2.gz QWIBLPIAYFAQQQ-UHFFFAOYSA-N 0 0 200.237 2.792 40 30 BFEBRN Cc1nc2ccccc2nc1SCCC#N ZINC000005921690 180105131 /nfs/dbraw/zinc/10/51/31/180105131.db2.gz BOZPKAROGMIKFL-UHFFFAOYSA-N 0 0 229.308 2.944 40 30 BFEBRN N#Cc1ccccc1-c1ccc(/C=N\O)o1 ZINC000138861454 350865191 /nfs/dbraw/zinc/86/51/91/350865191.db2.gz OPQWQKNAVKECPH-ZSOIEALJSA-N 0 0 212.208 2.626 40 30 BFEBRN C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@@H]12 ZINC000016953080 187588068 /nfs/dbraw/zinc/58/80/68/187588068.db2.gz RBRPTFMVULVGIC-RXZXTNRSSA-N 0 0 246.306 2.586 40 30 biogenic,in-vitro BFEBRN CCc1ccc(C#N)n1-c1ccc(C)cn1 ZINC000225303200 187666448 /nfs/dbraw/zinc/66/64/48/187666448.db2.gz LGAVZTXQXQBSQQ-UHFFFAOYSA-N 0 0 211.268 2.615 40 30 BFEBRN N#CCCCCCOc1ccc(C=O)cc1 ZINC000095731824 187672477 /nfs/dbraw/zinc/67/24/77/187672477.db2.gz LXOWZKHTKSZKIU-UHFFFAOYSA-N 0 0 217.268 2.962 40 30 BFEBRN C=CCOC(=O)[C@H](O)c1ccc(C(C)C)cc1 ZINC000001597446 187712120 /nfs/dbraw/zinc/71/21/20/187712120.db2.gz BHWVAUSRJGKMEX-CYBMUJFWSA-N 0 0 234.295 2.573 40 30 BFEBRN C=CCC1=C(C)[C@]2(OC1)c1ccccc1NC2=O ZINC000026897603 187884775 /nfs/dbraw/zinc/88/47/75/187884775.db2.gz TURWWHYDLHIZPC-HNNXBMFYSA-N 0 0 241.290 2.757 40 30 BFEBRN CCc1cc(Br)c(OC)c(C#N)c1 ZINC000057339532 187911920 /nfs/dbraw/zinc/91/19/20/187911920.db2.gz WBBPXIQDRPUSLS-UHFFFAOYSA-N 0 0 240.100 2.892 40 30 BFEBRN N#CCCCCOc1ccccc1C#N ZINC000042206140 187977359 /nfs/dbraw/zinc/97/73/59/187977359.db2.gz JKOHUFHYHRTHIG-UHFFFAOYSA-N 0 0 200.241 2.631 40 30 BFEBRN C=CCOC(=O)c1ccc(Cl)cc1[N+](=O)[O-] ZINC000058800697 188050047 /nfs/dbraw/zinc/05/00/47/188050047.db2.gz JHEUWQVGVCRCJX-UHFFFAOYSA-N 0 0 241.630 2.591 40 30 BFEBRN C=C(CO[C@H]1CCCCO1)c1ccccn1 ZINC000005282983 188051739 /nfs/dbraw/zinc/05/17/39/188051739.db2.gz IJRXTLVXDPEHAA-ZDUSSCGKSA-N 0 0 219.284 2.638 40 30 BFEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C)CC[C@@H]12 ZINC000005125149 188254386 /nfs/dbraw/zinc/25/43/86/188254386.db2.gz KTEXNACQROZXEV-ASQAGLHZSA-N 0 0 248.322 2.762 40 30 BFEBRN FC(F)(F)C(F)(C[C@@H]1CO1)C(F)(F)F ZINC000002530932 353476539 /nfs/dbraw/zinc/47/65/39/353476539.db2.gz ZCSHSWXXDMBWOP-GSVOUGTGSA-N 0 0 226.091 2.608 40 30 BFEBRN N#CC1(O[C@H]2CCCCO2)Cc2ccccc2C1 ZINC000001721053 181030583 /nfs/dbraw/zinc/03/05/83/181030583.db2.gz DURQZMZVCBQYOT-AWEZNQCLSA-N 0 0 243.306 2.591 40 30 BFEBRN N#CC(=NNc1ccccc1Cl)C(=O)C1CC1 ZINC000001590877 181025528 /nfs/dbraw/zinc/02/55/28/181025528.db2.gz DGLDBWWVQLBJAE-LFIBNONCSA-N 0 0 247.685 2.611 40 30 BFEBRN N#CC(C#N)=NNc1ccccc1Cl ZINC000104340574 181026057 /nfs/dbraw/zinc/02/60/57/181026057.db2.gz ZRNJZQRMCMICTL-YPKPFQOOSA-N 0 0 204.620 2.839 40 30 BFEBRN N#C/N=C/N1CC=C(c2ccc(Cl)cc2)CC1 ZINC000100367755 181026088 /nfs/dbraw/zinc/02/60/88/181026088.db2.gz WOBQCEMCOHJZTJ-MHWRWJLKSA-N 0 0 245.713 2.938 40 30 BFEBRN N#CC1(COc2ccccc2F)CCOCC1 ZINC000085390525 181029670 /nfs/dbraw/zinc/02/96/70/181029670.db2.gz XBMODGOGBJRQSQ-UHFFFAOYSA-N 0 0 235.258 2.525 40 30 BFEBRN N#CCc1c(F)cc(Cl)c(F)c1F ZINC000002243334 181047491 /nfs/dbraw/zinc/04/74/91/181047491.db2.gz AGMKMEIWIZJLOC-UHFFFAOYSA-N 0 0 205.566 2.823 40 30 BFEBRN N#C[C@@]1(OC(=O)c2ccccc2)Cc2ccccc21 ZINC000003847988 181062382 /nfs/dbraw/zinc/06/23/82/181062382.db2.gz JDTQIJSSPYWDOT-INIZCTEOSA-N 0 0 249.269 2.819 40 30 BFEBRN N#Cc1c(F)c(Cl)c(F)c(C#N)c1F ZINC000016158187 181074626 /nfs/dbraw/zinc/07/46/26/181074626.db2.gz GBKXRWNDORMHSG-UHFFFAOYSA-N 0 0 216.549 2.501 40 30 BFEBRN N#Cc1cc(-c2ccncc2)cnc1Cl ZINC000013227945 181081543 /nfs/dbraw/zinc/08/15/43/181081543.db2.gz YYWUUBRRAZTHJK-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1cc(C(F)(F)F)cc(Cl)c1N ZINC000091252192 181085161 /nfs/dbraw/zinc/08/51/61/181085161.db2.gz FAYAZKBDGSUKFN-UHFFFAOYSA-N 0 0 220.581 2.813 40 30 BFEBRN N#Cc1ccc(N2CCc3ccccc32)c(N)c1 ZINC000035674207 181116804 /nfs/dbraw/zinc/11/68/04/181116804.db2.gz WQTXHFSCUQRCCI-UHFFFAOYSA-N 0 0 235.290 2.835 40 30 BFEBRN N#Cc1ccc2c(c1)OC(F)(F)C(F)(F)O2 ZINC000016159106 181132458 /nfs/dbraw/zinc/13/24/58/181132458.db2.gz QPYMMYGNDXPHIU-UHFFFAOYSA-N 0 0 233.120 2.515 40 30 BFEBRN C=C(C)[C@@H]1CC[C@@]2(C)CCC(=O)C[C@]2(O)C1 ZINC000004974873 355355100 /nfs/dbraw/zinc/35/51/00/355355100.db2.gz IPKALXMMEORCDC-KWCYVHTRSA-N 0 0 222.328 2.853 40 30 BFEBRN C=CC[C@H](OC(=O)CC)c1ccc2c(c1)OCO2 ZINC000001600654 355910135 /nfs/dbraw/zinc/91/01/35/355910135.db2.gz VGGOXZMSVPZWAT-NSHDSACASA-N 0 0 248.278 2.986 40 30 BFEBRN C[Si](C)(C)C#Cc1ccn(CC(F)(F)F)n1 ZINC000675032562 538469288 /nfs/dbraw/zinc/46/92/88/538469288.db2.gz ZLKYFFAACCOQCM-UHFFFAOYSA-N 0 0 246.308 2.674 40 30 BFEBRN N#Cc1cnccc1Oc1ccccc1C=O ZINC000685937869 538760745 /nfs/dbraw/zinc/76/07/45/538760745.db2.gz XXYQGHGALOUTBP-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN C#Cc1ccc(Oc2ccncc2C#N)cc1 ZINC000685937784 538763897 /nfs/dbraw/zinc/76/38/97/538763897.db2.gz REINKJDIGUJSMI-UHFFFAOYSA-N 0 0 220.231 2.727 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(/C)CC[C@H]12 ZINC000043162900 358535072 /nfs/dbraw/zinc/53/50/72/358535072.db2.gz KTEXNACQROZXEV-NGYMXTTRSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN N#Cc1ccc(N[C@H](CO)CC2CCCC2)cc1 ZINC000611222225 359138882 /nfs/dbraw/zinc/13/88/82/359138882.db2.gz IIIWNQUYDFPYCK-HNNXBMFYSA-N 0 0 244.338 2.911 40 30 BFEBRN CC(C)(C)OC(=O)N1CCc2ccc(C#N)cc21 ZINC000026894142 359529634 /nfs/dbraw/zinc/52/96/34/359529634.db2.gz DZPWHKPORLOWIW-UHFFFAOYSA-N 0 0 244.294 2.856 40 30 BFEBRN Cn1c(C#N)cc(N)c1Sc1ccccc1 ZINC000225887592 219875362 /nfs/dbraw/zinc/87/53/62/219875362.db2.gz QUNWYGDBDXNPDR-UHFFFAOYSA-N 0 0 229.308 2.630 40 30 BFEBRN CCO/N=C(\C)c1ccc(NC(=O)C2CC2)cc1 ZINC000230045509 541500413 /nfs/dbraw/zinc/50/04/13/541500413.db2.gz RWLWSQQWYYGALA-MHWRWJLKSA-N 0 0 246.310 2.796 40 30 BFEBRN Cc1[nH]c(=O)c(C#N)c(C)c1-c1ccccc1 ZINC000008618915 370343170 /nfs/dbraw/zinc/34/31/70/370343170.db2.gz YJAGAPFQJDVQMF-UHFFFAOYSA-N 0 0 224.263 2.530 40 30 BFEBRN Cc1cc(C=O)c(C)n1-c1ccccc1C#N ZINC000009261751 370439080 /nfs/dbraw/zinc/43/90/80/370439080.db2.gz CGILGHJSTBSYAZ-UHFFFAOYSA-N 0 0 224.263 2.778 40 30 BFEBRN Cc1sc(-n2cccc2C=O)c(C#N)c1C ZINC000009261707 370439208 /nfs/dbraw/zinc/43/92/08/370439208.db2.gz CQYLEGAIKQPLIH-UHFFFAOYSA-N 0 0 230.292 2.840 40 30 BFEBRN COc1cc(C#N)ccc1OCCC(C)C ZINC000019805051 371189284 /nfs/dbraw/zinc/18/92/84/371189284.db2.gz LOVMXZARLVQFRU-UHFFFAOYSA-N 0 0 219.284 2.992 40 30 BFEBRN Nc1ccccc1/C=C1\Sc2cc[nH]c2C1=O ZINC000017014581 181751927 /nfs/dbraw/zinc/75/19/27/181751927.db2.gz SAQRGAQZQZOAKX-XFFZJAGNSA-N 0 0 242.303 2.926 40 30 BFEBRN O/N=C1\[C@@H]2CCC[C@H]1[C@@]1(O)CCCC[C@H]1C2 ZINC000011536008 181828349 /nfs/dbraw/zinc/82/83/49/181828349.db2.gz PEDZZUSWXHDLGV-AAJCTFJLSA-N 0 0 223.316 2.558 40 30 BFEBRN CC1(C)CCO[C@](C)(C#Cc2ccccc2)O1 ZINC000003148858 371889044 /nfs/dbraw/zinc/88/90/44/371889044.db2.gz SYYVIVFOXJNTOA-HNNXBMFYSA-N 0 0 230.307 2.970 40 30 BFEBRN O=C1CCC2=C1Sc1ccccc1N2 ZINC000049474236 182725437 /nfs/dbraw/zinc/72/54/37/182725437.db2.gz OBLUAPNVOQOZOB-UHFFFAOYSA-N 0 0 203.266 2.779 40 30 BFEBRN OCCC[C@](F)(OC(F)(F)F)C(F)(F)F ZINC000016159368 183064601 /nfs/dbraw/zinc/06/46/01/183064601.db2.gz IIBSDQLPUUEGOR-BYPYZUCNSA-N 0 0 244.106 2.523 40 30 BFEBRN SCc1cc2c(cc1Br)OCO2 ZINC000004522199 183315914 /nfs/dbraw/zinc/31/59/14/183315914.db2.gz NONZRLDQAMZUPT-UHFFFAOYSA-N 0 0 247.113 2.608 40 30 BFEBRN CCCOC(=O)[C@H]1O[C@]1(C)c1ccc(C)cc1 ZINC000001733589 169300868 /nfs/dbraw/zinc/30/08/68/169300868.db2.gz LCWUANUUEDYERB-TZMCWYRMSA-N 0 0 234.295 2.562 40 30 BFEBRN CCCOc1ccc(/C=N\O)cc1OCC ZINC000100183573 169316563 /nfs/dbraw/zinc/31/65/63/169316563.db2.gz DCFOJIXHXJOQBI-LCYFTJDESA-N 0 0 223.272 2.682 40 30 BFEBRN O=C1c2ccccc2C[C@@]12O[C@@H]2c1ccccc1 ZINC000000159880 383836344 /nfs/dbraw/zinc/83/63/44/383836344.db2.gz BPRSFVHQRNUUPG-HZPDHXFCSA-N 0 0 236.270 2.936 40 30 BFEBRN O=C1O[C@]2(O[C@H]2c2ccccc2)c2ccccc21 ZINC000001633146 383915221 /nfs/dbraw/zinc/91/52/21/383915221.db2.gz YQDYZPHMROBRNT-DZGCQCFKSA-N 0 0 238.242 2.781 40 30 BFEBRN FC(F)(Cl)[C@](F)(Cl)C[C@@H]1CO1 ZINC000001681825 383922315 /nfs/dbraw/zinc/92/23/15/383922315.db2.gz SWHAYLLTYQCEPK-DMTCNVIQSA-N 0 0 208.994 2.512 40 30 BFEBRN CCCCOC(=O)[C@]1(C)O[C@@H]1c1ccccc1 ZINC000001734141 383933711 /nfs/dbraw/zinc/93/37/11/383933711.db2.gz BUSAPNYJIMUSIH-TZMCWYRMSA-N 0 0 234.295 2.860 40 30 BFEBRN CC(C)(C)OC(=O)N1CCCC[C@H]1[C@]1(C)CO1 ZINC000042331931 384131933 /nfs/dbraw/zinc/13/19/33/384131933.db2.gz DZFWGPZAYORATG-GWCFXTLKSA-N 0 0 241.331 2.565 40 30 BFEBRN CC[C@H](C)n1c(C#N)cc(N)c1N(CC)CC ZINC000225863951 384298378 /nfs/dbraw/zinc/29/83/78/384298378.db2.gz WLTUGUAJMCUAPY-JTQLQIEISA-N 0 0 234.347 2.759 40 30 BFEBRN CCN(CC)c1c(N)cc(C#N)n1C1CCCC1 ZINC000225863996 384298581 /nfs/dbraw/zinc/29/85/81/384298581.db2.gz YQCYRGCZLRJMAS-UHFFFAOYSA-N 0 0 246.358 2.903 40 30 BFEBRN O=C[C@@H]1C[C@H]1c1ccc(Br)cc1 ZINC000059858595 384374515 /nfs/dbraw/zinc/37/45/15/384374515.db2.gz NLMMXUBXFPXMCD-WPRPVWTQSA-N 0 0 225.085 2.752 40 30 BFEBRN COC(=O)c1ccc(/C=N/c2ccncc2)cc1 ZINC000016194169 384454051 /nfs/dbraw/zinc/45/40/51/384454051.db2.gz HDZOGUVOLBDFEC-MHWRWJLKSA-N 0 0 240.262 2.619 40 30 BFEBRN O=CCC(=O)c1cccc(Br)c1 ZINC000138614449 384581933 /nfs/dbraw/zinc/58/19/33/384581933.db2.gz OUJCOABBRVABFC-PLNGDYQASA-N 0 0 227.057 2.704 40 30 BFEBRN O=C(C=CNc1ccccn1)c1ccccc1 ZINC000101003800 384662148 /nfs/dbraw/zinc/66/21/48/384662148.db2.gz WXSJJFDDJPPOOO-PKNBQFBNSA-N 0 0 224.263 2.890 40 30 BFEBRN CO[P@](C)(=O)/C(Cc1ccccc1)=N/O ZINC000104310113 384821908 /nfs/dbraw/zinc/82/19/08/384821908.db2.gz NFNSCRWAQXPMNQ-NKSUMMKUSA-N 0 0 227.200 2.571 40 30 BFEBRN C=CCOc1c(Cl)cc(F)cc1C#N ZINC000225285163 384830690 /nfs/dbraw/zinc/83/06/90/384830690.db2.gz ZTEWVVPBGZPHKJ-UHFFFAOYSA-N 0 0 211.623 2.916 40 30 BFEBRN CCCn1c(C#N)cc(N)c1Cc1ccccc1 ZINC000225851473 384799125 /nfs/dbraw/zinc/79/91/25/384799125.db2.gz USKDRGKSCFQUEU-UHFFFAOYSA-N 0 0 239.322 2.943 40 30 BFEBRN Cn1c(C#N)cc(N)c1Cc1cccc(Cl)c1 ZINC000225850956 384804640 /nfs/dbraw/zinc/80/46/40/384804640.db2.gz QBHUUWGFCAJTDX-UHFFFAOYSA-N 0 0 245.713 2.723 40 30 BFEBRN CCCc1c(N)cc(C#N)n1Cc1ccccc1 ZINC000225853857 384812250 /nfs/dbraw/zinc/81/22/50/384812250.db2.gz DTEYZUJQTMFBCP-UHFFFAOYSA-N 0 0 239.322 2.943 40 30 BFEBRN Cl/N=C1\C=CC(Cl)=C\C1=N\Cl ZINC000104224423 384813250 /nfs/dbraw/zinc/81/32/50/384813250.db2.gz BVGZZKCRZBKROR-NJWBCTSZSA-N 0 0 209.463 2.869 40 30 BFEBRN CC(C)(C)Oc1ccc(C(=O)CC#N)cc1 ZINC000084931519 384905125 /nfs/dbraw/zinc/90/51/25/384905125.db2.gz HYFIIJUFFBGJLQ-UHFFFAOYSA-N 0 0 217.268 2.960 40 30 BFEBRN O/N=C(\c1ccccc1)c1ccc(O)cc1 ZINC000005031505 385013572 /nfs/dbraw/zinc/01/35/72/385013572.db2.gz BINATKJGYKUBBZ-BUHFOSPRSA-N 0 0 213.236 2.619 40 30 BFEBRN Cc1cc(Cl)ccc1NC(=O)C1(C#N)CC1 ZINC000156835382 384963625 /nfs/dbraw/zinc/96/36/25/384963625.db2.gz WQJNCGASDODDTM-UHFFFAOYSA-N 0 0 234.686 2.891 40 30 BFEBRN Cc1cc(/C=N/O)cnc1OCc1ccccc1 ZINC000072222373 385109143 /nfs/dbraw/zinc/10/91/43/385109143.db2.gz AXCGJEZWSXMODG-CXUHLZMHSA-N 0 0 242.278 2.777 40 30 BFEBRN Cc1cc(C#N)cnc1N1CCc2ccccc2C1 ZINC000072222839 385112266 /nfs/dbraw/zinc/11/22/66/385112266.db2.gz MPTAUKJZQYKNGG-UHFFFAOYSA-N 0 0 249.317 2.824 40 30 BFEBRN N#Cc1c(Cl)cccc1N1CCSCC1 ZINC000000140238 385087558 /nfs/dbraw/zinc/08/75/58/385087558.db2.gz WXUQVNPKFQFHGW-UHFFFAOYSA-N 0 0 238.743 2.765 40 30 BFEBRN FC(F)(F)c1ccc(COC[C@H]2CO2)cc1 ZINC000095096168 385186873 /nfs/dbraw/zinc/18/68/73/385186873.db2.gz SCFAYXHXUBBHOS-JTQLQIEISA-N 0 0 232.201 2.621 40 30 BFEBRN COc1ccc(NC(=O)C(C)(C)C)cc1C#N ZINC000225785238 385161869 /nfs/dbraw/zinc/16/18/69/385161869.db2.gz DOAKRPIREFDYON-UHFFFAOYSA-N 0 0 232.283 2.551 40 30 BFEBRN C[C@@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000064219786 385246477 /nfs/dbraw/zinc/24/64/77/385246477.db2.gz OVOUPEXFPKOZTP-UWTATZPHSA-N 0 0 212.064 2.566 40 30 BFEBRN C#CCOCc1cccc(Br)c1 ZINC000096525809 385278423 /nfs/dbraw/zinc/27/84/23/385278423.db2.gz XTMSBXYPKFMIGS-UHFFFAOYSA-N 0 0 225.085 2.599 40 30 BFEBRN Cc1cc(/C=N/c2ccco2)c(C)n1C ZINC000408782357 385290948 /nfs/dbraw/zinc/29/09/48/385290948.db2.gz HHCPIUPQDBLGMR-MDWZMJQESA-N 0 0 202.257 2.986 40 30 BFEBRN CCn1nc(C)c(/N=C/c2ccco2)c1C ZINC000408976190 385419814 /nfs/dbraw/zinc/41/98/14/385419814.db2.gz QGRKVSYOZFVOIL-MDWZMJQESA-N 0 0 217.272 2.863 40 30 BFEBRN CCCOc1cccc(/C=C2/C(=O)ON=C2C)c1 ZINC000409081482 385470426 /nfs/dbraw/zinc/47/04/26/385470426.db2.gz PJIIPYRAINVEQC-UKTHLTGXSA-N 0 0 245.278 2.792 40 30 BFEBRN C=CCc1cc(CO)cc(OCC)c1OCC ZINC000409111516 385481368 /nfs/dbraw/zinc/48/13/68/385481368.db2.gz AUMWCLCTCYEVOC-UHFFFAOYSA-N 0 0 236.311 2.705 40 30 BFEBRN C=CCN1C(=O)S/C(=C/c2ccoc2)C1=O ZINC000409106424 385482921 /nfs/dbraw/zinc/48/29/21/385482921.db2.gz NIIODVXILACCNJ-RMKNXTFCSA-N 0 0 235.264 2.502 40 30 BFEBRN C#CCOc1c(Cl)cc(Cl)cc1/C=N/O ZINC000409053294 385462957 /nfs/dbraw/zinc/46/29/57/385462957.db2.gz BUFZUODUPXLUMH-AWNIVKPZSA-N 0 0 244.077 2.814 40 30 BFEBRN CSC(=S)NN=C(C)c1ccco1 ZINC000017060913 385508353 /nfs/dbraw/zinc/50/83/53/385508353.db2.gz KVMRADISELZAMK-RMKNXTFCSA-N 0 0 214.315 2.652 40 30 BFEBRN C[Si](C)(C)c1c[nH]nc1C=Nc1ccccc1 ZINC000221832625 386023532 /nfs/dbraw/zinc/02/35/32/386023532.db2.gz SWNFHTQIKLWWIF-NTEUORMPSA-N 0 0 243.386 2.706 40 30 BFEBRN CC(C)n1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865083 386224374 /nfs/dbraw/zinc/22/43/74/386224374.db2.gz LCPNQAPNALQKQO-UHFFFAOYSA-N 0 0 232.331 2.513 40 30 BFEBRN CCOc1ccc(/C=N\O)cc1Br ZINC000100250191 386513923 /nfs/dbraw/zinc/51/39/23/386513923.db2.gz DADXKRGJXABYHA-WDZFZDKYSA-N 0 0 244.088 2.656 40 30 BFEBRN C=C(C)CNC(=S)N(C)c1ccccc1 ZINC000016138580 386593980 /nfs/dbraw/zinc/59/39/80/386593980.db2.gz UFPQHGNLXBXRSX-UHFFFAOYSA-N 0 0 220.341 2.573 40 30 BFEBRN C=C(Br)CN(CCCC)C(C)=O ZINC000001669317 386645237 /nfs/dbraw/zinc/64/52/37/386645237.db2.gz RYJYWMIAKTXSOR-UHFFFAOYSA-N 0 0 234.137 2.544 40 30 BFEBRN C=C1C(=O)OC(C)(C)[C@H]1c1ccccc1 ZINC000002031912 386658725 /nfs/dbraw/zinc/65/87/25/386658725.db2.gz SYKAFLOVDXCZNR-LLVKDONJSA-N 0 0 202.253 2.662 40 30 BFEBRN Cc1ccc(C#Cc2ccc([N+](=O)[O-])cc2)cn1 ZINC000005337682 386808957 /nfs/dbraw/zinc/80/89/57/386808957.db2.gz NHXUTRHOOIJEIF-UHFFFAOYSA-N 0 0 238.246 2.698 40 30 BFEBRN Cc1cc(C#N)c(C)n1-c1cccc([N+](=O)[O-])c1 ZINC000223712014 387131891 /nfs/dbraw/zinc/13/18/91/387131891.db2.gz ZGLWGELWJKTYOV-UHFFFAOYSA-N 0 0 241.250 2.874 40 30 BFEBRN CC[C@H](C)n1c(C#N)ccc1CCOC ZINC000226030450 388345208 /nfs/dbraw/zinc/34/52/08/388345208.db2.gz KEJXNOLAQSMJKD-JTQLQIEISA-N 0 0 206.289 2.520 40 30 BFEBRN CCOS(=O)(=O)c1ccc(C(C)(C)C)cc1 ZINC000003162396 388366964 /nfs/dbraw/zinc/36/69/64/388366964.db2.gz PBFSAXBNEJICKS-UHFFFAOYSA-N 0 0 242.340 2.709 40 30 BFEBRN C[C@@H]1CCCC[C@@H]1Oc1cncc(C#N)c1 ZINC000242648350 388400128 /nfs/dbraw/zinc/40/01/28/388400128.db2.gz QTMMYRLZPKKTIZ-MFKMUULPSA-N 0 0 216.284 2.911 40 30 BFEBRN N#C[C@H]1CCC[C@H]1NCc1ccc(Cl)nc1 ZINC000216714349 388584986 /nfs/dbraw/zinc/58/49/86/388584986.db2.gz KWQZBPXEJYTMPW-GHMZBOCLSA-N 0 0 235.718 2.517 40 30 BFEBRN CCCc1c(C#N)cc(C(C)=O)n1CC ZINC000078404495 388680518 /nfs/dbraw/zinc/68/05/18/388680518.db2.gz XVUHCPHCIIRLBW-UHFFFAOYSA-N 0 0 204.273 2.535 40 30 BFEBRN COc1c(Br)cc(C)cc1C#N ZINC000057339534 388621539 /nfs/dbraw/zinc/62/15/39/388621539.db2.gz FEPZDVGZFVGRCT-UHFFFAOYSA-N 0 0 226.073 2.638 40 30 BFEBRN CCOc1ccc(-c2ccc(C#N)o2)cc1N ZINC000073640495 388641777 /nfs/dbraw/zinc/64/17/77/388641777.db2.gz OLQVILJBOMDGOH-UHFFFAOYSA-N 0 0 228.251 2.799 40 30 BFEBRN O=CCCc1c(F)ccc(F)c1Cl ZINC000106491129 388653662 /nfs/dbraw/zinc/65/36/62/388653662.db2.gz NPAYYCZRGRROFC-UHFFFAOYSA-N 0 0 204.603 2.750 40 30 BFEBRN N#Cc1ccc(N2CCCCC2=O)c(Cl)c1 ZINC000199770153 388654721 /nfs/dbraw/zinc/65/47/21/388654721.db2.gz HUCRYQWCXQVJMY-UHFFFAOYSA-N 0 0 234.686 2.729 40 30 BFEBRN CNc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000062796686 388656992 /nfs/dbraw/zinc/65/69/92/388656992.db2.gz QLWBJIJNQUXCBF-SSDOTTSWSA-N 0 0 206.314 2.786 40 30 BFEBRN COC(=O)c1ccc(-c2ccccc2C#N)o1 ZINC000022124232 388825787 /nfs/dbraw/zinc/82/57/87/388825787.db2.gz DHPYMMGZVDUWRT-UHFFFAOYSA-N 0 0 227.219 2.605 40 30 BFEBRN CCCn1c(C#N)cc(N)c1N1CCC[C@@H](C)C1 ZINC000225865643 388847387 /nfs/dbraw/zinc/84/73/87/388847387.db2.gz DLKYPWLTVNOFGS-LLVKDONJSA-N 0 0 246.358 2.588 40 30 BFEBRN CCCc1c(N)cc(C#N)n1[C@@H](C)CC ZINC000225852494 388847704 /nfs/dbraw/zinc/84/77/04/388847704.db2.gz ZAPHJWUPZSZSBY-VIFPVBQESA-N 0 0 205.305 2.865 40 30 BFEBRN C=C(C)CNC(=S)N1CCCc2ccccc21 ZINC000016191283 132243981 /nfs/dbraw/zinc/24/39/81/132243981.db2.gz FJUDQWUTZOVAFL-UHFFFAOYSA-N 0 0 246.379 2.890 40 30 BFEBRN CC(C)CC(=O)N1c2ccccc2C=C[C@@H]1C#N ZINC000001718729 132314566 /nfs/dbraw/zinc/31/45/66/132314566.db2.gz DDYOVAOSGFEDIV-CYBMUJFWSA-N 0 0 240.306 2.985 40 30 BFEBRN C(=N/c1nccs1)\c1cccc2c1OCOC2 ZINC000101670216 166229631 /nfs/dbraw/zinc/22/96/31/166229631.db2.gz NYRUSHJIKWTBOA-MKMNVTDBSA-N 0 0 246.291 2.760 40 30 BFEBRN C(=N/OCc1ccccc1)\c1ccccn1 ZINC000001644608 166229671 /nfs/dbraw/zinc/22/96/71/166229671.db2.gz OFVXRRHDUXNKLS-XNTDXEJSSA-N 0 0 212.252 2.632 40 30 BFEBRN C=CCNC(=O)[C@H](C)Oc1cc(C)cc(C)c1C ZINC000020105654 166388575 /nfs/dbraw/zinc/38/85/75/166388575.db2.gz NNNDJTXHWINGSG-ZDUSSCGKSA-N 0 0 247.338 2.681 40 30 BFEBRN C=CCNC(=O)[C@H](CC)Oc1ccc(C)c(C)c1 ZINC000044905014 166389912 /nfs/dbraw/zinc/38/99/12/166389912.db2.gz PRLMWBHWXJSNJM-AWEZNQCLSA-N 0 0 247.338 2.763 40 30 BFEBRN C=CCNC(=O)c1ccc2sc(C)nc2c1 ZINC000408978606 166393389 /nfs/dbraw/zinc/39/33/89/166393389.db2.gz NBZZFUWWEZJBPF-UHFFFAOYSA-N 0 0 232.308 2.521 40 30 BFEBRN C=CCNC(=S)N[C@@H](C)CCc1ccccc1 ZINC000006260319 166397532 /nfs/dbraw/zinc/39/75/32/166397532.db2.gz NMVPDWXROHJWBE-LBPRGKRZSA-N 0 0 248.395 2.658 40 30 BFEBRN C=CCOC(=O)C[C@@H](O)/C(=C\CCC)CC ZINC000001696891 166411778 /nfs/dbraw/zinc/41/17/78/166411778.db2.gz RHAXPQPOCPMQGW-NXIHDVOMSA-N 0 0 226.316 2.603 40 30 BFEBRN C=CCOc1cc(Cl)c(C#N)cc1OC ZINC000218294774 166422901 /nfs/dbraw/zinc/42/29/01/166422901.db2.gz ZNNHRGVTBBCTSR-UHFFFAOYSA-N 0 0 223.659 2.785 40 30 BFEBRN C=CCSc1nncc2ccccc21 ZINC000005382812 166428337 /nfs/dbraw/zinc/42/83/37/166428337.db2.gz IBLVHWQWZPLRLD-UHFFFAOYSA-N 0 0 202.282 2.908 40 30 BFEBRN CC1=CC(=O)[C@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO ZINC000031159938 168092526 /nfs/dbraw/zinc/09/25/26/168092526.db2.gz CDVMOSRXPDTXBF-CORIIIEPSA-N 0 0 236.355 2.957 40 30 biogenic,in-vitro BFEBRN CCOC(=O)C(C#N)=NNc1ccc(C)cc1C ZINC000103550041 170244743 /nfs/dbraw/zinc/24/47/43/170244743.db2.gz QDBYTVYAHNJNIV-IUDBQGPFSA-N 0 0 245.282 2.842 40 30 BFEBRN CCOC(=O)[C@@](C)(C#N)C1=CCCCC1 ZINC000004718903 170260349 /nfs/dbraw/zinc/26/03/49/170260349.db2.gz ZEONYZULERIQDF-LBPRGKRZSA-N 0 0 207.273 2.580 40 30 BFEBRN CCOC(=O)C(C#N)=NNc1cc(C)ccc1C ZINC000103550027 170262933 /nfs/dbraw/zinc/26/29/33/170262933.db2.gz QKDZXZWNIXRSJD-VVLLMFOMSA-N 0 0 245.282 2.842 40 30 BFEBRN CCOC(=O)C(C#N)=NNc1ccc(C)cc1C ZINC000103550045 170263543 /nfs/dbraw/zinc/26/35/43/170263543.db2.gz QDBYTVYAHNJNIV-VVLLMFOMSA-N 0 0 245.282 2.842 40 30 BFEBRN CCOC(=O)C1=C(O)C(=Cc2ccccc2)CC1 ZINC000004660707 170278855 /nfs/dbraw/zinc/27/88/55/170278855.db2.gz KHALZHFCWRDVCU-XSNHNAGMSA-N 0 0 244.290 2.612 40 30 BFEBRN COc1cc2ccc(CC#N)cc2cc1OC ZINC000001618664 175027507 /nfs/dbraw/zinc/02/75/07/175027507.db2.gz BEFXAEJYFVNMQB-UHFFFAOYSA-N 0 0 227.263 2.923 40 30 BFEBRN COc1ccc(/C=C2\CCCC2=O)cc1 ZINC000001711955 175048000 /nfs/dbraw/zinc/04/80/00/175048000.db2.gz NKLZMIMNDAOSEC-PKNBQFBNSA-N 0 0 202.253 2.832 40 30 BFEBRN COc1ccc(C(=O)/C=C/c2ccc[nH]2)cc1 ZINC000007939567 175053034 /nfs/dbraw/zinc/05/30/34/175053034.db2.gz KCGIRNKMRGZLAZ-RMKNXTFCSA-N 0 0 227.263 2.919 40 30 BFEBRN COc1ccccc1C1(C#N)CCC(=O)CC1 ZINC000039393444 175319809 /nfs/dbraw/zinc/31/98/09/175319809.db2.gz OJEYROFCWOJHCR-UHFFFAOYSA-N 0 0 229.279 2.600 40 30 BFEBRN C[C@@H]1CCc2cnc(Cl)c(C#N)c2C1 ZINC000005528181 176240333 /nfs/dbraw/zinc/24/03/33/176240333.db2.gz YKENCXYWERSXCW-SSDOTTSWSA-N 0 0 206.676 2.731 40 30 BFEBRN C[C@H]1CCc2cnc(Cl)c(C#N)c2C1 ZINC000005529464 177210257 /nfs/dbraw/zinc/21/02/57/177210257.db2.gz YKENCXYWERSXCW-ZETCQYMHSA-N 0 0 206.676 2.731 40 30 BFEBRN N#CCC(=O)c1ccc2ccccc2c1O ZINC000199556882 526443628 /nfs/dbraw/zinc/44/36/28/526443628.db2.gz UHZPNSMCWHRZRI-UHFFFAOYSA-N 0 0 211.220 2.642 40 30 BFEBRN C=CC[C@H](O)/C=C/c1ccccc1OC ZINC000199532103 322958097 /nfs/dbraw/zinc/95/80/97/322958097.db2.gz WJMSSIRWBOXKGO-VMPCVLLUSA-N 0 0 204.269 2.645 40 30 BFEBRN C=CC[C@H](O)/C=C/c1ccccc1[N+](=O)[O-] ZINC000199532124 322957972 /nfs/dbraw/zinc/95/79/72/322957972.db2.gz VNIDULDASAJSNG-FBOQAHMBSA-N 0 0 219.240 2.545 40 30 BFEBRN C/C=C(/CC)[C@@](C#N)(CC)C(=O)OCC ZINC000001600375 322810468 /nfs/dbraw/zinc/81/04/68/322810468.db2.gz BNJALDIQJCOAEB-JSJZCHLLSA-N 0 0 209.289 2.826 40 30 BFEBRN C=CCOC(=O)c1snnc1-c1ccccc1 ZINC000223832643 488019801 /nfs/dbraw/zinc/01/98/01/488019801.db2.gz SMJGZQANOIXCRX-UHFFFAOYSA-N 0 0 246.291 2.548 40 30 BFEBRN CN1CCC(=O)/C(=C/c2ccc(Cl)cc2)C1 ZINC000169974111 490260948 /nfs/dbraw/zinc/26/09/48/490260948.db2.gz CERVOOBGZYQUKC-DHZHZOJOSA-N 0 0 235.714 2.628 40 30 BFEBRN C#CC(=O)c1cc(C)ccc1Br ZINC000161823381 518237482 /nfs/dbraw/zinc/23/74/82/518237482.db2.gz SGLTXQOTEIFWRJ-UHFFFAOYSA-N 0 0 223.069 2.573 40 30 BFEBRN CC(C)Oc1ccc(Br)c(C#N)n1 ZINC000225736099 519778185 /nfs/dbraw/zinc/77/81/85/519778185.db2.gz VFVZHBAEERNZIL-UHFFFAOYSA-N 0 0 241.088 2.503 40 30 BFEBRN COc1ccc(SC(=NC#N)SC)cc1 ZINC000256080967 525099593 /nfs/dbraw/zinc/09/95/93/525099593.db2.gz WBSGUYYVNOJHJF-UHFFFAOYSA-N 0 0 238.337 2.987 40 30 BFEBRN N#Cc1c(Cl)ncnc1Nc1ccc(F)cc1 ZINC000225740418 526520176 /nfs/dbraw/zinc/52/01/76/526520176.db2.gz HSXYHDOSRRQHRT-UHFFFAOYSA-N 0 0 248.648 2.884 40 30 BFEBRN O=CCc1ccc(F)c(C(F)(F)F)c1 ZINC000095631414 527140219 /nfs/dbraw/zinc/14/02/19/527140219.db2.gz QOOYHOHPLWWYNX-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN O=C1CCCCC1=CNc1ccc(O)cc1 ZINC000096129603 636670577 /nfs/dbraw/zinc/67/05/77/636670577.db2.gz ZTOSJTIBKOCUCF-MDZDMXLPSA-N 0 0 217.268 2.831 40 30 BFEBRN N#Cc1ccc2c(c1)[C@H]1CCC=S1(=O)N2 ZINC001503350595 988662195 /nfs/dbraw/zinc/66/21/95/988662195.db2.gz DODDSMNPOPGJFY-ABAIWWIYSA-N 0 0 218.281 2.506 40 30 BFEBRN Cc1cc(C)nc(N=NCc2ccsc2)n1 ZINC000035771345 177936710 /nfs/dbraw/zinc/93/67/10/177936710.db2.gz MIBCUYUFCSSYSS-SDQBBNPISA-N 0 0 232.312 2.601 40 30 BFEBRN Cc1cc2c(cn1)/C(=N/O)c1ccccc1-2 ZINC000012341319 178293399 /nfs/dbraw/zinc/29/33/99/178293399.db2.gz KETYVLOUIAGOMP-FYWRMAATSA-N 0 0 210.236 2.597 40 30 BFEBRN C=CC[C@H](O)/C=C/c1ccc(OC)cc1 ZINC000199532173 398264563 /nfs/dbraw/zinc/26/45/63/398264563.db2.gz NQZFURRAMALGHE-ZCRIDZFUSA-N 0 0 204.269 2.645 40 30 BFEBRN N#CCCOC(=O)Nc1cccc(Cl)c1 ZINC000001640939 342706851 /nfs/dbraw/zinc/70/68/51/342706851.db2.gz MPBQWHXSXRKKPK-UHFFFAOYSA-N 0 0 224.647 2.802 40 30 BFEBRN C[C@@H](C#N)OC(=O)Nc1cccc(Cl)c1 ZINC000001655928 342707291 /nfs/dbraw/zinc/70/72/91/342707291.db2.gz PYDFEASVFQEKCV-ZETCQYMHSA-N 0 0 224.647 2.801 40 30 BFEBRN C=CC(=O)C[C@H](O)c1ccc(Cl)cc1 ZINC000001719016 342711049 /nfs/dbraw/zinc/71/10/49/342711049.db2.gz UEOIKIHSLGCKOL-NSHDSACASA-N 0 0 210.660 2.519 40 30 BFEBRN CC(C)(C)C1=CC(=O)[C@](C#N)(C(C)(C)C)C1=O ZINC000002033390 342714852 /nfs/dbraw/zinc/71/48/52/342714852.db2.gz YVGKZQRYZABJGL-AWEZNQCLSA-N 0 0 233.311 2.667 40 30 BFEBRN CCCCCCCCS[C@@H](C)C(N)=O ZINC000002043865 342715375 /nfs/dbraw/zinc/71/53/75/342715375.db2.gz VEFIMOIFFKQCTC-JTQLQIEISA-N 0 0 217.378 2.954 40 30 BFEBRN C(=N\OCc1ccccc1)\c1ccncc1 ZINC000004577906 342749495 /nfs/dbraw/zinc/74/94/95/342749495.db2.gz DUCOZYAQYJSURU-GDNBJRDFSA-N 0 0 212.252 2.632 40 30 BFEBRN CC(C)=NOCCCCON=C(C)C ZINC000005329872 342762316 /nfs/dbraw/zinc/76/23/16/342762316.db2.gz VGLPEIUFMHQFPM-UHFFFAOYSA-N 0 0 200.282 2.591 40 30 BFEBRN C[C@H](N)C(C#N)=NNc1ccccc1Cl ZINC000005515658 342765159 /nfs/dbraw/zinc/76/51/59/342765159.db2.gz SDTSNYVMCFDKPY-ATTUNGCDSA-N 0 0 222.679 2.663 40 30 BFEBRN N#CCCn1nc(-c2ccccc2)[nH]c1=S ZINC000006829685 342783960 /nfs/dbraw/zinc/78/39/60/342783960.db2.gz ALDMEWRUNZATRA-UHFFFAOYSA-N 0 0 230.296 2.521 40 30 BFEBRN CCOc1ccc([C@@H](C#N)N(C)C)cc1OCC ZINC000031769125 342790369 /nfs/dbraw/zinc/79/03/69/342790369.db2.gz YOWLINZASNDMHX-GFCCVEGCSA-N 0 0 248.326 2.610 40 30 BFEBRN CCOc1ccc([C@H](C#N)N(C)C)cc1OCC ZINC000031769127 342790426 /nfs/dbraw/zinc/79/04/26/342790426.db2.gz YOWLINZASNDMHX-LBPRGKRZSA-N 0 0 248.326 2.610 40 30 BFEBRN Cc1cc(N2CCCCCC2)ncc1/C=N/O ZINC000072223514 259321557 /nfs/dbraw/zinc/32/15/57/259321557.db2.gz VUEYLJHGWAKYLV-XNTDXEJSSA-N 0 0 233.315 2.579 40 30 BFEBRN C/N=C(\c1ccccc1)N(O)c1ccccc1 ZINC000012433010 342852262 /nfs/dbraw/zinc/85/22/62/342852262.db2.gz ORSZUZSZHSUGEK-CCEZHUSRSA-N 0 0 226.279 2.959 40 30 BFEBRN CC(C)[C@H]1CC[C@@H](C)C[C@@H]1OC(=O)CC#N ZINC000013405399 342866640 /nfs/dbraw/zinc/86/66/40/342866640.db2.gz KCZNYQIXVJEFPW-UTUOFQBUSA-N 0 0 223.316 2.904 40 30 BFEBRN COC(=O)c1cc(Cl)c(Cl)cc1C#N ZINC000038918188 398329238 /nfs/dbraw/zinc/32/92/38/398329238.db2.gz SVHFLKHSMSIMPB-UHFFFAOYSA-N 0 0 230.050 2.652 40 30 BFEBRN N#CC1(c2cnccc2C(F)(F)F)CC1 ZINC000095094262 346899350 /nfs/dbraw/zinc/89/93/50/346899350.db2.gz DRPVLHCIXDHJPF-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN C=CCOC(=O)[C@@H](O)[C@@H](CC)CCCCC ZINC000001687136 187245641 /nfs/dbraw/zinc/24/56/41/187245641.db2.gz NVXIZKYCSXQIKE-RYUDHWBXSA-N 0 0 228.332 2.683 40 30 BFEBRN N#CCSc1cccc2cccnc21 ZINC000002703347 187245962 /nfs/dbraw/zinc/24/59/62/187245962.db2.gz RHVOSYOWCZNYSE-UHFFFAOYSA-N 0 0 200.266 2.850 40 30 BFEBRN CC(=O)C(=CNc1cccc(Cl)c1)C(C)=O ZINC000004267978 187246924 /nfs/dbraw/zinc/24/69/24/187246924.db2.gz WJSMFNQKVPIDAU-UHFFFAOYSA-N 0 0 237.686 2.814 40 30 BFEBRN CC(=O)Oc1ccc(/C=C(/C)C(C)=O)cc1 ZINC000001679183 187245072 /nfs/dbraw/zinc/24/50/72/187245072.db2.gz IJCWMRYUMHIUJK-HJWRWDBZSA-N 0 0 218.252 2.604 40 30 BFEBRN N#CCNCc1ccc(-c2ccccc2F)o1 ZINC000022076487 136277905 /nfs/dbraw/zinc/27/79/05/136277905.db2.gz GBEBCITWGXCKOL-UHFFFAOYSA-N 0 0 230.242 2.699 40 30 BFEBRN Cc1cccc(/C=N\OCc2ccccc2)n1 ZINC000016982959 187251513 /nfs/dbraw/zinc/25/15/13/187251513.db2.gz CISKZGJZNWBKSC-GDNBJRDFSA-N 0 0 226.279 2.941 40 30 BFEBRN C/C=C(/C)[C@](C#N)(CCC)C(=O)OCC ZINC000017162201 187251724 /nfs/dbraw/zinc/25/17/24/187251724.db2.gz VTSXSFDYXGOMAM-XTOZHPGHSA-N 0 0 209.289 2.826 40 30 BFEBRN CCC(CC)CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000017302204 187252010 /nfs/dbraw/zinc/25/20/10/187252010.db2.gz ADDXFCCKFSVDLB-QPEQYQDCSA-N 0 0 236.275 2.824 40 30 BFEBRN C=CC[C@H](COCc1ccccc1)OC ZINC000044138542 187354973 /nfs/dbraw/zinc/35/49/73/187354973.db2.gz WGBXJLGIERQJAK-CYBMUJFWSA-N 0 0 206.285 2.794 40 30 BFEBRN C#CCNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000018837899 259373066 /nfs/dbraw/zinc/37/30/66/259373066.db2.gz NLJNBZWFXAXEAQ-UHFFFAOYSA-N 0 0 235.286 2.717 40 30 BFEBRN C=C1C(=O)O[C@H]2C[C@H](C)C(CCC(C)=O)=CC[C@@H]12 ZINC000014620389 347028358 /nfs/dbraw/zinc/02/83/58/347028358.db2.gz AVFIYMSJDDGDBQ-HERUPUMHSA-N 0 0 248.322 2.810 40 30 biogenic,in-vitro BFEBRN CC1(C)[C@H]2CC[C@]1(Br)/C(=N\O)C2 ZINC000072220774 344513823 /nfs/dbraw/zinc/51/38/23/344513823.db2.gz CSBGJIXXZJOLGS-ZQBJRUARSA-N 0 0 232.121 2.790 40 30 BFEBRN CC1(C)[C@@H]2CC[C@@]1(Br)/C(=N\O)C2 ZINC000072220775 344514096 /nfs/dbraw/zinc/51/40/96/344514096.db2.gz CSBGJIXXZJOLGS-YZOWWCITSA-N 0 0 232.121 2.790 40 30 BFEBRN CCOc1ccc(-c2cc(CC#N)[nH]n2)cc1 ZINC000072220386 344514962 /nfs/dbraw/zinc/51/49/62/344514962.db2.gz KHLMTBMEKIRVDR-UHFFFAOYSA-N 0 0 227.267 2.541 40 30 BFEBRN COc1cc(C)c(Br)c(C)c1C#N ZINC000057339646 192088404 /nfs/dbraw/zinc/08/84/04/192088404.db2.gz DUFZCSHEUIEPDT-UHFFFAOYSA-N 0 0 240.100 2.946 40 30 BFEBRN Cc1ccc2c(c1)[C@H](CC#N)C(=O)N2CC1CC1 ZINC000218780045 178953524 /nfs/dbraw/zinc/95/35/24/178953524.db2.gz OXSAZGYBJNNAST-LBPRGKRZSA-N 0 0 240.306 2.749 40 30 BFEBRN C=C(C)COP(=O)(OCC)OCC ZINC000001602866 187364559 /nfs/dbraw/zinc/36/45/59/187364559.db2.gz NNJQYEKABAGRGY-UHFFFAOYSA-N 0 0 208.194 2.760 40 30 BFEBRN N#Cc1cc(Cl)c(Cl)cc1[N+](=O)[O-] ZINC000034071259 346189064 /nfs/dbraw/zinc/18/90/64/346189064.db2.gz DQEOUPUFGJBXFK-UHFFFAOYSA-N 0 0 217.011 2.773 40 30 BFEBRN C=CC[NH2+]Cc1c(O)ccc2ccccc21 ZINC000019875782 187317535 /nfs/dbraw/zinc/31/75/35/187317535.db2.gz UUIZZAFYRQTSEG-UHFFFAOYSA-N 0 0 213.280 2.821 40 30 BFEBRN N#CCCCSc1nnc(-c2ccccn2)o1 ZINC000004388550 346248555 /nfs/dbraw/zinc/24/85/55/346248555.db2.gz FBSZGYKMWNEYLA-UHFFFAOYSA-N 0 0 246.295 2.527 40 30 BFEBRN CC(C)COc1c(C#N)cc(F)cc1[N+](=O)[O-] ZINC000225286490 187320672 /nfs/dbraw/zinc/32/06/72/187320672.db2.gz HGSNXMKZZJDUSM-UHFFFAOYSA-N 0 0 238.218 2.640 40 30 BFEBRN Cc1cc(-c2cccnc2)[nH]c(=S)c1C#N ZINC000000125928 346508102 /nfs/dbraw/zinc/50/81/02/346508102.db2.gz LZNQKDYOTOUAGF-UHFFFAOYSA-N 0 0 227.292 2.986 40 30 BFEBRN Cc1cccc(NC(=O)C2(C#N)CC2)c1C ZINC000156831988 179125448 /nfs/dbraw/zinc/12/54/48/179125448.db2.gz QFCRZQLCYVXMPJ-UHFFFAOYSA-N 0 0 214.268 2.546 40 30 BFEBRN CN(c1ccccc1)[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005611322 346629078 /nfs/dbraw/zinc/62/90/78/346629078.db2.gz KJGQOJWXILNTKQ-MQPBCWPUSA-N 0 0 230.311 2.752 40 30 BFEBRN Cc1nc(N2CCCCCC2)ccc1C#N ZINC000072224565 180001599 /nfs/dbraw/zinc/00/15/99/180001599.db2.gz VDUNBWDPBQGKPJ-UHFFFAOYSA-N 0 0 215.300 2.642 40 30 BFEBRN CC(=O)C/C(=N/C(C)C)[C@H](C(C)=O)C(C)C ZINC000100218919 191062427 /nfs/dbraw/zinc/06/24/27/191062427.db2.gz QDZUXAAKOJCPBC-BSHRGCEOSA-N 0 0 225.332 2.676 40 30 BFEBRN CCOc1cc(/C=N/O)ccc1OCC(C)C ZINC000033720514 350455873 /nfs/dbraw/zinc/45/58/73/350455873.db2.gz XREMPHDABPBCIY-RIYZIHGNSA-N 0 0 237.299 2.928 40 30 BFEBRN CCCCCCCC[C@H]1CCC(=O)NC1=O ZINC000001612016 168655117 /nfs/dbraw/zinc/65/51/17/168655117.db2.gz IKEYSXUFSXNJFC-NSHDSACASA-N 0 0 225.332 2.790 40 30 BFEBRN CC(C)=CCOC1=CC(=O)c2ccccc2C1=O ZINC000001609685 187584108 /nfs/dbraw/zinc/58/41/08/187584108.db2.gz XFZFQASPBARVAD-UHFFFAOYSA-N 0 0 242.274 2.932 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)C(CCC(C)=O)=CC[C@@H]12 ZINC000014620390 187652176 /nfs/dbraw/zinc/65/21/76/187652176.db2.gz AVFIYMSJDDGDBQ-BIGNPOOSSA-N 0 0 248.322 2.810 40 30 biogenic,in-vitro BFEBRN C=C1C(=O)O[C@@H]2C3=C(C)CCC=C3CC[C@@H]12 ZINC000040867239 352603891 /nfs/dbraw/zinc/60/38/91/352603891.db2.gz FIHLJIPQLBSNMM-AAEUAGOBSA-N 0 0 216.280 2.915 40 30 BFEBRN CC(C)(C)OC(=O)NCCCCCCC=O ZINC000059025937 352656149 /nfs/dbraw/zinc/65/61/49/352656149.db2.gz UXRRXDCIDPKVLE-UHFFFAOYSA-N 0 0 229.320 2.661 40 30 BFEBRN c1ccc2c(c1)CCCC/C2=N\OC[C@H]1CO1 ZINC000017189156 187933904 /nfs/dbraw/zinc/93/39/04/187933904.db2.gz LTMIGQKLRCCGLK-XROPSADXSA-N 0 0 231.295 2.533 40 30 BFEBRN CC1(C)/C(=N/O)[C@@]2(Br)CC[C@@H]1C2 ZINC000085385388 187972417 /nfs/dbraw/zinc/97/24/17/187972417.db2.gz PCCIVERFSVHDBB-YZOWWCITSA-N 0 0 232.121 2.790 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@]4(C)O[C@]43C[C@H]12 ZINC000004028584 187986671 /nfs/dbraw/zinc/98/66/71/187986671.db2.gz BSZNUAGWEMADPW-BBIZWXPBSA-N 0 0 248.322 2.596 40 30 biogenic BFEBRN N#CCCCOc1cc(F)c(F)c(F)c1 ZINC000095733909 188015745 /nfs/dbraw/zinc/01/57/45/188015745.db2.gz KMKRJQHRGIVYEZ-UHFFFAOYSA-N 0 0 215.174 2.786 40 30 BFEBRN C=CC[C@@H](O)c1cc(Cl)ccc1OC ZINC000095731577 188016170 /nfs/dbraw/zinc/01/61/70/188016170.db2.gz ADXAYDYDYCHVQE-SNVBAGLBSA-N 0 0 212.676 2.958 40 30 BFEBRN CC(C)CN1c2ccccc2[C@H](CC#N)C1=O ZINC000218748228 353150899 /nfs/dbraw/zinc/15/08/99/353150899.db2.gz LKHFOYOPNNCNEH-LBPRGKRZSA-N 0 0 228.295 2.686 40 30 BFEBRN C=C(C)C(=O)OC/C=C\c1ccccc1 ZINC000017149193 188232203 /nfs/dbraw/zinc/23/22/03/188232203.db2.gz QJAIDMRTITZOLC-TWGQIWQCSA-N 0 0 202.253 2.819 40 30 BFEBRN C#Cc1cccc(OCC(F)(F)F)c1 ZINC000169797007 188252179 /nfs/dbraw/zinc/25/21/79/188252179.db2.gz VBJCXVOTHBUGJC-UHFFFAOYSA-N 0 0 200.159 2.609 40 30 BFEBRN CCCCCC1(C)C(C#N)(C#N)C1(C#N)C#N ZINC000001643324 188274359 /nfs/dbraw/zinc/27/43/59/188274359.db2.gz UKZJCVMDJAFGHL-UHFFFAOYSA-N 0 0 226.283 2.654 40 30 BFEBRN OCc1ccccc1/N=C/c1ccccc1O ZINC000012495693 188279797 /nfs/dbraw/zinc/27/97/97/188279797.db2.gz KGPJDFCGZWTJAP-OQLLNIDSSA-N 0 0 227.263 2.635 40 30 BFEBRN SCCc1nc2cc(Cl)ccc2[nH]1 ZINC000017377324 188280709 /nfs/dbraw/zinc/28/07/09/188280709.db2.gz PAXXXTOYJAGWPP-UHFFFAOYSA-N 0 0 212.705 2.689 40 30 BFEBRN C[C@H]1CC[C@@H]1COc1ccc(C#N)cc1 ZINC000096526454 188321299 /nfs/dbraw/zinc/32/12/99/188321299.db2.gz JSQIEDNLUQCLIA-CMPLNLGQSA-N 0 0 201.269 2.983 40 30 BFEBRN Cc1nc(Br)c(C#N)c(C)c1C ZINC000095533162 188319725 /nfs/dbraw/zinc/31/97/25/188319725.db2.gz VONITRMHYCCXBP-UHFFFAOYSA-N 0 0 225.089 2.641 40 30 BFEBRN CC(C)(C)OC(=O)N1CCCC[C@H]1CC#N ZINC000040448883 188338352 /nfs/dbraw/zinc/33/83/52/188338352.db2.gz JWSIENSNGUDMIG-JTQLQIEISA-N 0 0 224.304 2.690 40 30 BFEBRN Cc1ccc(C(C)N=Nc2nc(C)cc(C)n2)o1 ZINC000013155071 188342739 /nfs/dbraw/zinc/34/27/39/188342739.db2.gz VFXLQGLEVRJXOZ-WJDWOHSUSA-N 0 0 244.298 2.831 40 30 BFEBRN N#Cc1ccccc1C1(F)CCOCC1 ZINC000097758584 188366922 /nfs/dbraw/zinc/36/69/22/188366922.db2.gz RUTCOHKFZWLZTK-UHFFFAOYSA-N 0 0 205.232 2.533 40 30 BFEBRN Cc1ccc(C#C[C@](C)(O)C(C)(C)C)cn1 ZINC000013144568 188407035 /nfs/dbraw/zinc/40/70/35/188407035.db2.gz CJVPITOXSQRPMF-AWEZNQCLSA-N 0 0 217.312 2.539 40 30 BFEBRN N#CC1(O[C@@H]2CCCCO2)Cc2ccccc2C1 ZINC000004972425 181030920 /nfs/dbraw/zinc/03/09/20/181030920.db2.gz DURQZMZVCBQYOT-CQSZACIVSA-N 0 0 243.306 2.591 40 30 BFEBRN N#CC(=NNc1ccccc1Cl)C(=O)C1CC1 ZINC000104245346 181024821 /nfs/dbraw/zinc/02/48/21/181024821.db2.gz DGLDBWWVQLBJAE-WJDWOHSUSA-N 0 0 247.685 2.611 40 30 BFEBRN N#CC1(COc2ccc(F)cc2)CCOCC1 ZINC000085390531 181028596 /nfs/dbraw/zinc/02/85/96/181028596.db2.gz KCRBTBWSGUPGDC-UHFFFAOYSA-N 0 0 235.258 2.525 40 30 BFEBRN N#CC1CCN(C(=O)c2ccccc2Cl)CC1 ZINC000032104207 181033098 /nfs/dbraw/zinc/03/30/98/181033098.db2.gz WRHXOEDWUMYAMR-UHFFFAOYSA-N 0 0 248.713 2.716 40 30 BFEBRN N#CCOc1ccccc1C(F)(F)F ZINC000016698359 181044039 /nfs/dbraw/zinc/04/40/39/181044039.db2.gz SKCVLGAJDDIMCX-UHFFFAOYSA-N 0 0 201.147 2.608 40 30 BFEBRN N#CC[C@H](C#N)c1ccc(Br)cc1 ZINC000041264878 181045727 /nfs/dbraw/zinc/04/57/27/181045727.db2.gz ZBDOFUOVIWTPCZ-SECBINFHSA-N 0 0 235.084 2.970 40 30 BFEBRN N#CCc1cc(Cl)cc(Cl)c1[N+](=O)[O-] ZINC000196101426 181047996 /nfs/dbraw/zinc/04/79/96/181047996.db2.gz YOKGVJFZYWYOJS-UHFFFAOYSA-N 0 0 231.038 2.968 40 30 BFEBRN N#C[C@@H](c1ccc(O)cc1)C1(O)CCCCC1 ZINC000022060693 181057826 /nfs/dbraw/zinc/05/78/26/181057826.db2.gz HVHRRFPUUJSPLA-ZDUSSCGKSA-N 0 0 231.295 2.695 40 30 in-vitro BFEBRN N#C[C@@]1(c2ccccc2)Cc2ccccc2C(=O)O1 ZINC000003848213 181062412 /nfs/dbraw/zinc/06/24/12/181062412.db2.gz MVGIOVXTGXMUPK-MRXNPFEDSA-N 0 0 249.269 2.819 40 30 BFEBRN N#C[C@]1(c2ccccc2)Cc2ccccc2C(=O)O1 ZINC000003848216 181071507 /nfs/dbraw/zinc/07/15/07/181071507.db2.gz MVGIOVXTGXMUPK-INIZCTEOSA-N 0 0 249.269 2.819 40 30 BFEBRN N#Cc1c(N)onc1-c1c(F)cccc1Cl ZINC000107074743 181071520 /nfs/dbraw/zinc/07/15/20/181071520.db2.gz VACJCLSXFFVMQT-UHFFFAOYSA-N 0 0 237.621 2.588 40 30 BFEBRN N#C[C@@]1(c2ccccc2)O[C@]1(C#N)c1ccccc1 ZINC000018120735 181071533 /nfs/dbraw/zinc/07/15/33/181071533.db2.gz ZPLPDZCXFNDANZ-IYBDPMFKSA-N 0 0 246.269 2.855 40 30 BFEBRN N#Cc1cc(-c2ccc(Br)cc2)on1 ZINC000032104225 181080572 /nfs/dbraw/zinc/08/05/72/181080572.db2.gz DMEUQFDZNJZJRW-UHFFFAOYSA-N 0 0 249.067 2.976 40 30 BFEBRN N#Cc1cc(N)ccc1NCc1ccc(F)cc1 ZINC000020134986 181089000 /nfs/dbraw/zinc/08/90/00/181089000.db2.gz ARDLUQXSEVBWDB-UHFFFAOYSA-N 0 0 241.269 2.892 40 30 BFEBRN N#Cc1ccc(/N=N\N2CCCC2)cc1 ZINC000104317277 181097065 /nfs/dbraw/zinc/09/70/65/181097065.db2.gz RDVZYERLISWMGZ-YPKPFQOOSA-N 0 0 200.245 2.653 40 30 BFEBRN N#Cc1ccc2nc3c(nc2c1)[C@@H]1CC[C@H]3C1 ZINC000217623204 181133364 /nfs/dbraw/zinc/13/33/64/181133364.db2.gz BMAGCBRVXMSIOK-VHSXEESVSA-N 0 0 221.263 2.866 40 30 BFEBRN N#Cc1nc2ccccc2n1OCc1ccccc1 ZINC000013207598 181169308 /nfs/dbraw/zinc/16/93/08/181169308.db2.gz XFMBKJIWRHGCAJ-UHFFFAOYSA-N 0 0 249.273 2.537 40 30 BFEBRN NC(=S)N=NCc1cc(Cl)cc(Cl)c1 ZINC000001701550 181184546 /nfs/dbraw/zinc/18/45/46/181184546.db2.gz OTKIBPHYGDDNDE-UUILKARUSA-N 0 0 248.138 2.572 40 30 in-vivo BFEBRN N/N=C1/C[C@H](c2ccccc2)Oc2ccccc21 ZINC000004348885 181185543 /nfs/dbraw/zinc/18/55/43/181185543.db2.gz LTYOJFOTFBGRPP-WIZMWCRPSA-N 0 0 238.290 2.873 40 30 BFEBRN CC(C)(O)C#Cc1cccc2ccccc12 ZINC000002379212 355919718 /nfs/dbraw/zinc/91/97/18/355919718.db2.gz AMYGGBXEZDIXRT-UHFFFAOYSA-N 0 0 210.276 2.962 40 30 BFEBRN N#Cc1cnccc1Oc1cccc(F)c1 ZINC000399516846 356962591 /nfs/dbraw/zinc/96/25/91/356962591.db2.gz PCDMQYJBDQEULW-UHFFFAOYSA-N 0 0 214.199 2.885 40 30 BFEBRN N#Cc1cnccc1Oc1cccc(C=O)c1 ZINC000685937854 538763597 /nfs/dbraw/zinc/76/35/97/538763597.db2.gz WZDBUAWRYKRKJD-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN CN(c1ccc(C#N)cc1N)C1CCCCC1 ZINC000035674197 358086976 /nfs/dbraw/zinc/08/69/76/358086976.db2.gz KENZKKAEJRFUJK-UHFFFAOYSA-N 0 0 229.327 2.909 40 30 BFEBRN N#Cc1ccc(N[C@@H](CO)CC2CCCC2)cc1 ZINC000611222226 359138224 /nfs/dbraw/zinc/13/82/24/359138224.db2.gz IIIWNQUYDFPYCK-OAHLLOKOSA-N 0 0 244.338 2.911 40 30 BFEBRN CSc1nc2c(cc1C#N)C[C@H](C)CC2 ZINC000039326189 359557370 /nfs/dbraw/zinc/55/73/70/359557370.db2.gz AOBJHIJAEUMMSX-MRVPVSSYSA-N 0 0 218.325 2.800 40 30 BFEBRN CSc1nc2c(cc1C#N)C[C@@H](C)CC2 ZINC000039326191 359557400 /nfs/dbraw/zinc/55/74/00/359557400.db2.gz AOBJHIJAEUMMSX-QMMMGPOBSA-N 0 0 218.325 2.800 40 30 BFEBRN NC1=C(C(=O)c2ccccc2)CCCC1 ZINC000031749174 181338387 /nfs/dbraw/zinc/33/83/87/181338387.db2.gz FRIRJFAKYICOBP-UHFFFAOYSA-N 0 0 201.269 2.656 40 30 BFEBRN CCN(CC)[C@H](C#N)c1ccc(F)cc1 ZINC000019934223 371203288 /nfs/dbraw/zinc/20/32/88/371203288.db2.gz MYFBQCNEASUYJR-GFCCVEGCSA-N 0 0 206.264 2.732 40 30 BFEBRN CCc1cc(-c2ccccc2)c(C#N)c(N)n1 ZINC000020436989 371281582 /nfs/dbraw/zinc/28/15/82/371281582.db2.gz IHCAOYBJSBJURD-UHFFFAOYSA-N 0 0 223.279 2.765 40 30 BFEBRN Nc1ccccc1NN=Cc1ccccc1 ZINC000031671888 181754867 /nfs/dbraw/zinc/75/48/67/181754867.db2.gz LEECWLZJGWLVIS-GDNBJRDFSA-N 0 0 211.268 2.715 40 30 BFEBRN O=[N+]([O-])c1ccc(/C=N/N=C/c2ccco2)cc1 ZINC000001709294 182927163 /nfs/dbraw/zinc/92/71/63/182927163.db2.gz ZGMLBZYISUQBET-UQNWOCKMSA-N 0 0 243.222 2.641 40 30 BFEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccoc2)c1 ZINC000408592546 182945587 /nfs/dbraw/zinc/94/55/87/182945587.db2.gz MLIPJZOMLAEBGT-NTUHNPAUSA-N 0 0 246.222 2.739 40 30 BFEBRN CCCCn1c(C#N)cc(N)c1OC(C)C ZINC000225874716 169032361 /nfs/dbraw/zinc/03/23/61/169032361.db2.gz KOIPOOSCXCJGSM-UHFFFAOYSA-N 0 0 221.304 2.529 40 30 BFEBRN OC[C@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000001659995 183159507 /nfs/dbraw/zinc/15/95/07/183159507.db2.gz ZEVYUFMALOLWIC-LSDHHAIUSA-N 0 0 226.275 2.646 40 30 BFEBRN Oc1ccc(C=NNc2ccccc2)cc1O ZINC000026282146 183266475 /nfs/dbraw/zinc/26/64/75/183266475.db2.gz CTVIXLXWQHPRIC-NTEUORMPSA-N 0 0 228.251 2.544 40 30 BFEBRN Oc1ccc(/C=N/c2ccccc2)c(O)c1O ZINC000017284131 183267572 /nfs/dbraw/zinc/26/75/72/183267572.db2.gz VHOVVVIQTPGKFP-RIYZIHGNSA-N 0 0 229.235 2.554 40 30 BFEBRN Oc1ccc2ccccc2c1/C=N/CCS ZINC000001608117 183284910 /nfs/dbraw/zinc/28/49/10/183284910.db2.gz QDJJVKUMVWKKAO-NTEUORMPSA-N 0 0 231.320 2.894 40 30 BFEBRN CC(C)(C)OC(=O)N[C@H](C#N)C1CCCCC1 ZINC000034781616 166667083 /nfs/dbraw/zinc/66/70/83/166667083.db2.gz IPQSTKYLMJDRAL-LLVKDONJSA-N 0 0 238.331 2.984 40 30 BFEBRN c1ccc2sc(SC[C@@H]3CO3)nc2c1 ZINC000000097414 383827851 /nfs/dbraw/zinc/82/78/51/383827851.db2.gz OXLSQBAQJGFJTJ-ZETCQYMHSA-N 0 0 223.322 2.787 40 30 BFEBRN CC/C=C(\C)[C@@](C#N)(CC)C(=O)OCC ZINC000001714003 383927672 /nfs/dbraw/zinc/92/76/72/383927672.db2.gz WGRSGSSXYRCXSF-OANVXVOSSA-N 0 0 209.289 2.826 40 30 BFEBRN CCCCOC(=O)[C@@H]1O[C@]1(C)c1ccc(C)cc1 ZINC000001733584 383931322 /nfs/dbraw/zinc/93/13/22/383931322.db2.gz NCXFPBKPSJBSBJ-DZGCQCFKSA-N 0 0 248.322 2.952 40 30 BFEBRN C=CCOc1c(Cl)cc(/C=N\O)cc1OC ZINC000012729786 384335994 /nfs/dbraw/zinc/33/59/94/384335994.db2.gz MYCDBJYLJNKAIS-QPEQYQDCSA-N 0 0 241.674 2.722 40 30 BFEBRN Nc1ccccc1S[C@@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100965178 384365215 /nfs/dbraw/zinc/36/52/15/384365215.db2.gz PISNIZCRWOGPJQ-PZOVHJICSA-N 0 0 248.351 2.990 40 30 BFEBRN O/N=C\c1ccc(C#Cc2ccccc2)cc1 ZINC000095932530 384410746 /nfs/dbraw/zinc/41/07/46/384410746.db2.gz KXYAPNJEVXAHOP-VBKFSLOCSA-N 0 0 221.259 2.895 40 30 BFEBRN CSC(=N/N=C\c1ccccc1O)SC ZINC000016956332 384476242 /nfs/dbraw/zinc/47/62/42/384476242.db2.gz UJNVMSNYMSTLMD-XFFZJAGNSA-N 0 0 240.353 2.808 40 30 BFEBRN O=C(/C=C/c1ccccc1O)c1cccc(O)c1 ZINC000016957415 384476914 /nfs/dbraw/zinc/47/69/14/384476914.db2.gz KAMRNYCNWDARJA-CMDGGOBGSA-N 0 0 240.258 2.994 40 30 BFEBRN O=C1CCCC2=Nc3ccccc3N=CC12 ZINC000096837527 384479548 /nfs/dbraw/zinc/47/95/48/384479548.db2.gz CELZISAFVOFPOR-UHFFFAOYSA-N 0 0 212.252 2.822 40 30 BFEBRN CC(=O)C/C(C)=N\c1ccc([N+](=O)[O-])cc1 ZINC000100069103 384615151 /nfs/dbraw/zinc/61/51/51/384615151.db2.gz KNBUYZVBVBGNPG-WQLSENKSSA-N 0 0 220.228 2.666 40 30 BFEBRN O=CC1(c2ccc(Cl)cc2)CCOCC1 ZINC000084423358 384701216 /nfs/dbraw/zinc/70/12/16/384701216.db2.gz VTGOHFNATLXBRV-UHFFFAOYSA-N 0 0 224.687 2.587 40 30 BFEBRN COC[C@@H](/N=C\c1ccc(OC)cc1)C(C)C ZINC000104312082 384820210 /nfs/dbraw/zinc/82/02/10/384820210.db2.gz MONVNSWGRGLHCL-WJQTUHTMSA-N 0 0 235.327 2.785 40 30 BFEBRN CCOc1c(Br)cc(F)cc1C#N ZINC000225285394 384830289 /nfs/dbraw/zinc/83/02/89/384830289.db2.gz OVSZDOUFOMFLAS-UHFFFAOYSA-N 0 0 244.063 2.859 40 30 BFEBRN O=C1CCCC2=C1[C@H](c1ccccc1)/C(=N\O)O2 ZINC000104195310 384809695 /nfs/dbraw/zinc/80/96/95/384809695.db2.gz VHQDEJKTZUTIGP-TZFAWSOVSA-N 0 0 243.262 2.595 40 30 BFEBRN Cl/N=C1/C=C/C(=N/Cl)C(Cl)=C1 ZINC000104224608 384813977 /nfs/dbraw/zinc/81/39/77/384813977.db2.gz IIGYYCVYWIGCPW-XHQJKKSHSA-N 0 0 209.463 2.869 40 30 BFEBRN Cc1cc(C(=O)CC#N)ccc1Br ZINC000106679604 384925409 /nfs/dbraw/zinc/92/54/09/384925409.db2.gz CIVXUAGRRYENCE-UHFFFAOYSA-N 0 0 238.084 2.854 40 30 BFEBRN C=CCn1c(CC(C)C)ccc1C(=O)OC ZINC000226023229 384928055 /nfs/dbraw/zinc/92/80/55/384928055.db2.gz LAVWLCJQRPJPHC-UHFFFAOYSA-N 0 0 221.300 2.659 40 30 BFEBRN CN(Cc1ccccc1)c1ccc(/C=N/O)cn1 ZINC000072225362 385112514 /nfs/dbraw/zinc/11/25/14/385112514.db2.gz KLKKSLUKXZYTOA-MHWRWJLKSA-N 0 0 241.294 2.526 40 30 BFEBRN CCc1ccccc1C1(C#N)CC(OC)(OC)C1 ZINC000096509071 385236974 /nfs/dbraw/zinc/23/69/74/385236974.db2.gz WGUMEQBNXHJTSZ-UHFFFAOYSA-N 0 0 245.322 2.793 40 30 BFEBRN Cn1cccc1/C=N/c1ccc(C#N)cc1 ZINC000409097405 385477840 /nfs/dbraw/zinc/47/78/40/385477840.db2.gz NEXBUYBTJGGVBI-XNTDXEJSSA-N 0 0 209.252 2.647 40 30 BFEBRN C=CCSc1nc2ccccc2c(=O)n1CC ZINC000026947450 385832799 /nfs/dbraw/zinc/83/27/99/385832799.db2.gz LVHYBCKGVKQBSO-UHFFFAOYSA-N 0 0 246.335 2.695 40 30 BFEBRN C[Si](C)(C)C#Cc1ccc(C2OCCO2)o1 ZINC000216523473 385862413 /nfs/dbraw/zinc/86/24/13/385862413.db2.gz IDEUEIJDYPGUFQ-UHFFFAOYSA-N 0 0 236.343 2.554 40 30 BFEBRN CCCCCn1c(C#N)cc(N)c1OCC ZINC000225873528 386224227 /nfs/dbraw/zinc/22/42/27/386224227.db2.gz ZYQMNLJJBFIVQT-UHFFFAOYSA-N 0 0 221.304 2.531 40 30 BFEBRN CC(C)c1ccc2c(c1)[C@H](CC#N)C(=O)N2C ZINC000218747812 386547700 /nfs/dbraw/zinc/54/77/00/386547700.db2.gz WDWVXFSQRMTQOJ-NSHDSACASA-N 0 0 228.295 2.784 40 30 BFEBRN C=CCn1c(N)c(C#N)c(C#N)c1-c1ccccc1 ZINC000001647963 386645097 /nfs/dbraw/zinc/64/50/97/386645097.db2.gz LYIQUPXTNPHHFY-UHFFFAOYSA-N 0 0 248.289 2.667 40 30 BFEBRN C=CCOC(=O)[C@H]1CC(C)=C[C@H](C)[C@H]1C ZINC000004803885 386784492 /nfs/dbraw/zinc/78/44/92/386784492.db2.gz FRKAESKGYSBYQG-TUAOUCFPSA-N 0 0 208.301 2.954 40 30 BFEBRN O=C(C=C([O-])c1ccccc1)c1ccccn1 ZINC000101816534 386881660 /nfs/dbraw/zinc/88/16/60/386881660.db2.gz LLQYWXFHYXVLLS-UVTDQMKNSA-N 0 0 225.247 2.863 40 30 BFEBRN C=C(C)CNC(=S)N1CCCC[C@H]1CC ZINC000035585834 387135023 /nfs/dbraw/zinc/13/50/23/387135023.db2.gz ZKCFEWBIZIUASR-LLVKDONJSA-N 0 0 226.389 2.702 40 30 BFEBRN Cc1sc(-n2cccc2C#N)c(C#N)c1C ZINC000223743711 387198705 /nfs/dbraw/zinc/19/87/05/387198705.db2.gz DUJPDNUNEJDBAJ-UHFFFAOYSA-N 0 0 227.292 2.899 40 30 BFEBRN CCOc1ccc(Br)c(C#N)c1 ZINC000168814856 387759821 /nfs/dbraw/zinc/75/98/21/387759821.db2.gz TYWGEKZEQZOIIG-UHFFFAOYSA-N 0 0 226.073 2.719 40 30 BFEBRN CC(C)CSc1nc(N)c(C#N)c(C2CC2)n1 ZINC000225893810 388344786 /nfs/dbraw/zinc/34/47/86/388344786.db2.gz OEPIKRMLTBKJIK-UHFFFAOYSA-N 0 0 248.355 2.556 40 30 BFEBRN C[C@H]1CCCC[C@@H]1Oc1cncc(C#N)c1 ZINC000242648348 388400004 /nfs/dbraw/zinc/40/00/04/388400004.db2.gz QTMMYRLZPKKTIZ-GWCFXTLKSA-N 0 0 216.284 2.911 40 30 BFEBRN C=CCSc1cc(OC)ccc1OC ZINC000037627683 388610799 /nfs/dbraw/zinc/61/07/99/388610799.db2.gz DJBMQWRRJCZOSP-UHFFFAOYSA-N 0 0 210.298 2.982 40 30 BFEBRN Cc1cc(F)cc2c(OCC#N)ccnc12 ZINC000064874782 388672433 /nfs/dbraw/zinc/67/24/33/388672433.db2.gz BMYCHCYIBRRLGP-UHFFFAOYSA-N 0 0 216.215 2.585 40 30 BFEBRN CC(=O)c1cc(C#N)c(C)n1Cc1ccccc1 ZINC000078404463 388680914 /nfs/dbraw/zinc/68/09/14/388680914.db2.gz JSVIZTLZOVPFDQ-UHFFFAOYSA-N 0 0 238.290 2.919 40 30 BFEBRN CCCn1c(C(C)=O)cc(C#N)c1CC ZINC000078404475 388680942 /nfs/dbraw/zinc/68/09/42/388680942.db2.gz JYGZGEXPDMVBSY-UHFFFAOYSA-N 0 0 204.273 2.535 40 30 BFEBRN Cc1c(N)cc(C#N)n1Cc1ccc(Cl)cc1 ZINC000225854290 388847733 /nfs/dbraw/zinc/84/77/33/388847733.db2.gz SQAGYGKUERTXPY-UHFFFAOYSA-N 0 0 245.713 2.952 40 30 BFEBRN C/C(=N/NC(N)=S)c1ccc(C(C)(C)C)cc1 ZINC000006562185 322816136 /nfs/dbraw/zinc/81/61/36/322816136.db2.gz JHESMDRAHQLJII-DHDCSXOGSA-N 0 0 249.383 2.541 40 30 BFEBRN C=CCNC(=O)c1ccc(N2CCCCC2)cc1 ZINC000007504808 132243461 /nfs/dbraw/zinc/24/34/61/132243461.db2.gz ABJNHEUYNVHFCV-UHFFFAOYSA-N 0 0 244.338 2.593 40 30 BFEBRN CNc1ccc(N2CCCC[C@@H]2C)c(C#N)c1 ZINC000226280069 132291447 /nfs/dbraw/zinc/29/14/47/132291447.db2.gz VKLUZZIDNNXGHJ-NSHDSACASA-N 0 0 229.327 2.979 40 30 BFEBRN Nc1ccccc1S[C@H]1/C(=N\O)[C@H]2CC[C@@H]1C2 ZINC000100965177 134829832 /nfs/dbraw/zinc/82/98/32/134829832.db2.gz PISNIZCRWOGPJQ-ZBCAFEPASA-N 0 0 248.351 2.990 40 30 BFEBRN CCc1nc(C)cn1[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005615721 134861622 /nfs/dbraw/zinc/86/16/22/134861622.db2.gz BTHRSGCFDKFCQP-XZVVVBHBSA-N 0 0 233.315 2.555 40 30 BFEBRN CC1(C)CC(=O)[C@]2(C)CCC(=O)C=C2C1 ZINC000001570006 397769597 /nfs/dbraw/zinc/76/95/97/397769597.db2.gz UQZLLFANGCIPNO-CYBMUJFWSA-N 0 0 206.285 2.671 40 30 BFEBRN C(=N\N1CCCCC1)\c1ccc2c(c1)CCC2 ZINC000004582363 166229778 /nfs/dbraw/zinc/22/97/78/166229778.db2.gz FNOORQYQLPKKLV-VBKFSLOCSA-N 0 0 228.339 2.995 40 30 BFEBRN C=CCNC(=O)[C@@H](CC)Oc1cc(C)ccc1C ZINC000020459769 166385524 /nfs/dbraw/zinc/38/55/24/166385524.db2.gz HKXZNVJMOKMEHW-CYBMUJFWSA-N 0 0 247.338 2.763 40 30 BFEBRN C=CCNC(=S)Nc1ccc(Cl)c(C)n1 ZINC000223918368 166397467 /nfs/dbraw/zinc/39/74/67/166397467.db2.gz QXAHUHVMIJHGGB-UHFFFAOYSA-N 0 0 241.747 2.516 40 30 BFEBRN C=CCNC(=S)Nc1ncc(C)cc1Cl ZINC000223918512 166397492 /nfs/dbraw/zinc/39/74/92/166397492.db2.gz GBDHVZLIGDGBPZ-UHFFFAOYSA-N 0 0 241.747 2.516 40 30 BFEBRN C=CCOC(=O)/C(C)=C/c1ccccc1 ZINC000008622524 166411392 /nfs/dbraw/zinc/41/13/92/166411392.db2.gz ZMSRPUQGLIJHCY-ZHACJKMWSA-N 0 0 202.253 2.819 40 30 BFEBRN CC(C)[C@@H](C#N)N1CCC[C@H](C(F)(F)F)C1 ZINC000096509838 167341034 /nfs/dbraw/zinc/34/10/34/167341034.db2.gz FNGPWPLVMLHACB-VHSXEESVSA-N 0 0 234.265 2.809 40 30 BFEBRN CC1=CC[C@@H](C#N)N(C)[C@@H]1c1ccccc1 ZINC000005707104 168117013 /nfs/dbraw/zinc/11/70/13/168117013.db2.gz LOSAOWRVOAFYHN-KBPBESRZSA-N 0 0 212.296 2.902 40 30 BFEBRN CC1=CC[C@H](C#N)N(C)[C@@H]1c1ccccc1 ZINC000001577769 168120648 /nfs/dbraw/zinc/12/06/48/168120648.db2.gz LOSAOWRVOAFYHN-KGLIPLIRSA-N 0 0 212.296 2.902 40 30 BFEBRN CCNC1=C(C(=O)c2ccccc2)CCC1 ZINC000004772438 170108520 /nfs/dbraw/zinc/10/85/20/170108520.db2.gz NGCZEARNNQYGTO-UHFFFAOYSA-N 0 0 215.296 2.917 40 30 BFEBRN CCOC(=O)C/C(=C/c1ccccc1)C(C)=O ZINC000001577665 170188647 /nfs/dbraw/zinc/18/86/47/170188647.db2.gz YYKQKIPQXPEYPP-LCYFTJDESA-N 0 0 232.279 2.612 40 30 BFEBRN CCOC(=O)Nc1ssc(=S)c1C#N ZINC000255189674 170244330 /nfs/dbraw/zinc/24/43/30/170244330.db2.gz RJEMJSVZPVUILL-UHFFFAOYSA-N 0 0 246.338 2.979 40 30 BFEBRN CCOC(=O)C1=C(O)C(=Cc2ccccc2)CC1 ZINC000004660706 170257035 /nfs/dbraw/zinc/25/70/35/170257035.db2.gz KHALZHFCWRDVCU-RSKUSDAESA-N 0 0 244.290 2.612 40 30 BFEBRN CCOC(=O)c1[nH]c2cccc3c2c1C=CC3=O ZINC000104218566 170286358 /nfs/dbraw/zinc/28/63/58/170286358.db2.gz XMJNOUYXODFBDJ-UHFFFAOYSA-N 0 0 241.246 2.554 40 30 BFEBRN CC[C@H](C)Sc1nc(N)c(C#N)c(C2CC2)n1 ZINC000225893786 171356963 /nfs/dbraw/zinc/35/69/63/171356963.db2.gz UVBIYLQDFFGDIP-ZETCQYMHSA-N 0 0 248.355 2.698 40 30 BFEBRN CC[C@H](C)n1c(C#N)cc(N)c1N1CCCC1 ZINC000225864553 171416045 /nfs/dbraw/zinc/41/60/45/171416045.db2.gz SIFDSIIAEUTPMO-JTQLQIEISA-N 0 0 232.331 2.513 40 30 BFEBRN CC[C@H](C)n1c(Br)c(N)cc1C#N ZINC000225889331 171416198 /nfs/dbraw/zinc/41/61/98/171416198.db2.gz CVLCLWJPLAKDEL-LURJTMIESA-N 0 0 242.120 2.675 40 30 BFEBRN CCc1c(C=O)cc(C#N)n1C1CCCC1 ZINC000225303695 171742740 /nfs/dbraw/zinc/74/27/40/171742740.db2.gz FIEGFLXOMGTUJH-UHFFFAOYSA-N 0 0 216.284 2.850 40 30 BFEBRN CCc1c(N)cc(C#N)n1Cc1cccc(C)c1 ZINC000225855862 171744388 /nfs/dbraw/zinc/74/43/88/171744388.db2.gz VTZWZMJOEQWXRV-UHFFFAOYSA-N 0 0 239.322 2.861 40 30 BFEBRN CCn1nc(C)c(C#C[Si](C)(C)C)c1C ZINC000203600104 172242270 /nfs/dbraw/zinc/24/22/70/172242270.db2.gz PFVLEIUFTLTIOF-UHFFFAOYSA-N 0 0 220.392 2.749 40 30 BFEBRN COc1c(C)cc(Br)cc1C#N ZINC000040545501 174920336 /nfs/dbraw/zinc/92/03/36/174920336.db2.gz FXXXSKQQZDGJJW-UHFFFAOYSA-N 0 0 226.073 2.638 40 30 BFEBRN COc1ccc(C2=CC(=O)[C@](C)(C#N)CC2)cc1 ZINC000002042147 175085261 /nfs/dbraw/zinc/08/52/61/175085261.db2.gz DADUAZNFXZZKRI-HNNXBMFYSA-N 0 0 241.290 2.971 40 30 BFEBRN COc1ccc(COc2ccc(C#N)nc2)cc1 ZINC000072233163 175114293 /nfs/dbraw/zinc/11/42/93/175114293.db2.gz FCACZKVBHNYEOJ-UHFFFAOYSA-N 0 0 240.262 2.541 40 30 BFEBRN COc1ccc([C@H]2C[C@@H]2/C(C)=N\O)cc1 ZINC000005382205 175197556 /nfs/dbraw/zinc/19/75/56/175197556.db2.gz ZGVGXXXPBAOTHH-IMQMQEMRSA-N 0 0 205.257 2.649 40 30 BFEBRN COc1ccc2c(c1)/C(=N\O)CCCC2 ZINC000012417601 175206174 /nfs/dbraw/zinc/20/61/74/175206174.db2.gz MMIAGPZIXNLYII-SEYXRHQNSA-N 0 0 205.257 2.600 40 30 BFEBRN COc1cccc(CCC#N)c1OC(F)F ZINC000078406374 175251191 /nfs/dbraw/zinc/25/11/91/175251191.db2.gz STEPGWKIHDLWPH-UHFFFAOYSA-N 0 0 227.210 2.753 40 30 BFEBRN COc1cccc(CNc2ncccc2C#N)c1 ZINC000019797688 175268489 /nfs/dbraw/zinc/26/84/89/175268489.db2.gz ULLDXGYDRFKQES-UHFFFAOYSA-N 0 0 239.278 2.574 40 30 BFEBRN CN(N=O)C1=CC(=O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000004266996 490042646 /nfs/dbraw/zinc/04/26/46/490042646.db2.gz XIXAPCKYCBFXNO-QPUJVOFHSA-N 0 0 222.288 2.509 40 30 BFEBRN CCCCCCCC(=O)N1C[C@H](C)O[C@@H](C)C1 ZINC000104156462 519961328 /nfs/dbraw/zinc/96/13/28/519961328.db2.gz UVNNODIUZNRTHY-STQMWFEESA-N 0 0 241.375 2.983 40 30 BFEBRN Cc1cccc2[nH]cc(/C(Cl)=N/O)c21 ZINC000228914942 524917947 /nfs/dbraw/zinc/91/79/47/524917947.db2.gz RNIYPLIPTKNEQU-RAXLEYEMSA-N 0 0 208.648 2.851 40 30 BFEBRN Cc1ccc2[nH]cc(/C(Cl)=N/O)c2c1 ZINC000228914841 526110776 /nfs/dbraw/zinc/11/07/76/526110776.db2.gz LAWMLJHLCMKLAG-RAXLEYEMSA-N 0 0 208.648 2.851 40 30 BFEBRN N#Cc1c(Cl)ncnc1Nc1ccccc1F ZINC000225740350 526519543 /nfs/dbraw/zinc/51/95/43/526519543.db2.gz RNHPJQKFXPPHRQ-UHFFFAOYSA-N 0 0 248.648 2.884 40 30 BFEBRN O=C1c2ccccc2/C(=N\O)[C@H]1c1ccccc1 ZINC000098174785 527127539 /nfs/dbraw/zinc/12/75/39/527127539.db2.gz FZRRFJVANVZWRS-ZPTIMJQQSA-N 0 0 237.258 2.845 40 30 BFEBRN O=CCCc1cc(F)c(F)c(Cl)c1 ZINC000228904413 527140088 /nfs/dbraw/zinc/14/00/88/527140088.db2.gz ZHNDSWDFYVLPDI-UHFFFAOYSA-N 0 0 204.603 2.750 40 30 BFEBRN Cc1c(C)c(/C=N/O)c(C)c(C)c1/C=N/O ZINC000000042573 398145633 /nfs/dbraw/zinc/14/56/33/398145633.db2.gz SFEKTPODPIECNA-ACFHMISVSA-N 0 0 220.272 2.536 40 30 BFEBRN CCn1nc(C)c(/N=C/c2ccccc2O)c1C ZINC000001100272 398274952 /nfs/dbraw/zinc/27/49/52/398274952.db2.gz IPWKXRIVFMMUAD-OQLLNIDSSA-N 0 0 243.310 2.976 40 30 BFEBRN CC[C@](C#N)(C(=O)OC)/C(C)=C/C(C)C ZINC000001600429 342705548 /nfs/dbraw/zinc/70/55/48/342705548.db2.gz XLCORFACLFITSK-OFFHKIPUSA-N 0 0 209.289 2.682 40 30 BFEBRN C=CCC(C)(C)C(=O)NCc1ccccc1 ZINC000001654112 342707270 /nfs/dbraw/zinc/70/72/70/342707270.db2.gz VGKPPWHLUFQXFN-UHFFFAOYSA-N 0 0 217.312 2.905 40 30 BFEBRN CCC[C@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC ZINC000001687937 342709361 /nfs/dbraw/zinc/70/93/61/342709361.db2.gz KDIZYDOQEYHUCP-CMPLNLGQSA-N 0 0 224.300 2.501 40 30 BFEBRN C=C(C)/C=C(\C)[C@](C)(C#N)C(=O)OC(C)C ZINC000001716519 342710876 /nfs/dbraw/zinc/71/08/76/342710876.db2.gz YTWQJICNKCWVEC-HJTPGIPUSA-N 0 0 221.300 2.990 40 30 BFEBRN Cc1csc(N=NCc2cccc(O)c2)n1 ZINC000004038832 342741233 /nfs/dbraw/zinc/74/12/33/342741233.db2.gz SCAUFZGCZRVLHK-WUXMJOGZSA-N 0 0 233.296 2.603 40 30 BFEBRN CC1(C)C[C@H](Nc2ccccc2)C(C#N)C1=O ZINC000005607478 342766941 /nfs/dbraw/zinc/76/69/41/342766941.db2.gz JEQBRSULBAZRLJ-RYUDHWBXSA-N 0 0 228.295 2.606 40 30 BFEBRN O=[N+]([O-])c1cccc(/C=N/N=C\c2ccco2)c1 ZINC000008637372 342801442 /nfs/dbraw/zinc/80/14/42/342801442.db2.gz TUFHPZLBLIAGJU-MGDWIPCISA-N 0 0 243.222 2.641 40 30 BFEBRN CN(C)[C@@H](C#N)c1ccc(Cl)c(F)c1 ZINC000043391422 342793628 /nfs/dbraw/zinc/79/36/28/342793628.db2.gz SWWAMZQEFPRSJP-JTQLQIEISA-N 0 0 212.655 2.605 40 30 BFEBRN Cc1cc(/C=N/O)cnc1Oc1ccccc1 ZINC000072222108 259320109 /nfs/dbraw/zinc/32/01/09/259320109.db2.gz IOMLPGBPONPZIA-OQLLNIDSSA-N 0 0 228.251 2.990 40 30 BFEBRN C=CCOc1ccc2ccccc2c1CO ZINC000035630852 342799505 /nfs/dbraw/zinc/79/95/05/342799505.db2.gz KVASRNXAGISYMP-UHFFFAOYSA-N 0 0 214.264 2.897 40 30 BFEBRN Cc1nc(OCc2ccccc2)ccc1/C=N/O ZINC000072224454 259321921 /nfs/dbraw/zinc/32/19/21/259321921.db2.gz CVIVOHCIAFYUJL-OQLLNIDSSA-N 0 0 242.278 2.777 40 30 BFEBRN C[C@@H]1CCCC[C@H]1Oc1cncc(C#N)c1 ZINC000242648351 259326298 /nfs/dbraw/zinc/32/62/98/259326298.db2.gz QTMMYRLZPKKTIZ-ZWNOBZJWSA-N 0 0 216.284 2.911 40 30 BFEBRN O=[N+]([O-])c1cccc(/C=N\N=C/c2ccco2)c1 ZINC000016919149 342917257 /nfs/dbraw/zinc/91/72/57/342917257.db2.gz TUFHPZLBLIAGJU-QKPPEBSVSA-N 0 0 243.222 2.641 40 30 BFEBRN CCCCC(O)(CCCC)/C(C)=N/O ZINC000017107526 342920629 /nfs/dbraw/zinc/92/06/29/342920629.db2.gz HXFOAVBFYXPPEY-ZRDIBKRKSA-N 0 0 201.310 2.948 40 30 BFEBRN N#CC1(c2cccc(C(F)(F)F)n2)CC1 ZINC000095094268 346899470 /nfs/dbraw/zinc/89/94/70/346899470.db2.gz ZMKIXQIEAJXVQB-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN O=[N+]([O-])c1ccc(N=NC2C[C@@H]3C=CC[C@@H]23)cc1 ZINC000020823179 342995141 /nfs/dbraw/zinc/99/51/41/342995141.db2.gz DWBVNUYMYUVDPD-MKDQNAHJSA-N 0 0 243.266 2.959 40 30 BFEBRN C[C@@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 ZINC000034567619 187229578 /nfs/dbraw/zinc/22/95/78/187229578.db2.gz CZZXYDLQRNIZGZ-LLVKDONJSA-N 0 0 245.278 2.500 40 30 BFEBRN C=C(C)C(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 ZINC000263584122 187233695 /nfs/dbraw/zinc/23/36/95/187233695.db2.gz KFVLPEIMNOGRJP-PNWMVKDVSA-N 0 0 220.312 2.930 40 30 BFEBRN CC1(C)OC(=O)[C@@H](C#N)[C@H]1c1ccc(Cl)cc1 ZINC000001703231 187245635 /nfs/dbraw/zinc/24/56/35/187245635.db2.gz LZFLUYJCMQZCNZ-WDEREUQCSA-N 0 0 249.697 2.899 40 30 BFEBRN C=CCOC(=O)[C@H](O)[C@H](CC)CCCCC ZINC000001687137 187245145 /nfs/dbraw/zinc/24/51/45/187245145.db2.gz NVXIZKYCSXQIKE-VXGBXAGGSA-N 0 0 228.332 2.683 40 30 BFEBRN C[C@@]1(Cc2ccccc2)CCCC(C=O)=C1O ZINC000031938439 343226232 /nfs/dbraw/zinc/22/62/32/343226232.db2.gz FBALOPTZGWJSJE-ZFWWWQNUSA-N 0 0 230.307 2.804 40 30 BFEBRN Fc1cccc(NN=Cc2ccccn2)c1 ZINC000006283674 187249089 /nfs/dbraw/zinc/24/90/89/187249089.db2.gz BDEPEDGALUUUHF-OQLLNIDSSA-N 0 0 215.231 2.667 40 30 BFEBRN N#CCCSC(=S)C1=C(N)CCC1 ZINC000031760755 343223789 /nfs/dbraw/zinc/22/37/89/343223789.db2.gz BXYQFEVQIURBAI-SSDOTTSWSA-N 0 0 212.343 2.781 40 30 in-vitro BFEBRN O=[N+]([O-])c1ccc(NN=Cc2ccco2)cc1 ZINC000038206572 343372768 /nfs/dbraw/zinc/37/27/68/343372768.db2.gz ROUNDRXXZYHEHX-WQLSENKSSA-N 0 0 231.211 2.634 40 30 BFEBRN C=CCNC(=O)CSCc1cc(C)cc(C)c1 ZINC000057689009 343691869 /nfs/dbraw/zinc/69/18/69/343691869.db2.gz YVFYANIPFUNJTG-UHFFFAOYSA-N 0 0 249.379 2.839 40 30 BFEBRN C/C(=N\O)c1ccc(C(F)(F)F)cc1 ZINC000100067388 187290482 /nfs/dbraw/zinc/29/04/82/187290482.db2.gz KKWYDFPUEGTJRD-AWNIVKPZSA-N 0 0 203.163 2.904 40 30 BFEBRN C=C(C)C(=O)OCCOc1ccc(Cl)cc1 ZINC000002571923 344670851 /nfs/dbraw/zinc/67/08/51/344670851.db2.gz QTAUFBJJZSLYDM-UHFFFAOYSA-N 0 0 240.686 2.838 40 30 BFEBRN C=CCOc1ccc(/C=C2\C(=O)ON=C2C)cc1 ZINC000208861376 347083080 /nfs/dbraw/zinc/08/30/80/347083080.db2.gz YKJLKVZKIVYZEP-LCYFTJDESA-N 0 0 243.262 2.568 40 30 BFEBRN Cc1ccc(Cl)cc1NC(=O)C1(C#N)CC1 ZINC000156835234 187296558 /nfs/dbraw/zinc/29/65/58/187296558.db2.gz VDAFPHRLOOSVDP-UHFFFAOYSA-N 0 0 234.686 2.891 40 30 BFEBRN N#CCC(=O)c1ccc(OCC(F)(F)F)cc1 ZINC000141253329 187299558 /nfs/dbraw/zinc/29/95/58/187299558.db2.gz FVKDTUICIGLDHJ-UHFFFAOYSA-N 0 0 243.184 2.724 40 30 BFEBRN C=CC[C@@]12CCC(=O)C=C1CCCC2=O ZINC000000287647 345425556 /nfs/dbraw/zinc/42/55/56/345425556.db2.gz HBBRHQLTEFRJFN-CYBMUJFWSA-N 0 0 204.269 2.591 40 30 BFEBRN COc1ccc(O)c(C=NNc2ccccc2)c1 ZINC000005173669 345790964 /nfs/dbraw/zinc/79/09/64/345790964.db2.gz YMPXJVNODYUEOL-XNTDXEJSSA-N 0 0 242.278 2.847 40 30 BFEBRN C=C(C)CCC[C@H](C)CCOC(=O)C(C)=O ZINC000005762733 187363821 /nfs/dbraw/zinc/36/38/21/187363821.db2.gz PTPFBQVLXZKNTP-NSHDSACASA-N 0 0 226.316 2.891 40 30 BFEBRN Cc1cccc(NN=Cc2ccccn2)c1 ZINC000003909652 179120344 /nfs/dbraw/zinc/12/03/44/179120344.db2.gz BKLTUXLLQPQOKY-XNTDXEJSSA-N 0 0 211.268 2.836 40 30 BFEBRN Cc1cccc(Oc2c(N)cc(C#N)n2C)c1 ZINC000225879707 179175856 /nfs/dbraw/zinc/17/58/56/179175856.db2.gz NODAYQCMNOYKHQ-UHFFFAOYSA-N 0 0 227.267 2.580 40 30 BFEBRN Cc1ccccc1C=NNc1ccncc1 ZINC000006789547 179244813 /nfs/dbraw/zinc/24/48/13/179244813.db2.gz MNLNLCDSBNMJLS-XNTDXEJSSA-N 0 0 211.268 2.836 40 30 BFEBRN CC(=O)C(Cl)=NNc1ccc(C)c(C)c1 ZINC000104498162 191066058 /nfs/dbraw/zinc/06/60/58/191066058.db2.gz ORSTXWJWUQASDG-SDNWHVSQSA-N 0 0 224.691 2.857 40 30 BFEBRN CCCCCCCCC[C@@](C)([NH3+])C(=O)[O-] ZINC000100300547 168651115 /nfs/dbraw/zinc/65/11/15/168651115.db2.gz AVOOJFIWCZFMNT-GFCCVEGCSA-N 0 0 215.337 2.929 40 30 BFEBRN C=C1CCC[C@]2(C)CC[C@@H]([C@](C)(O)CO)C[C@@H]12 ZINC000015208646 351062325 /nfs/dbraw/zinc/06/23/25/351062325.db2.gz FUUSVPZQXDAJBK-LXTVHRRPSA-N 0 0 238.371 2.892 40 30 biogenic,in-vitro BFEBRN CCCCCCCCS(=O)(=O)OCC ZINC000001602573 168653907 /nfs/dbraw/zinc/65/39/07/168653907.db2.gz ZCJYORWBZJFKRF-UHFFFAOYSA-N 0 0 222.350 2.713 40 30 BFEBRN CCCCCCCCOC(=O)[C@H](C)OC(C)=O ZINC000100313283 168653918 /nfs/dbraw/zinc/65/39/18/168653918.db2.gz UMNCSZZKGJUPKA-NSHDSACASA-N 0 0 244.331 2.842 40 30 BFEBRN CCCCCCCCO[C@@H]1C=CS(=O)(=O)C1 ZINC000100848246 168654663 /nfs/dbraw/zinc/65/46/63/168654663.db2.gz BWHTUHWTDRPLAO-GFCCVEGCSA-N 0 0 246.372 2.674 40 30 BFEBRN Cl/N=C1/C=CC(Cl)=C/C1=N/Cl ZINC000104224428 180568887 /nfs/dbraw/zinc/56/88/87/180568887.db2.gz BVGZZKCRZBKROR-IEESQIRDSA-N 0 0 209.463 2.869 40 30 BFEBRN C=C1C(=O)O[C@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@H]12 ZINC000004098225 187585572 /nfs/dbraw/zinc/58/55/72/187585572.db2.gz RBRPTFMVULVGIC-ZTIIIDENSA-N 0 0 246.306 2.586 40 30 biogenic,in-vitro BFEBRN C=C(C)CC#CC(C)(C)OC[C@@H]1CS1 ZINC000005382893 187711289 /nfs/dbraw/zinc/71/12/89/187711289.db2.gz KIEWNPSXHYYAIS-LLVKDONJSA-N 0 0 210.342 2.867 40 30 BFEBRN C=C(C)CNC(=S)Nc1ccccc1C(C)=O ZINC000006022348 187711600 /nfs/dbraw/zinc/71/16/00/187711600.db2.gz ODTGYVIMCNZGLI-UHFFFAOYSA-N 0 0 248.351 2.752 40 30 BFEBRN CC(=O)/C=C/C1=C(C)CCC(=O)C1(C)C ZINC000004705575 187929020 /nfs/dbraw/zinc/92/90/20/187929020.db2.gz LXKZETAGHZUBOQ-VOTSOKGWSA-N 0 0 206.285 2.837 40 30 BFEBRN C(=N\c1ccccn1)\c1ccc2c(c1)OCO2 ZINC000018037009 187934388 /nfs/dbraw/zinc/93/43/88/187934388.db2.gz NWIWCBIZIZOGSA-NVNXTCNLSA-N 0 0 226.235 2.561 40 30 BFEBRN N#Cc1cnc(Cl)c(C(F)(F)F)c1 ZINC000071244799 187959580 /nfs/dbraw/zinc/95/95/80/187959580.db2.gz QEQPZFWFBSRJNA-UHFFFAOYSA-N 0 0 206.554 2.625 40 30 BFEBRN C=C1C[C@]2(CCCc3ccccc32)OC1=O ZINC000005157445 188007594 /nfs/dbraw/zinc/00/75/94/188007594.db2.gz ISIQOXGBFBNCCJ-AWEZNQCLSA-N 0 0 214.264 2.721 40 30 BFEBRN C#CCO[C@H](C)n1cccc1-c1ccco1 ZINC000006183618 188052142 /nfs/dbraw/zinc/05/21/42/188052142.db2.gz BEVHJNGIRANNTF-LLVKDONJSA-N 0 0 215.252 2.916 40 30 BFEBRN C=CC[C@H](O)c1cc(C)c(OC)c(C)c1 ZINC000015441063 188052548 /nfs/dbraw/zinc/05/25/48/188052548.db2.gz PQLNUTKTMGEDQH-LBPRGKRZSA-N 0 0 206.285 2.922 40 30 BFEBRN FC(F)(F)c1ccccc1COC[C@@H]1CO1 ZINC000095096175 180895619 /nfs/dbraw/zinc/89/56/19/180895619.db2.gz JHURTRLGEJVYER-SECBINFHSA-N 0 0 232.201 2.621 40 30 BFEBRN C#CCn1cc(-c2ccc(Cl)cc2)cn1 ZINC000085391485 188270342 /nfs/dbraw/zinc/27/03/42/188270342.db2.gz WPZUUXYVEXWWEP-UHFFFAOYSA-N 0 0 216.671 2.837 40 30 BFEBRN CC(=O)C[n+]1cccc([S-])c1-c1ccccc1 ZINC000001579144 188274022 /nfs/dbraw/zinc/27/40/22/188274022.db2.gz ZLHKJOHXYFKHDP-UHFFFAOYSA-O 0 0 244.339 2.519 40 30 BFEBRN CC(C)(C)COS(=O)OCC(C)(C)C ZINC000001680008 188274217 /nfs/dbraw/zinc/27/42/17/188274217.db2.gz MGOYUTRDTAWHOZ-UHFFFAOYSA-N 0 0 222.350 2.691 40 30 in-vitro BFEBRN N#CCc1ccc(OC(=O)c2ccccc2)cc1 ZINC000002573857 188274992 /nfs/dbraw/zinc/27/49/92/188274992.db2.gz NTOGDJDVXCSQJF-UHFFFAOYSA-N 0 0 237.258 2.972 40 30 BFEBRN CC(C)(C)C(=O)C=CNc1ccc(O)cc1 ZINC000016322668 188346356 /nfs/dbraw/zinc/34/63/56/188346356.db2.gz SHOVQDQOUUWUJO-HJWRWDBZSA-N 0 0 219.284 2.933 40 30 BFEBRN N#CCOc1ccc(Cl)c2cccnc12 ZINC000019507245 188350060 /nfs/dbraw/zinc/35/00/60/188350060.db2.gz GVNKDIIUOKNRIO-UHFFFAOYSA-N 0 0 218.643 2.791 40 30 BFEBRN CCc1ccc(C#N)n1-c1cc(C)ccn1 ZINC000225303255 188358426 /nfs/dbraw/zinc/35/84/26/188358426.db2.gz QRBCTFXONJLBPA-UHFFFAOYSA-N 0 0 211.268 2.615 40 30 BFEBRN Cn1c(C#N)cc(N)c1Cc1ccc(Cl)cc1 ZINC000225850975 188358588 /nfs/dbraw/zinc/35/85/88/188358588.db2.gz LRPCBEZTDQJSRU-UHFFFAOYSA-N 0 0 245.713 2.723 40 30 BFEBRN C=CC[C@@H]1CC[C@](CC=C)(C(=O)OCC)C1=O ZINC000001670406 188408427 /nfs/dbraw/zinc/40/84/27/188408427.db2.gz ZGBUVLVLPHQJOR-RISCZKNCSA-N 0 0 236.311 2.667 40 30 BFEBRN N#CNC1=N[C@@H](c2ccccc2)c2ccccc2N1 ZINC000005589896 181026519 /nfs/dbraw/zinc/02/65/19/181026519.db2.gz QCGSIHMVYVMLCK-AWEZNQCLSA-N 0 0 248.289 2.628 40 30 BFEBRN N#CC[C@H]1Cc2c3ccccc3[nH]c2C(=O)C1 ZINC000008628442 181045152 /nfs/dbraw/zinc/04/51/52/181045152.db2.gz MQUZKNZMUMRHBL-VIFPVBQESA-N 0 0 224.263 2.827 40 30 BFEBRN N#CC[C@@H]1c2ccccc2N(CC2CCC2)C1=O ZINC000218783231 181045581 /nfs/dbraw/zinc/04/55/81/181045581.db2.gz FOTVFWNMCHAFKW-CYBMUJFWSA-N 0 0 240.306 2.831 40 30 BFEBRN N#C[C@@H](CO)Cc1ccc(Cl)cc1Cl ZINC000063064086 181055470 /nfs/dbraw/zinc/05/54/70/181055470.db2.gz FXWCQQUIMLZRFS-ZETCQYMHSA-N 0 0 230.094 2.668 40 30 BFEBRN N#C[C@@H](Nc1ccccc1)c1cccnc1 ZINC000006732159 181056879 /nfs/dbraw/zinc/05/68/79/181056879.db2.gz LCJYDAGMDMNRFO-CYBMUJFWSA-N 0 0 209.252 2.758 40 30 BFEBRN N#CCc1cccc(F)c1Br ZINC000016158465 181049011 /nfs/dbraw/zinc/04/90/11/181049011.db2.gz FNRKRGGFBOTOAT-UHFFFAOYSA-N 0 0 214.037 2.654 40 30 BFEBRN N#C[C@@]12CC[C@@H](CN1Cc1ccccc1)C2 ZINC000032629220 181063055 /nfs/dbraw/zinc/06/30/55/181063055.db2.gz WOBHGUPTSMHZQQ-KGLIPLIRSA-N 0 0 212.296 2.565 40 30 BFEBRN N#Cc1c(-c2ccccc2)cc[nH]c1=S ZINC000096529795 181071444 /nfs/dbraw/zinc/07/14/44/181071444.db2.gz BKOJKFCZZIMHAK-UHFFFAOYSA-N 0 0 212.277 2.909 40 30 BFEBRN N#Cc1c(Cl)cc([N+](=O)[O-])cc1Cl ZINC000034578638 181073728 /nfs/dbraw/zinc/07/37/28/181073728.db2.gz MADGWOCVYGHPIY-UHFFFAOYSA-N 0 0 217.011 2.773 40 30 BFEBRN N#Cc1c(F)ccc(C(F)(F)F)c1F ZINC000238625932 181075127 /nfs/dbraw/zinc/07/51/27/181075127.db2.gz MSZXOQCUAPUNSY-UHFFFAOYSA-N 0 0 207.101 2.855 40 30 BFEBRN N#Cc1cc(Br)cc2[nH]ccc21 ZINC000002506895 181081705 /nfs/dbraw/zinc/08/17/05/181081705.db2.gz ZGACZDHTHZGXJB-UHFFFAOYSA-N 0 0 221.057 2.802 40 30 BFEBRN N#Cc1cc2cccnc2c2ncccc12 ZINC000000406824 181093849 /nfs/dbraw/zinc/09/38/49/181093849.db2.gz WYVVBWVHLKJJTE-UHFFFAOYSA-N 0 0 205.220 2.655 40 30 BFEBRN N#Cc1ccc(OCc2cccc(F)c2)c(N)c1 ZINC000042410764 181128705 /nfs/dbraw/zinc/12/87/05/181128705.db2.gz AEDFVRQVHZDXRG-UHFFFAOYSA-N 0 0 242.253 2.859 40 30 BFEBRN N#Cc1ccc2nc(Cl)nc(Cl)c2c1 ZINC000045028249 181133275 /nfs/dbraw/zinc/13/32/75/181133275.db2.gz KHWYUDBVRMAWGX-UHFFFAOYSA-N 0 0 224.050 2.808 40 30 BFEBRN N#Cc1cccc(C#Cc2ccccc2)c1 ZINC000002245483 181134185 /nfs/dbraw/zinc/13/41/85/181134185.db2.gz GDWRKTTYUZRBEW-UHFFFAOYSA-N 0 0 203.244 2.958 40 30 BFEBRN N#Cc1ccccc1/N=C/c1cccc(O)c1O ZINC000100814917 181144171 /nfs/dbraw/zinc/14/41/71/181144171.db2.gz FJNOAQJHCUUDTF-CXUHLZMHSA-N 0 0 238.246 2.720 40 30 BFEBRN N#Cc1ccccc1CO/N=C/c1ccoc1 ZINC000408595731 181147285 /nfs/dbraw/zinc/14/72/85/181147285.db2.gz MQNUORQPYPGASM-OVCLIPMQSA-N 0 0 226.235 2.702 40 30 BFEBRN N#Cc1cn(C(=O)C(F)(F)F)c2ccccc12 ZINC000226361379 181161093 /nfs/dbraw/zinc/16/10/93/181161093.db2.gz SCFNXENIZHVANP-UHFFFAOYSA-N 0 0 238.168 2.715 40 30 BFEBRN N#Cc1nc(-c2ccccc2)n2ccccc12 ZINC000020222710 181167085 /nfs/dbraw/zinc/16/70/85/181167085.db2.gz YBNNERARPITANK-UHFFFAOYSA-N 0 0 219.247 2.873 40 30 BFEBRN C=CC[C@H](O)c1cc(F)c(F)c(F)c1 ZINC000022003216 356556404 /nfs/dbraw/zinc/55/64/04/356556404.db2.gz UHCJGPSJZSWUJM-VIFPVBQESA-N 0 0 202.175 2.713 40 30 BFEBRN COC1(OC)CC(C#N)(c2cc(C)cc(C)c2)C1 ZINC000086035047 538549730 /nfs/dbraw/zinc/54/97/30/538549730.db2.gz QAZVWKANZNBEHX-UHFFFAOYSA-N 0 0 245.322 2.848 40 30 BFEBRN CC(=O)c1cccc(Oc2cncc(C#N)c2)c1 ZINC000685937323 538760322 /nfs/dbraw/zinc/76/03/22/538760322.db2.gz GXHXMCOPHYSQIA-UHFFFAOYSA-N 0 0 238.246 2.948 40 30 BFEBRN N#CCC(CC#N)(CC#N)C(=O)c1ccccc1 ZINC000685936209 538757671 /nfs/dbraw/zinc/75/76/71/538757671.db2.gz KJMBGBSVOKVXOC-UHFFFAOYSA-N 0 0 237.262 2.597 40 30 BFEBRN Cc1ccc(NC(=S)C#N)cc1Cl ZINC000006488178 359405667 /nfs/dbraw/zinc/40/56/67/359405667.db2.gz MKYAHUOBFHQPIH-UHFFFAOYSA-N 0 0 210.689 2.911 40 30 BFEBRN NC(=S)NN=C1CCC2(CCCCC2)CC1 ZINC000005413379 181318684 /nfs/dbraw/zinc/31/86/84/181318684.db2.gz WHIANMPHWKUJCV-UHFFFAOYSA-N 0 0 239.388 2.700 40 30 BFEBRN C#Cc1ccc(CNC(=O)OC(C)(C)C)cc1 ZINC000095830062 219915201 /nfs/dbraw/zinc/91/52/01/219915201.db2.gz ZUTWALFGFAKUHZ-UHFFFAOYSA-N 0 0 231.295 2.693 40 30 BFEBRN CCCCOc1c(C)cc([N+](=O)[O-])cc1C#N ZINC000225287575 369621006 /nfs/dbraw/zinc/62/10/06/369621006.db2.gz URPYWGQTBWISSU-UHFFFAOYSA-N 0 0 234.255 2.954 40 30 BFEBRN N#Cc1ccc(C2CCCC2)[nH]c1=S ZINC000082671001 371024053 /nfs/dbraw/zinc/02/40/53/371024053.db2.gz IHIUZDZKAVKATL-UHFFFAOYSA-N 0 0 204.298 2.900 40 30 BFEBRN CN(C)Nc1oc(-c2ccccc2)cc1C#N ZINC000028405878 371600963 /nfs/dbraw/zinc/60/09/63/371600963.db2.gz JYTBPOANOKRBBL-UHFFFAOYSA-N 0 0 227.267 2.707 40 30 BFEBRN O=C(NO)c1cc(Cl)c(Cl)c(Cl)c1 ZINC000226289796 182280477 /nfs/dbraw/zinc/28/04/77/182280477.db2.gz WVOUACMQALNJAW-UHFFFAOYSA-N 0 0 240.473 2.766 40 30 BFEBRN O=C(NO)c1ccc(-c2ccccc2Cl)o1 ZINC000028564578 182280831 /nfs/dbraw/zinc/28/08/31/182280831.db2.gz BSNIYJCQWYWCCF-UHFFFAOYSA-N 0 0 237.642 2.719 40 30 BFEBRN O[C@@]1(C#Cc2ccccc2)Cc2cccc(F)c21 ZINC000003848056 183214776 /nfs/dbraw/zinc/21/47/76/183214776.db2.gz YZJKRVNAWTYIJU-INIZCTEOSA-N 0 0 238.261 2.621 40 30 BFEBRN Oc1ccc(/C=N/C2CCCCC2)c(O)c1 ZINC000013124254 183265644 /nfs/dbraw/zinc/26/56/44/183265644.db2.gz UGMBMYJAUTUEJB-NTEUORMPSA-N 0 0 219.284 2.849 40 30 BFEBRN Oc1ccc(/C=N/N=C\c2ccc(O)cc2)cc1 ZINC000017723532 183268124 /nfs/dbraw/zinc/26/81/24/183268124.db2.gz UKWBKIBZVTUBQP-CKOAPEAFSA-N 0 0 240.262 2.551 40 30 BFEBRN Oc1ccccc1/C=N\N=C/c1ccccc1O ZINC000016890928 183300752 /nfs/dbraw/zinc/30/07/52/183300752.db2.gz STOVYWBRBMYHPC-VULZFCBJSA-N 0 0 240.262 2.551 40 30 BFEBRN CCCOC(=O)[C@@H]1O[C@]1(C)c1ccc(C)cc1 ZINC000001733588 169300074 /nfs/dbraw/zinc/30/00/74/169300074.db2.gz LCWUANUUEDYERB-GXTWGEPZSA-N 0 0 234.295 2.562 40 30 BFEBRN c1ccc2sc(SC[C@H]3CO3)nc2c1 ZINC000000097411 183462779 /nfs/dbraw/zinc/46/27/79/183462779.db2.gz OXLSQBAQJGFJTJ-SSDOTTSWSA-N 0 0 223.322 2.787 40 30 BFEBRN CC(C)(C)Oc1ccc(C#N)cc1C#N ZINC000238119724 166686130 /nfs/dbraw/zinc/68/61/30/166686130.db2.gz ZZGBUVBSBRGIFA-UHFFFAOYSA-N 0 0 200.241 2.607 40 30 BFEBRN Cc1ccc(Br)c(C(=O)CC#N)c1 ZINC000088027892 383873349 /nfs/dbraw/zinc/87/33/49/383873349.db2.gz ZRZYHJYRSSVZIA-UHFFFAOYSA-N 0 0 238.084 2.854 40 30 BFEBRN O=C1O[C@@]2(O[C@H]2c2ccccc2)c2ccccc21 ZINC000001633148 383915866 /nfs/dbraw/zinc/91/58/66/383915866.db2.gz YQDYZPHMROBRNT-ZFWWWQNUSA-N 0 0 238.242 2.781 40 30 BFEBRN CNc1cc(Cl)c(C#N)c(Cl)c1 ZINC000001726294 383931115 /nfs/dbraw/zinc/93/11/15/383931115.db2.gz OVSRWDHEOHFYHW-UHFFFAOYSA-N 0 0 201.056 2.907 40 30 BFEBRN CC(C)CCOC(=O)[C@H]1O[C@@]1(C)c1ccccc1 ZINC000001734150 383933776 /nfs/dbraw/zinc/93/37/76/383933776.db2.gz OHUOMSSDXQOJAR-HIFRSBDPSA-N 0 0 248.322 2.890 40 30 BFEBRN CCCCOC(=O)[C@]1(C)O[C@H]1c1ccccc1 ZINC000001734143 383933801 /nfs/dbraw/zinc/93/38/01/383933801.db2.gz BUSAPNYJIMUSIH-GXTWGEPZSA-N 0 0 234.295 2.860 40 30 BFEBRN CCC/C(=N\OC(=O)NC)c1ccccc1 ZINC000004964132 384091297 /nfs/dbraw/zinc/09/12/97/384091297.db2.gz RWXYDCWXVLRNEF-SDNWHVSQSA-N 0 0 220.272 2.547 40 30 BFEBRN CCC[C@@H]1CC(=O)C=C(C)[C@H]1C(=O)OCC ZINC000004726747 384077799 /nfs/dbraw/zinc/07/77/99/384077799.db2.gz KDIZYDOQEYHUCP-ZYHUDNBSSA-N 0 0 224.300 2.501 40 30 BFEBRN CCC/C=C(/CC)[C@H]1O[C@H]1C(=O)OC(C)C ZINC000004803862 384082569 /nfs/dbraw/zinc/08/25/69/384082569.db2.gz COVXIMCIMZBJSV-NRCZCXPTSA-N 0 0 226.316 2.842 40 30 BFEBRN O/N=C1\CCC[C@@H]1C[C@H]1CCC/C1=N\O ZINC000005282935 384109006 /nfs/dbraw/zinc/10/90/06/384109006.db2.gz JUXFUPRYYBKRHQ-ILSUEOQESA-N 0 0 210.277 2.637 40 30 BFEBRN C[C@@H](N)C(C#N)=NNc1ccccc1Cl ZINC000005532594 384119440 /nfs/dbraw/zinc/11/94/40/384119440.db2.gz SDTSNYVMCFDKPY-YLJNCZAZSA-N 0 0 222.679 2.663 40 30 BFEBRN O=C(/C=C\c1ccccc1O)c1cccc(O)c1 ZINC000005722876 384126649 /nfs/dbraw/zinc/12/66/49/384126649.db2.gz KAMRNYCNWDARJA-HJWRWDBZSA-N 0 0 240.258 2.994 40 30 BFEBRN O=CCCc1c[nH]c2ccc(Cl)cc12 ZINC000071256330 384156640 /nfs/dbraw/zinc/15/66/40/384156640.db2.gz WVJAOFXEMFUYEY-UHFFFAOYSA-N 0 0 207.660 2.953 40 30 BFEBRN C[C@H]1S/C(=N\c2cccc(Cl)c2)NC1=O ZINC000008534329 384203414 /nfs/dbraw/zinc/20/34/14/384203414.db2.gz IPZKOYOOTZBBAZ-ZCFIWIBFSA-N 0 0 240.715 2.579 40 30 BFEBRN C[C@@H]1S/C(=N\c2cccc(Cl)c2)NC1=O ZINC000008535390 384204710 /nfs/dbraw/zinc/20/47/10/384204710.db2.gz IPZKOYOOTZBBAZ-LURJTMIESA-N 0 0 240.715 2.579 40 30 BFEBRN Cc1ccc(CCC=O)cc1Br ZINC000071533011 384450260 /nfs/dbraw/zinc/45/02/60/384450260.db2.gz DJKXWNMNSYQDSV-UHFFFAOYSA-N 0 0 227.101 2.889 40 30 BFEBRN O/N=C(\c1ccc(O)cc1)c1ccc(F)cc1 ZINC000016400125 384455338 /nfs/dbraw/zinc/45/53/38/384455338.db2.gz VJHHPJYOQKSWTR-SQFISAMPSA-N 0 0 231.226 2.758 40 30 BFEBRN O/N=C/c1c[nH]c2ccc(Br)cc12 ZINC000083302153 384460013 /nfs/dbraw/zinc/46/00/13/384460013.db2.gz ZZXVMIJXDSHTOF-LFYBBSHMSA-N 0 0 239.072 2.739 40 30 BFEBRN N#CC(C#N)=NNc1ccccc1Cl ZINC000017286689 384486059 /nfs/dbraw/zinc/48/60/59/384486059.db2.gz ZRNJZQRMCMICTL-BUHFOSPRSA-N 0 0 204.620 2.839 40 30 BFEBRN O/N=C1\CCCC[C@H]1[C@H](NO)c1ccccc1 ZINC000017196985 384481937 /nfs/dbraw/zinc/48/19/37/384481937.db2.gz RJSSJDYQRKHLLZ-CGWFSCRASA-N 0 0 234.299 2.727 40 30 BFEBRN O=C(/C=C\C(F)(F)F)c1ccccc1 ZINC000082030643 384645372 /nfs/dbraw/zinc/64/53/72/384645372.db2.gz VJLGQFKEZZRPDE-SREVYHEPSA-N 0 0 200.159 2.988 40 30 BFEBRN CCCCCCCCN(CCO)C(=O)OCC ZINC000100934491 384658942 /nfs/dbraw/zinc/65/89/42/384658942.db2.gz PEDVYKIOXIRIMR-UHFFFAOYSA-N 0 0 245.363 2.798 40 30 BFEBRN O=C1C(=Cc2ccco2)C(=O)[C@H]2CCCC[C@@H]12 ZINC000102921280 384736980 /nfs/dbraw/zinc/73/69/80/384736980.db2.gz IVEWSCQJZRUAHP-PHIMTYICSA-N 0 0 230.263 2.621 40 30 BFEBRN C=CCOc1cc(C)ccc1NC(C)=O ZINC000068602724 384786568 /nfs/dbraw/zinc/78/65/68/384786568.db2.gz UZCLCRSZHHWYQB-UHFFFAOYSA-N 0 0 205.257 2.518 40 30 BFEBRN CCCn1c(C#N)cc(N)c1CCC(C)C ZINC000225851423 384797686 /nfs/dbraw/zinc/79/76/86/384797686.db2.gz NCEFLMJAYJZENS-UHFFFAOYSA-N 0 0 219.332 2.941 40 30 BFEBRN C/N=C(/c1ccccc1)N(O)c1ccccc1 ZINC000104113407 384800055 /nfs/dbraw/zinc/80/00/55/384800055.db2.gz ORSZUZSZHSUGEK-PFONDFGASA-N 0 0 226.279 2.959 40 30 BFEBRN O=C1CSC(=O)/C(=C/c2cccs2)S1 ZINC000225393644 384845946 /nfs/dbraw/zinc/84/59/46/384845946.db2.gz ZZDJYADLEHCSQK-DAXSKMNVSA-N 0 0 242.346 2.622 40 30 BFEBRN C=CCn1c(CO)ccc1CCC(C)C ZINC000226025106 384926705 /nfs/dbraw/zinc/92/67/05/384926705.db2.gz CFIITRMIYWYTFF-UHFFFAOYSA-N 0 0 207.317 2.755 40 30 BFEBRN C=CCn1c(C#N)ccc1Cc1ccco1 ZINC000226031618 384928554 /nfs/dbraw/zinc/92/85/54/384928554.db2.gz CHFNUOBQUOVZFQ-UHFFFAOYSA-N 0 0 212.252 2.730 40 30 BFEBRN Cc1cc(C#N)cnc1N(C)Cc1ccccc1 ZINC000072222350 385110604 /nfs/dbraw/zinc/11/06/04/385110604.db2.gz FYJMRJUWNQGKMY-UHFFFAOYSA-N 0 0 237.306 2.898 40 30 BFEBRN Cc1cc(N2CCc3ccccc3C2)ncc1C#N ZINC000072223883 385114935 /nfs/dbraw/zinc/11/49/35/385114935.db2.gz KTNYWYQXVSIARZ-UHFFFAOYSA-N 0 0 249.317 2.824 40 30 BFEBRN CC(C)(C)Sc1ccc(/C=N/O)cn1 ZINC000072225736 385125045 /nfs/dbraw/zinc/12/50/45/385125045.db2.gz HNARVZYCVLNLHU-KPKJPENVSA-N 0 0 210.302 2.780 40 30 BFEBRN FC(F)(F)[C@@H](OC[C@@H]1CO1)c1ccccc1 ZINC000095095889 385148383 /nfs/dbraw/zinc/14/83/83/385148383.db2.gz QJSCXIANKHKEAD-UWVGGRQHSA-N 0 0 232.201 2.705 40 30 BFEBRN Cc1c(C(=O)CC#N)c2ccccc2n1C ZINC000085396873 385162674 /nfs/dbraw/zinc/16/26/74/385162674.db2.gz OUFDAUFUDHNZMD-UHFFFAOYSA-N 0 0 212.252 2.583 40 30 BFEBRN CCCc1c(C#N)c(Cl)nc2c1COCC2 ZINC000096511121 385248558 /nfs/dbraw/zinc/24/85/58/385248558.db2.gz JJHQWXQVAZSCBI-UHFFFAOYSA-N 0 0 236.702 2.632 40 30 BFEBRN O=C1CN(c2ccccc2)C=C1C(F)(F)F ZINC000064220296 385249722 /nfs/dbraw/zinc/24/97/22/385249722.db2.gz AHUGCIBKXJRCPV-UHFFFAOYSA-N 0 0 227.185 2.522 40 30 BFEBRN CNc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000062796687 385269549 /nfs/dbraw/zinc/26/95/49/385269549.db2.gz QLWBJIJNQUXCBF-ZETCQYMHSA-N 0 0 206.314 2.786 40 30 BFEBRN Cc1cc(C)c(C#N)c(OCC2CC2)c1 ZINC000096526166 385277410 /nfs/dbraw/zinc/27/74/10/385277410.db2.gz SWZQXGGFZKVGOQ-UHFFFAOYSA-N 0 0 201.269 2.964 40 30 BFEBRN O=C[C@@H]1C[C@H]1c1cccc(Br)c1 ZINC000096530098 385284910 /nfs/dbraw/zinc/28/49/10/385284910.db2.gz PMWAAQNRSYMNAH-WPRPVWTQSA-N 0 0 225.085 2.752 40 30 BFEBRN C=CCc1cc(/C=N/O)cc(OCC)c1OC ZINC000409063421 385467137 /nfs/dbraw/zinc/46/71/37/385467137.db2.gz BNKHANFEBZNBLK-NTEUORMPSA-N 0 0 235.283 2.631 40 30 BFEBRN C=CCc1cc(/C=N/O)cc(OC)c1OCC ZINC000409069009 385468363 /nfs/dbraw/zinc/46/83/63/385468363.db2.gz UCWCJNJSBHNWGT-NTEUORMPSA-N 0 0 235.283 2.631 40 30 BFEBRN Cn1cccc1/C=N\c1ccccc1F ZINC000409100922 385479916 /nfs/dbraw/zinc/47/99/16/385479916.db2.gz XFILRNXWQFZKOW-ZROIWOOFSA-N 0 0 202.232 2.915 40 30 BFEBRN O=C1CCCC1=CNc1ccccc1F ZINC000409183341 385503692 /nfs/dbraw/zinc/50/36/92/385503692.db2.gz RRAYGWWAAMAZCF-HJWRWDBZSA-N 0 0 205.232 2.875 40 30 BFEBRN O=C[C@H]1CCN(CC2CC2)c2ccccc21 ZINC000217550713 385879650 /nfs/dbraw/zinc/87/96/50/385879650.db2.gz SICNGCLFBUCVGB-GFCCVEGCSA-N 0 0 215.296 2.589 40 30 BFEBRN C[C@H]1C[C@H](C=O)c2ccccc2N1C(=O)C1CC1 ZINC000217549401 385880073 /nfs/dbraw/zinc/88/00/73/385880073.db2.gz AHDPIFMVEJIYBV-CMPLNLGQSA-N 0 0 243.306 2.504 40 30 BFEBRN Cc1c(N)cc(C#N)n1Cc1ccc(C)cc1 ZINC000225856133 386221771 /nfs/dbraw/zinc/22/17/71/386221771.db2.gz MGXJRGKBZTXKCW-UHFFFAOYSA-N 0 0 225.295 2.607 40 30 BFEBRN C=CCOP(=O)(OCC=C)c1ccccc1 ZINC000001677152 386644599 /nfs/dbraw/zinc/64/45/99/386644599.db2.gz YSRMRWIQPVDQBV-UHFFFAOYSA-N 0 0 238.223 2.910 40 30 BFEBRN O/N=C(\c1ccccn1)C1CCCCC1 ZINC000100467661 386762960 /nfs/dbraw/zinc/76/29/60/386762960.db2.gz MWPZTYVDZIZIPV-OWBHPGMISA-N 0 0 204.273 2.840 40 30 BFEBRN Cc1csc(-n2c(C)cc(C#N)c2C)n1 ZINC000223719229 387131598 /nfs/dbraw/zinc/13/15/98/387131598.db2.gz MIOFWRQUBCHVCS-UHFFFAOYSA-N 0 0 217.297 2.731 40 30 BFEBRN N#CC1(c2ccccc2Cl)CCOCC1 ZINC000044268948 387151793 /nfs/dbraw/zinc/15/17/93/387151793.db2.gz ROBMUWIDOPRAHG-UHFFFAOYSA-N 0 0 221.687 2.912 40 30 BFEBRN COC(=O)CC[C@H](C#N)c1ccccc1Cl ZINC000575440534 387134426 /nfs/dbraw/zinc/13/44/26/387134426.db2.gz PCSVFKYHDJOSFL-SECBINFHSA-N 0 0 237.686 2.900 40 30 BFEBRN Cc1[nH]nc2c1/C(=N\O)C[C@@H](c1ccccc1)C2 ZINC000102675002 387307960 /nfs/dbraw/zinc/30/79/60/387307960.db2.gz ITLUALADFBZOPF-DUQXYPDUSA-N 0 0 241.294 2.626 40 30 BFEBRN CC(=O)/C=C/[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000238036590 387591621 /nfs/dbraw/zinc/59/16/21/387591621.db2.gz PXEJJFUXXGPMCU-WSKFYRRCSA-N 0 0 239.315 2.531 40 30 BFEBRN C[C@H]1CCCC[C@H]1Oc1cncc(C#N)c1 ZINC000242648349 388400098 /nfs/dbraw/zinc/40/00/98/388400098.db2.gz QTMMYRLZPKKTIZ-GXFFZTMASA-N 0 0 216.284 2.911 40 30 BFEBRN CCc1cccc2c(OCC#N)ccnc12 ZINC000064874819 388672173 /nfs/dbraw/zinc/67/21/73/388672173.db2.gz PAVKZQBYPFEWJK-UHFFFAOYSA-N 0 0 212.252 2.700 40 30 BFEBRN CC1CCC(Oc2cncc(C#N)c2)CC1 ZINC000252492163 388653389 /nfs/dbraw/zinc/65/33/89/388653389.db2.gz MENNYVKQHOOJNT-UHFFFAOYSA-N 0 0 216.284 2.911 40 30 BFEBRN CCc1cc(C#N)ccc1Br ZINC000067802835 388700656 /nfs/dbraw/zinc/70/06/56/388700656.db2.gz ITVYYZNUYKBREP-UHFFFAOYSA-N 0 0 210.074 2.883 40 30 BFEBRN CCc1c(N)cc(C#N)n1Cc1ccccc1F ZINC000225854570 388847962 /nfs/dbraw/zinc/84/79/62/388847962.db2.gz VRVVTKYNZFBMDE-UHFFFAOYSA-N 0 0 243.285 2.692 40 30 BFEBRN CC[C@H](C)n1nc(CC(C)C)c(C#N)c1N ZINC000225832660 388848165 /nfs/dbraw/zinc/84/81/65/388848165.db2.gz OHHITDKTFSIBLZ-VIFPVBQESA-N 0 0 220.320 2.506 40 30 BFEBRN C=CCOc1ccc(C(=O)NCC(C)C)cc1 ZINC000008050485 134869985 /nfs/dbraw/zinc/86/99/85/134869985.db2.gz AMYHMMVTLYUHLD-UHFFFAOYSA-N 0 0 233.311 2.637 40 30 BFEBRN COc1ccc(C(C)=NNc2ccncc2)cc1 ZINC000253476430 135127113 /nfs/dbraw/zinc/12/71/13/135127113.db2.gz OVWHGQIHBSJRIE-UHFFFAOYSA-N 0 0 241.294 2.926 40 30 BFEBRN N#Cc1cnc2c(cccc2[N+](=O)[O-])c1Cl ZINC000016697580 409660417 /nfs/dbraw/zinc/66/04/17/409660417.db2.gz NNTCMTUMEUDZFP-UHFFFAOYSA-N 0 0 233.614 2.668 40 30 BFEBRN C(=N/OCc1ccccc1)\c1cccnc1 ZINC000001693235 166229917 /nfs/dbraw/zinc/22/99/17/166229917.db2.gz KZWHYRYIEHREEV-XNTDXEJSSA-N 0 0 212.252 2.632 40 30 BFEBRN C=CCNC(=S)Nc1ncc(Cl)cc1C ZINC000223919144 166396675 /nfs/dbraw/zinc/39/66/75/166396675.db2.gz AAAQGSZLCPCQHU-UHFFFAOYSA-N 0 0 241.747 2.516 40 30 BFEBRN C=CCOc1c(Cl)cc(OC)cc1C#N ZINC000225288157 166422819 /nfs/dbraw/zinc/42/28/19/166422819.db2.gz CTWDNCXEXUKGLH-UHFFFAOYSA-N 0 0 223.659 2.785 40 30 BFEBRN CCN(CC)c1ccc(N=C(C#N)C#N)cc1 ZINC000016678537 169803876 /nfs/dbraw/zinc/80/38/76/169803876.db2.gz SGQFCBDCZYQBNH-UHFFFAOYSA-N 0 0 226.283 2.652 40 30 BFEBRN CC1=C/C(=N\C(=O)c2ccccc2)C(C)=CC1=O ZINC000016779797 168089279 /nfs/dbraw/zinc/08/92/79/168089279.db2.gz WIEOHLQNVMYFLI-DTQAZKPQSA-N 0 0 239.274 2.743 40 30 BFEBRN Cc1ccc(C(=O)/N=C2/C=CC(=O)C=C2C)cc1 ZINC000016779922 168091113 /nfs/dbraw/zinc/09/11/13/168091113.db2.gz DBDDSYJPOMAMIL-PEZBUJJGSA-N 0 0 239.274 2.661 40 30 BFEBRN CC1=NOC(=O)/C1=C\[C@H](C)c1ccccc1 ZINC000096193657 168136203 /nfs/dbraw/zinc/13/62/03/168136203.db2.gz HDBWIOGGQWBADQ-RILYUOAZSA-N 0 0 215.252 2.649 40 30 BFEBRN CC1=NOC(=O)/C1=C/C=C\c1ccccc1 ZINC000103756263 168136541 /nfs/dbraw/zinc/13/65/41/168136541.db2.gz JHDGLWZMXLLMLW-JWAJRPJHSA-N 0 0 213.236 2.559 40 30 BFEBRN CCOC(=O)/C(F)=C(\F)c1ccc(C#N)cc1 ZINC000026897074 170182303 /nfs/dbraw/zinc/18/23/03/170182303.db2.gz PSUVDHJWLMGDMD-ZHACJKMWSA-N 0 0 237.205 2.729 40 30 BFEBRN CCOP(=O)(OCC)[C@H](C#N)OC(C)(C)C ZINC000005839072 170470985 /nfs/dbraw/zinc/47/09/85/170470985.db2.gz XKFOVAFSZZPVTI-SECBINFHSA-N 0 0 249.247 2.917 40 30 BFEBRN CCOc1ccc(-n2cccc2C#N)cc1 ZINC000223737025 170533801 /nfs/dbraw/zinc/53/38/01/170533801.db2.gz DBABYFBAJFGNMF-UHFFFAOYSA-N 0 0 212.252 2.748 40 30 BFEBRN CCOc1ccc(NC(=O)C(C)(C)C)cc1C#N ZINC000225785274 170550410 /nfs/dbraw/zinc/55/04/10/170550410.db2.gz LXBLWBVXIRABOI-UHFFFAOYSA-N 0 0 246.310 2.942 40 30 BFEBRN CC[C@@H]1S/C(=N\c2ccc(C)c(C)c2)NC1=O ZINC000006870806 171153521 /nfs/dbraw/zinc/15/35/21/171153521.db2.gz QOAWFXHUXAWIKK-NSHDSACASA-N 0 0 248.351 2.933 40 30 BFEBRN CCn1c(C#N)cc(N)c1Oc1ccc(F)cc1 ZINC000225882623 172133271 /nfs/dbraw/zinc/13/32/71/172133271.db2.gz NYMMSBTWRDUMCV-UHFFFAOYSA-N 0 0 245.257 2.893 40 30 BFEBRN CCn1c(C#N)cc(N)c1CCC(C)C ZINC000225851166 172133705 /nfs/dbraw/zinc/13/37/05/172133705.db2.gz FOALVOYSHNKMJW-UHFFFAOYSA-N 0 0 205.305 2.550 40 30 BFEBRN CN(C)/C=N\c1ccc([N+](=O)[O-])c2ccccc12 ZINC000103046620 172352739 /nfs/dbraw/zinc/35/27/39/172352739.db2.gz GYPMYHHWJKLXEC-ZROIWOOFSA-N 0 0 243.266 2.969 40 30 BFEBRN COC1=C(F)C(F)(F)C(F)(F)C1(F)F ZINC000001995171 174012480 /nfs/dbraw/zinc/01/24/80/174012480.db2.gz HCVGDVYOISIYKY-UHFFFAOYSA-N 0 0 224.075 2.733 40 30 BFEBRN COC1=C/C(=N\O)[C@@]2(C)CC[C@@H]1C2(C)C ZINC000004266964 174013246 /nfs/dbraw/zinc/01/32/46/174013246.db2.gz ACVXVSZJBOCMOY-ZJYNVHKISA-N 0 0 209.289 2.803 40 30 BFEBRN COc1ccc(C=O)cc1OCCCCC#N ZINC000042214187 175085998 /nfs/dbraw/zinc/08/59/98/175085998.db2.gz LHILBSGGTFLGRR-UHFFFAOYSA-N 0 0 233.267 2.580 40 30 BFEBRN COc1cccc(NC2=CC(=O)CCC2)c1 ZINC000004235501 175278590 /nfs/dbraw/zinc/27/85/90/175278590.db2.gz YVMLXSGRSJGSRG-UHFFFAOYSA-N 0 0 217.268 2.744 40 30 BFEBRN COc1ccccc1CN/N=C(\C)c1ccco1 ZINC000020762653 175326606 /nfs/dbraw/zinc/32/66/06/175326606.db2.gz SHTBCVUWZIRRJK-LFIBNONCSA-N 0 0 244.294 2.802 40 30 BFEBRN COc1ccccc1Nc1ccc(N)cc1C#N ZINC000041020460 175340103 /nfs/dbraw/zinc/34/01/03/175340103.db2.gz BBXUDDUPAWLODZ-UHFFFAOYSA-N 0 0 239.278 2.893 40 30 BFEBRN Cc1ccc(Oc2ccc(C#N)cn2)cc1N ZINC000070453828 262721640 /nfs/dbraw/zinc/72/16/40/262721640.db2.gz BAGSEJHJGMYNDK-UHFFFAOYSA-N 0 0 225.251 2.636 40 30 BFEBRN CCc1cc(CC)cc(C(=O)CC#N)c1 ZINC000113704456 523785635 /nfs/dbraw/zinc/78/56/35/523785635.db2.gz CIRYJIKBVNHWOM-UHFFFAOYSA-N 0 0 201.269 2.908 40 30 BFEBRN O/N=C1/[C@H](n2cnc3ccccc32)[C@@H]2CC[C@H]1C2 ZINC000005338696 136215038 /nfs/dbraw/zinc/21/50/38/136215038.db2.gz CCDKTRCRBOOFBF-ZSPWBPGYSA-N 0 0 241.294 2.838 40 30 BFEBRN Cc1cc(NC(=O)ON=C(Cl)C(C)C)no1 ZINC000097956077 178143885 /nfs/dbraw/zinc/14/38/85/178143885.db2.gz IQUBDUWUOYZXCU-MDWZMJQESA-N 0 0 245.666 2.740 40 30 BFEBRN Cc1cc([N+](=O)[O-])cc(C#N)c1OCC(C)C ZINC000225287619 178269961 /nfs/dbraw/zinc/26/99/61/178269961.db2.gz SAWBRQSMGIRECD-UHFFFAOYSA-N 0 0 234.255 2.810 40 30 BFEBRN Cc1ccc(-c2ccc(/C=N/O)o2)c([N+](=O)[O-])c1 ZINC000020357315 178323339 /nfs/dbraw/zinc/32/33/39/178323339.db2.gz BTOJERMQFQHHGS-NTUHNPAUSA-N 0 0 246.222 2.971 40 30 BFEBRN Cc1ccc(-n2cccc2C#N)cc1[N+](=O)[O-] ZINC000223739058 178347734 /nfs/dbraw/zinc/34/77/34/178347734.db2.gz CPZKOCXXLZPEGK-UHFFFAOYSA-N 0 0 227.223 2.566 40 30 BFEBRN CCC[C@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000001675542 342708307 /nfs/dbraw/zinc/70/83/07/342708307.db2.gz OTTCSFSJPPWLBV-BYPYZUCNSA-N 0 0 242.134 2.980 40 30 BFEBRN C=C[C@@](F)(OC(F)(F)F)C(F)(F)F ZINC000002530906 342722965 /nfs/dbraw/zinc/72/29/65/342722965.db2.gz WBIQBVWPTRRHCM-GSVOUGTGSA-N 0 0 212.064 2.937 40 30 BFEBRN CCCOc1cc(O)c(C#N)cc1Cl ZINC000072219816 259319117 /nfs/dbraw/zinc/31/91/17/259319117.db2.gz RZGAYTGKEUQGBE-UHFFFAOYSA-N 0 0 211.648 2.706 40 30 BFEBRN N#CCNC(=O)Sc1cccc2cccnc21 ZINC000006258358 342775507 /nfs/dbraw/zinc/77/55/07/342775507.db2.gz WVUTWYOJACLMDZ-UHFFFAOYSA-N 0 0 243.291 2.560 40 30 BFEBRN CC(C)Oc1cc(O)c(C#N)cc1Cl ZINC000072219815 259318763 /nfs/dbraw/zinc/31/87/63/259318763.db2.gz RREMMWTYRFCVPE-UHFFFAOYSA-N 0 0 211.648 2.704 40 30 BFEBRN CCC[C@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC ZINC000004726746 342751216 /nfs/dbraw/zinc/75/12/16/342751216.db2.gz KDIZYDOQEYHUCP-JQWIXIFHSA-N 0 0 224.300 2.501 40 30 BFEBRN C/C=N/N/C(=N/c1ccccc1)SC ZINC000006562318 342779371 /nfs/dbraw/zinc/77/93/71/342779371.db2.gz BJVYQSXDSPZBAE-QDEBKDIKSA-N 0 0 207.302 2.632 40 30 BFEBRN CC[C@H]1S/C(=N\c2cc(C)ccc2C)NC1=O ZINC000006870743 342785465 /nfs/dbraw/zinc/78/54/65/342785465.db2.gz VFHPBQQNHUDGRS-LLVKDONJSA-N 0 0 248.351 2.933 40 30 BFEBRN CC[C@H]1S/C(=N\c2cccc(C)c2C)NC1=O ZINC000006870758 342785474 /nfs/dbraw/zinc/78/54/74/342785474.db2.gz VVNZJPUCSXBNNO-LLVKDONJSA-N 0 0 248.351 2.933 40 30 BFEBRN CC(C)C(=O)N1c2ccccc2[C@H](C=O)C[C@H]1C ZINC000217549606 398321726 /nfs/dbraw/zinc/32/17/26/398321726.db2.gz ITIXEQRDDZXHDL-NEPJUHHUSA-N 0 0 245.322 2.750 40 30 BFEBRN CCC(=O)N1c2ccccc2[C@@H](C=O)C[C@@H]1C ZINC000217550042 398321623 /nfs/dbraw/zinc/32/16/23/398321623.db2.gz ZZGHAKREAKNEIN-WDEREUQCSA-N 0 0 231.295 2.504 40 30 BFEBRN C=CC[C@@](C#N)(C(=O)OCC)/C(C)=C\CC ZINC000016929457 342917271 /nfs/dbraw/zinc/91/72/71/342917271.db2.gz YLNSVSVUJNMTES-ZWXCPPHNSA-N 0 0 221.300 2.992 40 30 BFEBRN C=CCc1cc(Br)cc(C=O)c1O ZINC000115964203 398328481 /nfs/dbraw/zinc/32/84/81/398328481.db2.gz SGUCPSZAPVVCOL-UHFFFAOYSA-N 0 0 241.084 2.696 40 30 BFEBRN Cc1cccc(/N=C/c2ccc(O)cc2)n1 ZINC000012341514 346893769 /nfs/dbraw/zinc/89/37/69/346893769.db2.gz VUKJYEIKSVJRKV-NTEUORMPSA-N 0 0 212.252 2.846 40 30 BFEBRN N#CC1(c2ncccc2C(F)(F)F)CC1 ZINC000095094265 346899416 /nfs/dbraw/zinc/89/94/16/346899416.db2.gz NJGFEORSLZDDKE-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN C#CCn1cc(-c2cccc(Cl)c2)cn1 ZINC000085391481 187243733 /nfs/dbraw/zinc/24/37/33/187243733.db2.gz CBRIZBTTYSBQNZ-UHFFFAOYSA-N 0 0 216.671 2.837 40 30 BFEBRN C[C@@]1(Cc2ccccc2)CCCC(C=O)=C1O ZINC000031938442 343226310 /nfs/dbraw/zinc/22/63/10/343226310.db2.gz FBALOPTZGWJSJE-HIFRSBDPSA-N 0 0 230.307 2.804 40 30 BFEBRN Cc1ccsc1CN=Nc1nc(C)cc(C)n1 ZINC000013133307 346931808 /nfs/dbraw/zinc/93/18/08/346931808.db2.gz AMKVDSKPNNMCFA-QPEQYQDCSA-N 0 0 246.339 2.909 40 30 BFEBRN Cc1ccc(C2=CC(=O)C=CC2=O)cc1Cl ZINC000001440280 178511611 /nfs/dbraw/zinc/51/16/11/178511611.db2.gz GUSPFKVRCJWSQA-UHFFFAOYSA-N 0 0 232.666 2.740 40 30 BFEBRN C=CCOC(=O)c1ccc(-c2cccc(N)c2)o1 ZINC000073640319 187260744 /nfs/dbraw/zinc/26/07/44/187260744.db2.gz CUVHMXABHJZYLV-UHFFFAOYSA-N 0 0 243.262 2.872 40 30 BFEBRN O=C(C=CNCc1ccccc1)c1ccco1 ZINC000198077417 346963079 /nfs/dbraw/zinc/96/30/79/346963079.db2.gz AHIYVEQDURVVON-CMDGGOBGSA-N 0 0 227.263 2.766 40 30 BFEBRN CC(C)(C)OC(=O)N1CCCC[C@@H]1CC#N ZINC000040448882 187304389 /nfs/dbraw/zinc/30/43/89/187304389.db2.gz JWSIENSNGUDMIG-SNVBAGLBSA-N 0 0 224.304 2.690 40 30 BFEBRN C=C1CCC[C@]2(C)CC[C@@H]([C@@](C)(O)CO)C[C@@H]12 ZINC000015208649 187309172 /nfs/dbraw/zinc/30/91/72/187309172.db2.gz FUUSVPZQXDAJBK-BARDWOONSA-N 0 0 238.371 2.892 40 30 biogenic,in-vitro BFEBRN C[Si](C)(C)CN(CC#N)Cc1ccccc1 ZINC000195759092 187363077 /nfs/dbraw/zinc/36/30/77/187363077.db2.gz MIAHSUODJNPFGX-UHFFFAOYSA-N 0 0 232.403 2.890 40 30 BFEBRN COc1ccc([C@@H](O)C#Cc2ccccc2)cc1 ZINC000001410820 346444377 /nfs/dbraw/zinc/44/43/77/346444377.db2.gz QSHXNMCFQNGRGO-INIZCTEOSA-N 0 0 238.286 2.780 40 30 BFEBRN CCc1nc(C)cn1[C@@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005615723 346629187 /nfs/dbraw/zinc/62/91/87/346629187.db2.gz BTHRSGCFDKFCQP-AYNAJQPJSA-N 0 0 233.315 2.555 40 30 BFEBRN Nc1ccccc1/N=C/c1ccccc1O ZINC000017158398 347231602 /nfs/dbraw/zinc/23/16/02/347231602.db2.gz ILNFSHVHMVYGNF-OQLLNIDSSA-N 0 0 212.252 2.725 40 30 BFEBRN C=CCOC(=O)c1c[nH]c2ccccc12 ZINC000036459569 190978428 /nfs/dbraw/zinc/97/84/28/190978428.db2.gz VXTLNCRMCQEBRN-UHFFFAOYSA-N 0 0 201.225 2.511 40 30 BFEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CCC=C(C)CC[C@@H]12 ZINC000012362725 350007878 /nfs/dbraw/zinc/00/78/78/350007878.db2.gz KTEXNACQROZXEV-PWNZVWSESA-N 0 0 248.322 2.762 40 30 biogenic,world BFEBRN Cc1nc2cc(Cl)cc(CC#N)c2o1 ZINC000089263578 180079272 /nfs/dbraw/zinc/07/92/72/180079272.db2.gz CAOAJOQWUAYTSN-UHFFFAOYSA-N 0 0 206.632 2.856 40 30 BFEBRN N#CCC(=O)c1ccc(OC(F)(F)F)c(F)c1 ZINC000150307766 191113425 /nfs/dbraw/zinc/11/34/25/191113425.db2.gz JVWBUSKUUZJIFH-UHFFFAOYSA-N 0 0 247.147 2.821 40 30 BFEBRN CCC/C=C(\C)[C@@](C)(C#N)C(=O)OCC ZINC000001716490 187583989 /nfs/dbraw/zinc/58/39/89/187583989.db2.gz AWYSUBWNOACNNC-ZJNQMXKESA-N 0 0 209.289 2.826 40 30 BFEBRN CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@@]1(C)CO1 ZINC000042331933 187603637 /nfs/dbraw/zinc/60/36/37/187603637.db2.gz DZFWGPZAYORATG-ZWNOBZJWSA-N 0 0 241.331 2.565 40 30 BFEBRN C#CCOc1c(C#N)cc(Cl)cc1OCC ZINC000225290271 187636449 /nfs/dbraw/zinc/63/64/49/187636449.db2.gz YZCXENFMNIUOKE-UHFFFAOYSA-N 0 0 235.670 2.622 40 30 BFEBRN N#Cc1cccc(OC(F)(F)F)c1F ZINC000307392033 352569181 /nfs/dbraw/zinc/56/91/81/352569181.db2.gz XQYITCJEKZKNEC-UHFFFAOYSA-N 0 0 205.110 2.596 40 30 BFEBRN C/C=C/C(=O)Sc1ccc([N+](=O)[O-])cc1 ZINC000001760692 187926453 /nfs/dbraw/zinc/92/64/53/187926453.db2.gz WYWNXUFYGRSAFX-NSCUHMNNSA-N 0 0 223.253 2.790 40 30 BFEBRN C=CCOC(=O)c1ccc2cc[nH]c2c1 ZINC000038761977 188007064 /nfs/dbraw/zinc/00/70/64/188007064.db2.gz HJQAXVAZJXSDFB-UHFFFAOYSA-N 0 0 201.225 2.511 40 30 BFEBRN C=CC[C@H](O)c1cc(Cl)ccc1OC ZINC000095731580 188015856 /nfs/dbraw/zinc/01/58/56/188015856.db2.gz ADXAYDYDYCHVQE-JTQLQIEISA-N 0 0 212.676 2.958 40 30 BFEBRN C=CC[C@H]1c2cc(OC)ccc2CCC1=O ZINC000090528768 188050246 /nfs/dbraw/zinc/05/02/46/188050246.db2.gz ALHTVPCDRIWPFX-LBPRGKRZSA-N 0 0 216.280 2.870 40 30 BFEBRN CC(C)(C)c1n[nH]nc1C=NCc1ccccc1 ZINC000005293052 188277837 /nfs/dbraw/zinc/27/78/37/188277837.db2.gz LQFKVTGKGAGHPH-XNTDXEJSSA-N 0 0 242.326 2.721 40 30 BFEBRN NC(=CC(=O)c1ccccc1)c1ccccc1 ZINC000013406393 188279948 /nfs/dbraw/zinc/27/99/48/188279948.db2.gz CDFSTMGURUSUMJ-KAMYIIQDSA-N 0 0 223.275 2.869 40 30 BFEBRN CC(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(=O)CC#N ZINC000013405396 188280016 /nfs/dbraw/zinc/28/00/16/188280016.db2.gz KCZNYQIXVJEFPW-WOPDTQHZSA-N 0 0 223.316 2.904 40 30 BFEBRN CC(N=Nc1ccc([N+](=O)[O-])cn1)C(C)(C)C ZINC000017302376 188281223 /nfs/dbraw/zinc/28/12/23/188281223.db2.gz NSLRZVHITPZOFI-MDWZMJQESA-N 0 0 236.275 2.824 40 30 BFEBRN C=CC[C@H]1CC[C@](CC=C)(C(=O)OCC)C1=O ZINC000001670408 188354453 /nfs/dbraw/zinc/35/44/53/188354453.db2.gz ZGBUVLVLPHQJOR-FZMZJTMJSA-N 0 0 236.311 2.667 40 30 BFEBRN CC(=O)C(Cl)=NNc1ccccc1C ZINC000008383119 188405657 /nfs/dbraw/zinc/40/56/57/188405657.db2.gz YBRHPFGCYHUIGW-RAXLEYEMSA-N 0 0 210.664 2.548 40 30 BFEBRN N#CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002525714 181027894 /nfs/dbraw/zinc/02/78/94/181027894.db2.gz FVBKAFXHWXBINM-UHFFFAOYSA-N 0 0 245.044 2.978 40 30 BFEBRN N#CC1(C(=O)Nc2cccc(Cl)c2)CC1 ZINC000028899341 181028797 /nfs/dbraw/zinc/02/87/97/181028797.db2.gz AQIWXBTVVHCEHK-UHFFFAOYSA-N 0 0 220.659 2.582 40 30 BFEBRN N#CC1(NC(=O)OCc2ccccc2)CCCC1 ZINC000096295501 181029269 /nfs/dbraw/zinc/02/92/69/181029269.db2.gz URVMGRLCPLNRKT-UHFFFAOYSA-N 0 0 244.294 2.749 40 30 BFEBRN N#CC[C@H]1c2ccccc2N(CC2CCC2)C1=O ZINC000218783147 181045093 /nfs/dbraw/zinc/04/50/93/181045093.db2.gz FOTVFWNMCHAFKW-ZDUSSCGKSA-N 0 0 240.306 2.831 40 30 BFEBRN N#C[C@]12CCCC(=O)N1c1ccccc1S2 ZINC000005765555 181071710 /nfs/dbraw/zinc/07/17/10/181071710.db2.gz NJXIJTHQKPOMKI-GFCCVEGCSA-N 0 0 230.292 2.529 40 30 BFEBRN N#Cc1cc(C=O)cn1-c1ccc(Cl)cc1 ZINC000223753586 181085122 /nfs/dbraw/zinc/08/51/22/181085122.db2.gz PAGUAQWBELZMFG-UHFFFAOYSA-N 0 0 230.654 2.815 40 30 BFEBRN N#Cc1ccc(-c2cc(Cl)ncn2)cc1 ZINC000038580331 181094193 /nfs/dbraw/zinc/09/41/93/181094193.db2.gz QEGOTZPTXOJQJV-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1cc(N)c(Cl)n1C1CCCC1 ZINC000225889993 181088954 /nfs/dbraw/zinc/08/89/54/181088954.db2.gz TVKSSRZLLOZALE-UHFFFAOYSA-N 0 0 209.680 2.710 40 30 BFEBRN N#Cc1cc(N)ccc1NCCc1ccccc1 ZINC000020134990 181089535 /nfs/dbraw/zinc/08/95/35/181089535.db2.gz RXMQEEONXYWDTJ-UHFFFAOYSA-N 0 0 237.306 2.795 40 30 BFEBRN N#Cc1ccc(COc2ccccc2C=O)cc1 ZINC000005771857 181110902 /nfs/dbraw/zinc/11/09/02/181110902.db2.gz KSILSBXPRUHERZ-UHFFFAOYSA-N 0 0 237.258 2.950 40 30 BFEBRN N#Cc1ccc(N(O)C(=O)c2ccccc2)cc1 ZINC000001570413 181114105 /nfs/dbraw/zinc/11/41/05/181114105.db2.gz PMGIURDXCQSFOV-UHFFFAOYSA-N 0 0 238.246 2.594 40 30 BFEBRN N#Cc1ccc2c(Cl)nc(Cl)nc2c1 ZINC000064034434 181131167 /nfs/dbraw/zinc/13/11/67/181131167.db2.gz VLCHPTOMKJWDMG-UHFFFAOYSA-N 0 0 224.050 2.808 40 30 BFEBRN N#Cc1snnc1-c1ccccc1Cl ZINC000090568458 181178522 /nfs/dbraw/zinc/17/85/22/181178522.db2.gz OXRDLPAZAYQTFC-UHFFFAOYSA-N 0 0 221.672 2.730 40 30 BFEBRN CCCCCn1nc(CC(C)C)c(C#N)c1N ZINC000225835869 168751217 /nfs/dbraw/zinc/75/12/17/168751217.db2.gz YWULRNWLIVLLRL-UHFFFAOYSA-N 0 0 234.347 2.726 40 30 BFEBRN C#C[C@H](O)c1ccc(Cl)cc1Cl ZINC000001596795 355907044 /nfs/dbraw/zinc/90/70/44/355907044.db2.gz ZKTZQWUICGZQHL-VIFPVBQESA-N 0 0 201.052 2.660 40 30 BFEBRN CCOc1ccc(C=NNc2ccncc2)cc1 ZINC000006393526 356637954 /nfs/dbraw/zinc/63/79/54/356637954.db2.gz APWGHDDQMPVTHL-LFIBNONCSA-N 0 0 241.294 2.926 40 30 BFEBRN COC1(OC)CC(C#N)(c2cc(C)ccc2C)C1 ZINC000685937476 538758181 /nfs/dbraw/zinc/75/81/81/538758181.db2.gz WSSFCZUGRUMZLV-UHFFFAOYSA-N 0 0 245.322 2.848 40 30 BFEBRN COc1cccc(Nc2ccncc2C#N)c1 ZINC000259655609 541488329 /nfs/dbraw/zinc/48/83/29/541488329.db2.gz HSOMLBDXJFSZNG-UHFFFAOYSA-N 0 0 225.251 2.705 40 30 BFEBRN C=CCSc1nc(C)c(CC(C)C)c(=O)[nH]1 ZINC000027532593 369012760 /nfs/dbraw/zinc/01/27/60/369012760.db2.gz KMUCNJOBIPZQMR-UHFFFAOYSA-N 0 0 238.356 2.555 40 30 BFEBRN O=[N+]([O-])c1cccc(/C=N\N=C\c2ccco2)c1 ZINC000005030341 182943813 /nfs/dbraw/zinc/94/38/13/182943813.db2.gz TUFHPZLBLIAGJU-NBPWYHHBSA-N 0 0 243.222 2.641 40 30 BFEBRN OC[C@@]1(c2ccccc2)O[C@@H]1c1ccccc1 ZINC000001659994 183135692 /nfs/dbraw/zinc/13/56/92/183135692.db2.gz ZEVYUFMALOLWIC-CABCVRRESA-N 0 0 226.275 2.646 40 30 BFEBRN CC(C)(C)NC(=S)Nc1ccc(C#N)cc1 ZINC000000012877 166629111 /nfs/dbraw/zinc/62/91/11/166629111.db2.gz FHDLOIHJPBUXOI-UHFFFAOYSA-N 0 0 233.340 2.643 40 30 BFEBRN Oc1ccc(/C=N/C2CCCCC2)cc1O ZINC000012341450 183265716 /nfs/dbraw/zinc/26/57/16/183265716.db2.gz RJKRDUVENAOPLL-NTEUORMPSA-N 0 0 219.284 2.849 40 30 BFEBRN CCCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)cc1 ZINC000001733586 169300028 /nfs/dbraw/zinc/30/00/28/169300028.db2.gz LCWUANUUEDYERB-JSGCOSHPSA-N 0 0 234.295 2.562 40 30 BFEBRN CCCOc1c(C)cc([N+](=O)[O-])cc1C#N ZINC000225287537 169312876 /nfs/dbraw/zinc/31/28/76/169312876.db2.gz DKBJKRQBVMEPEP-UHFFFAOYSA-N 0 0 220.228 2.564 40 30 BFEBRN CC(C)(C)OC(=O)N1CCC(CCS)CC1 ZINC000095083799 166646984 /nfs/dbraw/zinc/64/69/84/166646984.db2.gz ZOTSQAZEOQINKD-UHFFFAOYSA-N 0 0 245.388 2.953 40 30 BFEBRN CCC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC ZINC000001687940 383923832 /nfs/dbraw/zinc/92/38/32/383923832.db2.gz KDIZYDOQEYHUCP-PWSUYJOCSA-N 0 0 224.300 2.501 40 30 BFEBRN CCCCOC(=O)[C@H]1O[C@@]1(C)c1ccc(C)cc1 ZINC000001733583 383930261 /nfs/dbraw/zinc/93/02/61/383930261.db2.gz NCXFPBKPSJBSBJ-HIFRSBDPSA-N 0 0 248.322 2.952 40 30 BFEBRN CSC(=N/N=C/c1ccccc1O)SC ZINC000001729149 383931473 /nfs/dbraw/zinc/93/14/73/383931473.db2.gz UJNVMSNYMSTLMD-YRNVUSSQSA-N 0 0 240.353 2.808 40 30 BFEBRN CC(C)n1nc(C2CCCC2)c(C#N)c1N ZINC000225831191 383953056 /nfs/dbraw/zinc/95/30/56/383953056.db2.gz PCZQJTQJUPABJR-UHFFFAOYSA-N 0 0 218.304 2.575 40 30 BFEBRN CC(C)n1nc(Cc2ccccc2)c(C#N)c1N ZINC000225831291 383953381 /nfs/dbraw/zinc/95/33/81/383953381.db2.gz DKLGOAZFKUSASW-UHFFFAOYSA-N 0 0 240.310 2.509 40 30 BFEBRN O/N=C/C1=C(C#Cc2ccccc2)CCC1 ZINC000013407537 384359192 /nfs/dbraw/zinc/35/91/92/384359192.db2.gz FNGBXIAWJMMZLN-RVDMUPIBSA-N 0 0 211.264 2.979 40 30 BFEBRN C=C(C)CNC(=S)NC1CCCCCC1 ZINC000035082172 384393367 /nfs/dbraw/zinc/39/33/67/384393367.db2.gz IWYLYKLMOWUPHO-UHFFFAOYSA-N 0 0 226.389 2.749 40 30 BFEBRN O/N=C/c1c[nH]c2cc(Br)ccc12 ZINC000083302139 384460381 /nfs/dbraw/zinc/46/03/81/384460381.db2.gz UBSGACBROBZHLR-LFYBBSHMSA-N 0 0 239.072 2.739 40 30 BFEBRN O/N=C1/c2ccccc2-c2ccc(O)cc21 ZINC000016924813 384473501 /nfs/dbraw/zinc/47/35/01/384473501.db2.gz UQUMVFGOCCTDTB-YPKPFQOOSA-N 0 0 211.220 2.599 40 30 BFEBRN CN(C)c1ccc(/C=N\N=C/c2ccco2)cc1 ZINC000016919307 384473685 /nfs/dbraw/zinc/47/36/85/384473685.db2.gz YGENLWYNHAZKMQ-XCMCHEKJSA-N 0 0 241.294 2.799 40 30 BFEBRN CCC/C(=N/O)C(O)(CCC)CCC ZINC000017107528 384480299 /nfs/dbraw/zinc/48/02/99/384480299.db2.gz KWZUUIYYMFQIKC-BENRWUELSA-N 0 0 201.310 2.948 40 30 BFEBRN CC(=O)C1C(C)=Nc2nc3ccccc3n2[C@H]1C ZINC000020672529 384625860 /nfs/dbraw/zinc/62/58/60/384625860.db2.gz GUARUBFYQWFRBJ-VIFPVBQESA-N 0 0 241.294 2.886 40 30 BFEBRN CCCCCCCCC[C@@]1(C)NC(=O)NC1=O ZINC000100301150 384631754 /nfs/dbraw/zinc/63/17/54/384631754.db2.gz UUPOKCDCMNTJLL-CYBMUJFWSA-N 0 0 240.347 2.725 40 30 BFEBRN Cl/N=C1\C=C/C(=N\Cl)C(Cl)=C1 ZINC000101201186 384665859 /nfs/dbraw/zinc/66/58/59/384665859.db2.gz IIGYYCVYWIGCPW-MCIRJAFSSA-N 0 0 209.463 2.869 40 30 BFEBRN CN(C)c1ccc2c(c1)/C(=N\O)c1ccccc1-2 ZINC000102815355 384733391 /nfs/dbraw/zinc/73/33/91/384733391.db2.gz ZLZAYJVZMQRCQQ-NXVVXOECSA-N 0 0 238.290 2.960 40 30 BFEBRN C=CCOc1c(C#N)cccc1OCC ZINC000225289627 384830320 /nfs/dbraw/zinc/83/03/20/384830320.db2.gz HFAPLLGGVAKKCR-UHFFFAOYSA-N 0 0 203.241 2.522 40 30 BFEBRN Nc1ccccc1/N=C\c1cccc([N+](=O)[O-])c1 ZINC000104115622 384800323 /nfs/dbraw/zinc/80/03/23/384800323.db2.gz OOKWLKHNHWCWLL-DHDCSXOGSA-N 0 0 241.250 2.928 40 30 BFEBRN O=C1CCCC2=C1[C@@H](c1ccccc1)/C(=N/O)O2 ZINC000104195299 384811510 /nfs/dbraw/zinc/81/15/10/384811510.db2.gz VHQDEJKTZUTIGP-DKASORFFSA-N 0 0 243.262 2.595 40 30 BFEBRN CCc1c(N)cc(C#N)n1Cc1ccccc1 ZINC000225853812 384812479 /nfs/dbraw/zinc/81/24/79/384812479.db2.gz GOGFMWWRBAFROB-UHFFFAOYSA-N 0 0 225.295 2.553 40 30 BFEBRN N#Cc1cnn(C[C@H]2C[C@H]2c2ccccc2)c1 ZINC000095093963 384908669 /nfs/dbraw/zinc/90/86/69/384908669.db2.gz BVSIYCHIUJLXPR-KGLIPLIRSA-N 0 0 223.279 2.558 40 30 BFEBRN Cc1ccc(NC(=O)C2(C#N)CC2)cc1C ZINC000156833291 384965192 /nfs/dbraw/zinc/96/51/92/384965192.db2.gz IKTAIRANUILLNX-UHFFFAOYSA-N 0 0 214.268 2.546 40 30 BFEBRN CC(C)Oc1ccc(Cl)cc1/C=N/O ZINC000072209104 385064822 /nfs/dbraw/zinc/06/48/22/385064822.db2.gz MSJNZSLDBXTKRW-WUXMJOGZSA-N 0 0 213.664 2.935 40 30 BFEBRN Cc1cc(/C=N/O)cnc1NCc1ccccc1 ZINC000072222319 385110458 /nfs/dbraw/zinc/11/04/58/385110458.db2.gz FBNHZAOBEUBXHL-LICLKQGHSA-N 0 0 241.294 2.810 40 30 BFEBRN FC(F)(F)[C@@H](OC[C@H]1CO1)c1ccccc1 ZINC000095095891 385147603 /nfs/dbraw/zinc/14/76/03/385147603.db2.gz QJSCXIANKHKEAD-ZJUUUORDSA-N 0 0 232.201 2.705 40 30 BFEBRN Cc1cc(C(=O)CC#N)c(C)n1C1CC1 ZINC000085396852 385162381 /nfs/dbraw/zinc/16/23/81/385162381.db2.gz QFHVZSZZTCRHCB-UHFFFAOYSA-N 0 0 202.257 2.536 40 30 BFEBRN Cc1nn(C)c(C)c1/N=C/c1ccccc1 ZINC000408975049 385420602 /nfs/dbraw/zinc/42/06/02/385420602.db2.gz JALYDBTVWTYBAN-NTEUORMPSA-N 0 0 213.284 2.788 40 30 BFEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000100066683 385672241 /nfs/dbraw/zinc/67/22/41/385672241.db2.gz KTEXNACQROZXEV-YZRRBWKSSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN CC[C@@H](C)NC(=S)Nc1ccc(CC#N)cc1 ZINC000225270993 386180217 /nfs/dbraw/zinc/18/02/17/386180217.db2.gz ZENPQEOUVNLANC-SNVBAGLBSA-N 0 0 247.367 2.838 40 30 BFEBRN C=CCOc1c(Cl)cc(F)cc1C=O ZINC000225270584 386181000 /nfs/dbraw/zinc/18/10/00/386181000.db2.gz ZHFUQPQGKKDXEB-UHFFFAOYSA-N 0 0 214.623 2.856 40 30 BFEBRN Cc1cc(C=O)c(C)n1Cc1ccccc1C#N ZINC000226032777 386235581 /nfs/dbraw/zinc/23/55/81/386235581.db2.gz ZBEQGCQWWNXDDC-UHFFFAOYSA-N 0 0 238.290 2.837 40 30 BFEBRN C=CC[C@H]1CC[C@@](CC=C)(C(=O)OCC)C1=O ZINC000001670409 386643541 /nfs/dbraw/zinc/64/35/41/386643541.db2.gz ZGBUVLVLPHQJOR-SMDDNHRTSA-N 0 0 236.311 2.667 40 30 BFEBRN Cc1cc(C)c(N)c(C#Cc2cccc(F)c2)n1 ZINC000003821213 386781022 /nfs/dbraw/zinc/78/10/22/386781022.db2.gz MEDCLNYIYBERKO-UHFFFAOYSA-N 0 0 240.281 2.820 40 30 in-man BFEBRN CCOc1cc(F)c(F)c(F)c1CC#N ZINC000575419785 387031659 /nfs/dbraw/zinc/03/16/59/387031659.db2.gz ZEPHWKOOOZNIFV-UHFFFAOYSA-N 0 0 215.174 2.569 40 30 BFEBRN CC1CC(COc2ccc(C=O)cc2C#N)C1 ZINC000575422576 387037537 /nfs/dbraw/zinc/03/75/37/387037537.db2.gz IANWUBXDSUCUOT-UHFFFAOYSA-N 0 0 229.279 2.796 40 30 BFEBRN C=C(C)C(=O)O[C@H]1C[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]2C1 ZINC000263584123 387380878 /nfs/dbraw/zinc/38/08/78/387380878.db2.gz KFVLPEIMNOGRJP-QWQWKMKNSA-N 0 0 220.312 2.930 40 30 BFEBRN Cc1ccc(C)c(Oc2c(N)cc(C#N)n2C)c1 ZINC000225884845 388344669 /nfs/dbraw/zinc/34/46/69/388344669.db2.gz ABOBANSKRFAHHD-UHFFFAOYSA-N 0 0 241.294 2.888 40 30 BFEBRN N#CC(F)(F)c1nc2ccccc2n1C1CC1 ZINC000252508168 388654375 /nfs/dbraw/zinc/65/43/75/388654375.db2.gz XFCAIGKPHJETAZ-UHFFFAOYSA-N 0 0 233.221 2.987 40 30 BFEBRN CN(Cc1ccccc1)[C@H](C#N)c1ccco1 ZINC000020265533 388762212 /nfs/dbraw/zinc/76/22/12/388762212.db2.gz AAWDQKAWZMXPOE-CYBMUJFWSA-N 0 0 226.279 2.976 40 30 BFEBRN CC(C)(C#N)c1cc(CO)cc(C(C)(C)C#N)c1 ZINC000095931646 388791178 /nfs/dbraw/zinc/79/11/78/388791178.db2.gz PLEAQICJSGOGID-UHFFFAOYSA-N 0 0 242.322 2.781 40 30 BFEBRN CC(C)[C@H](C#N)N1CCC[C@@H](C(F)(F)F)C1 ZINC000225520903 388830472 /nfs/dbraw/zinc/83/04/72/388830472.db2.gz FNGPWPLVMLHACB-ZJUUUORDSA-N 0 0 234.265 2.809 40 30 BFEBRN CCOc1cc(Cl)c(C#N)cc1[N+](=O)[O-] ZINC000225726843 388842100 /nfs/dbraw/zinc/84/21/00/388842100.db2.gz KPGINNGUTPPXBQ-UHFFFAOYSA-N 0 0 226.619 2.519 40 30 BFEBRN N#Cc1cc2ncn(C3CC3)c2cc1Cl ZINC000225727975 388842219 /nfs/dbraw/zinc/84/22/19/388842219.db2.gz HIAXPWPMICOIBI-UHFFFAOYSA-N 0 0 217.659 2.896 40 30 BFEBRN CCc1c(N)cc(C#N)n1Cc1ccccc1C ZINC000225855594 388848363 /nfs/dbraw/zinc/84/83/63/388848363.db2.gz LLQKLNKEHVJKTK-UHFFFAOYSA-N 0 0 239.322 2.861 40 30 BFEBRN CC[C@@](C#N)(C(=O)OC)/C(C)=C\C(C)C ZINC000008652373 171161644 /nfs/dbraw/zinc/16/16/44/171161644.db2.gz XLCORFACLFITSK-UMAGTOLTSA-N 0 0 209.289 2.682 40 30 BFEBRN N#Cc1cc(N)ccc1N1CCc2ccccc2C1 ZINC000020135156 132330229 /nfs/dbraw/zinc/33/02/29/132330229.db2.gz AYKKREIQUNNANZ-UHFFFAOYSA-N 0 0 249.317 2.703 40 30 BFEBRN Cc1nc(N=NC(C)c2ccncc2)sc1C ZINC000409054201 487568481 /nfs/dbraw/zinc/56/84/81/487568481.db2.gz SLMANLNRCRPTTQ-OQLLNIDSSA-N 0 0 246.339 2.991 40 30 BFEBRN C#CCNc1cccc(C(F)(F)F)c1F ZINC000039319945 166193831 /nfs/dbraw/zinc/19/38/31/166193831.db2.gz HTQPEPVAJNRPMF-UHFFFAOYSA-N 0 0 217.165 2.890 40 30 BFEBRN C(=N\N1CCCCCC1)\c1ccc2c(c1)OCO2 ZINC000004896950 166229531 /nfs/dbraw/zinc/22/95/31/166229531.db2.gz GGASDOOVSNFRKJ-GDNBJRDFSA-N 0 0 246.310 2.625 40 30 BFEBRN C=CCNC(=O)/C(C)=C(\C)c1ccc(F)cc1 ZINC000001567556 166361432 /nfs/dbraw/zinc/36/14/32/166361432.db2.gz KLVNOTXOIZUNRN-ZHACJKMWSA-N 0 0 233.286 2.921 40 30 BFEBRN C=CCNC(=O)Oc1cccc2cccnc21 ZINC000003091446 166382811 /nfs/dbraw/zinc/38/28/11/166382811.db2.gz MEZYFDNWDDLADU-UHFFFAOYSA-N 0 0 228.251 2.509 40 30 BFEBRN C=CCNC(=O)[C@@H](CC)Oc1ccc(C)c(C)c1 ZINC000044905016 166384143 /nfs/dbraw/zinc/38/41/43/166384143.db2.gz PRLMWBHWXJSNJM-CQSZACIVSA-N 0 0 247.338 2.763 40 30 BFEBRN C=CCNC(=O)[C@@H](C)Oc1cc(C)cc(C)c1C ZINC000020105653 166384150 /nfs/dbraw/zinc/38/41/50/166384150.db2.gz NNNDJTXHWINGSG-CYBMUJFWSA-N 0 0 247.338 2.681 40 30 BFEBRN C=CCNC(=S)N[C@H]1CCCc2ccccc21 ZINC000006262044 166397196 /nfs/dbraw/zinc/39/71/96/166397196.db2.gz SHQNXVXQMSCHPY-ZDUSSCGKSA-N 0 0 246.379 2.714 40 30 BFEBRN C=CCNC(=S)Nc1ccc(C)cc1C ZINC000005330660 166397552 /nfs/dbraw/zinc/39/75/52/166397552.db2.gz YZMQANLBLAOBSZ-UHFFFAOYSA-N 0 0 220.341 2.776 40 30 BFEBRN C=CCOc1ccc(NN=C(C#N)C#N)cc1 ZINC000104326063 166423100 /nfs/dbraw/zinc/42/31/00/166423100.db2.gz IDYNHRPKSJCWNY-NXVVXOECSA-N 0 0 226.239 2.751 40 30 BFEBRN CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C#N)CC1 ZINC000100006486 166662899 /nfs/dbraw/zinc/66/28/99/166662899.db2.gz KOFJDBKWKCOOLP-PHIMTYICSA-N 0 0 238.331 2.841 40 30 BFEBRN CC(C)Oc1ccccc1C(=O)CC#N ZINC000106679587 167308865 /nfs/dbraw/zinc/30/88/65/167308865.db2.gz OVDUPYVEQFTYLG-UHFFFAOYSA-N 0 0 203.241 2.570 40 30 BFEBRN CCOC(=O)/C(=C\c1ccc(C)cc1)C(C)=O ZINC000005723024 170180484 /nfs/dbraw/zinc/18/04/84/170180484.db2.gz DJAQTUIQHBGIGC-LCYFTJDESA-N 0 0 232.279 2.531 40 30 BFEBRN CCOC(=O)[C@H](C#N)c1ccc(Cl)cc1 ZINC000038534310 170263831 /nfs/dbraw/zinc/26/38/31/170263831.db2.gz NZMYLLIHPJDUNT-SNVBAGLBSA-N 0 0 223.659 2.510 40 30 BFEBRN CCOC(=O)c1ccc(-c2ccc(C#N)cc2)o1 ZINC000215213730 170294899 /nfs/dbraw/zinc/29/48/99/170294899.db2.gz MJEIEKUEKCZSLX-UHFFFAOYSA-N 0 0 241.246 2.995 40 30 BFEBRN CC=C1C(=O)c2ccccc2C(=O)C1OCC ZINC000001580403 170320504 /nfs/dbraw/zinc/32/05/04/170320504.db2.gz CNUOYYIPHHBFCN-UHFFFAOYSA-N 0 0 230.263 2.766 40 30 BFEBRN CC[C@H](C#N)N[C@@H](C)Cc1ccccc1 ZINC000031937853 171219943 /nfs/dbraw/zinc/21/99/43/171219943.db2.gz XSFNXMWYXXKEGX-WCQYABFASA-N 0 0 202.301 2.509 40 30 BFEBRN CC[C@](C#N)(C(=O)OC)/C(C)=C\C(C)C ZINC000006002399 171688886 /nfs/dbraw/zinc/68/88/86/171688886.db2.gz XLCORFACLFITSK-MQGYJPLLSA-N 0 0 209.289 2.682 40 30 BFEBRN CCn1c(C#N)cc(N)c1Cc1ccccc1 ZINC000225851209 172133837 /nfs/dbraw/zinc/13/38/37/172133837.db2.gz UTOHOHQNLSFBFX-UHFFFAOYSA-N 0 0 225.295 2.553 40 30 BFEBRN CO/N=C(\C(=O)c1ccccc1)c1ccccc1 ZINC000001715097 173491695 /nfs/dbraw/zinc/49/16/95/173491695.db2.gz KJMUCDXADVDWBG-PEZBUJJGSA-N 0 0 239.274 2.920 40 30 BFEBRN COc1cc(C(F)(F)F)cc(F)c1C#N ZINC000097447213 174952746 /nfs/dbraw/zinc/95/27/46/174952746.db2.gz UPGLGNRBJPUOBE-UHFFFAOYSA-N 0 0 219.137 2.725 40 30 BFEBRN COc1ccc(/C=N/c2c(C)nn(C)c2C)cc1 ZINC000101536090 175048850 /nfs/dbraw/zinc/04/88/50/175048850.db2.gz JQTMPACLLCKHDZ-OQLLNIDSSA-N 0 0 243.310 2.796 40 30 BFEBRN COc1ccc(/N=C2/SCCCN2C)cc1 ZINC000013111078 175049894 /nfs/dbraw/zinc/04/98/94/175049894.db2.gz CJOCMVALZAKOOD-OUKQBFOZSA-N 0 0 236.340 2.751 40 30 BFEBRN COc1ccc(/N=C(/C)CC(C)=O)cc1 ZINC000100390208 175050050 /nfs/dbraw/zinc/05/00/50/175050050.db2.gz KVXBWNALARBTOX-LCYFTJDESA-N 0 0 205.257 2.767 40 30 BFEBRN COc1ccc(Cl)cc1/C=C/C=N\N(C)C ZINC000008637471 175119367 /nfs/dbraw/zinc/11/93/67/175119367.db2.gz HZBWYAATRDJXJH-VHIXKULTSA-N 0 0 238.718 2.909 40 30 BFEBRN COc1ccc(Cl)cc1/C=C\C=N\N(C)C ZINC000016920181 175119848 /nfs/dbraw/zinc/11/98/48/175119848.db2.gz HZBWYAATRDJXJH-HNQGTOQISA-N 0 0 238.718 2.909 40 30 BFEBRN COc1ccc(OCC2(C#N)CCC2)cc1 ZINC000085390353 175172043 /nfs/dbraw/zinc/17/20/43/175172043.db2.gz NVOQXBWINGNNNB-UHFFFAOYSA-N 0 0 217.268 2.768 40 30 BFEBRN COc1ccc2c(c1)/C(=N/O)CCCC2 ZINC000104368916 175205418 /nfs/dbraw/zinc/20/54/18/175205418.db2.gz MMIAGPZIXNLYII-OUKQBFOZSA-N 0 0 205.257 2.600 40 30 BFEBRN COc1ccccc1-c1ccc(/C=N\O)o1 ZINC000013110434 175308922 /nfs/dbraw/zinc/30/89/22/175308922.db2.gz UHXZYLPOMAITGU-JYRVWZFOSA-N 0 0 217.224 2.763 40 30 BFEBRN COc1ccccc1CN=Nc1ccccn1 ZINC000031667563 175315495 /nfs/dbraw/zinc/31/54/95/175315495.db2.gz ZGQJHVJUJRXACN-GDNBJRDFSA-N 0 0 227.267 2.536 40 30 BFEBRN C[C@@H]1CCCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000096102460 176083528 /nfs/dbraw/zinc/08/35/28/176083528.db2.gz FAPCMGQEOQZPCR-MFKMUULPSA-N 0 0 238.331 2.984 40 30 BFEBRN C[C@H]1O[C@@H](C)CC2=C1C(=O)c1ccccc1C2=O ZINC000001592901 177068063 /nfs/dbraw/zinc/06/80/63/177068063.db2.gz IQCSFOBYTJBFFN-DTWKUNHWSA-N 0 0 242.274 2.560 40 30 BFEBRN CCCCCCCCO[C@H]1C=CS(=O)(=O)C1 ZINC000100848245 520040641 /nfs/dbraw/zinc/04/06/41/520040641.db2.gz BWHTUHWTDRPLAO-LBPRGKRZSA-N 0 0 246.372 2.674 40 30 BFEBRN O=C1c2ccccc2CN1N=Cc1ccccc1 ZINC000256024949 527132607 /nfs/dbraw/zinc/13/26/07/527132607.db2.gz KHKPTTXPJZBPAW-UHFFFAOYSA-N 0 0 236.274 2.677 40 30 BFEBRN CCN1c2ccc(SCC#N)cc2CCC1=O ZINC000218796381 398219893 /nfs/dbraw/zinc/21/98/93/398219893.db2.gz NYEMXYHENMLKQX-UHFFFAOYSA-N 0 0 246.335 2.601 40 30 BFEBRN Cc1cc(OC(F)(F)F)cc([N+](=O)[O-])c1C#N ZINC000016125800 178208818 /nfs/dbraw/zinc/20/88/18/178208818.db2.gz QLSYNHQIVVXFDV-UHFFFAOYSA-N 0 0 246.144 2.674 40 30 BFEBRN CC[C@]1([C@H]2CCCN2C(=O)OC(C)(C)C)CO1 ZINC000072207975 259315105 /nfs/dbraw/zinc/31/51/05/259315105.db2.gz FVSIKEXSQBOLKP-ZWNOBZJWSA-N 0 0 241.331 2.565 40 30 BFEBRN CC[C@@]1([C@@H]2CCCN2C(=O)OC(C)(C)C)CO1 ZINC000072207974 259315345 /nfs/dbraw/zinc/31/53/45/259315345.db2.gz FVSIKEXSQBOLKP-GWCFXTLKSA-N 0 0 241.331 2.565 40 30 BFEBRN CC[C@@]1([C@H]2CCCN2C(=O)OC(C)(C)C)CO1 ZINC000072207976 259315118 /nfs/dbraw/zinc/31/51/18/259315118.db2.gz FVSIKEXSQBOLKP-MFKMUULPSA-N 0 0 241.331 2.565 40 30 BFEBRN Cc1cccc(/C=N/OCCc2ccccc2)n1 ZINC000001681045 342708694 /nfs/dbraw/zinc/70/86/94/342708694.db2.gz MPPVJGPJOIUGCV-FOWTUZBSSA-N 0 0 240.306 2.983 40 30 BFEBRN CCCC/C=C(/C)[C@](C)(C#N)C(=O)OC ZINC000001716510 342710915 /nfs/dbraw/zinc/71/09/15/342710915.db2.gz OJHQJXCNQSAKQM-CUZBXDDWSA-N 0 0 209.289 2.826 40 30 BFEBRN CCCC/C=C(/C)[C@@](C)(C#N)C(=O)OC ZINC000001716508 342710926 /nfs/dbraw/zinc/71/09/26/342710926.db2.gz OJHQJXCNQSAKQM-VPUINMBXSA-N 0 0 209.289 2.826 40 30 BFEBRN C(=N\OCCc1ccccc1)\c1ccccn1 ZINC000004577922 342749397 /nfs/dbraw/zinc/74/93/97/342749397.db2.gz KBIACYAMUCSGOF-VBKFSLOCSA-N 0 0 226.279 2.675 40 30 BFEBRN O=[S@@](ONc1ccccc1)c1ccccc1 ZINC000004791852 342752152 /nfs/dbraw/zinc/75/21/52/342752152.db2.gz RMRDINRQAICTLI-MRXNPFEDSA-N 0 0 233.292 2.753 40 30 BFEBRN O=[N+]([O-])c1ccccc1/C=N\N1CCCCCC1 ZINC000004897040 342754111 /nfs/dbraw/zinc/75/41/11/342754111.db2.gz LNGHPPYFTTXOJP-KAMYIIQDSA-N 0 0 247.298 2.805 40 30 BFEBRN N#Cc1ccc(OC2CCCC2)cc1O ZINC000072219811 259318984 /nfs/dbraw/zinc/31/89/84/259318984.db2.gz VVXADMCQAJMTTM-UHFFFAOYSA-N 0 0 203.241 2.585 40 30 BFEBRN CC[C@@H](C)/C(=N\O)c1cc(C)ccc1O ZINC000005467624 342764438 /nfs/dbraw/zinc/76/44/38/342764438.db2.gz HKFMGQOAQVHCFQ-TWLKNAOBSA-N 0 0 207.273 2.925 40 30 BFEBRN Nc1ccc(C(=O)/C=C/c2ccccc2O)cc1 ZINC000005581549 342766310 /nfs/dbraw/zinc/76/63/10/342766310.db2.gz UEOFDRZQHLTIIF-JXMROGBWSA-N 0 0 239.274 2.871 40 30 BFEBRN Nc1cccc(C(=O)/C=C/c2ccccc2O)c1 ZINC000005581552 342766325 /nfs/dbraw/zinc/76/63/25/342766325.db2.gz OPHLVZKAACFNSN-CMDGGOBGSA-N 0 0 239.274 2.871 40 30 BFEBRN C=CCn1c(=S)sc2c1NC=N[C@@H]2S ZINC000005729324 342769187 /nfs/dbraw/zinc/76/91/87/342769187.db2.gz IVARXRNWUSMIOK-SSDOTTSWSA-N 0 0 243.382 2.656 40 30 BFEBRN N#Cc1ccc(OC(F)F)c(Cl)c1 ZINC000042410893 361997744 /nfs/dbraw/zinc/99/77/44/361997744.db2.gz OWWZSYZATKTMTR-UHFFFAOYSA-N 0 0 203.575 2.813 40 30 BFEBRN C/C(=N\[O-])c1cccc[n+]1Cc1ccc(C)cc1 ZINC000016991096 342918851 /nfs/dbraw/zinc/91/88/51/342918851.db2.gz VMJIOXWAFPSHNM-UHFFFAOYSA-O 0 0 241.314 2.529 40 30 BFEBRN CCCC/N=C/C(Cl)(Cl)C(=O)OCC ZINC000017161922 342921572 /nfs/dbraw/zinc/92/15/72/342921572.db2.gz XMRKEKYCPSNAPK-KPKJPENVSA-N 0 0 240.130 2.594 40 30 BFEBRN CC[C@@H](C)n1c(C#N)cc(N)c1N1CCCC1 ZINC000225864537 398341559 /nfs/dbraw/zinc/34/15/59/398341559.db2.gz SIFDSIIAEUTPMO-SNVBAGLBSA-N 0 0 232.331 2.513 40 30 BFEBRN N#Cc1cnccc1Oc1ccc(F)cc1 ZINC000260349951 323031619 /nfs/dbraw/zinc/03/16/19/323031619.db2.gz YFBDTNUFWOUVMU-UHFFFAOYSA-N 0 0 214.199 2.885 40 30 BFEBRN N#Cc1ccc(C(F)(F)F)c(F)c1F ZINC000002560154 187246290 /nfs/dbraw/zinc/24/62/90/187246290.db2.gz FBNHHKLZBCDJQU-UHFFFAOYSA-N 0 0 207.101 2.855 40 30 BFEBRN CC(C)(C)n1nc(C2CCCC2)c(C#N)c1N ZINC000039954885 343394258 /nfs/dbraw/zinc/39/42/58/343394258.db2.gz MUCSRDDDQXGSJL-UHFFFAOYSA-N 0 0 232.331 2.750 40 30 BFEBRN C#CCOC(=O)Nc1cc(Cl)ccc1C ZINC000004775333 166194489 /nfs/dbraw/zinc/19/44/89/166194489.db2.gz VFRTXLLPFLJJGO-UHFFFAOYSA-N 0 0 223.659 2.830 40 30 BFEBRN O=C1C2=CC=CC=C(C2)C(=O)C2=CC=CC=C1C2 ZINC000068568441 187275159 /nfs/dbraw/zinc/27/51/59/187275159.db2.gz KZGAVZQBBXMVGS-UHFFFAOYSA-N 0 0 236.270 2.764 40 30 BFEBRN C=CCc1cc(C(=O)N2CCCC2)ccc1OC ZINC000014401092 347021817 /nfs/dbraw/zinc/02/18/17/347021817.db2.gz OKCQJAXERRTJKN-UHFFFAOYSA-N 0 0 245.322 2.660 40 30 BFEBRN CN1CCCS/C1=N/c1ccccc1F ZINC000100454388 187290691 /nfs/dbraw/zinc/29/06/91/187290691.db2.gz UNFVPGGLCOIHOH-ACCUITESSA-N 0 0 224.304 2.882 40 30 BFEBRN CCO/C=N\c1[nH]c(SCC)c(C#N)c1C#N ZINC000104058226 187291410 /nfs/dbraw/zinc/29/14/10/187291410.db2.gz AZLMULPLVCXBJG-AUWJEWJLSA-N 0 0 248.311 2.566 40 30 BFEBRN CC(C)Oc1ccc(-c2cc(CC#N)[nH]n2)cc1 ZINC000072220387 344514927 /nfs/dbraw/zinc/51/49/27/344514927.db2.gz MVSNNDOSLCGODD-UHFFFAOYSA-N 0 0 241.294 2.930 40 30 BFEBRN CCc1ccc(-c2cc(CC#N)[nH]n2)cc1 ZINC000072220379 344514954 /nfs/dbraw/zinc/51/49/54/344514954.db2.gz TWNHHDAZIXNMPY-UHFFFAOYSA-N 0 0 211.268 2.705 40 30 BFEBRN CCOc1cccc(-c2cc(CC#N)[nH]n2)c1 ZINC000072220389 344515015 /nfs/dbraw/zinc/51/50/15/344515015.db2.gz SVQDEBUEMYPDCD-UHFFFAOYSA-N 0 0 227.267 2.541 40 30 BFEBRN N#Cc1c(F)ccc(OC(F)(F)F)c1F ZINC000396090143 344599422 /nfs/dbraw/zinc/59/94/22/344599422.db2.gz XAMIXTDSDVULAM-UHFFFAOYSA-N 0 0 223.100 2.735 40 30 BFEBRN CC(=N\O)/C(=N/O)N(c1ccccc1)C(C)(C)C ZINC000006561894 187300028 /nfs/dbraw/zinc/30/00/28/187300028.db2.gz CBIQXHBYRNZKLV-DZKMRSEMSA-N 0 0 249.314 2.929 40 30 BFEBRN CCCCOc1c(N)cc(C#N)n1C(C)C ZINC000225874104 345869034 /nfs/dbraw/zinc/86/90/34/345869034.db2.gz ODJBEWDJEKGZJX-UHFFFAOYSA-N 0 0 221.304 2.702 40 30 BFEBRN C=C1N(C)c2ccc([N+](=O)[O-])cc2C1(C)C ZINC000005138536 187363669 /nfs/dbraw/zinc/36/36/69/187363669.db2.gz WHFGEAVJRDAMNU-UHFFFAOYSA-N 0 0 218.256 2.836 40 30 in-vitro BFEBRN C=CCCC(=O)CC(=O)OCc1ccccc1 ZINC000001615935 187364888 /nfs/dbraw/zinc/36/48/88/187364888.db2.gz PRKFQOVBXGIFTE-UHFFFAOYSA-N 0 0 232.279 2.655 40 30 BFEBRN CCCn1ccc(C#C[Si](C)(C)C)n1 ZINC000216572420 187366136 /nfs/dbraw/zinc/36/61/36/187366136.db2.gz MORCWGVVNCKYAU-UHFFFAOYSA-N 0 0 206.365 2.522 40 30 BFEBRN Cc1cccc(NN=Cc2cccnc2)c1 ZINC000003909712 179120421 /nfs/dbraw/zinc/12/04/21/179120421.db2.gz QMUFGNDAHFSGSW-XNTDXEJSSA-N 0 0 211.268 2.836 40 30 BFEBRN N#CCCOCC#CC[C@H]1C[C@H]2C=C[C@@H]1C2 ZINC000005377131 346614739 /nfs/dbraw/zinc/61/47/39/346614739.db2.gz OSKLPQFHBLIPHR-HZSPNIEDSA-N 0 0 215.296 2.522 40 30 BFEBRN Clc1ccccc1CN/N=C/c1ccc[nH]1 ZINC000008811528 346656133 /nfs/dbraw/zinc/65/61/33/346656133.db2.gz ZFDXKVWUERDBOC-CXUHLZMHSA-N 0 0 233.702 2.792 40 30 BFEBRN Cc1cc(/N=C/c2cc(C)ccc2O)no1 ZINC000000295530 347973718 /nfs/dbraw/zinc/97/37/18/347973718.db2.gz FDUJGCQKXHEKCB-NTUHNPAUSA-N 0 0 216.240 2.748 40 30 BFEBRN CCCC/C(C)=N/NC(=S)SC ZINC000005781932 168586796 /nfs/dbraw/zinc/58/67/96/168586796.db2.gz BYFAQMCIAGQPEC-VQHVLOKHSA-N 0 0 204.364 2.790 40 30 BFEBRN C[Si](C)(C)C#Cc1ccc(C=O)s1 ZINC000169949687 490145537 /nfs/dbraw/zinc/14/55/37/490145537.db2.gz ZQHWKWCIFQDDIJ-UHFFFAOYSA-N 0 0 208.358 2.790 40 30 BFEBRN Cc1csc(/N=C\c2ccc([N+](=O)[O-])o2)n1 ZINC000102881397 179762898 /nfs/dbraw/zinc/76/28/98/179762898.db2.gz OPWJYYKBJLEFLH-WMZJFQQLSA-N 0 0 237.240 2.703 40 30 BFEBRN CC(=O)C/C(=N/C(C)C)[C@@H](C(C)=O)C(C)C ZINC000100218924 191062404 /nfs/dbraw/zinc/06/24/04/191062404.db2.gz QDZUXAAKOJCPBC-NXXVSJRMSA-N 0 0 225.332 2.676 40 30 BFEBRN CC(C)(O)C#CC[C@H]1C[C@@H]2C=C[C@H]1CC2 ZINC000005379428 191121925 /nfs/dbraw/zinc/12/19/25/191121925.db2.gz FDBFQDFYWXKSEH-AGIUHOORSA-N 0 0 204.313 2.753 40 30 BFEBRN Cc1ccc(C)n1-c1ccc([N+](=O)[O-])cc1C#N ZINC000059961059 191134882 /nfs/dbraw/zinc/13/48/82/191134882.db2.gz PIFBRDIAXSWMLC-UHFFFAOYSA-N 0 0 241.250 2.874 40 30 BFEBRN CC(=O)CC(C)=Nc1noc(-c2ccccc2)n1 ZINC000016942859 187588340 /nfs/dbraw/zinc/58/83/40/187588340.db2.gz BGZDEJIAGOIOOW-HJWRWDBZSA-N 0 0 243.266 2.641 40 30 BFEBRN N#CCCCCCOc1cccc(C=O)c1 ZINC000095731834 187672125 /nfs/dbraw/zinc/67/21/25/187672125.db2.gz YNSUXCUKHRLZIL-UHFFFAOYSA-N 0 0 217.268 2.962 40 30 BFEBRN Fc1cccc(NN=Cc2cccnc2)c1 ZINC000006241080 187929636 /nfs/dbraw/zinc/92/96/36/187929636.db2.gz APHXDWQTPLUPHD-OQLLNIDSSA-N 0 0 215.231 2.667 40 30 BFEBRN C=CCOc1cccc(NC(=O)NCCC)c1 ZINC000048955437 353158383 /nfs/dbraw/zinc/15/83/83/353158383.db2.gz NFWYRLPXLNYWDB-UHFFFAOYSA-N 0 0 234.299 2.783 40 30 BFEBRN C=CCOc1cccc(NC(=S)NCC)c1 ZINC000014783832 188051880 /nfs/dbraw/zinc/05/18/80/188051880.db2.gz FMYKPWZIGFMEDH-UHFFFAOYSA-N 0 0 236.340 2.558 40 30 BFEBRN FC(F)(F)[C@H](OC[C@@H]1CO1)c1ccccc1 ZINC000095095890 180890171 /nfs/dbraw/zinc/89/01/71/180890171.db2.gz QJSCXIANKHKEAD-VHSXEESVSA-N 0 0 232.201 2.705 40 30 BFEBRN C=CCOc1cccc(NC(=O)C(F)(F)F)c1 ZINC000216874596 188233522 /nfs/dbraw/zinc/23/35/22/188233522.db2.gz LPDZEGRCKMXCJG-UHFFFAOYSA-N 0 0 245.200 2.752 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@H]12 ZINC000169365397 188251927 /nfs/dbraw/zinc/25/19/27/188251927.db2.gz KTEXNACQROZXEV-ZGCOKLOFSA-N 0 0 248.322 2.762 40 30 BFEBRN CC(C)[C@H]1CC[C@H](C)C[C@H]1OC(=O)CC#N ZINC000003846263 188275734 /nfs/dbraw/zinc/27/57/34/188275734.db2.gz KCZNYQIXVJEFPW-QJPTWQEYSA-N 0 0 223.316 2.904 40 30 BFEBRN C[C@@H]1CC[C@@H]1COc1cccc(C#N)c1 ZINC000096526445 188321537 /nfs/dbraw/zinc/32/15/37/188321537.db2.gz VZDSLOFYZRUPDF-ZYHUDNBSSA-N 0 0 201.269 2.983 40 30 BFEBRN CN(C)c1ccc(/C=N/c2cccnc2)cc1 ZINC000101628029 188322499 /nfs/dbraw/zinc/32/24/99/188322499.db2.gz HLYSNUITDFPICV-MHWRWJLKSA-N 0 0 225.295 2.898 40 30 BFEBRN N#CCCNc1ccc(Cl)cc1[N+](=O)[O-] ZINC000003847557 188336577 /nfs/dbraw/zinc/33/65/77/188336577.db2.gz MTEXBOQYGDTLSI-UHFFFAOYSA-N 0 0 225.635 2.574 40 30 BFEBRN COc1cccc(C(=O)/C=C/c2cccnc2)c1 ZINC000007586942 188337990 /nfs/dbraw/zinc/33/79/90/188337990.db2.gz JATBCOCREUORID-BQYQJAHWSA-N 0 0 239.274 2.986 40 30 BFEBRN CC(C)Cc1c(N)cc(C#N)n1C(C)C ZINC000225851650 188357643 /nfs/dbraw/zinc/35/76/43/188357643.db2.gz WTVASPVIXDPJAO-UHFFFAOYSA-N 0 0 205.305 2.721 40 30 BFEBRN N#CCC(=O)c1cccn1-c1ccccc1F ZINC000085396822 181034807 /nfs/dbraw/zinc/03/48/07/181034807.db2.gz ILMHVDOOYNNEDR-UHFFFAOYSA-N 0 0 228.226 2.713 40 30 BFEBRN N#CCC(=O)c1cccc(OC(F)(F)F)c1 ZINC000016159903 181034820 /nfs/dbraw/zinc/03/48/20/181034820.db2.gz KPMFINNCXQBIPM-UHFFFAOYSA-N 0 0 229.157 2.682 40 30 BFEBRN CCOc1ccccc1NC(C)(C)C#N ZINC000000112037 363284811 /nfs/dbraw/zinc/28/48/11/363284811.db2.gz ONQFZXZWFVGROB-UHFFFAOYSA-N 0 0 204.273 2.799 40 30 BFEBRN N#C[C@@H](CO)Cc1ccc(Cl)c(Cl)c1 ZINC000063064110 181054747 /nfs/dbraw/zinc/05/47/47/181054747.db2.gz SOGAJWRMOSSKRZ-QMMMGPOBSA-N 0 0 230.094 2.668 40 30 BFEBRN N#C[C@@H]1OC1(c1ccccc1)c1ccccc1 ZINC000004280457 181061653 /nfs/dbraw/zinc/06/16/53/181061653.db2.gz OCTGGDPNHOTSIG-AWEZNQCLSA-N 0 0 221.259 2.853 40 30 BFEBRN N#Cc1c(N)onc1Cc1cccc2ccccc21 ZINC000225849645 181072610 /nfs/dbraw/zinc/07/26/10/181072610.db2.gz KQQIXVBXXGVCMA-UHFFFAOYSA-N 0 0 249.273 2.872 40 30 BFEBRN N#Cc1c(N)oc2c(c1=S)CCCCC2 ZINC000016138127 181078328 /nfs/dbraw/zinc/07/83/28/181078328.db2.gz LBFLAWRPZXZZLA-UHFFFAOYSA-N 0 0 220.297 2.732 40 30 BFEBRN N#Cc1cc(C=O)cn1C1CCCCC1 ZINC000225299078 181085141 /nfs/dbraw/zinc/08/51/41/181085141.db2.gz BWUQJZYBKGPKFG-UHFFFAOYSA-N 0 0 202.257 2.677 40 30 BFEBRN N#Cc1ccc(-c2ccc(OCCO)cc2)cc1 ZINC000019075567 181095451 /nfs/dbraw/zinc/09/54/51/181095451.db2.gz UBKICSCGCBTPCC-UHFFFAOYSA-N 0 0 239.274 2.596 40 30 BFEBRN N#Cc1ccc(NCc2ccco2)c([N+](=O)[O-])c1 ZINC000035121197 181123466 /nfs/dbraw/zinc/12/34/66/181123466.db2.gz FBAVDJWEXZNPID-UHFFFAOYSA-N 0 0 243.222 2.672 40 30 BFEBRN N#Cc1ccc2nc3c(nc2c1)[C@H]1CC[C@@H]3C1 ZINC000217623290 181133144 /nfs/dbraw/zinc/13/31/44/181133144.db2.gz BMAGCBRVXMSIOK-ZJUUUORDSA-N 0 0 221.263 2.866 40 30 BFEBRN N#Cc1ccccc1CNCc1cccs1 ZINC000019349554 181145900 /nfs/dbraw/zinc/14/59/00/181145900.db2.gz XXWJDDIXHMDHGN-UHFFFAOYSA-N 0 0 228.320 2.910 40 30 BFEBRN C=CCc1cc2c(cc1OC(C)C)OCO2 ZINC000001652140 355910207 /nfs/dbraw/zinc/91/02/07/355910207.db2.gz IYDBHLBDGJBBAO-UHFFFAOYSA-N 0 0 220.268 2.931 40 30 BFEBRN C=CCOC(=O)[C@@H]1CC(C)=C[C@@H](C)[C@H]1C ZINC000001677160 191944063 /nfs/dbraw/zinc/94/40/63/191944063.db2.gz FRKAESKGYSBYQG-IJLUTSLNSA-N 0 0 208.301 2.954 40 30 BFEBRN O=C1CCCC2=C1C=C1CCCC[C@@H]1O2 ZINC000026897632 363547252 /nfs/dbraw/zinc/54/72/52/363547252.db2.gz TVBFEHXFAVPELO-LBPRGKRZSA-N 0 0 204.269 2.893 40 30 BFEBRN N#CCCCC(=O)c1ccc(Cl)nc1 ZINC000002392726 359638865 /nfs/dbraw/zinc/63/88/65/359638865.db2.gz GWNMICHZVVHYDR-UHFFFAOYSA-N 0 0 208.648 2.612 40 30 BFEBRN C=CCNC(=S)Nc1ccc(N(C)C)cc1 ZINC000005549648 360493161 /nfs/dbraw/zinc/49/31/61/360493161.db2.gz GPVHHIJERGQLKI-UHFFFAOYSA-N 0 0 235.356 2.636 40 30 BFEBRN C=CCSc1nnc(C)n1-c1ccccc1 ZINC000004354846 368311787 /nfs/dbraw/zinc/31/17/87/368311787.db2.gz BFVRZHBLPMGCMT-UHFFFAOYSA-N 0 0 231.324 2.854 40 30 BFEBRN COc1cccc(C(=O)/C=C/c2ccncc2)c1 ZINC000164423337 368412514 /nfs/dbraw/zinc/41/25/14/368412514.db2.gz OJAFYMRJTHAVAI-AATRIKPKSA-N 0 0 239.274 2.986 40 30 BFEBRN COc1ccc(NC=C2CCCC2=O)c(OC)c1 ZINC000109619934 368411320 /nfs/dbraw/zinc/41/13/20/368411320.db2.gz RUSGZEBGBROMBO-KTKRTIGZSA-N 0 0 247.294 2.753 40 30 BFEBRN CC(C)(C)c1ncc(C#N)c(-c2ccco2)n1 ZINC000096310691 371460028 /nfs/dbraw/zinc/46/00/28/371460028.db2.gz MEVMQPVNHLXKTC-UHFFFAOYSA-N 0 0 227.267 2.906 40 30 BFEBRN O/N=C1\CCCCCC[C@@H]1n1ccnc1 ZINC000016546013 181827848 /nfs/dbraw/zinc/82/78/48/181827848.db2.gz UGVDLFWLDHTMRZ-CDDSVFCYSA-N 0 0 207.277 2.609 40 30 BFEBRN O=C(/C=C/Cl)c1ccc([N+](=O)[O-])cc1 ZINC000002018661 181834559 /nfs/dbraw/zinc/83/45/59/181834559.db2.gz ADRDHEFLWUEGCY-AATRIKPKSA-N 0 0 211.604 2.530 40 30 BFEBRN N#Cc1c(N)n(-c2ccccc2)nc1C1CCC1 ZINC000039954829 373070013 /nfs/dbraw/zinc/07/00/13/373070013.db2.gz JOSMBHGDRNODBJ-UHFFFAOYSA-N 0 0 238.294 2.594 40 30 BFEBRN C=CCOc1ccc(NC(=O)NCCC)cc1 ZINC000225773756 205498825 /nfs/dbraw/zinc/49/88/25/205498825.db2.gz YHACUSRZVOTHHH-UHFFFAOYSA-N 0 0 234.299 2.783 40 30 BFEBRN Cc1c(C)n(CC(C)(C)C)c(N)c1C#N ZINC000040494794 373324098 /nfs/dbraw/zinc/32/40/98/373324098.db2.gz IOOISOHFKKBZKF-UHFFFAOYSA-N 0 0 205.305 2.605 40 30 BFEBRN O=C1C(=Cc2ccco2)C(=O)[C@@H]2CCCC[C@@H]12 ZINC000102921284 182713385 /nfs/dbraw/zinc/71/33/85/182713385.db2.gz IVEWSCQJZRUAHP-GHMZBOCLSA-N 0 0 230.263 2.621 40 30 BFEBRN O=C[C@@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000071621230 182856929 /nfs/dbraw/zinc/85/69/29/182856929.db2.gz NLMMXUBXFPXMCD-WCBMZHEXSA-N 0 0 225.085 2.752 40 30 BFEBRN CCCCOc1c(N)cc(C#N)n1CCC ZINC000225874081 168915948 /nfs/dbraw/zinc/91/59/48/168915948.db2.gz AIRHOBHIIUSEEY-UHFFFAOYSA-N 0 0 221.304 2.531 40 30 BFEBRN O=[S@](ONc1ccccc1)c1ccccc1 ZINC000017300878 182967618 /nfs/dbraw/zinc/96/76/18/182967618.db2.gz RMRDINRQAICTLI-INIZCTEOSA-N 0 0 233.292 2.753 40 30 BFEBRN OC[C@@]1(c2ccccc2)O[C@H]1c1ccccc1 ZINC000001659993 183135793 /nfs/dbraw/zinc/13/57/93/183135793.db2.gz ZEVYUFMALOLWIC-GJZGRUSLSA-N 0 0 226.275 2.646 40 30 BFEBRN Oc1ccc(/N=C\c2ccccc2O)cc1 ZINC000104035069 183267086 /nfs/dbraw/zinc/26/70/86/183267086.db2.gz POLJRSQMPKDDIY-ZROIWOOFSA-N 0 0 213.236 2.848 40 30 BFEBRN Oc1ccc(/C=N\C2CCCCC2)cc1O ZINC000100252253 183267202 /nfs/dbraw/zinc/26/72/02/183267202.db2.gz RJKRDUVENAOPLL-ZROIWOOFSA-N 0 0 219.284 2.849 40 30 BFEBRN c1cc2[nH]c3c(c2c(OC[C@H]2CO2)c1)CCCC3 ZINC000065748319 183358072 /nfs/dbraw/zinc/35/80/72/183358072.db2.gz CVDBWNJRBIYYOX-SNVBAGLBSA-N 0 0 243.306 2.824 40 30 in-vitro BFEBRN CCCOc1ccc(/C=N\O)cc1Cl ZINC000100250162 169316217 /nfs/dbraw/zinc/31/62/17/169316217.db2.gz MDZFWRZRNLXUPA-GHXNOFRVSA-N 0 0 213.664 2.937 40 30 BFEBRN CC(C)(CO)CN=Nc1nc2ccccc2s1 ZINC000000336996 383855869 /nfs/dbraw/zinc/85/58/69/383855869.db2.gz PDWCAZZDSICVEE-NTUHNPAUSA-N 0 0 249.339 2.713 40 30 BFEBRN CCC/C=C(/C)[C@@](C)(C#N)C(=O)OCC ZINC000001716491 383927396 /nfs/dbraw/zinc/92/73/96/383927396.db2.gz AWYSUBWNOACNNC-VPUINMBXSA-N 0 0 209.289 2.826 40 30 BFEBRN CC/C=C(\C)[C@](C#N)(CC)C(=O)OCC ZINC000001714001 383929144 /nfs/dbraw/zinc/92/91/44/383929144.db2.gz WGRSGSSXYRCXSF-ZJNQMXKESA-N 0 0 209.289 2.826 40 30 BFEBRN C=CCOc1nc2c(C)cccc2cc1/C=N/O ZINC000036624772 383903083 /nfs/dbraw/zinc/90/30/83/383903083.db2.gz YGUUCHLRTNKZRF-OQLLNIDSSA-N 0 0 242.278 2.916 40 30 BFEBRN CC(C)Cn1nc(C2CCCC2)c(C#N)c1N ZINC000225834220 383966396 /nfs/dbraw/zinc/96/63/96/383966396.db2.gz DSGSZGKZFWHDFQ-UHFFFAOYSA-N 0 0 232.331 2.651 40 30 BFEBRN C=CCOC(=O)c1ccc(-c2ccc(N)cc2)o1 ZINC000073640325 384029486 /nfs/dbraw/zinc/02/94/86/384029486.db2.gz MYRHAVWOQCXOLM-UHFFFAOYSA-N 0 0 243.262 2.872 40 30 BFEBRN O/N=C1/C[C@@H](c2ccccc2)Cc2ccncc21 ZINC000004701639 384077421 /nfs/dbraw/zinc/07/74/21/384077421.db2.gz IASQGCORANDLOA-PERWBAPNSA-N 0 0 238.290 2.990 40 30 BFEBRN C[C@@H](N)C(C#N)=NNc1ccccc1Cl ZINC000005532672 384118185 /nfs/dbraw/zinc/11/81/85/384118185.db2.gz SDTSNYVMCFDKPY-LPUPQANFSA-N 0 0 222.679 2.663 40 30 BFEBRN Cc1ccc(C)c(/N=C2/NC(=O)[C@H](C)S2)c1 ZINC000005375611 384111724 /nfs/dbraw/zinc/11/17/24/384111724.db2.gz NITXIIQQGSQGNP-VIFPVBQESA-N 0 0 234.324 2.542 40 30 BFEBRN CSC(=S)N/N=C(\C)c1cccs1 ZINC000005410394 384115726 /nfs/dbraw/zinc/11/57/26/384115726.db2.gz RELVETABMLPGIV-RMKNXTFCSA-N 0 0 230.383 2.710 40 30 BFEBRN O=CCc1cc(C(F)(F)F)ccc1F ZINC000079387237 384130437 /nfs/dbraw/zinc/13/04/37/384130437.db2.gz AHUVXAPKCCHLLA-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN Cc1cccc(/N=C2/NC(=O)[C@H](C)S2)c1C ZINC000008415217 384200947 /nfs/dbraw/zinc/20/09/47/384200947.db2.gz VVJOJUJPISNKSR-VIFPVBQESA-N 0 0 234.324 2.542 40 30 BFEBRN O=C1CCCCC1=CNc1ccccc1O ZINC000101454105 384403204 /nfs/dbraw/zinc/40/32/04/384403204.db2.gz NWRBFXFGJQJMCZ-KTKRTIGZSA-N 0 0 217.268 2.831 40 30 BFEBRN CCc1cc(C#N)n(Cc2ccccc2)c1 ZINC000078405026 384444050 /nfs/dbraw/zinc/44/40/50/384444050.db2.gz ADDYTSATWCQECB-UHFFFAOYSA-N 0 0 210.280 2.970 40 30 BFEBRN CCCCOC1=CC(=O)c2ccccc2C1=O ZINC000016639072 384462333 /nfs/dbraw/zinc/46/23/33/384462333.db2.gz BATAHUJPPGPXIN-UHFFFAOYSA-N 0 0 230.263 2.766 40 30 BFEBRN CCOc1ccc(Br)cc1/C=N\O ZINC000100221986 384623519 /nfs/dbraw/zinc/62/35/19/384623519.db2.gz OHTNAXRFUOZZOB-WDZFZDKYSA-N 0 0 244.088 2.656 40 30 BFEBRN O=C1C=C/C(=N/c2ccc(O)c3ccccc23)O1 ZINC000104095668 384799017 /nfs/dbraw/zinc/79/90/17/384799017.db2.gz GGQULYPIZGUDIZ-SQFISAMPSA-N 0 0 239.230 2.688 40 30 BFEBRN O=C1CCCC2=C1[C@H](c1ccccc1)/C(=N/O)O2 ZINC000104195304 384810196 /nfs/dbraw/zinc/81/01/96/384810196.db2.gz VHQDEJKTZUTIGP-VCHHOEMESA-N 0 0 243.262 2.595 40 30 BFEBRN Cl/N=C1\C=C(Cl)C=C\C1=N\Cl ZINC000104224435 384812871 /nfs/dbraw/zinc/81/28/71/384812871.db2.gz BVGZZKCRZBKROR-JZKFVHIFSA-N 0 0 209.463 2.869 40 30 BFEBRN COC(=O)c1ccc(OCC2(C#N)CCC2)cc1 ZINC000085390383 384942525 /nfs/dbraw/zinc/94/25/25/384942525.db2.gz XREBJDVDZMDRRH-UHFFFAOYSA-N 0 0 245.278 2.546 40 30 BFEBRN Cc1cccc(C)c1NC(=O)C1(C#N)CC1 ZINC000156831361 384972354 /nfs/dbraw/zinc/97/23/54/384972354.db2.gz MLZWPTIVBBTEOV-UHFFFAOYSA-N 0 0 214.268 2.546 40 30 BFEBRN FC(F)(F)c1ccc(COC[C@@H]2CO2)cc1 ZINC000095096167 385189107 /nfs/dbraw/zinc/18/91/07/385189107.db2.gz SCFAYXHXUBBHOS-SNVBAGLBSA-N 0 0 232.201 2.621 40 30 BFEBRN C#Cc1cc2c(o1)CCN(C(=O)OC(C)(C)C)C2 ZINC000096509844 385246664 /nfs/dbraw/zinc/24/66/64/385246664.db2.gz RASWIRPCBKXSKK-UHFFFAOYSA-N 0 0 247.294 2.554 40 30 BFEBRN C=CCOc1cc(Cl)sc1C(=O)OC ZINC000096510897 385248716 /nfs/dbraw/zinc/24/87/16/385248716.db2.gz AVEBBMDCNWDSML-UHFFFAOYSA-N 0 0 232.688 2.753 40 30 BFEBRN C=CCOc1cccc(/C=C2/C(=O)ON=C2C)c1 ZINC000409081309 385470755 /nfs/dbraw/zinc/47/07/55/385470755.db2.gz HAWPSHCLYOYINV-UKTHLTGXSA-N 0 0 243.262 2.568 40 30 BFEBRN CC(C)(C)C(=O)C=CNc1cccc(O)c1 ZINC000409104541 385475744 /nfs/dbraw/zinc/47/57/44/385475744.db2.gz JQKSAPVSNFVOSD-BQYQJAHWSA-N 0 0 219.284 2.933 40 30 BFEBRN O=C[C@H]1C[C@H]1c1ccccc1Br ZINC000075422304 385493427 /nfs/dbraw/zinc/49/34/27/385493427.db2.gz QPUOVWMSNKRPBF-VXNVDRBHSA-N 0 0 225.085 2.752 40 30 BFEBRN C[C@H]1CCCN(c2ccc(C#N)cc2)C1 ZINC000019867443 386466726 /nfs/dbraw/zinc/46/67/26/386466726.db2.gz YXAAHKGWBHYHLG-NSHDSACASA-N 0 0 200.285 2.795 40 30 BFEBRN Cc1n[nH]c(C)c1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000059415848 386480001 /nfs/dbraw/zinc/48/00/01/386480001.db2.gz XAUVEQHVOLIHMD-NTUHNPAUSA-N 0 0 244.254 2.685 40 30 BFEBRN C=C1OC(=O)O[C@@]1(C)CCc1ccco1 ZINC000001235115 386633848 /nfs/dbraw/zinc/63/38/48/386633848.db2.gz ILMWWGHWJGRLHO-NSHDSACASA-N 0 0 208.213 2.651 40 30 BFEBRN C=CCOC(=O)C[C@H](O)/C(=C\CCC)CC ZINC000001696893 386643196 /nfs/dbraw/zinc/64/31/96/386643196.db2.gz RHAXPQPOCPMQGW-KGTBHZDVSA-N 0 0 226.316 2.603 40 30 BFEBRN C=C(C)CNC(=O)[C@H]1CC(C)=C[C@H](C)[C@H]1C ZINC000004801798 386785527 /nfs/dbraw/zinc/78/55/27/386785527.db2.gz PJHLTAMDZJWCNG-XQQFMLRXSA-N 0 0 221.344 2.917 40 30 BFEBRN Cc1cc(C#N)c(C)n1-c1ccc(C#N)cc1 ZINC000223713964 387131536 /nfs/dbraw/zinc/13/15/36/387131536.db2.gz HARXFFMMVBMRDG-UHFFFAOYSA-N 0 0 221.263 2.838 40 30 BFEBRN CCCCCCC[C@H]1OCC2=C1C(=O)OC2 ZINC000100156904 387471488 /nfs/dbraw/zinc/47/14/88/387471488.db2.gz RZJOQWGCSRXCLA-LLVKDONJSA-N 0 0 224.300 2.599 40 30 biogenic,in-vitro BFEBRN CCCCCCC[C@@H]1OCC2=C1C(=O)OC2 ZINC000100156905 387471928 /nfs/dbraw/zinc/47/19/28/387471928.db2.gz RZJOQWGCSRXCLA-NSHDSACASA-N 0 0 224.300 2.599 40 30 biogenic,in-vitro BFEBRN Cc1ccc(F)c2c(OCC#N)ccnc12 ZINC000064874861 388671839 /nfs/dbraw/zinc/67/18/39/388671839.db2.gz GVAALFOGTFNDRM-UHFFFAOYSA-N 0 0 216.215 2.585 40 30 BFEBRN COc1c(C)cc(Br)c(C)c1C#N ZINC000057339717 388622228 /nfs/dbraw/zinc/62/22/28/388622228.db2.gz CSNFMKNGTIMTJD-UHFFFAOYSA-N 0 0 240.100 2.946 40 30 BFEBRN CC(C)CCNc1ccc(N)cc1C#N ZINC000020135132 388755761 /nfs/dbraw/zinc/75/57/61/388755761.db2.gz VBAPNLPJUJDNIS-UHFFFAOYSA-N 0 0 203.289 2.598 40 30 BFEBRN C[C@@H]1C[C@H](C)CN(c2ccc(C#N)cc2N)C1 ZINC000035674209 132268653 /nfs/dbraw/zinc/26/86/53/132268653.db2.gz DYVGLWZQBQRNRH-PHIMTYICSA-N 0 0 229.327 2.623 40 30 BFEBRN C[C@H]1C[C@H](C)CN(c2ccc(C#N)cc2N)C1 ZINC000035674210 132268797 /nfs/dbraw/zinc/26/87/97/132268797.db2.gz DYVGLWZQBQRNRH-QWRGUYRKSA-N 0 0 229.327 2.623 40 30 BFEBRN C[C@H]1CCCCN1c1ccc(C#N)cc1[N+](=O)[O-] ZINC000022124316 132285494 /nfs/dbraw/zinc/28/54/94/132285494.db2.gz SVDVXYBPUPYGPS-JTQLQIEISA-N 0 0 245.282 2.845 40 30 BFEBRN CNc1ccc(N2CCCC[C@H]2C)c(C#N)c1 ZINC000226280078 132291312 /nfs/dbraw/zinc/29/13/12/132291312.db2.gz VKLUZZIDNNXGHJ-LLVKDONJSA-N 0 0 229.327 2.979 40 30 BFEBRN CC(=O)C1=CN(C)c2ccccc2S1 ZINC000001583515 132314272 /nfs/dbraw/zinc/31/42/72/132314272.db2.gz WFTAGGLAWSTHDP-UHFFFAOYSA-N 0 0 205.282 2.659 40 30 BFEBRN Cc1nc(C2CCC2)nn1CC1(C#N)CCC1 ZINC000333524012 134115797 /nfs/dbraw/zinc/11/57/97/134115797.db2.gz LCTXGWXXTNYIMC-UHFFFAOYSA-N 0 0 230.315 2.548 40 30 BFEBRN C#CCOC(=O)c1ccc(-n2cccc2)c(C)c1 ZINC000226244702 166195132 /nfs/dbraw/zinc/19/51/32/166195132.db2.gz JXLXPRZHLJXUAF-UHFFFAOYSA-N 0 0 239.274 2.576 40 30 BFEBRN C#CCO[C@@H](C)n1cccc1-c1ccco1 ZINC000006183091 166196561 /nfs/dbraw/zinc/19/65/61/166196561.db2.gz BEVHJNGIRANNTF-NSHDSACASA-N 0 0 215.252 2.916 40 30 BFEBRN C(=N/c1ccccn1)\c1ccc2c(c1)OCO2 ZINC000001557535 166229728 /nfs/dbraw/zinc/22/97/28/166229728.db2.gz NWIWCBIZIZOGSA-OVCLIPMQSA-N 0 0 226.235 2.561 40 30 BFEBRN C=CCCOC(=O)c1cn(C)c2ccccc12 ZINC000035973669 166266774 /nfs/dbraw/zinc/26/67/74/166266774.db2.gz FGROZLLHXKXHRN-UHFFFAOYSA-N 0 0 229.279 2.911 40 30 BFEBRN C=CCNC(=O)CCSCc1ccccc1 ZINC000007685579 166363794 /nfs/dbraw/zinc/36/37/94/166363794.db2.gz UAYNQLKMJOIPPA-UHFFFAOYSA-N 0 0 235.352 2.612 40 30 BFEBRN C=CCNC(=S)Nc1cc(C)c(Cl)cn1 ZINC000223918986 166396595 /nfs/dbraw/zinc/39/65/95/166396595.db2.gz LBYIUHNYAWYJBU-UHFFFAOYSA-N 0 0 241.747 2.516 40 30 BFEBRN C=CCNc1ncnc(Cl)c1-n1cccc1 ZINC000217468279 166410785 /nfs/dbraw/zinc/41/07/85/166410785.db2.gz FVSZHFURINIDFM-UHFFFAOYSA-N 0 0 234.690 2.519 40 30 BFEBRN C=CCOC(=O)C[C@H](O)/C(=C/CCC)CC ZINC000001696892 166412113 /nfs/dbraw/zinc/41/21/13/166412113.db2.gz RHAXPQPOCPMQGW-OBIHZWKSSA-N 0 0 226.316 2.603 40 30 BFEBRN CC(C)(C)N=Cc1n[nH]nc1-c1ccccc1 ZINC000005292510 166517023 /nfs/dbraw/zinc/51/70/23/166517023.db2.gz MZMXMWNOJDJCJS-NTEUORMPSA-N 0 0 228.299 2.689 40 30 BFEBRN CC(C)(C)NC(=S)Nc1ccc(CC#N)cc1 ZINC000225274529 166630416 /nfs/dbraw/zinc/63/04/16/166630416.db2.gz FJQMJLZPRJWKDH-UHFFFAOYSA-N 0 0 247.367 2.838 40 30 BFEBRN CCC(=O)/C=C\c1ccc(N(C)C)cc1 ZINC000017104715 168196524 /nfs/dbraw/zinc/19/65/24/168196524.db2.gz CLEHEFDSYKVXJQ-YFHOEESVSA-N 0 0 203.285 2.745 40 30 BFEBRN CCc1c(N)cc(C#N)n1Cc1ccc(C)cc1 ZINC000225856161 171744378 /nfs/dbraw/zinc/74/43/78/171744378.db2.gz JFYYHMRYMVMZTI-UHFFFAOYSA-N 0 0 239.322 2.861 40 30 BFEBRN CCc1ccc(C2(C#N)CC(OC)(OC)C2)cc1 ZINC000096509069 171789765 /nfs/dbraw/zinc/78/97/65/171789765.db2.gz QIKQFOAIJJJBKE-UHFFFAOYSA-N 0 0 245.322 2.793 40 30 BFEBRN CCn1c(C#N)cc(N)c1Cc1ccc(C)cc1 ZINC000225851231 172133066 /nfs/dbraw/zinc/13/30/66/172133066.db2.gz AFAQAQQQVYDUBY-UHFFFAOYSA-N 0 0 239.322 2.861 40 30 BFEBRN CCn1c2ccc(Cl)cc2nc1CC#N ZINC000071744338 172142850 /nfs/dbraw/zinc/14/28/50/172142850.db2.gz MRKUZBOIXXXRSR-UHFFFAOYSA-N 0 0 219.675 2.776 40 30 BFEBRN CN(C)C(=O)c1cc(Cl)c(C#N)c(Cl)c1 ZINC000059842980 172387142 /nfs/dbraw/zinc/38/71/42/172387142.db2.gz GYXPJYRNDRQCCN-UHFFFAOYSA-N 0 0 243.093 2.567 40 30 BFEBRN COc1cc(C#N)ccc1OCCCCC#N ZINC000042220363 174944081 /nfs/dbraw/zinc/94/40/81/174944081.db2.gz HAABYJBUZVANIO-UHFFFAOYSA-N 0 0 230.267 2.640 40 30 BFEBRN COc1ccc(C(=O)C#Cc2ccccc2)cc1 ZINC000015780391 175053143 /nfs/dbraw/zinc/05/31/43/175053143.db2.gz DDJSNTJBCFBIQV-UHFFFAOYSA-N 0 0 236.270 2.930 40 30 BFEBRN COc1ccc(Cl)cc1/C=C\C=N/N(C)C ZINC000016920176 175119809 /nfs/dbraw/zinc/11/98/09/175119809.db2.gz HZBWYAATRDJXJH-UJTDRFSISA-N 0 0 238.718 2.909 40 30 BFEBRN COc1ccc([C@@H]2C[C@H]2/C(C)=N\O)cc1 ZINC000005382202 175185655 /nfs/dbraw/zinc/18/56/55/175185655.db2.gz ZGVGXXXPBAOTHH-JTXXYJNRSA-N 0 0 205.257 2.649 40 30 BFEBRN COc1ccc([C@H](O)C#Cc2ccccc2)cc1 ZINC000001410819 175193438 /nfs/dbraw/zinc/19/34/38/175193438.db2.gz QSHXNMCFQNGRGO-MRXNPFEDSA-N 0 0 238.286 2.780 40 30 BFEBRN COc1ccc2nc(SC)c(C#N)cc2c1 ZINC000000422036 175228187 /nfs/dbraw/zinc/22/81/87/175228187.db2.gz MPKJCCPRINSWJR-UHFFFAOYSA-N 0 0 230.292 2.837 40 30 BFEBRN COc1ccccc1CN=Nc1ccccn1 ZINC000005330273 175315451 /nfs/dbraw/zinc/31/54/51/175315451.db2.gz ZGQJHVJUJRXACN-XNTDXEJSSA-N 0 0 227.267 2.536 40 30 BFEBRN COc1ccccc1/C=N\N=C/c1ccco1 ZINC000008637352 175315790 /nfs/dbraw/zinc/31/57/90/175315790.db2.gz FJUGALZOMBNFCB-TYPNBTCFSA-N 0 0 228.251 2.741 40 30 BFEBRN COc1ccccc1/C=N\c1ccccn1 ZINC000104205296 175315820 /nfs/dbraw/zinc/31/58/20/175315820.db2.gz DYJUEROOFOFUTD-GDNBJRDFSA-N 0 0 212.252 2.841 40 30 BFEBRN CSC(N=NC(C)C)=NCc1ccccc1 ZINC000006186070 175440932 /nfs/dbraw/zinc/44/09/32/175440932.db2.gz DFJMSPOMANZYKT-UHFFFAOYSA-N 0 0 235.356 2.891 40 30 BFEBRN C[C@@H]1CCc2nc(SCC#N)c(C#N)cc2C1 ZINC000039326314 176240163 /nfs/dbraw/zinc/24/01/63/176240163.db2.gz GLSJWZPAOVMJBJ-SECBINFHSA-N 0 0 243.335 2.694 40 30 BFEBRN C[C@]1(Cc2ccccc2)CCCC(C=O)=C1O ZINC000031938444 177465033 /nfs/dbraw/zinc/46/50/33/177465033.db2.gz FBALOPTZGWJSJE-UKRRQHHQSA-N 0 0 230.307 2.804 40 30 BFEBRN CCCCCCCC(OC)(OC)OC ZINC000059246384 323099553 /nfs/dbraw/zinc/09/95/53/323099553.db2.gz SAEZBIIRXDZCAB-UHFFFAOYSA-N 0 0 204.310 2.940 40 30 BFEBRN CCCn1c(C#N)cc(N)c1N1CCC[C@H](C)C1 ZINC000260825803 323128432 /nfs/dbraw/zinc/12/84/32/323128432.db2.gz DLKYPWLTVNOFGS-NSHDSACASA-N 0 0 246.358 2.588 40 30 BFEBRN CO/N=C(/C(=O)c1ccccc1)c1ccccc1 ZINC000008627816 491087225 /nfs/dbraw/zinc/08/72/25/491087225.db2.gz KJMUCDXADVDWBG-JQIJEIRASA-N 0 0 239.274 2.920 40 30 BFEBRN CC(=O)[C@H](C#N)Cc1ccc(Cl)cc1F ZINC000228981149 518211279 /nfs/dbraw/zinc/21/12/79/518211279.db2.gz CHQCEXVEPLNVRR-VIFPVBQESA-N 0 0 225.650 2.750 40 30 BFEBRN COc1ccc(F)c(CCC=O)c1Cl ZINC000199557558 524272115 /nfs/dbraw/zinc/27/21/15/524272115.db2.gz KQUXQAWYVLJCCW-UHFFFAOYSA-N 0 0 216.639 2.619 40 30 BFEBRN Cc1cccc2c(/C(Cl)=N/O)c[nH]c21 ZINC000228915117 524920740 /nfs/dbraw/zinc/92/07/40/524920740.db2.gz CNMNNOWDFUXOJH-RAXLEYEMSA-N 0 0 208.648 2.851 40 30 BFEBRN O=CCCc1c(F)ccc(Cl)c1F ZINC000106491100 527140033 /nfs/dbraw/zinc/14/00/33/527140033.db2.gz PLQKQHKSFJOSHB-UHFFFAOYSA-N 0 0 204.603 2.750 40 30 BFEBRN C=CC[C@H](O)c1ccc(OC)c(C)c1C ZINC000095727302 187326823 /nfs/dbraw/zinc/32/68/23/187326823.db2.gz BENUBUDGUSNVPW-LBPRGKRZSA-N 0 0 206.285 2.922 40 30 BFEBRN Cc1ccc(NC2=N[C@@H](C)CS2)cc1 ZINC000027525960 178359222 /nfs/dbraw/zinc/35/92/22/178359222.db2.gz UNIYJRWJVNDTSA-VIFPVBQESA-N 0 0 206.314 2.707 40 30 BFEBRN CC(C)(C)OC(=O)[C@H]1O[C@]1(C)c1ccccc1 ZINC000001708632 342710483 /nfs/dbraw/zinc/71/04/83/342710483.db2.gz CTGZYSALYIKEQC-BXUZGUMPSA-N 0 0 234.295 2.642 40 30 BFEBRN CC[C@H]1S/C(=N\c2ccc(C)cc2C)NC1=O ZINC000006870752 342785496 /nfs/dbraw/zinc/78/54/96/342785496.db2.gz PFNKJIRQHOTSSO-LLVKDONJSA-N 0 0 248.351 2.933 40 30 BFEBRN CCCCCCCC[C@@H](O)CC(=O)OC ZINC000002568186 342785985 /nfs/dbraw/zinc/78/59/85/342785985.db2.gz ODWHGFYACOPLGF-LLVKDONJSA-N 0 0 216.321 2.661 40 30 BFEBRN Cc1cc(C#N)cnc1N1CCc2ccccc21 ZINC000072222893 259320923 /nfs/dbraw/zinc/32/09/23/259320923.db2.gz LDEJUWDKBSCTQP-UHFFFAOYSA-N 0 0 235.290 2.956 40 30 BFEBRN Cc1cc(Nc2ccccc2)ncc1/C=N/O ZINC000072223304 259320843 /nfs/dbraw/zinc/32/08/43/259320843.db2.gz KMOZAKUBUKVTPJ-OQLLNIDSSA-N 0 0 227.267 2.942 40 30 BFEBRN CCc1ccc(/N=C2/SCC(=O)N2CC)cc1 ZINC000011535539 342841248 /nfs/dbraw/zinc/84/12/48/342841248.db2.gz DFWHMTVXEXAPGH-BUHFOSPRSA-N 0 0 248.351 2.832 40 30 BFEBRN CCCC/C(=N\O)c1cc(OC)ccc1O ZINC000016637460 342913621 /nfs/dbraw/zinc/91/36/21/342913621.db2.gz ZBOAGNRJRCSYGC-ACCUITESSA-N 0 0 223.272 2.769 40 30 BFEBRN Cc1ccc(N(CCC#N)CCC#N)cc1 ZINC000016292589 342909063 /nfs/dbraw/zinc/90/90/63/342909063.db2.gz PJOTXMHESXUPBD-UHFFFAOYSA-N 0 0 213.284 2.629 40 30 BFEBRN N#CC1(c2cccnc2C(F)(F)F)CC1 ZINC000095094261 346899291 /nfs/dbraw/zinc/89/92/91/346899291.db2.gz COSASQOUIJBRHN-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN C=CCOC(=O)c1cccc(-n2cccc2)c1 ZINC000226244547 187228673 /nfs/dbraw/zinc/22/86/73/187228673.db2.gz ZXQRPGAPBUSDJD-UHFFFAOYSA-N 0 0 227.263 2.820 40 30 BFEBRN C[C@H]1CC(=O)C=CN1C(=O)OCc1ccccc1 ZINC000034567622 187229854 /nfs/dbraw/zinc/22/98/54/187229854.db2.gz CZZXYDLQRNIZGZ-NSHDSACASA-N 0 0 245.278 2.500 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@H](C)C(/C=C/C(C)=O)=CC[C@@H]12 ZINC000008628489 187248776 /nfs/dbraw/zinc/24/87/76/187248776.db2.gz RBRPTFMVULVGIC-RLFNYLBTSA-N 0 0 246.306 2.586 40 30 BFEBRN CCCCCCCC[C@H](O)CC(=O)OC ZINC000100501503 343224633 /nfs/dbraw/zinc/22/46/33/343224633.db2.gz ODWHGFYACOPLGF-NSHDSACASA-N 0 0 216.321 2.661 40 30 BFEBRN N#Cc1ccc(OC(F)F)cc1OC(F)F ZINC000078406282 187280302 /nfs/dbraw/zinc/28/03/02/187280302.db2.gz LBPIITGGZXZIRP-UHFFFAOYSA-N 0 0 235.136 2.761 40 30 BFEBRN CCCCOc1ccc(Cl)cc1/C(N)=N\O ZINC000052860845 259372525 /nfs/dbraw/zinc/37/25/25/259372525.db2.gz CXZYRWJHDUYIKU-UHFFFAOYSA-N 0 0 242.706 2.613 40 30 BFEBRN Cn1cccc1C=NNc1ccc(F)cc1 ZINC000006239648 344381424 /nfs/dbraw/zinc/38/14/24/344381424.db2.gz YWOYUQUZOPRROX-NTEUORMPSA-N 0 0 217.247 2.610 40 30 BFEBRN CCCCC[C@@H](O)C#C[C@H](O)CCCCC ZINC000002556441 345699262 /nfs/dbraw/zinc/69/92/62/345699262.db2.gz GQHFRBUSENSDPM-ZIAGYGMSSA-N 0 0 226.360 2.872 40 30 BFEBRN Cc1ccc2c(c1)[C@@H](CC#N)C(=O)N2CC1CC1 ZINC000218779959 178950429 /nfs/dbraw/zinc/95/04/29/178950429.db2.gz OXSAZGYBJNNAST-GFCCVEGCSA-N 0 0 240.306 2.749 40 30 BFEBRN CC(=O)C(Cl)=NNc1cccc(C)c1 ZINC000008383120 187361938 /nfs/dbraw/zinc/36/19/38/187361938.db2.gz GNRUGHRKUSMOBX-RAXLEYEMSA-N 0 0 210.664 2.548 40 30 BFEBRN C[Si](C)(C)C#Cn1cccc1[Si](C)(C)C ZINC000195811905 187363182 /nfs/dbraw/zinc/36/31/82/187363182.db2.gz KQBLPKLVFBZREJ-UHFFFAOYSA-N 0 0 235.479 2.720 40 30 BFEBRN C=C1C(=O)OC(C)(C)[C@@H]1c1ccccc1 ZINC000001556955 187364249 /nfs/dbraw/zinc/36/42/49/187364249.db2.gz SYKAFLOVDXCZNR-NSHDSACASA-N 0 0 202.253 2.662 40 30 BFEBRN CC(C)(C)CC(=O)Nc1ccccc1C#N ZINC000005496193 346241398 /nfs/dbraw/zinc/24/13/98/346241398.db2.gz UCFQXDXJZCVRFX-UHFFFAOYSA-N 0 0 216.284 2.933 40 30 BFEBRN CCCCC[C@@H](C)[C@@H](C#N)C(=O)OCC ZINC000001600455 346458597 /nfs/dbraw/zinc/45/85/97/346458597.db2.gz BDUQYHZTGKUVOF-GHMZBOCLSA-N 0 0 211.305 2.906 40 30 BFEBRN CC(=O)C=C(C)Nc1ccc(N(C)C)cc1 ZINC000004235475 346596424 /nfs/dbraw/zinc/59/64/24/346596424.db2.gz XHOBRAGAQDUEJP-KTKRTIGZSA-N 0 0 218.300 2.657 40 30 BFEBRN CC(C)(O)C#CC[C@@H]1C[C@@H]2C=C[C@H]1CC2 ZINC000005379418 346615437 /nfs/dbraw/zinc/61/54/37/346615437.db2.gz FDBFQDFYWXKSEH-FRRDWIJNSA-N 0 0 204.313 2.753 40 30 BFEBRN Cc1c(N)cc(C#N)n1Cc1ccccc1C ZINC000225855574 179292924 /nfs/dbraw/zinc/29/29/24/179292924.db2.gz FXVXJHVCCIKQBJ-UHFFFAOYSA-N 0 0 225.295 2.607 40 30 BFEBRN C=CCn1c2ccc(Cl)cc2n(CC=C)c1=O ZINC000005175322 348625906 /nfs/dbraw/zinc/62/59/06/348625906.db2.gz FMPOAGPJKZDRGF-UHFFFAOYSA-N 0 0 248.713 2.828 40 30 BFEBRN Cc1nn(-c2ccccc2)c(Cl)c1CC#N ZINC000004227983 180330098 /nfs/dbraw/zinc/33/00/98/180330098.db2.gz LECIFANNGNTFFU-UHFFFAOYSA-N 0 0 231.686 2.900 40 30 BFEBRN Cc1nnc(/N=C/c2ccc(N(C)C)cc2)s1 ZINC000016363403 180395609 /nfs/dbraw/zinc/39/56/09/180395609.db2.gz VNDJVZCWSOPVTG-MDWZMJQESA-N 0 0 246.339 2.663 40 30 BFEBRN CCCCCCCCCCNC(=O)[C@@H](C)O ZINC000104179295 168650257 /nfs/dbraw/zinc/65/02/57/168650257.db2.gz NUXGELRNTBNWTF-GFCCVEGCSA-N 0 0 229.364 2.624 40 30 BFEBRN CCCCCCCC[C@@H]1CCC(=O)NC1=O ZINC000104271045 168653745 /nfs/dbraw/zinc/65/37/45/168653745.db2.gz IKEYSXUFSXNJFC-LLVKDONJSA-N 0 0 225.332 2.790 40 30 BFEBRN C=CCOc1ccc(CO)cc1Br ZINC000062703180 191135992 /nfs/dbraw/zinc/13/59/92/191135992.db2.gz WWIRTNVHQPAVPW-UHFFFAOYSA-N 0 0 243.100 2.506 40 30 BFEBRN C#CCOC(=O)C1c2ccccc2-c2ccccc21 ZINC000216851664 187546266 /nfs/dbraw/zinc/54/62/66/187546266.db2.gz FQQWTMATLHOVAS-UHFFFAOYSA-N 0 0 248.281 2.975 40 30 BFEBRN CC(C)(C)OC(=O)NC1CCC(C#N)CC1 ZINC000038518584 363125143 /nfs/dbraw/zinc/12/51/43/363125143.db2.gz QHZJRHRMFIDRFL-UHFFFAOYSA-N 0 0 224.304 2.593 40 30 BFEBRN C#Cc1cccc(OCC(=O)c2ccccc2)c1 ZINC000199744151 363186415 /nfs/dbraw/zinc/18/64/15/363186415.db2.gz FSPCNNLQSFPFAQ-UHFFFAOYSA-N 0 0 236.270 2.930 40 30 BFEBRN CCCCCCCCc1c(C)nc(N)[nH]c1=O ZINC000001746194 187926089 /nfs/dbraw/zinc/92/60/89/187926089.db2.gz KAVWOTQVDDCBHZ-UHFFFAOYSA-N 0 0 237.347 2.564 40 30 BFEBRN Cc1cccc(/C=N/OCCC(C)C)n1 ZINC000001670323 187988326 /nfs/dbraw/zinc/98/83/26/187988326.db2.gz NDDRFVVJLAAPDP-UKTHLTGXSA-N 0 0 206.289 2.787 40 30 BFEBRN C(=NNc1ccccc1)c1ccc2c(c1)OCO2 ZINC000031343223 188010106 /nfs/dbraw/zinc/01/01/06/188010106.db2.gz BXPJESDAKFUKSF-DHDCSXOGSA-N 0 0 240.262 2.861 40 30 BFEBRN CC(C)[C@H](C#N)N1CCC[C@H](C(F)(F)F)C1 ZINC000096509839 188016606 /nfs/dbraw/zinc/01/66/06/188016606.db2.gz FNGPWPLVMLHACB-UWVGGRQHSA-N 0 0 234.265 2.809 40 30 BFEBRN C#CCOc1ccc(Cc2ccc(O)cc2)cc1 ZINC000003843498 188052057 /nfs/dbraw/zinc/05/20/57/188052057.db2.gz TVWWQNBNQNGZAE-UHFFFAOYSA-N 0 0 238.286 2.995 40 30 BFEBRN FC(F)COC(F)(F)[C@H](F)C(F)(F)F ZINC000103538415 180902995 /nfs/dbraw/zinc/90/29/95/180902995.db2.gz ZECYXTJLYXGPOQ-GSVOUGTGSA-N 0 0 232.070 2.761 40 30 BFEBRN C=CCn1nc(Br)c2ccccc21 ZINC000218821674 188252298 /nfs/dbraw/zinc/25/22/98/188252298.db2.gz DSXFHXIUUFUNQE-UHFFFAOYSA-N 0 0 237.100 2.985 40 30 BFEBRN C=CCC1=C(C)[C@H](OC(=O)C=C(C)C)CC1=O ZINC000001711281 188273966 /nfs/dbraw/zinc/27/39/66/188273966.db2.gz KOQJNCZDVLZJIM-CYBMUJFWSA-N 0 0 234.295 2.730 40 30 BFEBRN CC(C)(O)C#CC[C@]1(C)CC1(Cl)Cl ZINC000005534773 188278032 /nfs/dbraw/zinc/27/80/32/188278032.db2.gz WZJMDKUIEIBYNU-SECBINFHSA-N 0 0 221.127 2.735 40 30 BFEBRN C=C(C)CNC(=S)NCCCCCC ZINC000006264049 188278175 /nfs/dbraw/zinc/27/81/75/188278175.db2.gz IDYQVHPKFSSEFX-UHFFFAOYSA-N 0 0 214.378 2.607 40 30 BFEBRN Fc1cccc(NN=Cc2ccncc2)c1 ZINC000006241083 188278301 /nfs/dbraw/zinc/27/83/01/188278301.db2.gz QZVNQJCMGZEVAU-OQLLNIDSSA-N 0 0 215.231 2.667 40 30 BFEBRN CC(=O)CC(C)=Nc1noc(-c2ccccc2)n1 ZINC000104247452 188324415 /nfs/dbraw/zinc/32/44/15/188324415.db2.gz BGZDEJIAGOIOOW-CMDGGOBGSA-N 0 0 243.266 2.641 40 30 BFEBRN COc1cc(Br)c(CC#N)cc1F ZINC000113917453 188327568 /nfs/dbraw/zinc/32/75/68/188327568.db2.gz BSLMXOIHTBJELF-UHFFFAOYSA-N 0 0 244.063 2.663 40 30 BFEBRN C=CCn1c(C=O)ccc1Cc1ccco1 ZINC000226031596 188330267 /nfs/dbraw/zinc/33/02/67/188330267.db2.gz QGVHAIJKNHMNCL-UHFFFAOYSA-N 0 0 215.252 2.670 40 30 BFEBRN C=CCOC(=O)[C@@H]1[C@@H](C=C(C)C)C1(C)C ZINC000001608553 188334633 /nfs/dbraw/zinc/33/46/33/188334633.db2.gz HWLGQBWMTVDBMJ-MNOVXSKESA-N 0 0 208.301 2.954 40 30 BFEBRN N#CC(C#N)=NNc1ccc(Cl)cc1 ZINC000104331470 181025955 /nfs/dbraw/zinc/02/59/55/181025955.db2.gz VSRWRLJPOOTNFT-YPKPFQOOSA-N 0 0 204.620 2.839 40 30 BFEBRN N#CC1(COc2cccc(C=O)c2)CCC1 ZINC000085390373 181028331 /nfs/dbraw/zinc/02/83/31/181028331.db2.gz KKBVRKGTLSYKTB-UHFFFAOYSA-N 0 0 215.252 2.572 40 30 BFEBRN N#CC1(NC(=O)c2ccc(Cl)cc2)CCCC1 ZINC000012357068 181029610 /nfs/dbraw/zinc/02/96/10/181029610.db2.gz QIKMVDPKDBFFSN-UHFFFAOYSA-N 0 0 248.713 2.906 40 30 BFEBRN N#CC=C(O)c1cccn1-c1ccccc1 ZINC000085396820 181034844 /nfs/dbraw/zinc/03/48/44/181034844.db2.gz JOEKVBBYKWFVKU-UHFFFAOYSA-N 0 0 210.236 2.574 40 30 BFEBRN N#CCc1nc2cc(C(F)(F)F)ccc2[nH]1 ZINC000059901591 181049802 /nfs/dbraw/zinc/04/98/02/181049802.db2.gz IFSWUJHOYKYNBX-UHFFFAOYSA-N 0 0 225.173 2.648 40 30 BFEBRN N#C[C@@H](NCc1ccccc1)c1ccco1 ZINC000012649905 181057127 /nfs/dbraw/zinc/05/71/27/181057127.db2.gz PLCSCHUOQPWQPN-GFCCVEGCSA-N 0 0 212.252 2.634 40 30 BFEBRN N#C[C@H](CO)Cc1cccc2ccccc21 ZINC000063064073 181064163 /nfs/dbraw/zinc/06/41/63/181064163.db2.gz DOZQWQFFVDVOQP-LLVKDONJSA-N 0 0 211.264 2.514 40 30 BFEBRN N#C[C@]1(c2ccccc2)O[C@]1(C#N)c1ccccc1 ZINC000001559028 181071424 /nfs/dbraw/zinc/07/14/24/181071424.db2.gz ZPLPDZCXFNDANZ-HZPDHXFCSA-N 0 0 246.269 2.855 40 30 BFEBRN N#Cc1c(Cl)nccc1-c1ccncc1 ZINC000049815901 181072707 /nfs/dbraw/zinc/07/27/07/181072707.db2.gz PWRZAHITEVRFSX-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1c(N)c(Br)ccc1Cl ZINC000131878452 181074119 /nfs/dbraw/zinc/07/41/19/181074119.db2.gz HDLMSAYOIVVZIU-UHFFFAOYSA-N 0 0 231.480 2.556 40 30 BFEBRN N#Cc1cc(-c2cccnc2)cnc1Cl ZINC000047216171 181081906 /nfs/dbraw/zinc/08/19/06/181081906.db2.gz QVKJHDGVJXPUEX-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1cc(Br)c2ncccc2c1 ZINC000085386710 181081370 /nfs/dbraw/zinc/08/13/70/181081370.db2.gz OLPUZUFNPYAXDD-UHFFFAOYSA-N 0 0 233.068 2.869 40 30 BFEBRN N#Cc1ccc(OCc2ccccc2F)c(N)c1 ZINC000042410786 181128988 /nfs/dbraw/zinc/12/89/88/181128988.db2.gz SLCLTVXLCQURHJ-UHFFFAOYSA-N 0 0 242.253 2.859 40 30 BFEBRN N#Cc1cccn1-c1ccc(Cl)c([N+](=O)[O-])c1 ZINC000223739706 181150798 /nfs/dbraw/zinc/15/07/98/181150798.db2.gz ZIUCNZCRODKMBP-UHFFFAOYSA-N 0 0 247.641 2.911 40 30 BFEBRN N#Cc1cccn1-c1cc([N+](=O)[O-])ccc1Cl ZINC000223739471 181150800 /nfs/dbraw/zinc/15/08/00/181150800.db2.gz QGSBVPSOCOHTJG-UHFFFAOYSA-N 0 0 247.641 2.911 40 30 BFEBRN C=CCNC(=S)N[C@H](C)CCc1ccccc1 ZINC000006267336 166397805 /nfs/dbraw/zinc/39/78/05/166397805.db2.gz NMVPDWXROHJWBE-GFCCVEGCSA-N 0 0 248.395 2.658 40 30 BFEBRN N#Cc1cn(C(=O)c2ccco2)c2ccccc12 ZINC000049827936 181161648 /nfs/dbraw/zinc/16/16/48/181161648.db2.gz QQZPHCIFNHLLPN-UHFFFAOYSA-N 0 0 236.230 2.794 40 30 BFEBRN NC(=S)N=NCc1ccc(Cl)c(Cl)c1 ZINC000020164022 181184429 /nfs/dbraw/zinc/18/44/29/181184429.db2.gz OMVGKAWQTXZISA-QCDXTXTGSA-N 0 0 248.138 2.572 40 30 BFEBRN Cc1sc(CC#N)cc1Br ZINC000215836653 355370107 /nfs/dbraw/zinc/37/01/07/355370107.db2.gz UMVVDTJCDRCJLJ-UHFFFAOYSA-N 0 0 216.103 2.885 40 30 BFEBRN C=CC#Cc1ccc(C(C)(C)C(=O)OC)cc1 ZINC000035653284 356705238 /nfs/dbraw/zinc/70/52/38/356705238.db2.gz FKTKKTAEYVTDJB-UHFFFAOYSA-N 0 0 228.291 2.675 40 30 in-vitro BFEBRN N#Cc1cncc(Oc2ccccc2C=O)c1 ZINC000685937890 538761749 /nfs/dbraw/zinc/76/17/49/538761749.db2.gz ZGJYNAIGVDVVCS-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN C=CCN(CC=C)Cc1ccccc1F ZINC000052868032 358233266 /nfs/dbraw/zinc/23/32/66/358233266.db2.gz NVDGCCVWONFAIN-UHFFFAOYSA-N 0 0 205.276 3.000 40 30 BFEBRN N#Cc1ccc(-n2ccc(Br)n2)cc1 ZINC000238033555 360536767 /nfs/dbraw/zinc/53/67/67/360536767.db2.gz ZFWUWLFIOZXFTH-UHFFFAOYSA-N 0 0 248.083 2.506 40 30 BFEBRN CC(C)(C)c1ccc2occ(C#N)c(=O)c2c1 ZINC000095863228 219840942 /nfs/dbraw/zinc/84/09/42/219840942.db2.gz KWHSNQKLBYEAIV-UHFFFAOYSA-N 0 0 227.263 2.962 40 30 BFEBRN CC(C)[C@@H](C#N)N1CCC[C@@H](C(F)(F)F)C1 ZINC000225520862 259540371 /nfs/dbraw/zinc/54/03/71/259540371.db2.gz FNGPWPLVMLHACB-NXEZZACHSA-N 0 0 234.265 2.809 40 30 BFEBRN Nc1ccccc1C#CCOc1ccccc1 ZINC000005338462 181751101 /nfs/dbraw/zinc/75/11/01/181751101.db2.gz VZQMQJHXBPWASV-UHFFFAOYSA-N 0 0 223.275 2.699 40 30 BFEBRN O/N=C\c1c(-c2ccccc2)nc2sccn12 ZINC000017127297 181828504 /nfs/dbraw/zinc/82/85/04/181828504.db2.gz ZDHZMNLEASUBCM-JYRVWZFOSA-N 0 0 243.291 2.871 40 30 BFEBRN O=C(/C=C\c1ccncc1)c1ccccc1 ZINC000017212270 181851414 /nfs/dbraw/zinc/85/14/14/181851414.db2.gz MSXXXMPYLQXAKL-SREVYHEPSA-N 0 0 209.248 2.978 40 30 BFEBRN CCCCCCSc1ncc(C#N)c(N)n1 ZINC000004092968 372138202 /nfs/dbraw/zinc/13/82/02/372138202.db2.gz XJPGUJFEBPPBMM-UHFFFAOYSA-N 0 0 236.344 2.603 40 30 BFEBRN O=[N+]([O-])c1ccc(/N=C\[C@@H]2CCC=CO2)cc1 ZINC000104365880 182929312 /nfs/dbraw/zinc/92/93/12/182929312.db2.gz YVNSLTWZBTYCNC-VWLVURMCSA-N 0 0 232.239 2.990 40 30 BFEBRN CCCCn1c(C)c(C#N)cc1C(C)=O ZINC000078404459 169033563 /nfs/dbraw/zinc/03/35/63/169033563.db2.gz SSPITHIIUBYIAS-UHFFFAOYSA-N 0 0 204.273 2.671 40 30 BFEBRN Oc1ccc(/C=N\N=C/c2ccc(O)cc2)cc1 ZINC000012410286 183267024 /nfs/dbraw/zinc/26/70/24/183267024.db2.gz UKWBKIBZVTUBQP-VULZFCBJSA-N 0 0 240.262 2.551 40 30 BFEBRN Oc1ccccc1/C=N\c1ccccc1O ZINC000012375480 183300632 /nfs/dbraw/zinc/30/06/32/183300632.db2.gz CHBGIQHEGBKNGA-ZROIWOOFSA-N 0 0 213.236 2.848 40 30 BFEBRN Oc1ccccc1C=NN=Cc1ccccc1O ZINC000263608083 183301653 /nfs/dbraw/zinc/30/16/53/183301653.db2.gz STOVYWBRBMYHPC-UHFFFAOYSA-N 0 0 240.262 2.551 40 30 BFEBRN CCCOc1c(C#N)cccc1OCC ZINC000225289673 169313099 /nfs/dbraw/zinc/31/30/99/169313099.db2.gz VLTSAAXWKQSUPV-UHFFFAOYSA-N 0 0 205.257 2.746 40 30 BFEBRN CCCOc1ccc(/C(C)=N/N)cc1OCC ZINC000026953838 169316262 /nfs/dbraw/zinc/31/62/62/169316262.db2.gz WCJQBXTXRZGQDR-XNTDXEJSSA-N 0 0 236.315 2.557 40 30 BFEBRN CCCOc1ccc(C(=O)CC#N)cc1 ZINC000020156207 169316770 /nfs/dbraw/zinc/31/67/70/169316770.db2.gz NMRIBMKTDGSHSO-UHFFFAOYSA-N 0 0 203.241 2.572 40 30 BFEBRN CCCSc1nc(N)c(C#N)c(C(C)C)n1 ZINC000225892211 169341716 /nfs/dbraw/zinc/34/17/16/169341716.db2.gz TVHCQFHUYCAAEM-UHFFFAOYSA-N 0 0 236.344 2.556 40 30 BFEBRN O=C1c2ccccc2C[C@@]12O[C@H]2c1ccccc1 ZINC000000159879 383836531 /nfs/dbraw/zinc/83/65/31/383836531.db2.gz BPRSFVHQRNUUPG-JKSUJKDBSA-N 0 0 236.270 2.936 40 30 BFEBRN C=CCOc1nc2cc(C)ccc2cc1/C=N/O ZINC000036624769 383904709 /nfs/dbraw/zinc/90/47/09/383904709.db2.gz SDPIJZSUUGWOEX-OQLLNIDSSA-N 0 0 242.278 2.916 40 30 BFEBRN CCCCCn1nc(C(C)(C)C)c(C#N)c1N ZINC000225835889 383966593 /nfs/dbraw/zinc/96/65/93/383966593.db2.gz DVUNDPIBVVXIGX-UHFFFAOYSA-N 0 0 234.347 2.825 40 30 BFEBRN C=CCOC(=O)c1cc2nc[nH]c2c(Cl)c1 ZINC000073633963 384023480 /nfs/dbraw/zinc/02/34/80/384023480.db2.gz DIXJBCWXJZAVBY-UHFFFAOYSA-N 0 0 236.658 2.559 40 30 BFEBRN O/N=C1/C[C@H](c2ccccc2)Cc2ccncc21 ZINC000004701638 384078144 /nfs/dbraw/zinc/07/81/44/384078144.db2.gz IASQGCORANDLOA-WKSPDDFDSA-N 0 0 238.290 2.990 40 30 BFEBRN CSC(=N/N=C(/C)c1ccccn1)SC ZINC000005503092 384117587 /nfs/dbraw/zinc/11/75/87/384117587.db2.gz STAVLCXMWKVFNZ-WQLSENKSSA-N 0 0 239.369 2.888 40 30 BFEBRN CC[C@@H](C)n1c(C#N)cc(N)c1N(CC)CC ZINC000225863935 384298549 /nfs/dbraw/zinc/29/85/49/384298549.db2.gz WLTUGUAJMCUAPY-SNVBAGLBSA-N 0 0 234.347 2.759 40 30 BFEBRN CCOP(=O)(CCCC#N)OCC ZINC000001621287 384387338 /nfs/dbraw/zinc/38/73/38/384387338.db2.gz WSRSAJMZQTVHFG-UHFFFAOYSA-N 0 0 205.194 2.556 40 30 BFEBRN CC/C=C(/C)[C@@](C#N)(CC)C(=O)OCC ZINC000016925374 384473985 /nfs/dbraw/zinc/47/39/85/384473985.db2.gz WGRSGSSXYRCXSF-CUZBXDDWSA-N 0 0 209.289 2.826 40 30 BFEBRN O=C(/C(=C/c1ccccc1)CO)c1ccccc1 ZINC000016999224 384475540 /nfs/dbraw/zinc/47/55/40/384475540.db2.gz YDXFYKYARHMICG-RVDMUPIBSA-N 0 0 238.286 2.945 40 30 BFEBRN COC(=O)/C=C(C)/C(C)=N/c1ccccc1 ZINC000016955234 384477096 /nfs/dbraw/zinc/47/70/96/384477096.db2.gz TVNHBYXCEJTLBT-QDCWQMMGSA-N 0 0 217.268 2.898 40 30 BFEBRN Cc1cc(C#N)ccc1-c1ccnc(N)c1 ZINC000098175376 384499097 /nfs/dbraw/zinc/49/90/97/384499097.db2.gz CGBRHJIVXSZXIF-UHFFFAOYSA-N 0 0 209.252 2.511 40 30 BFEBRN O=Nc1c2ccccc2n(O)c1-c1ccccc1 ZINC000100365916 384635778 /nfs/dbraw/zinc/63/57/78/384635778.db2.gz DQFLWACNRPUUOJ-SQFISAMPSA-N 0 0 238.246 2.510 40 30 BFEBRN Cc1cc(Br)cc(/C=N/O)c1 ZINC000083316638 384758225 /nfs/dbraw/zinc/75/82/25/384758225.db2.gz QGFDAQUYCKMJMV-BJMVGYQFSA-N 0 0 214.062 2.566 40 30 BFEBRN C=CCn1c(CO)ccc1CCc1ccccc1 ZINC000226028768 384927208 /nfs/dbraw/zinc/92/72/08/384927208.db2.gz ZFYRHFFWIWZGHW-UHFFFAOYSA-N 0 0 241.334 2.952 40 30 BFEBRN C=CCn1c(CO)ccc1Cc1ccccc1 ZINC000226027843 384927666 /nfs/dbraw/zinc/92/76/66/384927666.db2.gz XPYDEFDUVLQKET-UHFFFAOYSA-N 0 0 227.307 2.757 40 30 BFEBRN O=C(/C=C/N1CCCCC1)c1ccccc1 ZINC000004265241 384942223 /nfs/dbraw/zinc/94/22/23/384942223.db2.gz JUKQCVUTWXGONX-FMIVXFBMSA-N 0 0 215.296 2.869 40 30 BFEBRN Cc1nc(Oc2ccccc2)ccc1/C=N/O ZINC000072224187 385115796 /nfs/dbraw/zinc/11/57/96/385115796.db2.gz DLFKCCNIVGPYRT-NTEUORMPSA-N 0 0 228.251 2.990 40 30 BFEBRN Cc1nc(N(C)c2ccccc2)ccc1/C=N/O ZINC000072224373 385118956 /nfs/dbraw/zinc/11/89/56/385118956.db2.gz QWUSQRHSLHCILT-XNTDXEJSSA-N 0 0 241.294 2.966 40 30 BFEBRN CC(C)c1c(C#N)c(=O)oc2ccccc21 ZINC000072220098 385106677 /nfs/dbraw/zinc/10/66/77/385106677.db2.gz LWYBRJPXMLRYQC-UHFFFAOYSA-N 0 0 213.236 2.788 40 30 BFEBRN O=C[C@H]1C[C@@H]1c1cccc(Br)c1 ZINC000096530095 385284483 /nfs/dbraw/zinc/28/44/83/385284483.db2.gz PMWAAQNRSYMNAH-PSASIEDQSA-N 0 0 225.085 2.752 40 30 BFEBRN O=C[C@@H]1C[C@@H]1c1cccc(Br)c1 ZINC000096530100 385284637 /nfs/dbraw/zinc/28/46/37/385284637.db2.gz PMWAAQNRSYMNAH-WCBMZHEXSA-N 0 0 225.085 2.752 40 30 BFEBRN Cn1cccc1/C=N\c1cccc([N+](=O)[O-])c1 ZINC000409106337 385483306 /nfs/dbraw/zinc/48/33/06/385483306.db2.gz LJJAIZFWUKWBRL-LCYFTJDESA-N 0 0 229.239 2.684 40 30 BFEBRN Cc1nnc(/N=C/c2ccccc2F)s1 ZINC000006816767 385835909 /nfs/dbraw/zinc/83/59/09/385835909.db2.gz KRLHNLJNVVLVCN-WUXMJOGZSA-N 0 0 221.260 2.736 40 30 BFEBRN O=CCc1cc(F)cc(C(F)(F)F)c1 ZINC000096125943 385908652 /nfs/dbraw/zinc/90/86/52/385908652.db2.gz LQROJIVWCSJFNQ-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN Cc1ccc(Oc2c(N)cc(C#N)n2C)cc1 ZINC000225880319 386223874 /nfs/dbraw/zinc/22/38/74/386223874.db2.gz HDZPCVFOMWJMMO-UHFFFAOYSA-N 0 0 227.267 2.580 40 30 BFEBRN C=C(C)C(=O)OC/C=C/c1ccccc1 ZINC000001577289 386640925 /nfs/dbraw/zinc/64/09/25/386640925.db2.gz QJAIDMRTITZOLC-RMKNXTFCSA-N 0 0 202.253 2.819 40 30 BFEBRN C=CCOC(=O)[C@@H]1CC(C)=C[C@H](C)[C@H]1C ZINC000004803886 386783928 /nfs/dbraw/zinc/78/39/28/386783928.db2.gz FRKAESKGYSBYQG-QJPTWQEYSA-N 0 0 208.301 2.954 40 30 BFEBRN N#Cc1cc(C=O)ccc1OCC1CCC1 ZINC000575421738 387031116 /nfs/dbraw/zinc/03/11/16/387031116.db2.gz ARSAQXGHDQFZFH-UHFFFAOYSA-N 0 0 215.252 2.550 40 30 BFEBRN Cc1ccc(-c2cnc(Cl)c(C#N)n2)cc1 ZINC000575424155 387040310 /nfs/dbraw/zinc/04/03/10/387040310.db2.gz WFRCHBSOVBOURU-UHFFFAOYSA-N 0 0 229.670 2.977 40 30 BFEBRN CC(C)CCNc1ccc(C#N)cc1N ZINC000035674352 387437957 /nfs/dbraw/zinc/43/79/57/387437957.db2.gz RYIRLUVIZDWFIR-UHFFFAOYSA-N 0 0 203.289 2.598 40 30 BFEBRN Cc1csc2ncnc(SCC#N)c12 ZINC000040538538 387783393 /nfs/dbraw/zinc/78/33/93/387783393.db2.gz DTMYSZSWKLPSLV-UHFFFAOYSA-N 0 0 221.310 2.615 40 30 BFEBRN C=CCOc1ccc(-c2cn[nH]c2)cc1 ZINC000085391558 388087456 /nfs/dbraw/zinc/08/74/56/388087456.db2.gz CTWZKJKYUXVQLC-UHFFFAOYSA-N 0 0 200.241 2.642 40 30 BFEBRN Cc1ccc(C=O)n1Cc1ccc(C#N)cc1 ZINC000226032606 388345381 /nfs/dbraw/zinc/34/53/81/388345381.db2.gz UCEIIWMPVSKACT-UHFFFAOYSA-N 0 0 224.263 2.529 40 30 BFEBRN CCCc1ccc2c(c1)[C@H](CC#N)C(=O)N2C ZINC000218779306 388392489 /nfs/dbraw/zinc/39/24/89/388392489.db2.gz XKQLVMWLKWOAPD-NSHDSACASA-N 0 0 228.295 2.613 40 30 BFEBRN Cc1ccc(Br)c(C)c1C#N ZINC000064219798 388666135 /nfs/dbraw/zinc/66/61/35/388666135.db2.gz LWNYUIFPPKCMKO-UHFFFAOYSA-N 0 0 210.074 2.938 40 30 BFEBRN CCc1c(C#N)cc(C(C)=O)n1C(C)C ZINC000078404478 388680638 /nfs/dbraw/zinc/68/06/38/388680638.db2.gz LKTCLQKAGJGGDP-UHFFFAOYSA-N 0 0 204.273 2.706 40 30 BFEBRN CCOc1c(Cl)cc(OC)cc1C#N ZINC000225288051 388641371 /nfs/dbraw/zinc/64/13/71/388641371.db2.gz YYIYXCLLBYWLDB-UHFFFAOYSA-N 0 0 211.648 2.619 40 30 BFEBRN N#Cc1cnn(C2CCCC2)c1Br ZINC000252499941 388653320 /nfs/dbraw/zinc/65/33/20/388653320.db2.gz SJOLJHLRQLNBBC-UHFFFAOYSA-N 0 0 240.104 2.632 40 30 BFEBRN CNc1ccc(N2CCCCC2)c(C#N)c1 ZINC000226280060 132291471 /nfs/dbraw/zinc/29/14/71/132291471.db2.gz VXUOYQAHVLKOMO-UHFFFAOYSA-N 0 0 215.300 2.590 40 30 BFEBRN CN(C)c1ccc(/C=N\OCc2ccccc2)o1 ZINC000408998732 134818172 /nfs/dbraw/zinc/81/81/72/134818172.db2.gz QEWFCLZTERLKDO-GDNBJRDFSA-N 0 0 244.294 2.896 40 30 BFEBRN CC1(C)CC(=O)C2=C(C1)O[C@]1(O)CCC[C@H]2C1 ZINC000004267344 397922896 /nfs/dbraw/zinc/92/28/96/397922896.db2.gz TYKCPDBFHSJHCV-LKFCYVNXSA-N 0 0 236.311 2.539 40 30 BFEBRN C#CCNC(=O)Nc1cccc(Cl)c1Cl ZINC000095096766 166181505 /nfs/dbraw/zinc/18/15/05/166181505.db2.gz ZYNGOBIIMDOSNV-UHFFFAOYSA-N 0 0 243.093 2.748 40 30 BFEBRN C(=Nc1ccccn1)c1n[nH]nc1-c1ccccc1 ZINC000005338490 166230324 /nfs/dbraw/zinc/23/03/24/166230324.db2.gz LNMSUSLGEKZVDY-MHWRWJLKSA-N 0 0 249.277 2.617 40 30 BFEBRN C(=NNC1=NCCCCC1)c1cccs1 ZINC000002684559 166230342 /nfs/dbraw/zinc/23/03/42/166230342.db2.gz YPIXCQRFSCOSBJ-UKTHLTGXSA-N 0 0 221.329 2.644 40 30 BFEBRN CC(=CC(=O)C(F)(F)C(F)(F)F)NC(C)C ZINC000013286711 166231670 /nfs/dbraw/zinc/23/16/70/166231670.db2.gz YWNNITOXYMNPKM-XQRVVYSFSA-N 0 0 245.191 2.655 40 30 BFEBRN C=CCNC(=O)[C@H](CC)Oc1cc(C)ccc1C ZINC000020459770 166390196 /nfs/dbraw/zinc/39/01/96/166390196.db2.gz HKXZNVJMOKMEHW-ZDUSSCGKSA-N 0 0 247.338 2.763 40 30 BFEBRN C=CCNC(=O)[C@]12CC[C@H](C1)C(C)(C)C2=C ZINC000072242864 166392020 /nfs/dbraw/zinc/39/20/20/166392020.db2.gz HIXCMJQKRMGHHF-BXUZGUMPSA-N 0 0 219.328 2.671 40 30 BFEBRN C=CCNC(=O)c1cc2ccccc2cc1OC ZINC000008316833 166392526 /nfs/dbraw/zinc/39/25/26/166392526.db2.gz ZGQQROURDSBEKO-UHFFFAOYSA-N 0 0 241.290 2.764 40 30 BFEBRN C=CCNC(=S)Nc1cc(C)ccc1C ZINC000007522009 166397285 /nfs/dbraw/zinc/39/72/85/166397285.db2.gz RGRNWDHFGQJMON-UHFFFAOYSA-N 0 0 220.341 2.776 40 30 BFEBRN C=CCOc1ccc(NN=C(C#N)C#N)cc1 ZINC000017857887 166424243 /nfs/dbraw/zinc/42/42/43/166424243.db2.gz IDYNHRPKSJCWNY-FOCLMDBBSA-N 0 0 226.239 2.751 40 30 BFEBRN CC(C)CCOC(=O)[C@@H]1O[C@@]1(C)c1ccccc1 ZINC000001734149 166873810 /nfs/dbraw/zinc/87/38/10/166873810.db2.gz OHUOMSSDXQOJAR-ZFWWWQNUSA-N 0 0 248.322 2.890 40 30 BFEBRN CC(C)Nc1cc(N2CCCC2=O)ccc1C#N ZINC000199745892 167143742 /nfs/dbraw/zinc/14/37/42/167143742.db2.gz SWLNUUNDPHEHBW-UHFFFAOYSA-N 0 0 243.310 2.505 40 30 BFEBRN CC1(C)[C@@H]2C[C@H]1C(=O)C(Br)=CC2 ZINC000045071414 168009944 /nfs/dbraw/zinc/00/99/44/168009944.db2.gz UPPAJWJACJKKNB-BQBZGAKWSA-N 0 0 229.117 2.900 40 30 BFEBRN CCOC(=O)C(C#N)([C@H]1C=CCC1)[C@@H]1C=CCC1 ZINC000016955261 170185739 /nfs/dbraw/zinc/18/57/39/170185739.db2.gz GHEBDCIPYWUVHU-NNQSOWQGSA-N 0 0 245.322 2.992 40 30 BFEBRN CCOC(=O)[C@H](C#N)C(C)(C)Cc1ccccc1 ZINC000001670920 170263071 /nfs/dbraw/zinc/26/30/71/170263071.db2.gz LOWMDATZYUGOFX-ZDUSSCGKSA-N 0 0 245.322 2.958 40 30 BFEBRN CCOC(=O)[C@H](C#N)[C@@H]1CCC[C@H](C)CC1 ZINC000004691797 170263846 /nfs/dbraw/zinc/26/38/46/170263846.db2.gz MLKBVLYMGYYCCS-QJPTWQEYSA-N 0 0 223.316 2.906 40 30 BFEBRN CCOC(=O)c1ccc(-c2ccccc2C#N)o1 ZINC000022124236 170294437 /nfs/dbraw/zinc/29/44/37/170294437.db2.gz GUDCFZWVYLMQED-UHFFFAOYSA-N 0 0 241.246 2.995 40 30 BFEBRN CC[C@@H](C)COS(=O)(=O)c1ccc(C)cc1 ZINC000006001689 170712634 /nfs/dbraw/zinc/71/26/34/170712634.db2.gz HPEVJTNZYIMANV-SNVBAGLBSA-N 0 0 242.340 2.746 40 30 BFEBRN CC[C@@H]1S/C(=N\c2ccc(C)cc2C)NC1=O ZINC000006870811 171152731 /nfs/dbraw/zinc/15/27/31/171152731.db2.gz PFNKJIRQHOTSSO-NSHDSACASA-N 0 0 248.351 2.933 40 30 BFEBRN CC[C@H](C#N)N[C@H](C)Cc1ccccc1 ZINC000031937857 171218923 /nfs/dbraw/zinc/21/89/23/171218923.db2.gz XSFNXMWYXXKEGX-DGCLKSJQSA-N 0 0 202.301 2.509 40 30 BFEBRN CC[C@H](C)n1c(C#N)cc(N)c1OC(C)C ZINC000225874773 171416216 /nfs/dbraw/zinc/41/62/16/171416216.db2.gz AUYSUCCXZKQWNO-VIFPVBQESA-N 0 0 221.304 2.700 40 30 BFEBRN CCn1c2ccccc2n2c(N=[N+]=[N-])nnc12 ZINC000085389341 172149386 /nfs/dbraw/zinc/14/93/86/172149386.db2.gz IAOJTFMSKHYIOJ-UHFFFAOYSA-N 0 0 227.231 2.646 40 30 BFEBRN CN(/C=N/C(=S)N1CCCC1)c1ccccc1 ZINC000016162972 172291808 /nfs/dbraw/zinc/29/18/08/172291808.db2.gz WZOBNMQPJCWMIZ-SDNWHVSQSA-N 0 0 247.367 2.532 40 30 BFEBRN CN(C)/C=C/C(=O)c1ccccc1OC(F)F ZINC000085397045 172350446 /nfs/dbraw/zinc/35/04/46/172350446.db2.gz MDSACADXGRBOGQ-BQYQJAHWSA-N 0 0 241.237 2.546 40 30 BFEBRN CN(Cc1ccccc1)c1ccc(C#N)cc1N ZINC000035674222 172873161 /nfs/dbraw/zinc/87/31/61/172873161.db2.gz LIWBEEQBAOWMML-UHFFFAOYSA-N 0 0 237.306 2.777 40 30 BFEBRN CNC(=S)C(C(C)=O)=C(C)Nc1ccccc1 ZINC000104194460 173315945 /nfs/dbraw/zinc/31/59/45/173315945.db2.gz WKOJAMTYLUNJGX-XFXZXTDPSA-N 0 0 248.351 2.508 40 30 BFEBRN CO[C@H]1CC[C@H](O)[C@H](/C=N/c2ccccc2)C1 ZINC000012433106 174894444 /nfs/dbraw/zinc/89/44/44/174894444.db2.gz QZAYBARGCWFJAC-BBCMPSNVSA-N 0 0 233.311 2.565 40 30 BFEBRN COc1c(CF)c(C#N)cc(CF)c1CF ZINC000095080258 174928200 /nfs/dbraw/zinc/92/82/00/174928200.db2.gz UJUZYQAQHSKKQV-UHFFFAOYSA-N 0 0 229.201 2.975 40 30 BFEBRN COc1ccc(C(C)=NNc2ccncc2)cc1 ZINC000006317210 175045526 /nfs/dbraw/zinc/04/55/26/175045526.db2.gz OVWHGQIHBSJRIE-LFIBNONCSA-N 0 0 241.294 2.926 40 30 BFEBRN COc1ccc(C#CC(=O)c2ccccc2)cc1 ZINC000005513520 175051405 /nfs/dbraw/zinc/05/14/05/175051405.db2.gz TYEOTDIJUTZNMM-UHFFFAOYSA-N 0 0 236.270 2.930 40 30 BFEBRN COc1ccc(N[C@@H](C#N)c2ccco2)cc1 ZINC000003073887 175153288 /nfs/dbraw/zinc/15/32/88/175153288.db2.gz OEZIPBDRTBQLBY-LBPRGKRZSA-N 0 0 228.251 2.965 40 30 BFEBRN COc1ccc2c(c1C)CC[C@](C)(C#N)C2=O ZINC000002041741 175219830 /nfs/dbraw/zinc/21/98/30/175219830.db2.gz HZLDKRYPHSJZBD-CQSZACIVSA-N 0 0 229.279 2.662 40 30 BFEBRN COc1ccccc1/C=N/N=C\c1ccco1 ZINC000016919050 175315303 /nfs/dbraw/zinc/31/53/03/175315303.db2.gz FJUGALZOMBNFCB-BMJMZVRVSA-N 0 0 228.251 2.741 40 30 BFEBRN COc1ccccc1/C=N/c1nc(C)cc(C)n1 ZINC000005541385 175315763 /nfs/dbraw/zinc/31/57/63/175315763.db2.gz NTEQYXQFEDYSFO-OQLLNIDSSA-N 0 0 241.294 2.853 40 30 BFEBRN COc1ccccc1S/C(=N\C#N)SC ZINC000100041499 175343782 /nfs/dbraw/zinc/34/37/82/175343782.db2.gz AWPXRSLPGCFGKI-BENRWUELSA-N 0 0 238.337 2.987 40 30 BFEBRN C[C@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@H](C)O1 ZINC000001592903 177068117 /nfs/dbraw/zinc/06/81/17/177068117.db2.gz IQCSFOBYTJBFFN-IUCAKERBSA-N 0 0 242.274 2.560 40 30 BFEBRN C/C=C(\C)[C@@](C#N)(CCC)C(=O)OCC ZINC000001600414 322810507 /nfs/dbraw/zinc/81/05/07/322810507.db2.gz VTSXSFDYXGOMAM-JXPAYYINSA-N 0 0 209.289 2.826 40 30 BFEBRN O/N=C(\c1ccccc1)C1(O)CCCCC1 ZINC000005899107 490044968 /nfs/dbraw/zinc/04/49/68/490044968.db2.gz VXLCGQUVQKVBJM-WYMLVPIESA-N 0 0 219.284 2.560 40 30 BFEBRN C#Cc1cccc(OCc2cccnc2)c1 ZINC000228978705 518366631 /nfs/dbraw/zinc/36/66/31/518366631.db2.gz OEHSQYVAFMTJRM-UHFFFAOYSA-N 0 0 209.248 2.642 40 30 BFEBRN Cc1noc(/N=C/c2ccc3c(c2)OCO3)c1C ZINC000095101090 526461778 /nfs/dbraw/zinc/46/17/78/526461778.db2.gz TYUZSOJNNKXDCR-MKMNVTDBSA-N 0 0 244.250 2.771 40 30 BFEBRN N#Cc1nc(-c2ccccc2)c2ccccn12 ZINC000225745099 526786529 /nfs/dbraw/zinc/78/65/29/526786529.db2.gz COGDTVPECRAHGU-UHFFFAOYSA-N 0 0 219.247 2.873 40 30 BFEBRN C=CCC(=O)N(CC)c1ccccc1C ZINC000504550490 526985353 /nfs/dbraw/zinc/98/53/53/526985353.db2.gz NXXVQNLYGNUDLL-UHFFFAOYSA-N 0 0 203.285 2.924 40 30 BFEBRN O=CCc1cc(F)ccc1C(F)(F)F ZINC000095631415 527140681 /nfs/dbraw/zinc/14/06/81/527140681.db2.gz RBSQCPKACITDPR-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN O/N=C(/Cc1ccccc1F)c1ccncc1 ZINC000228945149 527587009 /nfs/dbraw/zinc/58/70/09/527587009.db2.gz XNAKGVMRLTZUQJ-SSZFMOIBSA-N 0 0 230.242 2.642 40 30 BFEBRN CCCCCCCNC(=O)c1ccncc1 ZINC000003163014 592227521 /nfs/dbraw/zinc/22/75/21/592227521.db2.gz VCPBHUYFJVXOTB-UHFFFAOYSA-N 0 0 220.316 2.782 40 30 BFEBRN O/N=C1/[C@H](Sc2ccccn2)[C@@H]2CC[C@H]1C2 ZINC000005338766 136215044 /nfs/dbraw/zinc/21/50/44/136215044.db2.gz DIDZHGDTOINNTQ-BOQDVZTDSA-N 0 0 234.324 2.802 40 30 BFEBRN CCCCCCCn1cc([N+](=O)[O-])cn1 ZINC000100412276 398249398 /nfs/dbraw/zinc/24/93/98/398249398.db2.gz UIPZVZJSJXEYOS-UHFFFAOYSA-N 0 0 211.265 2.762 40 30 BFEBRN Cc1ccc(C=NN=c2[nH]c3ccccc3[nH]2)o1 ZINC000005322607 178358693 /nfs/dbraw/zinc/35/86/93/178358693.db2.gz XQMIKHWLCVPCNH-RIYZIHGNSA-N 0 0 240.266 2.910 40 30 BFEBRN Cc1ccc(C(=O)C(=NN)c2ccccc2)cc1 ZINC000016291669 178368979 /nfs/dbraw/zinc/36/89/79/178368979.db2.gz WVUBYFTZVOKMKG-VKAVYKQESA-N 0 0 238.290 2.541 40 30 BFEBRN C=C(C)[C@H]1CCCN1C(=O)OC(C)(C)C ZINC000072207958 259315239 /nfs/dbraw/zinc/31/52/39/259315239.db2.gz WYGWDWVOEABTCU-SNVBAGLBSA-N 0 0 211.305 2.962 40 30 BFEBRN CCCCCCCCCOCC(=O)OC ZINC000001566429 342703485 /nfs/dbraw/zinc/70/34/85/342703485.db2.gz YMMCFIMCCZJJNR-UHFFFAOYSA-N 0 0 216.321 2.927 40 30 BFEBRN CC(C)(C)OC(=O)[C@@H]1O[C@@]1(C)c1ccccc1 ZINC000001708635 342710355 /nfs/dbraw/zinc/71/03/55/342710355.db2.gz CTGZYSALYIKEQC-FZMZJTMJSA-N 0 0 234.295 2.642 40 30 BFEBRN CC(C)(C)OC(=O)[C@H]1O[C@@]1(C)c1ccccc1 ZINC000001708633 342710456 /nfs/dbraw/zinc/71/04/56/342710456.db2.gz CTGZYSALYIKEQC-RISCZKNCSA-N 0 0 234.295 2.642 40 30 BFEBRN CCCCCCCCC[C@@H]([NH3+])C(=O)[O-] ZINC000002035157 342714857 /nfs/dbraw/zinc/71/48/57/342714857.db2.gz HASUJDLTAYUWCO-SNVBAGLBSA-N 0 0 201.310 2.539 40 30 BFEBRN CC(=O)C/C(=N\C(C)C)[C@H](C(C)=O)C(C)C ZINC000002047946 342715532 /nfs/dbraw/zinc/71/55/32/342715532.db2.gz QDZUXAAKOJCPBC-REQDGWNSSA-N 0 0 225.332 2.676 40 30 BFEBRN CN(C)c1ccc(NC2=CC(=O)CCC2)cc1 ZINC000004235205 342745133 /nfs/dbraw/zinc/74/51/33/342745133.db2.gz LCLBFNUHFCCMHT-UHFFFAOYSA-N 0 0 230.311 2.801 40 30 BFEBRN O=[N+]([O-])c1ccc(/C(=N/O)c2ccccc2)cc1 ZINC000005278354 342761369 /nfs/dbraw/zinc/76/13/69/342761369.db2.gz LNOLJFCCYQZFBQ-BUHFOSPRSA-N 0 0 242.234 2.821 40 30 BFEBRN C/C(=N\O)C(C)(C)N(O)Cc1ccccc1 ZINC000005289674 342761605 /nfs/dbraw/zinc/76/16/05/342761605.db2.gz XUGQBCUASMKMFM-JLHYYAGUSA-N 0 0 222.288 2.507 40 30 BFEBRN Cc1cc(C#N)cnc1NCc1ccccc1 ZINC000072222323 259319997 /nfs/dbraw/zinc/31/99/97/259319997.db2.gz MKIFQRRQKJGWAR-UHFFFAOYSA-N 0 0 223.279 2.874 40 30 BFEBRN Cc1cc(N(C)Cc2ccccc2)ncc1C#N ZINC000072223389 259320858 /nfs/dbraw/zinc/32/08/58/259320858.db2.gz AENIRCCHAZCJNG-UHFFFAOYSA-N 0 0 237.306 2.898 40 30 BFEBRN Cc1cc(N2CCc3ccccc32)ncc1C#N ZINC000072223937 259321535 /nfs/dbraw/zinc/32/15/35/259321535.db2.gz WTHTXGZYPCKWHZ-UHFFFAOYSA-N 0 0 235.290 2.956 40 30 BFEBRN Cc1nc(OCc2ccccc2)ccc1C#N ZINC000072224458 259322147 /nfs/dbraw/zinc/32/21/47/259322147.db2.gz WMQZDIYFOCJORD-UHFFFAOYSA-N 0 0 224.263 2.841 40 30 BFEBRN CN(c1ccccc1)c1ccc(/C=N/O)cn1 ZINC000072225317 259322406 /nfs/dbraw/zinc/32/24/06/259322406.db2.gz UNWNPDPLRAHIIS-XNTDXEJSSA-N 0 0 227.267 2.658 40 30 BFEBRN CC(=O)/C=C\C1=C(C)CCC(=O)C1(C)C ZINC000012495186 342852796 /nfs/dbraw/zinc/85/27/96/342852796.db2.gz LXKZETAGHZUBOQ-SREVYHEPSA-N 0 0 206.285 2.837 40 30 BFEBRN C=CCn1c(=S)sc2c1NC=N[C@H]2S ZINC000017217290 342922454 /nfs/dbraw/zinc/92/24/54/342922454.db2.gz IVARXRNWUSMIOK-ZETCQYMHSA-N 0 0 243.382 2.656 40 30 BFEBRN C/N=C1/c2ccccc2[C@@]2(c3ccccc3)[C@@H]1N2C ZINC000016920394 342917228 /nfs/dbraw/zinc/91/72/28/342917228.db2.gz QEXUUISPQMKPAE-KVQREMKRSA-N 0 0 248.329 2.677 40 30 BFEBRN C/C=C(\CC)[C@@](C#N)(CC)C(=O)OCC ZINC000017162129 342921368 /nfs/dbraw/zinc/92/13/68/342921368.db2.gz BNJALDIQJCOAEB-DJTWPOEFSA-N 0 0 209.289 2.826 40 30 BFEBRN C=CCC1=C(C)[C@@H](OC(=O)C=C(C)C)CC1=O ZINC000002042317 187245487 /nfs/dbraw/zinc/24/54/87/187245487.db2.gz KOQJNCZDVLZJIM-ZDUSSCGKSA-N 0 0 234.295 2.730 40 30 BFEBRN N#CCC[C@@H](CC#N)C1([N+](=O)[O-])CCCCC1 ZINC000005566712 187248132 /nfs/dbraw/zinc/24/81/32/187248132.db2.gz XYWOIASCGPGSJO-NSHDSACASA-N 0 0 235.287 2.800 40 30 BFEBRN C/C=C(\CC)[C@](C#N)(CC)C(=O)OCC ZINC000016951861 187252104 /nfs/dbraw/zinc/25/21/04/187252104.db2.gz BNJALDIQJCOAEB-SBKJXLNCSA-N 0 0 209.289 2.826 40 30 BFEBRN CC(=O)OCC[C@@H](C)CC[C@H]1OC1(C)C ZINC000034612656 343275863 /nfs/dbraw/zinc/27/58/63/343275863.db2.gz MRGMCVIMBUZMEC-GXSJLCMTSA-N 0 0 214.305 2.533 40 30 BFEBRN CC(=O)OCC[C@H](C)CC[C@@H]1OC1(C)C ZINC000034612663 343275871 /nfs/dbraw/zinc/27/58/71/343275871.db2.gz MRGMCVIMBUZMEC-KOLCDFICSA-N 0 0 214.305 2.533 40 30 BFEBRN CCOc1ccc(NC(=O)C(C)(C)C#N)cc1 ZINC000042091532 343429160 /nfs/dbraw/zinc/42/91/60/343429160.db2.gz DQXHLKTZSWHPHJ-UHFFFAOYSA-N 0 0 232.283 2.574 40 30 BFEBRN COc1cc(/C=N/O)cc(Cl)c1OC(C)C ZINC000013747281 343646747 /nfs/dbraw/zinc/64/67/47/343646747.db2.gz FCHGETRXSCIEMI-AWNIVKPZSA-N 0 0 243.690 2.944 40 30 BFEBRN C[C@H]1CC[C@H]1COc1cccc(C#N)c1 ZINC000096526451 187289110 /nfs/dbraw/zinc/28/91/10/187289110.db2.gz VZDSLOFYZRUPDF-JQWIXIFHSA-N 0 0 201.269 2.983 40 30 BFEBRN N#Cc1ccc(C2CC2)nc1Br ZINC000098179559 187290794 /nfs/dbraw/zinc/29/07/94/187290794.db2.gz BFAWGPCKUGNEST-UHFFFAOYSA-N 0 0 223.073 2.593 40 30 BFEBRN CC(=CNC(C)C)C(=O)c1ccccc1 ZINC000004262718 187302539 /nfs/dbraw/zinc/30/25/39/187302539.db2.gz HHRKTKYHSQZMND-LUAWRHEFSA-N 0 0 203.285 2.771 40 30 BFEBRN C#C[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000083052853 345913915 /nfs/dbraw/zinc/91/39/15/345913915.db2.gz UCHRPTFVDWKFDF-VIFPVBQESA-N 0 0 201.052 2.660 40 30 BFEBRN C=C(C)COC(=O)COc1ccc(Cl)cc1 ZINC000001693811 187364475 /nfs/dbraw/zinc/36/44/75/187364475.db2.gz CKAVWFIDSGRYSD-UHFFFAOYSA-N 0 0 240.686 2.838 40 30 BFEBRN C/N=C1/S/C(=C/c2ccc(C)cc2)C(=O)N1C ZINC000408929692 346348214 /nfs/dbraw/zinc/34/82/14/346348214.db2.gz MQIIQXPTPSJDRL-ZOBWXTBZSA-N 0 0 246.335 2.527 40 30 BFEBRN COc1ccc(C2(C#N)CC2)cc1Cl ZINC000106889272 538011938 /nfs/dbraw/zinc/01/19/38/538011938.db2.gz PJFKKMKJEMSLAF-UHFFFAOYSA-N 0 0 207.660 2.904 40 30 BFEBRN Cc1csc(/N=C/c2ccc([N+](=O)[O-])o2)n1 ZINC000016998912 179762328 /nfs/dbraw/zinc/76/23/28/179762328.db2.gz OPWJYYKBJLEFLH-ONNFQVAWSA-N 0 0 237.240 2.703 40 30 BFEBRN N#CCCSC(=S)C1=C(N)CCC1 ZINC000001567301 190972222 /nfs/dbraw/zinc/97/22/22/190972222.db2.gz BXYQFEVQIURBAI-ZETCQYMHSA-N 0 0 212.343 2.781 40 30 in-vitro BFEBRN C=C(Br)CCCC1OCCCO1 ZINC000038813454 350324330 /nfs/dbraw/zinc/32/43/30/350324330.db2.gz FRFHOGHIPUPVNU-UHFFFAOYSA-N 0 0 235.121 2.828 40 30 BFEBRN Cc1ccc(-c2nc(=S)[nH]c(N)c2C#N)cc1 ZINC000033948597 350462509 /nfs/dbraw/zinc/46/25/09/350462509.db2.gz VHFGQVKCHHHGJG-UHFFFAOYSA-N 0 0 242.307 2.568 40 30 BFEBRN Cc1occc1C(=O)Nc1ccc(CC#N)cc1 ZINC000048463154 180538898 /nfs/dbraw/zinc/53/88/98/180538898.db2.gz JNAPYNLGZFQDMI-UHFFFAOYSA-N 0 0 240.262 2.906 40 30 BFEBRN C=CCOC(=O)[C@@H](O)[C@H](CC)CCCCC ZINC000001687135 187583484 /nfs/dbraw/zinc/58/34/84/187583484.db2.gz NVXIZKYCSXQIKE-NEPJUHHUSA-N 0 0 228.332 2.683 40 30 BFEBRN CN(C)c1ccc(/C=N/N=C/c2ccco2)cc1 ZINC000001709393 187583545 /nfs/dbraw/zinc/58/35/45/187583545.db2.gz YGENLWYNHAZKMQ-RWPWKDLBSA-N 0 0 241.294 2.799 40 30 BFEBRN CC(=O)OCC[C@H](C)CC[C@H]1OC1(C)C ZINC000034612659 187593625 /nfs/dbraw/zinc/59/36/25/187593625.db2.gz MRGMCVIMBUZMEC-MWLCHTKSSA-N 0 0 214.305 2.533 40 30 BFEBRN C=CCN1C(=O)S/C(=C/c2ccc(C)o2)C1=O ZINC000012406975 166351076 /nfs/dbraw/zinc/35/10/76/166351076.db2.gz INYDXLLXTAASCF-JXMROGBWSA-N 0 0 249.291 2.810 40 30 BFEBRN Cn1c(C#N)cc(N)c1Oc1ccc(Cl)cc1 ZINC000225882057 188010157 /nfs/dbraw/zinc/01/01/57/188010157.db2.gz WPLQGOCFEXQINA-UHFFFAOYSA-N 0 0 247.685 2.925 40 30 BFEBRN FC(F)COC(F)(F)[C@@H](F)C(F)(F)F ZINC000103538421 180901941 /nfs/dbraw/zinc/90/19/41/180901941.db2.gz ZECYXTJLYXGPOQ-VKHMYHEASA-N 0 0 232.070 2.761 40 30 BFEBRN CCCCC1(CC)C(C#N)(C#N)C1(C#N)C#N ZINC000001643325 188273890 /nfs/dbraw/zinc/27/38/90/188273890.db2.gz DEENIIHVKAYHBP-UHFFFAOYSA-N 0 0 226.283 2.654 40 30 BFEBRN C(=N\OCc1ccccc1)\c1cccnc1 ZINC000004758426 188276946 /nfs/dbraw/zinc/27/69/46/188276946.db2.gz KZWHYRYIEHREEV-GDNBJRDFSA-N 0 0 212.252 2.632 40 30 BFEBRN C[C@H](c1ccccc1)n1ccnc1CC#N ZINC000013281743 188279567 /nfs/dbraw/zinc/27/95/67/188279567.db2.gz VVYSZQGNFYGCFX-LLVKDONJSA-N 0 0 211.268 2.558 40 30 BFEBRN CC(=O)Oc1ccc(/C=C(\C)C(C)=O)cc1 ZINC000016990295 188280336 /nfs/dbraw/zinc/28/03/36/188280336.db2.gz IJCWMRYUMHIUJK-CMDGGOBGSA-N 0 0 218.252 2.604 40 30 BFEBRN CCc1cc(Br)ccc1C#N ZINC000039101420 188290755 /nfs/dbraw/zinc/29/07/55/188290755.db2.gz AUVHFKHIXUZCKD-UHFFFAOYSA-N 0 0 210.074 2.883 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@@H]3O[C@]3(C)CC/C=C(/C)CC[C@H]12 ZINC000071789706 188259263 /nfs/dbraw/zinc/25/92/63/188259263.db2.gz KTEXNACQROZXEV-ZKSNVIRWSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN CC(C)/N=C/c1cc(Br)ccc1O ZINC000101548009 188323015 /nfs/dbraw/zinc/32/30/15/188323015.db2.gz NPNNRVDKWVPVJP-WUXMJOGZSA-N 0 0 242.116 2.982 40 30 BFEBRN C/C(C[C@H](O)c1ccc2ccccc2n1)=N/O ZINC000100547971 188334305 /nfs/dbraw/zinc/33/43/05/188334305.db2.gz BRHKOJCUSVQRPC-GRRFOWRYSA-N 0 0 230.267 2.508 40 30 BFEBRN C=CC[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000019875938 188352381 /nfs/dbraw/zinc/35/23/81/188352381.db2.gz FUFCGCZEOSMUDF-UHFFFAOYSA-N 0 0 232.110 2.975 40 30 BFEBRN N#Cc1ccc2c(ccn2Cc2cccnc2)c1 ZINC000020479399 188354046 /nfs/dbraw/zinc/35/40/46/188354046.db2.gz ROCJCJOJWXRPJD-UHFFFAOYSA-N 0 0 233.274 2.956 40 30 BFEBRN C=CC[C@@H](O)c1cc(C)c(OC)c(C)c1 ZINC000015441066 188407797 /nfs/dbraw/zinc/40/77/97/188407797.db2.gz PQLNUTKTMGEDQH-GFCCVEGCSA-N 0 0 206.285 2.922 40 30 BFEBRN N#CC1(NC(=O)c2cccc(F)c2)CCCCC1 ZINC000012357022 181030855 /nfs/dbraw/zinc/03/08/55/181030855.db2.gz RGRFDMQJKTUTKF-UHFFFAOYSA-N 0 0 246.285 2.782 40 30 BFEBRN N#CC1(COCc2ccccc2)CCOCC1 ZINC000085390510 181028538 /nfs/dbraw/zinc/02/85/38/181028538.db2.gz XCWUYAWWRULXFT-UHFFFAOYSA-N 0 0 231.295 2.524 40 30 BFEBRN N#CC1(C(=O)c2cccc(Cl)c2)CCOCC1 ZINC000085395797 181028730 /nfs/dbraw/zinc/02/87/30/181028730.db2.gz DIWNZWDSWPOSFJ-UHFFFAOYSA-N 0 0 249.697 2.843 40 30 BFEBRN N#CCC(=O)c1cc(F)ccc1C(F)(F)F ZINC000169801617 181034525 /nfs/dbraw/zinc/03/45/25/181034525.db2.gz QPAUBGUCCOGEJX-UHFFFAOYSA-N 0 0 231.148 2.941 40 30 BFEBRN N#CCC(=O)c1cccn1-c1cccc(F)c1 ZINC000085396824 181034906 /nfs/dbraw/zinc/03/49/06/181034906.db2.gz QUCTXJBKAJLTCI-UHFFFAOYSA-N 0 0 228.226 2.713 40 30 BFEBRN N#CCc1c[nH]c2c1cccc2Br ZINC000035635639 181047105 /nfs/dbraw/zinc/04/71/05/181047105.db2.gz WBQLSWJJXNSNJL-UHFFFAOYSA-N 0 0 235.084 2.996 40 30 BFEBRN N#C[C@@H](CN1CCCCC1)c1ccccc1 ZINC000003633609 181054770 /nfs/dbraw/zinc/05/47/70/181054770.db2.gz XAAVYEVTYRGXRW-AWEZNQCLSA-N 0 0 214.312 2.780 40 30 BFEBRN N#CCc1cccc(CC#N)c1Br ZINC000001613634 181048868 /nfs/dbraw/zinc/04/88/68/181048868.db2.gz BOPUVURABONJSQ-UHFFFAOYSA-N 0 0 235.084 2.581 40 30 BFEBRN N#CCc1cccc(C(F)(F)F)c1[N+](=O)[O-] ZINC000169801721 181049051 /nfs/dbraw/zinc/04/90/51/181049051.db2.gz ZYARJAMWBYPWQC-UHFFFAOYSA-N 0 0 230.145 2.680 40 30 BFEBRN N#C[C@H](C(=O)c1ccccn1)c1ccccc1 ZINC000003844312 181062477 /nfs/dbraw/zinc/06/24/77/181062477.db2.gz HJIUXGYRVYCLHJ-LBPRGKRZSA-N 0 0 222.247 2.572 40 30 BFEBRN N#Cc1c(N)cccc1SC(F)(F)F ZINC000036533723 181077706 /nfs/dbraw/zinc/07/77/06/181077706.db2.gz VSESFVXQDYGDLQ-UHFFFAOYSA-N 0 0 218.203 2.752 40 30 BFEBRN N#Cc1ccc2c(c1)C(=O)c1ccccc1-2 ZINC000001673251 181131199 /nfs/dbraw/zinc/13/11/99/181131199.db2.gz RMZLHDBVSQZQMT-UHFFFAOYSA-N 0 0 205.216 2.770 40 30 BFEBRN N#Cc1ccccc1-c1ccc(CO)cc1 ZINC000001259384 181144270 /nfs/dbraw/zinc/14/42/70/181144270.db2.gz FNDNKJXHTMOHKZ-UHFFFAOYSA-N 0 0 209.248 2.718 40 30 BFEBRN N#Cc1ccccc1CO/N=C/c1ccco1 ZINC000009452021 181146659 /nfs/dbraw/zinc/14/66/59/181146659.db2.gz PLIOUCCQXAMIPG-OQLLNIDSSA-N 0 0 226.235 2.702 40 30 BFEBRN N#Cc1cn(-c2ccc(F)c(Cl)c2)cn1 ZINC000217747418 181161912 /nfs/dbraw/zinc/16/19/12/181161912.db2.gz BKOPHIYLDRPGLR-UHFFFAOYSA-N 0 0 221.622 2.536 40 30 BFEBRN N#Cc1cn(-c2ccc(Br)cc2)cn1 ZINC000217748057 181161279 /nfs/dbraw/zinc/16/12/79/181161279.db2.gz QNADTSOUXOYBDM-UHFFFAOYSA-N 0 0 248.083 2.506 40 30 BFEBRN N#Cc1ncc(-c2ccccc2)nc1Cl ZINC000001601543 181169868 /nfs/dbraw/zinc/16/98/68/181169868.db2.gz BFFKRTUDEQYKEU-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1n[nH]nc1-c1ccc(Cl)cc1Cl ZINC000096524711 181166738 /nfs/dbraw/zinc/16/67/38/181166738.db2.gz OEJBGTSORNMAFS-UHFFFAOYSA-N 0 0 239.065 2.650 40 30 BFEBRN C=C(C)CNC(=O)[C@@H]1CC(C)=C[C@H](C)[C@H]1C ZINC000001675048 355910417 /nfs/dbraw/zinc/91/04/17/355910417.db2.gz PJHLTAMDZJWCNG-YNEHKIRRSA-N 0 0 221.344 2.917 40 30 BFEBRN N#Cc1cncc(Oc2cccc(C=O)c2)c1 ZINC000685937778 538762765 /nfs/dbraw/zinc/76/27/65/538762765.db2.gz QSMCDJLDDOEVPD-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN COC1(OC)CC(C#N)(c2c(C)cccc2C)C1 ZINC000685937225 538758338 /nfs/dbraw/zinc/75/83/38/538758338.db2.gz NYTPVPRQRLSUIY-UHFFFAOYSA-N 0 0 245.322 2.848 40 30 BFEBRN O=C(/C=C\c1ccccc1)c1ccccn1 ZINC000012416774 181849537 /nfs/dbraw/zinc/84/95/37/181849537.db2.gz UYYLCENCUQKANA-KTKRTIGZSA-N 0 0 209.248 2.978 40 30 BFEBRN C=CC[C@@](C#N)(C(=O)OCC)/C(C)=C\C ZINC000016930610 205461520 /nfs/dbraw/zinc/46/15/20/205461520.db2.gz GDDASZVCTRBTHO-GYGFLDJKSA-N 0 0 207.273 2.602 40 30 BFEBRN CN(C)c1ccc(/C(=N/O)c2ccccc2)cc1 ZINC000013154316 205466676 /nfs/dbraw/zinc/46/66/76/205466676.db2.gz BWFJUJNDYYZWQU-FOCLMDBBSA-N 0 0 240.306 2.979 40 30 BFEBRN O=[N+]([O-])c1ccc(/C=N\N=C\c2ccco2)cc1 ZINC000005030339 182927857 /nfs/dbraw/zinc/92/78/57/182927857.db2.gz ZGMLBZYISUQBET-NBPWYHHBSA-N 0 0 243.222 2.641 40 30 BFEBRN OCCC[C@@](F)(OC(F)(F)F)C(F)(F)F ZINC000002530914 183062731 /nfs/dbraw/zinc/06/27/31/183062731.db2.gz IIBSDQLPUUEGOR-SCSAIBSYSA-N 0 0 244.106 2.523 40 30 BFEBRN CCCCn1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865103 169031927 /nfs/dbraw/zinc/03/19/27/169031927.db2.gz HHCZCRSXTBELAC-UHFFFAOYSA-N 0 0 246.358 2.732 40 30 BFEBRN CCCCn1c(C#N)cc(C=O)c1CC ZINC000225303599 169031939 /nfs/dbraw/zinc/03/19/39/169031939.db2.gz VPUGMRNFGDCSJS-UHFFFAOYSA-N 0 0 204.273 2.535 40 30 BFEBRN CCCCn1c(Br)c(N)cc1C#N ZINC000225889283 169032386 /nfs/dbraw/zinc/03/23/86/169032386.db2.gz XUIUVDHFFRWIAA-UHFFFAOYSA-N 0 0 242.120 2.505 40 30 BFEBRN Oc1ccccc1/C=N/N1CCCCCC1 ZINC000001627398 183299764 /nfs/dbraw/zinc/29/97/64/183299764.db2.gz CEMKEHGRUBOXAS-SDNWHVSQSA-N 0 0 218.300 2.602 40 30 BFEBRN CCCN1c2ccc(C)cc2[C@H](CC#N)C1=O ZINC000218748722 169184285 /nfs/dbraw/zinc/18/42/85/169184285.db2.gz DEFKJOMREUNLMT-NSHDSACASA-N 0 0 228.295 2.749 40 30 BFEBRN CCC[C@@H](C#N)OC(=O)c1ccccc1 ZINC000001683102 169342514 /nfs/dbraw/zinc/34/25/14/169342514.db2.gz KLBPTYDKNMTJIP-NSHDSACASA-N 0 0 203.241 2.536 40 30 BFEBRN CCC[C@@H](C)Nc1ccc(C#N)cc1N ZINC000035674320 169371289 /nfs/dbraw/zinc/37/12/89/169371289.db2.gz TTWILBHHWHGNFZ-SECBINFHSA-N 0 0 203.289 2.741 40 30 BFEBRN CC(C)(C)OC(=O)N1CCc2c1cccc2C#N ZINC000026894140 166655286 /nfs/dbraw/zinc/65/52/86/166655286.db2.gz XWZXYKIMTSTFPM-UHFFFAOYSA-N 0 0 244.294 2.856 40 30 BFEBRN CC(C)(C)OC(=O)N[C@@H](C#N)C1CCCC1 ZINC000044137772 166663743 /nfs/dbraw/zinc/66/37/43/166663743.db2.gz OQTNMAOGVPWMIA-JTQLQIEISA-N 0 0 224.304 2.593 40 30 BFEBRN CCOP(=O)(OCC)[C@@H](C#N)OC(C)(C)C ZINC000001610938 383913155 /nfs/dbraw/zinc/91/31/55/383913155.db2.gz XKFOVAFSZZPVTI-VIFPVBQESA-N 0 0 249.247 2.917 40 30 BFEBRN CC(C)(C)OC(=O)N1CCC[C@H](CS)C1 ZINC000071485011 383991263 /nfs/dbraw/zinc/99/12/63/383991263.db2.gz CTGQIKIVZPEWJZ-VIFPVBQESA-N 0 0 231.361 2.563 40 30 BFEBRN O=[N+]([O-])c1cccc(CO/N=C/c2ccco2)c1 ZINC000408588020 384018343 /nfs/dbraw/zinc/01/83/43/384018343.db2.gz AZMXNWCSDPKTIW-MDWZMJQESA-N 0 0 246.222 2.739 40 30 BFEBRN CC(C)[C@@H]1CC[C@H](C)C[C@H]1OC(=O)CC#N ZINC000003846265 384028835 /nfs/dbraw/zinc/02/88/35/384028835.db2.gz KCZNYQIXVJEFPW-SDDRHHMPSA-N 0 0 223.316 2.904 40 30 BFEBRN Cc1ccc(S(=O)(=O)OCCC2CC2)cc1 ZINC000091302552 384113900 /nfs/dbraw/zinc/11/39/00/384113900.db2.gz JVOCWIRGDNWGKH-UHFFFAOYSA-N 0 0 240.324 2.500 40 30 BFEBRN CCC[C@H](C#N)OC(=O)c1ccccc1 ZINC000005560998 384121799 /nfs/dbraw/zinc/12/17/99/384121799.db2.gz KLBPTYDKNMTJIP-LLVKDONJSA-N 0 0 203.241 2.536 40 30 BFEBRN O=C[C@H]1C[C@H]1c1ccc(Br)cc1 ZINC000071621227 384224108 /nfs/dbraw/zinc/22/41/08/384224108.db2.gz NLMMXUBXFPXMCD-SCZZXKLOSA-N 0 0 225.085 2.752 40 30 BFEBRN Cc1cc(N2CCCC2)c(F)cc1C=NO ZINC000409371852 384240755 /nfs/dbraw/zinc/24/07/55/384240755.db2.gz AAHYUVDTPCNMIH-UHFFFAOYSA-N 0 0 222.263 2.542 40 30 BFEBRN Cc1n[nH]c(C)c1/N=C/c1ccc2c(c1)OCO2 ZINC000001100278 384369339 /nfs/dbraw/zinc/36/93/39/384369339.db2.gz KKEPPADXEOESOX-MKMNVTDBSA-N 0 0 243.266 2.506 40 30 BFEBRN C=CC(C)(C)c1cc(C=O)c(O)cc1OC ZINC000514288087 384404447 /nfs/dbraw/zinc/40/44/47/384404447.db2.gz NQCTZDWRJAXBST-UHFFFAOYSA-N 0 0 220.268 2.677 40 30 biogenic,in-vitro BFEBRN CC(=NNc1ccccc1)c1ccncc1 ZINC000016137202 384453218 /nfs/dbraw/zinc/45/32/18/384453218.db2.gz RATLFQUOTFXXDX-RVDMUPIBSA-N 0 0 211.268 2.918 40 30 BFEBRN O=C1CCCC1=CNc1ccc([N+](=O)[O-])cc1 ZINC000101515910 384428456 /nfs/dbraw/zinc/42/84/56/384428456.db2.gz MMBGXJRDDJXSSI-HJWRWDBZSA-N 0 0 232.239 2.644 40 30 BFEBRN N#Cc1c[nH]c2c1cccc2Br ZINC000082598813 384478867 /nfs/dbraw/zinc/47/88/67/384478867.db2.gz ZOUGHHCYTWBLDT-UHFFFAOYSA-N 0 0 221.057 2.802 40 30 BFEBRN Cc1cc([N+](=O)[O-])c(CC#N)cc1Cl ZINC000199554770 384521448 /nfs/dbraw/zinc/52/14/48/384521448.db2.gz LDNUPUGRGUPYEP-UHFFFAOYSA-N 0 0 210.620 2.623 40 30 BFEBRN O/N=C1/c2ccccc2-c2ccccc2/C1=N/O ZINC000101481768 384673928 /nfs/dbraw/zinc/67/39/28/384673928.db2.gz CFZZKFOEDDHUAM-VMNXYWKNSA-N 0 0 238.246 2.724 40 30 BFEBRN O/N=C1/CCC=CCC[C@H]1Sc1ncccn1 ZINC000100964711 384659733 /nfs/dbraw/zinc/65/97/33/384659733.db2.gz HUHCAQVIYDUETR-QKKLHOSSSA-N 0 0 249.339 2.898 40 30 BFEBRN CCCCCCCCCc1n(O)cc[n+]1[O-] ZINC000103009051 384743007 /nfs/dbraw/zinc/74/30/07/384743007.db2.gz AUHHJYAIEWXBHR-UHFFFAOYSA-N 0 0 226.320 2.652 40 30 BFEBRN CO[P@@](C)(=O)/C(Cc1ccccc1)=N/O ZINC000104310117 384822552 /nfs/dbraw/zinc/82/25/52/384822552.db2.gz NFNSCRWAQXPMNQ-AUECHBEKSA-N 0 0 227.200 2.571 40 30 BFEBRN C=CCOc1cc(Cl)ccc1NC(C)=O ZINC000068602696 384787619 /nfs/dbraw/zinc/78/76/19/384787619.db2.gz CEVZVJKPWRKVFK-UHFFFAOYSA-N 0 0 225.675 2.863 40 30 BFEBRN O=C1C=C(NNc2ccc([N+](=O)[O-])cc2)CCC1 ZINC000103919783 384788687 /nfs/dbraw/zinc/78/86/87/384788687.db2.gz KEDYRZLMUGGAQM-GXDHUFHOSA-N 0 0 247.254 2.506 40 30 BFEBRN O/N=C\c1ccc(Cc2ccccc2)o1 ZINC000104127760 384802619 /nfs/dbraw/zinc/80/26/19/384802619.db2.gz BSPQWRTYKWHYSW-LCYFTJDESA-N 0 0 201.225 2.679 40 30 BFEBRN CCCCC(O)(CCCC)/C(C)=N\O ZINC000104200806 384810289 /nfs/dbraw/zinc/81/02/89/384810289.db2.gz HXFOAVBFYXPPEY-BENRWUELSA-N 0 0 201.310 2.948 40 30 BFEBRN O/N=C1\c2ccccc2-c2ccc(O)cc21 ZINC000084460110 384870474 /nfs/dbraw/zinc/87/04/74/384870474.db2.gz UQUMVFGOCCTDTB-BUHFOSPRSA-N 0 0 211.220 2.599 40 30 BFEBRN CC1(C)CC(=O)C2=C(C1)OC(C)(C)C=C2 ZINC000026897672 384887693 /nfs/dbraw/zinc/88/76/93/384887693.db2.gz YAYCNUNJYZSAIP-UHFFFAOYSA-N 0 0 206.285 2.995 40 30 BFEBRN Cc1cc(N(C)c2ccccc2)ncc1/C=N/O ZINC000072223331 385113439 /nfs/dbraw/zinc/11/34/39/385113439.db2.gz JEOHIPFDDSZYEJ-MHWRWJLKSA-N 0 0 241.294 2.966 40 30 BFEBRN O=Cc1ccc(C=NNc2ccccc2)cc1 ZINC000031670007 385095434 /nfs/dbraw/zinc/09/54/34/385095434.db2.gz AUYRJHAJSCNGEN-GDNBJRDFSA-N 0 0 224.263 2.945 40 30 BFEBRN Cc1ccc(OCC2(C#N)CCOCC2)cc1 ZINC000085390524 385156344 /nfs/dbraw/zinc/15/63/44/385156344.db2.gz ZKVNRLSJDZUDOC-UHFFFAOYSA-N 0 0 231.295 2.694 40 30 BFEBRN O=C[C@H]1C[C@H]1c1cccc(Br)c1 ZINC000096530094 385285018 /nfs/dbraw/zinc/28/50/18/385285018.db2.gz PMWAAQNRSYMNAH-SCZZXKLOSA-N 0 0 225.085 2.752 40 30 BFEBRN COc1ccc(/N=C\c2cc(C)n(C)c2C)cn1 ZINC000408789906 385297833 /nfs/dbraw/zinc/29/78/33/385297833.db2.gz ONMPDVDQQNAHAV-NVNXTCNLSA-N 0 0 243.310 2.796 40 30 BFEBRN Cc1csc(N=NC(C)c2ccc(O)cc2)n1 ZINC000409062729 385466781 /nfs/dbraw/zinc/46/67/81/385466781.db2.gz ZUXOQSBQCAIUEA-NTEUORMPSA-N 0 0 247.323 2.993 40 30 BFEBRN O=C1CCCC1=CNCc1ccc(F)cc1 ZINC000409175710 385500658 /nfs/dbraw/zinc/50/06/58/385500658.db2.gz AQLMAYXRBKGQAU-LUAWRHEFSA-N 0 0 219.259 2.552 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)C(CCC(C)=O)=CC[C@H]12 ZINC000000898680 385598144 /nfs/dbraw/zinc/59/81/44/385598144.db2.gz AVFIYMSJDDGDBQ-OWYVNGRQSA-N 0 0 248.322 2.810 40 30 biogenic,in-vitro BFEBRN CCCn1c(C#N)cc(N)c1N1CCC(C)CC1 ZINC000225866429 386224269 /nfs/dbraw/zinc/22/42/69/386224269.db2.gz LETSSZDMGYCCKM-UHFFFAOYSA-N 0 0 246.358 2.588 40 30 BFEBRN C=C(C)CNC(=S)N(C)C1CCCCC1 ZINC000006022344 386821689 /nfs/dbraw/zinc/82/16/89/386821689.db2.gz VTAYVPVJLQRDIK-UHFFFAOYSA-N 0 0 226.389 2.702 40 30 BFEBRN COC(=O)CC[C@@H](C#N)c1cccc(Cl)c1 ZINC000575436635 387117080 /nfs/dbraw/zinc/11/70/80/387117080.db2.gz MDGRHEYEJDWBIF-JTQLQIEISA-N 0 0 237.686 2.900 40 30 BFEBRN CCOc1ccccc1-n1cccc1C#N ZINC000223736708 387181353 /nfs/dbraw/zinc/18/13/53/387181353.db2.gz VEMSIEGFRKUXHK-UHFFFAOYSA-N 0 0 212.252 2.748 40 30 BFEBRN CN(CCC#N)c1ccc(C(F)F)cc1 ZINC000575628879 387827391 /nfs/dbraw/zinc/82/73/91/387827391.db2.gz FLKSHSGVSUFLNQ-UHFFFAOYSA-N 0 0 210.227 2.974 40 30 BFEBRN CCn1cnc2cc(C#N)c(Cl)cc21 ZINC000137738626 387908865 /nfs/dbraw/zinc/90/88/65/387908865.db2.gz ZLUQKBHBLQNGKA-UHFFFAOYSA-N 0 0 205.648 2.581 40 30 BFEBRN COC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000003162942 388367232 /nfs/dbraw/zinc/36/72/32/388367232.db2.gz XOLIWKFHMCRDCQ-UHFFFAOYSA-N 0 0 236.296 2.677 40 30 BFEBRN N#C[C@H]1CCC[C@@H]1NCc1ccc(Cl)nc1 ZINC000216714395 388584942 /nfs/dbraw/zinc/58/49/42/388584942.db2.gz KWQZBPXEJYTMPW-MNOVXSKESA-N 0 0 235.718 2.517 40 30 BFEBRN Cc1cc(Br)c(C#N)cc1C ZINC000073641561 388641809 /nfs/dbraw/zinc/64/18/09/388641809.db2.gz FFAGIQJTJYGSOQ-UHFFFAOYSA-N 0 0 210.074 2.938 40 30 BFEBRN N#C[C@H](C(=O)c1cccnc1)c1cccc(F)c1 ZINC000037346749 388642564 /nfs/dbraw/zinc/64/25/64/388642564.db2.gz KFZBXSFHAQTRJF-ZDUSSCGKSA-N 0 0 240.237 2.711 40 30 BFEBRN C[C@@H]1C[C@@H](C)CN(c2ccc(C#N)cc2N)C1 ZINC000035674212 132268640 /nfs/dbraw/zinc/26/86/40/132268640.db2.gz DYVGLWZQBQRNRH-GHMZBOCLSA-N 0 0 229.327 2.623 40 30 BFEBRN N#Cc1cnoc1N1CCCc2ccccc21 ZINC000000035331 132312345 /nfs/dbraw/zinc/31/23/45/132312345.db2.gz TXWPTDAQOPVPTN-UHFFFAOYSA-N 0 0 225.251 2.631 40 30 BFEBRN Cc1nc(N2CCc3ccccc3C2)ccc1C#N ZINC000072224925 132396701 /nfs/dbraw/zinc/39/67/01/132396701.db2.gz ZLQIACWLKUVLPX-UHFFFAOYSA-N 0 0 249.317 2.824 40 30 BFEBRN C#C[C@@H](O)c1ccc(Cl)cc1Cl ZINC000002042602 166213811 /nfs/dbraw/zinc/21/38/11/166213811.db2.gz ZKTZQWUICGZQHL-SECBINFHSA-N 0 0 201.052 2.660 40 30 BFEBRN C(=N\N1CCCCCC1)\c1cccs1 ZINC000004914676 166229419 /nfs/dbraw/zinc/22/94/19/166229419.db2.gz FRPQKUWSXLTFKR-BENRWUELSA-N 0 0 208.330 2.958 40 30 BFEBRN C(=N/N1CCCCCC1)\c1ccccc1 ZINC000001631175 166229744 /nfs/dbraw/zinc/22/97/44/166229744.db2.gz XFZXAVXWXIAIKO-WYMLVPIESA-N 0 0 202.301 2.897 40 30 BFEBRN C(=N\N1CCCCCC1)\c1ccccc1 ZINC000031659110 166230352 /nfs/dbraw/zinc/23/03/52/166230352.db2.gz XFZXAVXWXIAIKO-OWBHPGMISA-N 0 0 202.301 2.897 40 30 BFEBRN C=CCNC(=O)/C(C)=C(/C)c1ccc(F)cc1 ZINC000002001136 166361153 /nfs/dbraw/zinc/36/11/53/166361153.db2.gz KLVNOTXOIZUNRN-KHPPLWFESA-N 0 0 233.286 2.921 40 30 BFEBRN C=CCNC(=O)CCCOc1ccc(C)cc1C ZINC000001913838 166363027 /nfs/dbraw/zinc/36/30/27/166363027.db2.gz KKARHNQZJPYSBG-UHFFFAOYSA-N 0 0 247.338 2.765 40 30 BFEBRN C=CCNC(=O)[C@@H](CC)Oc1cccc(C)c1C ZINC000030758264 166385295 /nfs/dbraw/zinc/38/52/95/166385295.db2.gz RKKPKUMCPPSNPJ-CYBMUJFWSA-N 0 0 247.338 2.763 40 30 BFEBRN CCC(=O)C(C)=CNCc1ccccc1 ZINC000024717436 168196709 /nfs/dbraw/zinc/19/67/09/168196709.db2.gz ULAJWEQZTMJUTC-LUAWRHEFSA-N 0 0 203.285 2.659 40 30 BFEBRN CCC(C#N)(CC)N(C)C(=O)c1ccccc1 ZINC000001752284 168260996 /nfs/dbraw/zinc/26/09/96/168260996.db2.gz KDSKPUYGURHJOI-UHFFFAOYSA-N 0 0 230.311 2.841 40 30 BFEBRN CC[C@@H]1S/C(=N\c2cc(C)ccc2C)NC1=O ZINC000006870805 171153314 /nfs/dbraw/zinc/15/33/14/171153314.db2.gz VFHPBQQNHUDGRS-NSHDSACASA-N 0 0 248.351 2.933 40 30 BFEBRN CO[C@@H]1CC[C@H](O)[C@H](/C=N/c2ccccc2)C1 ZINC000012433102 174765015 /nfs/dbraw/zinc/76/50/15/174765015.db2.gz QZAYBARGCWFJAC-FUAMCSHVSA-N 0 0 233.311 2.565 40 30 BFEBRN CO[C@@H]1CC[C@H](O)[C@H](/C=N\c2ccccc2)C1 ZINC000104255367 174765226 /nfs/dbraw/zinc/76/52/26/174765226.db2.gz QZAYBARGCWFJAC-ZHEGKQEWSA-N 0 0 233.311 2.565 40 30 BFEBRN CO[C@H]1CC[C@H](O)[C@H](/C=N\c2ccccc2)C1 ZINC000104255374 174894156 /nfs/dbraw/zinc/89/41/56/174894156.db2.gz QZAYBARGCWFJAC-FVHJIWSQSA-N 0 0 233.311 2.565 40 30 BFEBRN COc1cc2c(cc1OC)/C(=N/O)CCCC2 ZINC000103057450 175023826 /nfs/dbraw/zinc/02/38/26/175023826.db2.gz IEMVMJLWBFBJAS-SDNWHVSQSA-N 0 0 235.283 2.609 40 30 BFEBRN COc1ccc(C(C)=NNc2ccncc2)cc1 ZINC000028467748 175046025 /nfs/dbraw/zinc/04/60/25/175046025.db2.gz OVWHGQIHBSJRIE-WJDWOHSUSA-N 0 0 241.294 2.926 40 30 BFEBRN COc1ccc(CN=Nc2nc(C)cs2)cc1 ZINC000006218848 175048845 /nfs/dbraw/zinc/04/88/45/175048845.db2.gz JDMMIMJFRBFCCE-NTUHNPAUSA-N 0 0 247.323 2.906 40 30 BFEBRN COc1ccc(Br)cc1CCC=O ZINC000001700845 175051007 /nfs/dbraw/zinc/05/10/07/175051007.db2.gz VMDDRFMVXWCFRX-UHFFFAOYSA-N 0 0 243.100 2.589 40 30 BFEBRN COc1ccc(Cl)cc1/C=C/C=N/N(C)C ZINC000001709654 175119461 /nfs/dbraw/zinc/11/94/61/175119461.db2.gz HZBWYAATRDJXJH-DLBFRJOTSA-N 0 0 238.718 2.909 40 30 BFEBRN COc1ccc(Cl)cc1CCS ZINC000057491423 175120839 /nfs/dbraw/zinc/12/08/39/175120839.db2.gz DWWRIYSJMLGZGR-UHFFFAOYSA-N 0 0 202.706 2.821 40 30 BFEBRN COc1ccc(Nc2ccc(C#N)cc2N)cc1 ZINC000035674448 175156163 /nfs/dbraw/zinc/15/61/63/175156163.db2.gz JOXOOZSZZLPYJB-UHFFFAOYSA-N 0 0 239.278 2.893 40 30 BFEBRN COc1cccc(C=O)c1OCCCCC#N ZINC000049578623 175249107 /nfs/dbraw/zinc/24/91/07/175249107.db2.gz KSLXCRBURPRMSB-UHFFFAOYSA-N 0 0 233.267 2.580 40 30 BFEBRN COc1cccc(CC2(C#N)CCOCC2)c1 ZINC000085652886 175250676 /nfs/dbraw/zinc/25/06/76/175250676.db2.gz FQNGLIFTCYATOZ-UHFFFAOYSA-N 0 0 231.295 2.558 40 30 BFEBRN COc1cccc(NC(C)=CC(C)=O)c1 ZINC000004235471 175275440 /nfs/dbraw/zinc/27/54/40/175275440.db2.gz SRQPAVQDBFWIJL-CLFYSBASSA-N 0 0 205.257 2.600 40 30 BFEBRN COc1cccc(OCC2(C#N)CCC2)c1 ZINC000085390350 175283159 /nfs/dbraw/zinc/28/31/59/175283159.db2.gz OZEKAWBRJSBBRQ-UHFFFAOYSA-N 0 0 217.268 2.768 40 30 BFEBRN C[C@@H](c1ccccc1)n1ccnc1CC#N ZINC000005890186 176023865 /nfs/dbraw/zinc/02/38/65/176023865.db2.gz VVYSZQGNFYGCFX-NSHDSACASA-N 0 0 211.268 2.558 40 30 BFEBRN C[C@@H]1CC[C@H]1COc1ccc(C#N)cc1 ZINC000096526456 176235848 /nfs/dbraw/zinc/23/58/48/176235848.db2.gz JSQIEDNLUQCLIA-PWSUYJOCSA-N 0 0 201.269 2.983 40 30 BFEBRN COc1ccc(Nc2ccncc2C#N)cc1 ZINC000259765408 323018570 /nfs/dbraw/zinc/01/85/70/323018570.db2.gz QVLIRZZDEMBAEM-UHFFFAOYSA-N 0 0 225.251 2.705 40 30 BFEBRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)CC[C@H]12 ZINC000253393411 534449447 /nfs/dbraw/zinc/44/94/47/534449447.db2.gz XQVSREKNQZKAKU-OURLZOILSA-N 0 0 248.322 2.522 40 30 biogenic,in-vitro BFEBRN N#CCOc1cc(Br)cc(F)c1F ZINC000095734043 526473295 /nfs/dbraw/zinc/47/32/95/526473295.db2.gz PGXQBGIOFQSJOV-UHFFFAOYSA-N 0 0 248.026 2.630 40 30 BFEBRN O/N=C(\Cl)c1c[nH]c2cc(F)ccc12 ZINC000228914628 527588639 /nfs/dbraw/zinc/58/86/39/527588639.db2.gz NWIMSMSYRYDRLN-LCYFTJDESA-N 0 0 212.611 2.682 40 30 BFEBRN C=C1C(=O)O[C@@H]2C=C(C)CC[C@@H](O)C(=C)CC[C@@H]12 ZINC000004098026 979155147 /nfs/dbraw/zinc/15/51/47/979155147.db2.gz JNHKVMWTQCZYHK-BFHYXJOUSA-N 0 0 248.322 2.522 40 30 biogenic,in-vitro BFEBRN N#Cc1ccc2c(c1)[C@H]1CCC=S1(=O)N2 ZINC001503350604 988663396 /nfs/dbraw/zinc/66/33/96/988663396.db2.gz DODDSMNPOPGJFY-IAQYHMDHSA-N 0 0 218.281 2.506 40 30 BFEBRN CCCn1c(C#N)ccc1Cc1ccco1 ZINC000226031233 398192278 /nfs/dbraw/zinc/19/22/78/398192278.db2.gz WBGTUTNKPYFEPG-UHFFFAOYSA-N 0 0 214.268 2.954 40 30 BFEBRN Cc1cc(NC=CC(=O)c2cccs2)on1 ZINC000008301614 178110847 /nfs/dbraw/zinc/11/08/47/178110847.db2.gz RCQJSQQBZXFNOR-PLNGDYQASA-N 0 0 234.280 2.853 40 30 BFEBRN Cc1cc2oc(=O)c(C#N)c(C)c2cc1C ZINC000072226063 178307281 /nfs/dbraw/zinc/30/72/81/178307281.db2.gz GGHGOYSZPZVHJJ-UHFFFAOYSA-N 0 0 213.236 2.590 40 30 BFEBRN CCCc1c(C#N)c([S-])[nH]c(=S)c1C#N ZINC000001561198 342702881 /nfs/dbraw/zinc/70/28/81/342702881.db2.gz FIDJWCIQQASPOD-UHFFFAOYSA-N 0 0 235.337 2.729 40 30 BFEBRN CCCCC[C@@]1(C(=O)OCC)OC1(C)C ZINC000001589690 342704575 /nfs/dbraw/zinc/70/45/75/342704575.db2.gz WMLKUPXOPBTQPQ-LBPRGKRZSA-N 0 0 214.305 2.677 40 30 BFEBRN CC1(C)C[C@@H](Nc2ccccc2)C(C#N)C1=O ZINC000005607550 342767127 /nfs/dbraw/zinc/76/71/27/342767127.db2.gz JEQBRSULBAZRLJ-VXGBXAGGSA-N 0 0 228.295 2.606 40 30 BFEBRN CCCN(CCC)c1ncc(C#N)cc1C ZINC000072222242 259320635 /nfs/dbraw/zinc/32/06/35/259320635.db2.gz ZAJZGDFDDKDOJR-UHFFFAOYSA-N 0 0 217.316 2.888 40 30 BFEBRN Cc1c(C#N)c(=O)oc2cc(OC(C)C)ccc12 ZINC000072226064 259323005 /nfs/dbraw/zinc/32/30/05/259323005.db2.gz KKDRQOUMPFKZJT-UHFFFAOYSA-N 0 0 243.262 2.760 40 30 BFEBRN C[C@@H]1CCC[C@@H](Oc2cncc(C#N)c2)C1 ZINC000242539062 259326175 /nfs/dbraw/zinc/32/61/75/259326175.db2.gz JNCDTVCFMCUZJZ-ZYHUDNBSSA-N 0 0 216.284 2.911 40 30 BFEBRN N#CCCCc1cccc2c1OC(F)(F)O2 ZINC000034597792 342881696 /nfs/dbraw/zinc/88/16/96/342881696.db2.gz XSBGCASZAAERSV-UHFFFAOYSA-N 0 0 225.194 2.854 40 30 BFEBRN CC(C)C(=O)N1c2ccccc2[C@H](C=O)C[C@@H]1C ZINC000217549521 398321672 /nfs/dbraw/zinc/32/16/72/398321672.db2.gz ITIXEQRDDZXHDL-RYUDHWBXSA-N 0 0 245.322 2.750 40 30 BFEBRN Nc1ccc(C(=O)/C=C\c2ccccc2O)cc1 ZINC000017188043 342922127 /nfs/dbraw/zinc/92/21/27/342922127.db2.gz UEOFDRZQHLTIIF-YFHOEESVSA-N 0 0 239.274 2.871 40 30 BFEBRN N#CC1(c2ccnc(C(F)(F)F)c2)CC1 ZINC000095094259 346899363 /nfs/dbraw/zinc/89/93/63/346899363.db2.gz HENOONYQMXNOPG-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN CC(C)(C)OC(=O)N[C@@H](C#N)c1cccs1 ZINC000012357261 343079461 /nfs/dbraw/zinc/07/94/61/343079461.db2.gz OUQMWXLGXNRQPW-QMMMGPOBSA-N 0 0 238.312 2.837 40 30 BFEBRN COC(=O)c1ccc(-c2ccc(/C=N\O)o2)cc1 ZINC000138127752 344323178 /nfs/dbraw/zinc/32/31/78/344323178.db2.gz ABZLYYUUCHUIRT-ZSOIEALJSA-N 0 0 245.234 2.541 40 30 BFEBRN Cc1nc(N(C)Cc2ccccc2)ccc1C#N ZINC000072224431 344516108 /nfs/dbraw/zinc/51/61/08/344516108.db2.gz ZBEUCPBDHARDLS-UHFFFAOYSA-N 0 0 237.306 2.898 40 30 BFEBRN Cc1csc(N=NCc2cccs2)n1 ZINC000004482783 347162327 /nfs/dbraw/zinc/16/23/27/347162327.db2.gz GAHVWBBCLMJFJM-YHYXMXQVSA-N 0 0 223.326 2.959 40 30 BFEBRN CC(=O)c1ccc(Oc2ccc(C#N)cn2)cc1 ZINC000027442081 187407611 /nfs/dbraw/zinc/40/76/11/187407611.db2.gz FZBSLZXPXHUBEM-UHFFFAOYSA-N 0 0 238.246 2.948 40 30 BFEBRN C/C(=N\O)c1ccc(OC(F)(F)F)cc1 ZINC000150235764 350038987 /nfs/dbraw/zinc/03/89/87/350038987.db2.gz UVVGWVHFPSHDQW-AWNIVKPZSA-N 0 0 219.162 2.783 40 30 BFEBRN COc1cc(Cl)c(Cl)cc1C#N ZINC000045957418 350111911 /nfs/dbraw/zinc/11/19/11/350111911.db2.gz NXNFRXRUOUCXMF-UHFFFAOYSA-N 0 0 202.040 2.874 40 30 BFEBRN CSc1ccc(C(=O)C=C(C)O)cc1 ZINC000101002668 191063903 /nfs/dbraw/zinc/06/39/03/191063903.db2.gz CQJJWOQQQAZRDK-XFFZJAGNSA-N 0 0 208.282 2.896 40 30 BFEBRN C=CCCC(=O)Nc1ccc(C(C)=O)cc1 ZINC000059520239 350494544 /nfs/dbraw/zinc/49/45/44/350494544.db2.gz FDMGTNAAASKMQM-UHFFFAOYSA-N 0 0 217.268 2.794 40 30 BFEBRN Cc1ccc(C#CC2(O)CCCC2)cc1 ZINC000005380421 191122342 /nfs/dbraw/zinc/12/23/42/191122342.db2.gz SAHXGLKQCDQTBL-UHFFFAOYSA-N 0 0 200.281 2.652 40 30 BFEBRN CCCCCCCCC[C@H]([NH3+])C(=O)[O-] ZINC000001742220 168651252 /nfs/dbraw/zinc/65/12/52/168651252.db2.gz HASUJDLTAYUWCO-JTQLQIEISA-N 0 0 201.310 2.539 40 30 BFEBRN C=CCc1cc2c(cc1OCC)OCO2 ZINC000001652132 187537802 /nfs/dbraw/zinc/53/78/02/187537802.db2.gz NQROIQBHYPMXGV-UHFFFAOYSA-N 0 0 206.241 2.543 40 30 BFEBRN N#CCC1=NC(=O)/C(=C/c2ccc(F)cc2)S1 ZINC000006606279 187758896 /nfs/dbraw/zinc/75/88/96/187758896.db2.gz NPOWGQJAFLUTTG-YFHOEESVSA-N 0 0 246.266 2.752 40 30 BFEBRN c1ccc2c(c1)CCCC/C2=N\OC[C@@H]1CO1 ZINC000017189153 187761992 /nfs/dbraw/zinc/76/19/92/187761992.db2.gz LTMIGQKLRCCGLK-TZFAWSOVSA-N 0 0 231.295 2.533 40 30 BFEBRN C/C(Cc1ccccc1Br)=N\O ZINC000100090791 187786882 /nfs/dbraw/zinc/78/68/82/187786882.db2.gz BMAOTQUDOBIXCO-YRNVUSSQSA-N 0 0 228.089 2.842 40 30 BFEBRN C=C(C)CNC(=S)N1CCCC[C@@H]1CC ZINC000035585836 188061036 /nfs/dbraw/zinc/06/10/36/188061036.db2.gz ZKCFEWBIZIUASR-NSHDSACASA-N 0 0 226.389 2.702 40 30 BFEBRN N#Cc1ccc(OC(F)F)cc1Cl ZINC000199754289 188072820 /nfs/dbraw/zinc/07/28/20/188072820.db2.gz WBXJFRYWZLASKL-UHFFFAOYSA-N 0 0 203.575 2.813 40 30 BFEBRN C/C=C\c1cc2c(cc1CC#N)OCO2 ZINC000004682979 188102330 /nfs/dbraw/zinc/10/23/30/188102330.db2.gz MNHXCINCHGLVHR-IHWYPQMZSA-N 0 0 201.225 2.514 40 30 BFEBRN O=C1C2=C(C(=O)c3ccccc31)[C@H]1CC[C@@H]2C1 ZINC000006117072 188102529 /nfs/dbraw/zinc/10/25/29/188102529.db2.gz IVURNAYIUXKZSY-DTORHVGOSA-N 0 0 224.259 2.792 40 30 BFEBRN CC(C)(C)n1nc(-c2ccccc2)c(C#N)c1N ZINC000039077143 188110415 /nfs/dbraw/zinc/11/04/15/188110415.db2.gz GKWLZKXCCKYMKG-UHFFFAOYSA-N 0 0 240.310 2.759 40 30 BFEBRN C=CCOC(=O)c1cc(Cl)cc2nc[nH]c21 ZINC000073633946 188114631 /nfs/dbraw/zinc/11/46/31/188114631.db2.gz YSDAGIAVKHLMFL-UHFFFAOYSA-N 0 0 236.658 2.559 40 30 BFEBRN C=CCSc1nc(N)c(C#N)c(CCCC)n1 ZINC000225892800 188155621 /nfs/dbraw/zinc/15/56/21/188155621.db2.gz WERYOWAALPBATJ-UHFFFAOYSA-N 0 0 248.355 2.551 40 30 BFEBRN Cn1ncc(C#C[Si](C)(C)C)c1C1CC1 ZINC000203600079 188231963 /nfs/dbraw/zinc/23/19/63/188231963.db2.gz IBPXZDHPMXQZGY-UHFFFAOYSA-N 0 0 218.376 2.526 40 30 BFEBRN C=C1OC(=O)O[C@]1(C)CCc1ccco1 ZINC000001235114 188224904 /nfs/dbraw/zinc/22/49/04/188224904.db2.gz ILMWWGHWJGRLHO-LLVKDONJSA-N 0 0 208.213 2.651 40 30 BFEBRN C=C(C)CNC(=S)N1[C@H](C)CCC[C@H]1C ZINC000006468245 188225413 /nfs/dbraw/zinc/22/54/13/188225413.db2.gz YWSAZLGRVPIBES-GHMZBOCLSA-N 0 0 226.389 2.700 40 30 BFEBRN N#CCCCCOc1ccc(C#N)cc1 ZINC000042301181 188476770 /nfs/dbraw/zinc/47/67/70/188476770.db2.gz ASDVDUGFJCFBFL-UHFFFAOYSA-N 0 0 200.241 2.631 40 30 BFEBRN C[C@H]1CC[C@H]1COc1ccccc1C#N ZINC000096526443 188501506 /nfs/dbraw/zinc/50/15/06/188501506.db2.gz IKGUADOPLFWHMY-JQWIXIFHSA-N 0 0 201.269 2.983 40 30 BFEBRN N#CC1(c2cccc(F)c2)CCC(=O)CC1 ZINC000077324644 181031929 /nfs/dbraw/zinc/03/19/29/181031929.db2.gz BFLZLPZXLOXUHM-UHFFFAOYSA-N 0 0 217.243 2.730 40 30 BFEBRN N#CC1(c2ccc(OC(F)F)cc2)CC1 ZINC000020429394 181032113 /nfs/dbraw/zinc/03/21/13/181032113.db2.gz LGCWEUNVNKMALH-UHFFFAOYSA-N 0 0 209.195 2.843 40 30 BFEBRN N#CC1(c2ccc(NC(=O)C3CC3)cc2)CC1 ZINC000222969576 181031664 /nfs/dbraw/zinc/03/16/64/181031664.db2.gz WVNJKDIXSFORSE-UHFFFAOYSA-N 0 0 226.279 2.590 40 30 BFEBRN N#CC1(C(=O)Nc2ccccc2Cl)CC1 ZINC000156826487 181028997 /nfs/dbraw/zinc/02/89/97/181028997.db2.gz SGRIYOZQPJKONP-UHFFFAOYSA-N 0 0 220.659 2.582 40 30 BFEBRN N#CC1(N2CCCCC2)Cc2ccccc2C1 ZINC000037374899 181029226 /nfs/dbraw/zinc/02/92/26/181029226.db2.gz OTEIRZKSCWXGDQ-UHFFFAOYSA-N 0 0 226.323 2.533 40 30 BFEBRN N#CC1CCN(C(=O)c2ccc(Cl)cc2)CC1 ZINC000032104209 181033015 /nfs/dbraw/zinc/03/30/15/181033015.db2.gz AFHSTOOVKQFRTQ-UHFFFAOYSA-N 0 0 248.713 2.716 40 30 BFEBRN N#CC[C@@H]1CCCN1C(=O)OCc1ccccc1 ZINC000026895428 181045064 /nfs/dbraw/zinc/04/50/64/181045064.db2.gz DBEGMXHOBRLDCW-ZDUSSCGKSA-N 0 0 244.294 2.701 40 30 BFEBRN N#Cc1c(Br)cncc1C1CC1 ZINC000091692726 181072565 /nfs/dbraw/zinc/07/25/65/181072565.db2.gz FXBWXMNXNUKNLG-UHFFFAOYSA-N 0 0 223.073 2.593 40 30 BFEBRN N#Cc1c(Cl)cncc1-c1ccc(O)cc1 ZINC000091690830 181073751 /nfs/dbraw/zinc/07/37/51/181073751.db2.gz JZPWVRNKOJTETG-UHFFFAOYSA-N 0 0 230.654 2.979 40 30 BFEBRN N#Cc1c(Cl)nc(C2CC2)c2c1CCOC2 ZINC000096509706 181073862 /nfs/dbraw/zinc/07/38/62/181073862.db2.gz IBJWXOUPNMLCST-UHFFFAOYSA-N 0 0 234.686 2.557 40 30 BFEBRN N#Cc1cc(-n2cccc2)ccc1N1CCCC1 ZINC000226279980 181081429 /nfs/dbraw/zinc/08/14/29/181081429.db2.gz QLOCGRBBVYSEID-UHFFFAOYSA-N 0 0 237.306 2.949 40 30 BFEBRN N#Cc1c(N)ccc(Cl)c1Br ZINC000258830332 181077211 /nfs/dbraw/zinc/07/72/11/181077211.db2.gz FTLQTMJDWBPFGI-UHFFFAOYSA-N 0 0 231.480 2.556 40 30 BFEBRN N#Cc1cc(CNc2ccccc2)ccn1 ZINC000082668418 181085614 /nfs/dbraw/zinc/08/56/14/181085614.db2.gz HZJZZTFPHYBRML-UHFFFAOYSA-N 0 0 209.252 2.565 40 30 BFEBRN N#Cc1cc(OC(F)(F)F)cc(Cl)c1N ZINC000039953634 181091712 /nfs/dbraw/zinc/09/17/12/181091712.db2.gz BGNBLSPKAANHBC-UHFFFAOYSA-N 0 0 236.580 2.692 40 30 BFEBRN N#Cc1cc2c(nc1Br)CCCC2 ZINC000032263889 181092667 /nfs/dbraw/zinc/09/26/67/181092667.db2.gz XMQNLGKWZDZTSR-UHFFFAOYSA-N 0 0 237.100 2.595 40 30 BFEBRN N#Cc1ccc(OCc2cccnc2)cc1 ZINC000019441770 181128629 /nfs/dbraw/zinc/12/86/29/181128629.db2.gz JMHYEHUWQRQKLS-UHFFFAOYSA-N 0 0 210.236 2.532 40 30 BFEBRN C=CCNC(=O)c1cc(C)c(C)cc1C ZINC000074951560 166392226 /nfs/dbraw/zinc/39/22/26/166392226.db2.gz NQDRPTCOBXLCLR-UHFFFAOYSA-N 0 0 203.285 2.528 40 30 BFEBRN N#Cc1cncc(-c2ccncc2)c1Cl ZINC000096510545 181164108 /nfs/dbraw/zinc/16/41/08/181164108.db2.gz NOQBGWNXNFSUKH-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1sc(=S)n(Cc2ccccc2)c1N ZINC000013547306 181177043 /nfs/dbraw/zinc/17/70/43/181177043.db2.gz CADAGROCKYGZOW-UHFFFAOYSA-N 0 0 247.348 2.781 40 30 BFEBRN N/N=C/c1ccc(Oc2ccccc2)cc1 ZINC000006864376 181184857 /nfs/dbraw/zinc/18/48/57/181184857.db2.gz FANKQKCSICUNKS-XNTDXEJSSA-N 0 0 212.252 2.772 40 30 BFEBRN O=[N+]([O-])c1ccccc1C#Cc1ccccc1 ZINC000006884829 355367249 /nfs/dbraw/zinc/36/72/49/355367249.db2.gz OXTHQALUIYPPEV-UHFFFAOYSA-N 0 0 223.231 2.995 40 30 BFEBRN C=C(C)CCC[C@@H](C)CCOC(=O)C(C)=O ZINC000001656089 355910264 /nfs/dbraw/zinc/91/02/64/355910264.db2.gz PTPFBQVLXZKNTP-LLVKDONJSA-N 0 0 226.316 2.891 40 30 BFEBRN C=CCc1ccc(OC(=O)NC(C)C)c(OC)c1 ZINC000001752962 355913078 /nfs/dbraw/zinc/91/30/78/355913078.db2.gz IPIPRVLYKRYZBI-UHFFFAOYSA-N 0 0 249.310 2.921 40 30 BFEBRN Cc1nn(C(F)F)cc1C#C[Si](C)(C)C ZINC000675031808 538469342 /nfs/dbraw/zinc/46/93/42/538469342.db2.gz OIALKEAPMWERTR-UHFFFAOYSA-N 0 0 228.318 2.816 40 30 BFEBRN COc1cc(C#N)ccc1OCc1cccnc1 ZINC000019515611 356765617 /nfs/dbraw/zinc/76/56/17/356765617.db2.gz VNKCIMCHKRBEHL-UHFFFAOYSA-N 0 0 240.262 2.541 40 30 BFEBRN CC(=O)c1ccc(Oc2cncc(C#N)c2)cc1 ZINC000685937262 538759011 /nfs/dbraw/zinc/75/90/11/538759011.db2.gz FBZALGKHVFRRFH-UHFFFAOYSA-N 0 0 238.246 2.948 40 30 BFEBRN C#Cc1cccc(Oc2ccncc2C#N)c1 ZINC000685937284 538759197 /nfs/dbraw/zinc/75/91/97/538759197.db2.gz GFZQINOEGZQHQF-UHFFFAOYSA-N 0 0 220.231 2.727 40 30 BFEBRN COC1(OC)CC(C#N)(c2ccc(C)cc2C)C1 ZINC000685936864 538759727 /nfs/dbraw/zinc/75/97/27/538759727.db2.gz BCTKOFWQRYKYHD-UHFFFAOYSA-N 0 0 245.322 2.848 40 30 BFEBRN CCCCCNc1ccc(C#N)cc1N ZINC000035674344 358087555 /nfs/dbraw/zinc/08/75/55/358087555.db2.gz SEDKGMDWSWNVLV-UHFFFAOYSA-N 0 0 203.289 2.743 40 30 BFEBRN C#CCOc1ccc(C(C)(C)C)cc1C#N ZINC000225291963 219849346 /nfs/dbraw/zinc/84/93/46/219849346.db2.gz QDZPKOMNMKWTLY-UHFFFAOYSA-N 0 0 213.280 2.868 40 30 BFEBRN N#C[C@@]1(c2cccnc2)CCCCS1 ZINC000038812378 259520909 /nfs/dbraw/zinc/52/09/09/259520909.db2.gz ZQVNLVFPUYVJIO-LLVKDONJSA-N 0 0 204.298 2.718 40 30 BFEBRN Cc1csc(N=NCc2ccc(O)cc2)n1 ZINC000006218846 368312304 /nfs/dbraw/zinc/31/23/04/368312304.db2.gz VRCGCAVUCYMXRI-WUXMJOGZSA-N 0 0 233.296 2.603 40 30 BFEBRN N#CC1(CC2CC2)CCC2(CC1)OCCO2 ZINC000116495991 368343723 /nfs/dbraw/zinc/34/37/23/368343723.db2.gz ADFQRLFDDKIGAG-UHFFFAOYSA-N 0 0 221.300 2.614 40 30 BFEBRN CC(=O)Oc1cccc([C@]2(C)C=CC(=O)CC2)c1 ZINC000044138746 368410818 /nfs/dbraw/zinc/41/08/18/368410818.db2.gz IRHIDXCLVZSFPC-OAHLLOKOSA-N 0 0 244.290 2.789 40 30 BFEBRN CCc1nc(Cl)c(C#N)c(CC)c1F ZINC000256052655 370636973 /nfs/dbraw/zinc/63/69/73/370636973.db2.gz OEGAESUOPRQPID-UHFFFAOYSA-N 0 0 212.655 2.871 40 30 BFEBRN N#Cc1cnc(-c2ccncc2)nc1-c1ccco1 ZINC000096310695 371459841 /nfs/dbraw/zinc/45/98/41/371459841.db2.gz BNQAYJUDWFYZOG-UHFFFAOYSA-N 0 0 248.245 2.670 40 30 BFEBRN Cc1c(Br)cnc(Cl)c1C#N ZINC000031776931 372102111 /nfs/dbraw/zinc/10/21/11/372102111.db2.gz SSJQYUOYZHRSAS-UHFFFAOYSA-N 0 0 231.480 2.678 40 30 BFEBRN O=C([O-])c1ccc([N+](=O)Cc2ccccc2)cc1 ZINC000003133960 182563408 /nfs/dbraw/zinc/56/34/08/182563408.db2.gz QMKPMAYLXUHCTL-GDNBJRDFSA-N 0 0 241.246 2.646 40 30 BFEBRN O=CC1(c2ccco2)SCCCS1 ZINC000001572557 182849870 /nfs/dbraw/zinc/84/98/70/182849870.db2.gz WBFWGZNHRYHCHF-UHFFFAOYSA-N 0 0 214.311 2.501 40 30 BFEBRN O=C[C@@H]1C[C@H]1c1ccccc1Br ZINC000075422306 182856084 /nfs/dbraw/zinc/85/60/84/182856084.db2.gz QPUOVWMSNKRPBF-IONNQARKSA-N 0 0 225.085 2.752 40 30 BFEBRN Oc1ccccc1/C=N/N=C\c1ccccc1O ZINC000004721548 183300730 /nfs/dbraw/zinc/30/07/30/183300730.db2.gz STOVYWBRBMYHPC-CKOAPEAFSA-N 0 0 240.262 2.551 40 30 BFEBRN c1cc2[nH]c3c(c2c(OC[C@@H]2CO2)c1)CCCC3 ZINC000065748318 183358585 /nfs/dbraw/zinc/35/85/85/183358585.db2.gz CVDBWNJRBIYYOX-JTQLQIEISA-N 0 0 243.306 2.824 40 30 in-vitro BFEBRN CCCOc1ccccc1C(=O)CC#N ZINC000106679585 169326510 /nfs/dbraw/zinc/32/65/10/169326510.db2.gz IETCIGPVLHIWBF-UHFFFAOYSA-N 0 0 203.241 2.572 40 30 BFEBRN O=C1C=C(Br)C[C@@H](C(F)(F)F)C1 ZINC000225756814 134357153 /nfs/dbraw/zinc/35/71/53/134357153.db2.gz YEWWSZOZLQPPSH-SCSAIBSYSA-N 0 0 243.022 2.807 40 30 BFEBRN O=C1c2ccccc2C[C@]12O[C@@H]2c1ccccc1 ZINC000000159883 383836560 /nfs/dbraw/zinc/83/65/60/383836560.db2.gz BPRSFVHQRNUUPG-CVEARBPZSA-N 0 0 236.270 2.936 40 30 BFEBRN N#CCC[C@H](CC#N)C1([N+](=O)[O-])CCCCC1 ZINC000001673745 383921504 /nfs/dbraw/zinc/92/15/04/383921504.db2.gz XYWOIASCGPGSJO-LLVKDONJSA-N 0 0 235.287 2.800 40 30 BFEBRN FC(F)(Cl)[C@](F)(Cl)C[C@H]1CO1 ZINC000001681826 383923808 /nfs/dbraw/zinc/92/38/08/383923808.db2.gz SWHAYLLTYQCEPK-IMJSIDKUSA-N 0 0 208.994 2.512 40 30 BFEBRN C=C(C)CCOS(=O)(=O)c1ccc(C)cc1 ZINC000001769424 383935184 /nfs/dbraw/zinc/93/51/84/383935184.db2.gz KKRCXGGGEPQALO-UHFFFAOYSA-N 0 0 240.324 2.667 40 30 BFEBRN CCCCCCCNC(=S)OCC ZINC000001737613 383933618 /nfs/dbraw/zinc/93/36/18/383933618.db2.gz XTGALXRCFNCYBS-UHFFFAOYSA-N 0 0 203.351 2.868 40 30 BFEBRN C=CC(=O)C[C@@H](O)c1ccc(Cl)cc1 ZINC000002036472 383947070 /nfs/dbraw/zinc/94/70/70/383947070.db2.gz UEOIKIHSLGCKOL-LLVKDONJSA-N 0 0 210.660 2.519 40 30 BFEBRN CC(C)(CC#N)NC(=O)OCc1ccccc1 ZINC000072191312 384018007 /nfs/dbraw/zinc/01/80/07/384018007.db2.gz SNRLEYUDOZNHMI-UHFFFAOYSA-N 0 0 232.283 2.605 40 30 BFEBRN C=CCOP(=O)(CC=C)OCC=C ZINC000002560551 384004728 /nfs/dbraw/zinc/00/47/28/384004728.db2.gz OEZDKAYURQJVOD-UHFFFAOYSA-N 0 0 202.190 2.771 40 30 BFEBRN CCC/C=C(/CC)[C@@H]1O[C@H]1C(=O)OC(C)C ZINC000004803864 384084504 /nfs/dbraw/zinc/08/45/04/384084504.db2.gz COVXIMCIMZBJSV-NVSPSJGQSA-N 0 0 226.316 2.842 40 30 BFEBRN O=C(/C=C/c1ccccn1)c1ccccc1 ZINC000004352957 384059590 /nfs/dbraw/zinc/05/95/90/384059590.db2.gz GYPWVWMVBAKTHW-MDZDMXLPSA-N 0 0 209.248 2.978 40 30 BFEBRN FC(F)(F)C1(C(F)(F)F)OCC1(F)F ZINC000095671287 384387571 /nfs/dbraw/zinc/38/75/71/384387571.db2.gz ZQMTXLOGCHHZKD-UHFFFAOYSA-N 0 0 230.054 2.515 40 30 BFEBRN O/N=C1\CCCC[C@H]1[C@@H](NO)c1ccccc1 ZINC000016957345 384476487 /nfs/dbraw/zinc/47/64/87/384476487.db2.gz RJSSJDYQRKHLLZ-BHNPMLMFSA-N 0 0 234.299 2.727 40 30 BFEBRN c1ccc2c(c1)CCCC/C2=N/OC[C@H]1CO1 ZINC000102961046 384740574 /nfs/dbraw/zinc/74/05/74/384740574.db2.gz LTMIGQKLRCCGLK-DKASORFFSA-N 0 0 231.295 2.533 40 30 BFEBRN CC(C)c1ccc(OCn2cc(C#N)cn2)cc1 ZINC000062701648 384762257 /nfs/dbraw/zinc/76/22/57/384762257.db2.gz OCDMHSUSJBMNLD-UHFFFAOYSA-N 0 0 241.294 2.915 40 30 BFEBRN C=CCC(C)(C)C(=O)Nc1ccc(OC)nc1 ZINC000225941886 384914590 /nfs/dbraw/zinc/91/45/90/384914590.db2.gz AEEDOVAKZGWVGX-UHFFFAOYSA-N 0 0 234.299 2.631 40 30 BFEBRN C[C@H](NC(=O)C1(C#N)CC1)c1ccc(Cl)cc1 ZINC000156888864 384974645 /nfs/dbraw/zinc/97/46/45/384974645.db2.gz QWECAADDGZXBEH-VIFPVBQESA-N 0 0 248.713 2.821 40 30 BFEBRN C#CCOc1c2cccc(C)c2oc1C(=O)OC ZINC000096510823 385247115 /nfs/dbraw/zinc/24/71/15/385247115.db2.gz DWUYYQYSMKTNDU-UHFFFAOYSA-N 0 0 244.246 2.540 40 30 BFEBRN Cc1cc(/C=N/c2cccnc2)c(C)n1C ZINC000408784861 385294622 /nfs/dbraw/zinc/29/46/22/385294622.db2.gz UQTTXUMYZVCMFO-OVCLIPMQSA-N 0 0 213.284 2.788 40 30 BFEBRN Cc1n[nH]c(C)c1/N=C/c1ccccc1[N+](=O)[O-] ZINC000408975034 385420391 /nfs/dbraw/zinc/42/03/91/385420391.db2.gz IWVNCKCMUKVYGM-NTUHNPAUSA-N 0 0 244.254 2.685 40 30 BFEBRN C=C1CCC[C@]2(C)CC[C@H]([C@@](C)(O)CO)C[C@@H]12 ZINC000015208654 385774101 /nfs/dbraw/zinc/77/41/01/385774101.db2.gz FUUSVPZQXDAJBK-XQLPTFJDSA-N 0 0 238.371 2.892 40 30 biogenic,in-vitro BFEBRN O=C[C@H]1C[C@@H]1c1ccc(Br)cc1 ZINC000071621228 385921000 /nfs/dbraw/zinc/92/10/00/385921000.db2.gz NLMMXUBXFPXMCD-PSASIEDQSA-N 0 0 225.085 2.752 40 30 BFEBRN C[C@@H]1CCCN(c2ccc(C#N)cc2)C1 ZINC000019867441 386466778 /nfs/dbraw/zinc/46/67/78/386466778.db2.gz YXAAHKGWBHYHLG-LLVKDONJSA-N 0 0 200.285 2.795 40 30 BFEBRN Cc1n[nH]c(C)c1/N=C/c1ccc(N(C)C)cc1 ZINC000059415840 386479045 /nfs/dbraw/zinc/47/90/45/386479045.db2.gz VZBKHZAJIRFXTP-OQLLNIDSSA-N 0 0 242.326 2.843 40 30 BFEBRN C=CCOc1ccc(F)c(Cl)c1CO ZINC000096024922 386579882 /nfs/dbraw/zinc/57/98/82/386579882.db2.gz SSKYARXTAFHJBE-UHFFFAOYSA-N 0 0 216.639 2.536 40 30 BFEBRN CC(C)c1ccc2c(c1)[C@@H](CC#N)C(=O)N2C ZINC000218747766 386546489 /nfs/dbraw/zinc/54/64/89/386546489.db2.gz WDWVXFSQRMTQOJ-LLVKDONJSA-N 0 0 228.295 2.784 40 30 BFEBRN C=CCOc1c(CC=C)cccc1C(=O)OC ZINC000001695066 386643099 /nfs/dbraw/zinc/64/30/99/386643099.db2.gz YIBVZKMTJHJOND-UHFFFAOYSA-N 0 0 232.279 2.767 40 30 BFEBRN C=CC[C@@H](O)c1ccc(OC)c(C)c1C ZINC000095727298 387000011 /nfs/dbraw/zinc/00/00/11/387000011.db2.gz BENUBUDGUSNVPW-GFCCVEGCSA-N 0 0 206.285 2.922 40 30 BFEBRN Cc1sc(-n2cccc2CO)c(C#N)c1C ZINC000223743633 387199331 /nfs/dbraw/zinc/19/93/31/387199331.db2.gz KXBSTNVTOSVOBE-UHFFFAOYSA-N 0 0 232.308 2.520 40 30 BFEBRN CC1(C)Cc2oc(N)c(C#N)c(=S)c2C(=O)C1 ZINC000016578220 387366033 /nfs/dbraw/zinc/36/60/33/387366033.db2.gz ZUUQHHZDBNJGRR-UHFFFAOYSA-N 0 0 248.307 2.618 40 30 BFEBRN C=C(C)C(=O)O[C@@H]1C[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C1 ZINC000263584120 387380437 /nfs/dbraw/zinc/38/04/37/387380437.db2.gz KFVLPEIMNOGRJP-JRKBUQLVSA-N 0 0 220.312 2.930 40 30 BFEBRN CC[C@@H](C)n1c(C#N)ccc1CCOC ZINC000226030443 388344967 /nfs/dbraw/zinc/34/49/67/388344967.db2.gz KEJXNOLAQSMJKD-SNVBAGLBSA-N 0 0 206.289 2.520 40 30 BFEBRN CCCOc1ccc(Br)c(C#N)n1 ZINC000141704345 388410311 /nfs/dbraw/zinc/41/03/11/388410311.db2.gz UFFOUKJNJMOBJY-UHFFFAOYSA-N 0 0 241.088 2.505 40 30 BFEBRN O=C(C#Cc1ccccc1)Nc1ccccc1 ZINC000001737520 388587031 /nfs/dbraw/zinc/58/70/31/388587031.db2.gz RVNDDFOOGMHHRS-UHFFFAOYSA-N 0 0 221.259 2.677 40 30 BFEBRN FC(F)OCC(F)(F)[C@@H](F)C(F)(F)F ZINC000079674268 388752587 /nfs/dbraw/zinc/75/25/87/388752587.db2.gz DVXZKBNTNAKELW-UWTATZPHSA-N 0 0 232.070 2.761 40 30 BFEBRN CN(Cc1ccccc1)[C@@H](C#N)c1ccco1 ZINC000020265530 388761467 /nfs/dbraw/zinc/76/14/67/388761467.db2.gz AAWDQKAWZMXPOE-ZDUSSCGKSA-N 0 0 226.279 2.976 40 30 BFEBRN CC(C)n1c(C#N)cc(N)c1N1CCCCCC1 ZINC000225872377 388847719 /nfs/dbraw/zinc/84/77/19/388847719.db2.gz XDAMVSFNLWEDRF-UHFFFAOYSA-N 0 0 246.358 2.903 40 30 BFEBRN CC(C)n1c(C#N)cc(N)c1N1CCC[C@@H](C)C1 ZINC000225865672 388848322 /nfs/dbraw/zinc/84/83/22/388848322.db2.gz RXOQOVUYIRCYDS-LLVKDONJSA-N 0 0 246.358 2.759 40 30 BFEBRN CC[C@@](C#N)(C(=O)OC)/C(C)=C/C(C)C ZINC000001600431 171162231 /nfs/dbraw/zinc/16/22/31/171162231.db2.gz XLCORFACLFITSK-PMDBQALLSA-N 0 0 209.289 2.682 40 30 BFEBRN N#Cc1cc(N2CCCCC2=O)ccc1Cl ZINC000199754438 132282201 /nfs/dbraw/zinc/28/22/01/132282201.db2.gz QWNODNRMHNJYMM-UHFFFAOYSA-N 0 0 234.686 2.729 40 30 BFEBRN CNc1ccc(N2CCC(C)CC2)c(C#N)c1 ZINC000226280092 132291573 /nfs/dbraw/zinc/29/15/73/132291573.db2.gz ZDGHYOAUBDIZLA-UHFFFAOYSA-N 0 0 229.327 2.836 40 30 BFEBRN C=CCSc1nnc(Cc2ccccc2)n1C ZINC000409102654 134818573 /nfs/dbraw/zinc/81/85/73/134818573.db2.gz ZEVOEHPORAMTQY-UHFFFAOYSA-N 0 0 245.351 2.684 40 30 BFEBRN CC(C)c1ccc(-c2noc(N)c2C#N)cc1 ZINC000084017617 398075783 /nfs/dbraw/zinc/07/57/83/398075783.db2.gz DJMQMYZQBBXQKG-UHFFFAOYSA-N 0 0 227.267 2.919 40 30 BFEBRN C#CCOC(=O)c1cccc(-n2cccc2)c1C ZINC000226244611 166194662 /nfs/dbraw/zinc/19/46/62/166194662.db2.gz MOBWNJVLAGPNOR-UHFFFAOYSA-N 0 0 239.274 2.576 40 30 BFEBRN C=CCNC(=S)Nc1ccc(OCC=C)cc1 ZINC000014569180 166397969 /nfs/dbraw/zinc/39/79/69/166397969.db2.gz VTTWXZGHNYSUGT-UHFFFAOYSA-N 0 0 248.351 2.724 40 30 BFEBRN CC1=CC(=O)C=C/C1=N\c1ccc(N(C)C)cc1 ZINC000013282692 168090577 /nfs/dbraw/zinc/09/05/77/168090577.db2.gz IUCMTDKRLIEOCH-FOCLMDBBSA-N 0 0 240.306 2.910 40 30 BFEBRN CC1=CC(=NC(=O)c2ccccc2)C=C(C)C1=O ZINC000003120936 168091660 /nfs/dbraw/zinc/09/16/60/168091660.db2.gz MMAAXSSQLCASML-UHFFFAOYSA-N 0 0 239.274 2.743 40 30 BFEBRN CCC(C)(C)NC(=S)Nc1cccnc1 ZINC000013724819 168260977 /nfs/dbraw/zinc/26/09/77/168260977.db2.gz ZRJSTZBAOVVDIH-UHFFFAOYSA-N 0 0 223.345 2.968 40 30 BFEBRN CCOC(=O)[C@](C)(C#N)C1=CCCCC1 ZINC000004718904 170282877 /nfs/dbraw/zinc/28/28/77/170282877.db2.gz ZEONYZULERIQDF-GFCCVEGCSA-N 0 0 207.273 2.580 40 30 BFEBRN CCOc1ccc(C(=O)CC#N)c(OCC)c1 ZINC000084914203 170536096 /nfs/dbraw/zinc/53/60/96/170536096.db2.gz BRSHWGVBXMGAFD-UHFFFAOYSA-N 0 0 233.267 2.580 40 30 BFEBRN CC[C@@H](CO)/N=C/c1ccc(Cl)cc1 ZINC000000431417 170831811 /nfs/dbraw/zinc/83/18/11/170831811.db2.gz VDQBJXFTXLPDIX-DELQEKLWSA-N 0 0 211.692 2.530 40 30 BFEBRN CC[C@H](C)n1nc(C(C)(C)C)c(C#N)c1N ZINC000225832704 171417708 /nfs/dbraw/zinc/41/77/08/171417708.db2.gz OSVKBQUMECKEEL-QMMMGPOBSA-N 0 0 220.320 2.605 40 30 BFEBRN CCn1c2ccccc2nc1CCCC#N ZINC000225297414 172142944 /nfs/dbraw/zinc/14/29/44/172142944.db2.gz BFZDPPIWLPWTRB-UHFFFAOYSA-N 0 0 213.284 2.902 40 30 BFEBRN COC1(OC)C[C@H]2C[C@@H]1c1c2cccc1C#N ZINC000045071086 174010854 /nfs/dbraw/zinc/01/08/54/174010854.db2.gz LLSHASVSKMSTAW-ZYHUDNBSSA-N 0 0 229.279 2.522 40 30 BFEBRN COC1=C/C(=N\O)[C@]2(C)CC[C@H]1C2(C)C ZINC000004266966 174013646 /nfs/dbraw/zinc/01/36/46/174013646.db2.gz ACVXVSZJBOCMOY-SOGVMHIRSA-N 0 0 209.289 2.803 40 30 BFEBRN COc1ccc(C#N)cc1OCc1cccnc1 ZINC000216843927 175052118 /nfs/dbraw/zinc/05/21/18/175052118.db2.gz JBGOLWFSLAINMQ-UHFFFAOYSA-N 0 0 240.262 2.541 40 30 BFEBRN COc1ccc(C2=CC(=O)[C@@](C)(C#N)CC2)cc1 ZINC000001758355 175085109 /nfs/dbraw/zinc/08/51/09/175085109.db2.gz DADUAZNFXZZKRI-OAHLLOKOSA-N 0 0 241.290 2.971 40 30 BFEBRN COc1ccc2cc(CC#N)c(Cl)nc2c1 ZINC000011985294 175224819 /nfs/dbraw/zinc/22/48/19/175224819.db2.gz HYUIRQAFQBSAPO-UHFFFAOYSA-N 0 0 232.670 2.963 40 30 BFEBRN COc1ccc2nc(/N=C/N(C)C)sc2c1 ZINC000012416864 175226775 /nfs/dbraw/zinc/22/67/75/175226775.db2.gz BPQXVNLXHZYSPG-KPKJPENVSA-N 0 0 235.312 2.526 40 30 BFEBRN COc1ccccc1/C=N\N=C\c1ccco1 ZINC000016919053 175315721 /nfs/dbraw/zinc/31/57/21/175315721.db2.gz FJUGALZOMBNFCB-RRFADNKVSA-N 0 0 228.251 2.741 40 30 BFEBRN COc1ccccc1CN/N=C/c1ccc(C)o1 ZINC000020761683 175326057 /nfs/dbraw/zinc/32/60/57/175326057.db2.gz BSSIZXTUMKZZLS-MHWRWJLKSA-N 0 0 244.294 2.720 40 30 BFEBRN C[C@@H]1CC[C@H]1COc1cccc(C#N)c1 ZINC000096526449 176235644 /nfs/dbraw/zinc/23/56/44/176235644.db2.gz VZDSLOFYZRUPDF-PWSUYJOCSA-N 0 0 201.269 2.983 40 30 BFEBRN C[C@]1(Cc2ccccc2)CCCC(C=O)=C1O ZINC000031938440 177465333 /nfs/dbraw/zinc/46/53/33/177465333.db2.gz FBALOPTZGWJSJE-DZGCQCFKSA-N 0 0 230.307 2.804 40 30 BFEBRN N#Cc1cccc(COc2ccccc2C=O)c1 ZINC000015423234 487856360 /nfs/dbraw/zinc/85/63/60/487856360.db2.gz RZSFVCYQQYQCGR-UHFFFAOYSA-N 0 0 237.258 2.950 40 30 BFEBRN CCOC(=O)N=Cc1ccc(Cl)cc1 ZINC000256080900 520971891 /nfs/dbraw/zinc/97/18/91/520971891.db2.gz IWDQNLGTAIHREZ-UHFFFAOYSA-N 0 0 211.648 2.915 40 30 BFEBRN CCc1ccc(CC)c(C(=O)CC#N)c1 ZINC000113704470 523911997 /nfs/dbraw/zinc/91/19/97/523911997.db2.gz BFEYCFDQLHFUNV-UHFFFAOYSA-N 0 0 201.269 2.908 40 30 BFEBRN N#CCc1cc(OC(F)(F)F)ccc1[N+](=O)[O-] ZINC000199553441 526481850 /nfs/dbraw/zinc/48/18/50/526481850.db2.gz RWQNEQJONQNGDY-UHFFFAOYSA-N 0 0 246.144 2.559 40 30 BFEBRN N/C(Cc1cccc(Oc2ccccc2)c1)=N\O ZINC000002547468 526814892 /nfs/dbraw/zinc/81/48/92/526814892.db2.gz MSCFLHQJBXSALD-UHFFFAOYSA-N 0 0 242.278 2.768 40 30 BFEBRN O=CCCc1ccc(F)c(Cl)c1F ZINC000228955024 527140287 /nfs/dbraw/zinc/14/02/87/527140287.db2.gz AYXCJCQNQDUWEO-UHFFFAOYSA-N 0 0 204.603 2.750 40 30 BFEBRN FC(F)(F)c1nc(CS)c2ccccn21 ZINC000225746106 527690784 /nfs/dbraw/zinc/69/07/84/527690784.db2.gz DVDQLUDIQCQAPH-UHFFFAOYSA-N 0 0 232.230 2.783 40 30 BFEBRN C=C1CCC=C(CO)C(=O)C[C@@H]2[C@@H]1CC2(C)C ZINC000958318271 635509949 /nfs/dbraw/zinc/50/99/49/635509949.db2.gz GVUHIWDAWNDBKR-CHWSQXEVSA-N 0 0 234.339 2.877 40 30 BFEBRN CC1=CCCC2=C[C@@H](OC2=O)C(C)(C)C=CC1=O ZINC000263636035 636736211 /nfs/dbraw/zinc/73/62/11/636736211.db2.gz CAHQQYHQUHYOGU-CYBMUJFWSA-N 0 0 246.306 2.730 40 30 biogenic,in-vitro BFEBRN O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1Sc1ccccn1 ZINC000005338768 136215165 /nfs/dbraw/zinc/21/51/65/136215165.db2.gz DIDZHGDTOINNTQ-PFBLWHBBSA-N 0 0 234.324 2.802 40 30 BFEBRN Cc1cc(OCC(=O)C(C)(C)C)ccc1C#N ZINC000277394961 178207973 /nfs/dbraw/zinc/20/79/73/178207973.db2.gz CFSBRNWJBPAULK-UHFFFAOYSA-N 0 0 231.295 2.861 40 30 BFEBRN Cc1ccc(-n2cccc2C#N)c([N+](=O)[O-])c1 ZINC000144153660 178347055 /nfs/dbraw/zinc/34/70/55/178347055.db2.gz QFPBMRZVAQZMHL-UHFFFAOYSA-N 0 0 227.223 2.566 40 30 BFEBRN Cc1ccc(/N=C2/NC(=O)[C@H](C)S2)c(C)c1 ZINC000008410619 178359965 /nfs/dbraw/zinc/35/99/65/178359965.db2.gz FAIWJUQEJROGMG-VIFPVBQESA-N 0 0 234.324 2.542 40 30 BFEBRN CC[C@]1([C@@H]2CCCN2C(=O)OC(C)(C)C)CO1 ZINC000072207973 259315179 /nfs/dbraw/zinc/31/51/79/259315179.db2.gz FVSIKEXSQBOLKP-GXFFZTMASA-N 0 0 241.331 2.565 40 30 BFEBRN O=c1[nH]c2ccc(/N=C/c3ccccc3)cc2[nH]1 ZINC000000570689 342690447 /nfs/dbraw/zinc/69/04/47/342690447.db2.gz OBCVAVGTHLINHM-OQLLNIDSSA-N 0 0 237.262 2.607 40 30 BFEBRN CCCCCCCC[N+]1([O-])CCOCC1 ZINC000001565880 342703086 /nfs/dbraw/zinc/70/30/86/342703086.db2.gz BGOJJTMQQAKVNB-UHFFFAOYSA-N 0 0 215.337 2.692 40 30 BFEBRN NN=C1C(Cl)=C(Cl)C(Cl)=C1Cl ZINC000001715123 342710921 /nfs/dbraw/zinc/71/09/21/342710921.db2.gz WFSIMDXRURSONJ-UHFFFAOYSA-N 0 0 231.897 2.693 40 30 BFEBRN COc1ccc(OC[C@H]2CO2)c2ccccc12 ZINC000035645034 342748112 /nfs/dbraw/zinc/74/81/12/342748112.db2.gz AVLUBEJQNBBJCK-SNVBAGLBSA-N 0 0 230.263 2.626 40 30 in-vitro BFEBRN C=C(C)CC#CC(C)(C)OC[C@H]1CS1 ZINC000005382894 342763073 /nfs/dbraw/zinc/76/30/73/342763073.db2.gz KIEWNPSXHYYAIS-NSHDSACASA-N 0 0 210.342 2.867 40 30 BFEBRN SCCSCCCSCCS ZINC000005496851 342764861 /nfs/dbraw/zinc/76/48/61/342764861.db2.gz XYHKMRNYSMEEDT-UHFFFAOYSA-N 0 0 228.473 2.703 40 30 BFEBRN CC1(C)C[C@@H](Nc2ccccc2)C(C#N)C1=O ZINC000005607524 342767099 /nfs/dbraw/zinc/76/70/99/342767099.db2.gz JEQBRSULBAZRLJ-NWDGAFQWSA-N 0 0 228.295 2.606 40 30 BFEBRN CN(CCC#N)C(=O)Nc1cccc(Cl)c1 ZINC000005719608 342768812 /nfs/dbraw/zinc/76/88/12/342768812.db2.gz LZUDZIVNKRMMDH-UHFFFAOYSA-N 0 0 237.690 2.717 40 30 BFEBRN Nc1ccccc1NN=Cc1ccccc1 ZINC000008654890 342801796 /nfs/dbraw/zinc/80/17/96/342801796.db2.gz LEECWLZJGWLVIS-XNTDXEJSSA-N 0 0 211.268 2.715 40 30 BFEBRN CCc1ccc(/N=C2/NC(=O)[C@@H](CC)S2)cc1 ZINC000006871006 342785404 /nfs/dbraw/zinc/78/54/04/342785404.db2.gz JLRHMCPQFFZYOW-LLVKDONJSA-N 0 0 248.351 2.878 40 30 BFEBRN CC[C@@H](C#N)N[C@@H](C)Cc1ccccc1 ZINC000031937855 342792407 /nfs/dbraw/zinc/79/24/07/342792407.db2.gz XSFNXMWYXXKEGX-AAEUAGOBSA-N 0 0 202.301 2.509 40 30 BFEBRN Cc1ccc(N)c(/C(=N/O)c2ccccc2)c1 ZINC000010150762 342834431 /nfs/dbraw/zinc/83/44/31/342834431.db2.gz XPMKWRZFZLYMHZ-JQIJEIRASA-N 0 0 226.279 2.804 40 30 BFEBRN CCCN(CCC)c1ccc(/C=N/O)cn1 ZINC000072225272 259322410 /nfs/dbraw/zinc/32/24/10/259322410.db2.gz VCIDNSLWZALOGS-GXDHUFHOSA-N 0 0 221.304 2.516 40 30 BFEBRN Oc1c(N=Nc2ccccn2)ccc2ccccc21 ZINC000013125143 342864089 /nfs/dbraw/zinc/86/40/89/342864089.db2.gz BGEKLQCZIWJPKS-GHRIWEEISA-N 0 0 249.273 2.759 40 30 BFEBRN Nc1cccc(C(=O)/C=C\c2ccccc2O)c1 ZINC000017197634 342921984 /nfs/dbraw/zinc/92/19/84/342921984.db2.gz OPHLVZKAACFNSN-HJWRWDBZSA-N 0 0 239.274 2.871 40 30 BFEBRN COC[C@H](/N=C/c1ccc(OC)cc1)C(C)C ZINC000017256253 342922758 /nfs/dbraw/zinc/92/27/58/342922758.db2.gz MONVNSWGRGLHCL-AHSSXEFNSA-N 0 0 235.327 2.785 40 30 BFEBRN O=[N+]([O-])c1ccc(/N=C/[C@@H]2CCC=CO2)cc1 ZINC000017302670 342923334 /nfs/dbraw/zinc/92/33/34/342923334.db2.gz YVNSLTWZBTYCNC-OQZOHAQUSA-N 0 0 232.239 2.990 40 30 BFEBRN O=C1C=C(NNc2ccc([N+](=O)[O-])cc2)CCC1 ZINC000016921663 342917215 /nfs/dbraw/zinc/91/72/15/342917215.db2.gz KEDYRZLMUGGAQM-UVTDQMKNSA-N 0 0 247.254 2.506 40 30 BFEBRN N#Cc1ccc(Oc2cccc(C=O)c2)nc1 ZINC000042816622 398331203 /nfs/dbraw/zinc/33/12/03/398331203.db2.gz JLNQBAQMKDZXQY-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN O=[N+]([O-])c1ccc(N=NC2C[C@H]3C=CC[C@@H]23)cc1 ZINC000020823182 342994991 /nfs/dbraw/zinc/99/49/91/342994991.db2.gz DWBVNUYMYUVDPD-CQFCLUMWSA-N 0 0 243.266 2.959 40 30 BFEBRN Cc1ccc(-c2nn(C)c(N)c2C#N)c(Cl)c1 ZINC000039955139 136292434 /nfs/dbraw/zinc/29/24/34/136292434.db2.gz IALMTEWFOQZFJJ-UHFFFAOYSA-N 0 0 246.701 2.503 40 30 BFEBRN Cc1nc(N2CCc3ccccc32)ccc1C#N ZINC000072224979 343446760 /nfs/dbraw/zinc/44/67/60/343446760.db2.gz KMDHDOMEFDWWDD-UHFFFAOYSA-N 0 0 235.290 2.956 40 30 BFEBRN O/N=C(/Cc1ccncc1)c1ccccc1 ZINC000034116612 344078621 /nfs/dbraw/zinc/07/86/21/344078621.db2.gz KWCBOUYPEGGIFG-SQFISAMPSA-N 0 0 212.252 2.503 40 30 BFEBRN CC(C)n1cccc1C(=O)N[C@H](C#N)C(C)(C)C ZINC000120804167 344902077 /nfs/dbraw/zinc/90/20/77/344902077.db2.gz OJAIYIHRMOOOTD-GFCCVEGCSA-N 0 0 247.342 2.737 40 30 BFEBRN C=C1CCC[C@@]2(C)C[C@@]3(O)OC(=O)C(C)=C3C[C@H]12 ZINC000014452259 290767628 /nfs/dbraw/zinc/76/76/28/290767628.db2.gz FBMORZZOJSDNRQ-BYCMXARLSA-N 0 0 248.322 2.705 40 30 biogenic,in-vitro BFEBRN CC(C)=N/N=c1/sc2ccccc2n1C ZINC000005283318 346263615 /nfs/dbraw/zinc/26/36/15/346263615.db2.gz RPVXHIUJWZMKNB-ACCUITESSA-N 0 0 219.313 2.536 40 30 BFEBRN CCCCC[C@H](C)[C@@H](C#N)C(=O)OCC ZINC000001600456 346458950 /nfs/dbraw/zinc/45/89/50/346458950.db2.gz BDUQYHZTGKUVOF-WDEREUQCSA-N 0 0 211.305 2.906 40 30 BFEBRN CCCCCCCCNC(=O)c1cnsn1 ZINC000008430352 346677497 /nfs/dbraw/zinc/67/74/97/346677497.db2.gz SJCVJVMPZCPLGS-UHFFFAOYSA-N 0 0 241.360 2.628 40 30 BFEBRN O=Cc1ccccc1/C=N/NCc1ccccc1 ZINC000003167818 347536948 /nfs/dbraw/zinc/53/69/48/347536948.db2.gz NIBGMUYSVDJKHE-GZTJUZNOSA-N 0 0 238.290 2.623 40 30 BFEBRN CC/C=C(/CCC)[C@@](C)(C#N)C(=O)OC ZINC000001716498 187409491 /nfs/dbraw/zinc/40/94/91/187409491.db2.gz MLISISAHOURVHQ-MQGYJPLLSA-N 0 0 209.289 2.826 40 30 BFEBRN O=C1c2ccccc2C(=O)C2=C1[C@H]1C=C[C@@H]2CC1 ZINC000012402971 190979302 /nfs/dbraw/zinc/97/93/02/190979302.db2.gz MDJZPMOKQTXXEH-AOOOYVTPSA-N 0 0 236.270 2.958 40 30 BFEBRN Cc1[nH]c(=S)c(C#N)c2c1CC[C@@H](C)C2 ZINC000095117580 180028274 /nfs/dbraw/zinc/02/82/74/180028274.db2.gz CHXFSOCZJLOTGB-SSDOTTSWSA-N 0 0 218.325 2.675 40 30 BFEBRN C=CCOc1ccc(Cl)cc1/C=N/O ZINC000038974583 350114466 /nfs/dbraw/zinc/11/44/66/350114466.db2.gz HJIOCUQWOBEZMW-KPKJPENVSA-N 0 0 211.648 2.713 40 30 BFEBRN CCCCOc1c(N)cc(C#N)n1CC(C)C ZINC000225874148 350377849 /nfs/dbraw/zinc/37/78/49/350377849.db2.gz OYXBNEMKJJLONP-UHFFFAOYSA-N 0 0 235.331 2.777 40 30 BFEBRN C=C(C)C(=O)OCCCc1ccccc1 ZINC000002572005 187465370 /nfs/dbraw/zinc/46/53/70/187465370.db2.gz RXXZODOCQIRRQA-UHFFFAOYSA-N 0 0 204.269 2.739 40 30 BFEBRN C=C(C)C/N=C\c1ccc(OC)c(OC)c1 ZINC000104361600 187460804 /nfs/dbraw/zinc/46/08/04/187460804.db2.gz DJHSYQDIGJJXKX-ZROIWOOFSA-N 0 0 219.284 2.699 40 30 BFEBRN N#CCCOCC#CC[C@@H]1C[C@H]2C=C[C@@H]1C2 ZINC000005377143 191122212 /nfs/dbraw/zinc/12/22/12/191122212.db2.gz OSKLPQFHBLIPHR-MGPQQGTHSA-N 0 0 215.296 2.522 40 30 BFEBRN C=CCOC(=O)[C@H]1CC(C)=C[C@@H](C)[C@H]1C ZINC000004803884 187537277 /nfs/dbraw/zinc/53/72/77/187537277.db2.gz FRKAESKGYSBYQG-UTUOFQBUSA-N 0 0 208.301 2.954 40 30 BFEBRN C=C(C)CNC(=S)Nc1cccc(F)c1 ZINC000006262238 187537384 /nfs/dbraw/zinc/53/73/84/187537384.db2.gz LSUVDRXAVQLZJJ-UHFFFAOYSA-N 0 0 224.304 2.688 40 30 BFEBRN NN=C1C[C@@H](c2ccccc2)Oc2ccccc21 ZINC000299888492 352549662 /nfs/dbraw/zinc/54/96/62/352549662.db2.gz LTYOJFOTFBGRPP-HNNXBMFYSA-N 0 0 238.290 2.873 40 30 BFEBRN C[C@H]1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C ZINC000004934731 187740737 /nfs/dbraw/zinc/74/07/37/187740737.db2.gz XWPLFOWMVZGBOX-MRVPVSSYSA-N 0 0 242.274 2.765 40 30 BFEBRN CC(=O)/C=C/c1ccc(/C=C\C(C)=O)cc1 ZINC000013402697 187760567 /nfs/dbraw/zinc/76/05/67/187760567.db2.gz HMMREUHYFATSFZ-CIIODKQPSA-N 0 0 214.264 2.891 40 30 BFEBRN C[Si](C)(C)C#Cc1cccc2c1OCCO2 ZINC000217570861 188078327 /nfs/dbraw/zinc/07/83/27/188078327.db2.gz YUTXKDPQAKKWTD-UHFFFAOYSA-N 0 0 232.355 2.687 40 30 BFEBRN CC(C)C[C@@H](CC#N)NC(=O)OC(C)(C)C ZINC000004291198 188102132 /nfs/dbraw/zinc/10/21/32/188102132.db2.gz MBYHFWNDSROMGX-SNVBAGLBSA-N 0 0 226.320 2.839 40 30 BFEBRN C=C(C)C(=O)O[C@H]1C[C@@H]2[C@@H]3CC[C@@H](C3)[C@H]2C1 ZINC000263584121 188087103 /nfs/dbraw/zinc/08/71/03/188087103.db2.gz KFVLPEIMNOGRJP-KSSYENDESA-N 0 0 220.312 2.930 40 30 BFEBRN C=COC(=O)C(F)(F)C(F)(F)C(F)(F)F ZINC000016125511 188105987 /nfs/dbraw/zinc/10/59/87/188105987.db2.gz CJABYGHRZGXUKQ-UHFFFAOYSA-N 0 0 240.074 2.506 40 30 BFEBRN COc1ccc(O)c(/C=N\c2ccccc2O)c1 ZINC000104211878 188151238 /nfs/dbraw/zinc/15/12/38/188151238.db2.gz ZSKAQEGIDOMWSO-DHDCSXOGSA-N 0 0 243.262 2.857 40 30 BFEBRN COc1ccc(Br)c(Cl)c1C#N ZINC000169799920 188161235 /nfs/dbraw/zinc/16/12/35/188161235.db2.gz LRVWWRVMGCYAOO-UHFFFAOYSA-N 0 0 246.491 2.983 40 30 BFEBRN CC(N=Nc1ccccn1)c1ccccc1O ZINC000101007659 188150093 /nfs/dbraw/zinc/15/00/93/188150093.db2.gz YACWWQJKTJYDIN-XNTDXEJSSA-N 0 0 227.267 2.623 40 30 BFEBRN N#CCOc1cc(F)c(Br)cc1F ZINC000095734203 188224075 /nfs/dbraw/zinc/22/40/75/188224075.db2.gz GAPMBTCSUWWWDI-UHFFFAOYSA-N 0 0 248.026 2.630 40 30 BFEBRN C=C1CCN(c2cccc(Cl)c2)C1=O ZINC000001562652 188224938 /nfs/dbraw/zinc/22/49/38/188224938.db2.gz MHURFQATFSNCTI-UHFFFAOYSA-N 0 0 207.660 2.633 40 30 BFEBRN Fc1ccc(NN=Cc2ccncc2)cc1 ZINC000006242009 180976277 /nfs/dbraw/zinc/97/62/77/180976277.db2.gz QJDUEHVLFCIGTA-OQLLNIDSSA-N 0 0 215.231 2.667 40 30 BFEBRN C1CC(=NN=C2CCSCC2)CCS1 ZINC000004705945 188457505 /nfs/dbraw/zinc/45/75/05/188457505.db2.gz UFQPKVHNKHGBPX-UHFFFAOYSA-N 0 0 228.386 2.837 40 30 BFEBRN N#C/N=C\N1CC=C(c2ccc(Cl)cc2)CC1 ZINC000017105993 181026048 /nfs/dbraw/zinc/02/60/48/181026048.db2.gz WOBQCEMCOHJZTJ-YBEGLDIGSA-N 0 0 245.713 2.938 40 30 BFEBRN N#CC(C#N)=NNc1ccc(Cl)cc1 ZINC000017149622 181026703 /nfs/dbraw/zinc/02/67/03/181026703.db2.gz VSRWRLJPOOTNFT-BUHFOSPRSA-N 0 0 204.620 2.839 40 30 BFEBRN N#CCC(=O)c1cccn1Cc1ccc(F)cc1 ZINC000085396839 181034908 /nfs/dbraw/zinc/03/49/08/181034908.db2.gz QYAUSGWBGYQAAU-UHFFFAOYSA-N 0 0 242.253 2.772 40 30 BFEBRN N#C[C@H](Nc1ccccc1)c1cccnc1 ZINC000006732158 181066539 /nfs/dbraw/zinc/06/65/39/181066539.db2.gz LCJYDAGMDMNRFO-ZDUSSCGKSA-N 0 0 209.252 2.758 40 30 BFEBRN N#Cc1c(=O)[nH]ccc1-c1cccc(Cl)c1 ZINC000041256710 181071976 /nfs/dbraw/zinc/07/19/76/181071976.db2.gz NHVOCPWAMIRSHU-UHFFFAOYSA-N 0 0 230.654 2.567 40 30 BFEBRN N#Cc1cc(C(F)(F)F)c(F)cc1F ZINC000002382336 181084559 /nfs/dbraw/zinc/08/45/59/181084559.db2.gz SUNCYHLMIDQZRY-UHFFFAOYSA-N 0 0 207.101 2.855 40 30 BFEBRN N#Cc1cc(N)c(N2CCCC2)n1C1CCCC1 ZINC000225864601 181089542 /nfs/dbraw/zinc/08/95/42/181089542.db2.gz VAMNHSXONLKZOU-UHFFFAOYSA-N 0 0 244.342 2.657 40 30 BFEBRN N#Cc1ccc(/N=N/N2CCCC2)cc1 ZINC000001651063 181096942 /nfs/dbraw/zinc/09/69/42/181096942.db2.gz RDVZYERLISWMGZ-BUHFOSPRSA-N 0 0 200.245 2.653 40 30 BFEBRN N#Cc1ccc(NCCc2ccccc2)c(N)c1 ZINC000035674374 181121777 /nfs/dbraw/zinc/12/17/77/181121777.db2.gz WRSVDZFXERWVQH-UHFFFAOYSA-N 0 0 237.306 2.795 40 30 BFEBRN N#Cc1ccccc1-c1cc(Cl)ncn1 ZINC000038580403 181144041 /nfs/dbraw/zinc/14/40/41/181144041.db2.gz WNBRNOFIOGZKAN-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1ccccc1COC(=O)c1ccccc1 ZINC000007005174 181146798 /nfs/dbraw/zinc/14/67/98/181146798.db2.gz ZQPKVCCOJDLOFM-UHFFFAOYSA-N 0 0 237.258 2.915 40 30 BFEBRN N#Cc1nccc2c(Br)cccc12 ZINC000072207001 181170844 /nfs/dbraw/zinc/17/08/44/181170844.db2.gz OBSFYBWGRFGYGY-UHFFFAOYSA-N 0 0 233.068 2.869 40 30 BFEBRN C=CCc1c(C)nc(SC)[nH]c1=S ZINC000005433613 355357450 /nfs/dbraw/zinc/35/74/50/355357450.db2.gz KOXCQIIORAVQIX-UHFFFAOYSA-N 0 0 212.343 2.898 40 30 BFEBRN CCCCOc1c(C)cc(/C(N)=N/O)cc1C ZINC000088155734 356550816 /nfs/dbraw/zinc/55/08/16/356550816.db2.gz ZRLZESGUVLOHPD-UHFFFAOYSA-N 0 0 236.315 2.577 40 30 BFEBRN C(=N/c1ccc2c(c1)OCO2)\c1ccco1 ZINC000000571295 356611004 /nfs/dbraw/zinc/61/10/04/356611004.db2.gz ILSSRUWOTIABDM-NTUHNPAUSA-N 0 0 215.208 2.759 40 30 BFEBRN C=C(C)CNC(=S)NCC1CCCCC1 ZINC000035585866 356705263 /nfs/dbraw/zinc/70/52/63/356705263.db2.gz PMGYFBXRCJXZSS-UHFFFAOYSA-N 0 0 226.389 2.607 40 30 BFEBRN COc1ccccc1Nc1ccncc1C#N ZINC000259757921 538828637 /nfs/dbraw/zinc/82/86/37/538828637.db2.gz QGHIYHNDDSVYLJ-UHFFFAOYSA-N 0 0 225.251 2.705 40 30 BFEBRN C/C(Cc1cccc(Br)c1)=N\O ZINC000100090840 219828346 /nfs/dbraw/zinc/82/83/46/219828346.db2.gz HLMFKWBJPTXJMG-YRNVUSSQSA-N 0 0 228.089 2.842 40 30 BFEBRN CC(=O)c1ccc(OCC(C)C)c(C#N)c1 ZINC000138285952 360546842 /nfs/dbraw/zinc/54/68/42/360546842.db2.gz VSNHMDQAWJYXIN-UHFFFAOYSA-N 0 0 217.268 2.796 40 30 BFEBRN NC(=S)N/N=C1\CCCCC12CCCCC2 ZINC000018068080 181317610 /nfs/dbraw/zinc/31/76/10/181317610.db2.gz HPGXMMWQPDCHHP-GXDHUFHOSA-N 0 0 239.388 2.700 40 30 BFEBRN C[C@H](O)c1cccc(NC=C2CCCC2=O)c1 ZINC000006398972 368407195 /nfs/dbraw/zinc/40/71/95/368407195.db2.gz WFMYEPBRDXODSX-JMZICWNOSA-N 0 0 231.295 2.789 40 30 BFEBRN CC(=O)Oc1cccc([C@@]2(C)C=CC(=O)CC2)c1 ZINC000044138744 368411045 /nfs/dbraw/zinc/41/10/45/368411045.db2.gz IRHIDXCLVZSFPC-HNNXBMFYSA-N 0 0 244.290 2.789 40 30 BFEBRN N#Cc1cncc(OC2CCCCC2)c1 ZINC000242495935 259544239 /nfs/dbraw/zinc/54/42/39/259544239.db2.gz GTSMISPVIRQYEK-UHFFFAOYSA-N 0 0 202.257 2.665 40 30 BFEBRN CCc1nc2cc(C#N)c(Cl)cc2[nH]1 ZINC000225728867 371571062 /nfs/dbraw/zinc/57/10/62/371571062.db2.gz ZHWIAEGDSWOKMP-UHFFFAOYSA-N 0 0 205.648 2.650 40 30 BFEBRN O/N=C1/CCCC[C@H]1[C@H](NO)c1ccccc1 ZINC000104285489 181825411 /nfs/dbraw/zinc/82/54/11/181825411.db2.gz RJSSJDYQRKHLLZ-OTPJNIKWSA-N 0 0 234.299 2.727 40 30 BFEBRN O/N=C1\[C@@H]2CCC[C@H]1[C@@]1(O)CCCC[C@@H]1C2 ZINC000011536009 181829005 /nfs/dbraw/zinc/82/90/05/181829005.db2.gz PEDZZUSWXHDLGV-CVIHHMOCSA-N 0 0 223.316 2.558 40 30 BFEBRN CC1(C)CCO[C@@](C)(C#Cc2ccccc2)O1 ZINC000003148859 371888806 /nfs/dbraw/zinc/88/88/06/371888806.db2.gz SYYVIVFOXJNTOA-OAHLLOKOSA-N 0 0 230.307 2.970 40 30 BFEBRN O=C1c2ccccc2O/C1=C\c1ccco1 ZINC000001687459 182711556 /nfs/dbraw/zinc/71/15/56/182711556.db2.gz YHQBGGPEHALTKN-WQLSENKSSA-N 0 0 212.204 2.896 40 30 BFEBRN O=C1ON=C(c2cccs2)/C1=C/c1ccco1 ZINC000000032243 182835286 /nfs/dbraw/zinc/83/52/86/182835286.db2.gz IOZMFGXWDDCMCB-CLFYSBASSA-N 0 0 245.259 2.686 40 30 BFEBRN CCCCOc1c(C#N)cc(F)cc1[N+](=O)[O-] ZINC000225286467 168914029 /nfs/dbraw/zinc/91/40/29/168914029.db2.gz MWFCBPZVHFAMDB-UHFFFAOYSA-N 0 0 238.218 2.784 40 30 BFEBRN CCCCc1nn([C@@H](C)CC)c(N)c1C#N ZINC000225832603 169027097 /nfs/dbraw/zinc/02/70/97/169027097.db2.gz JZVSRBFABHCHOH-VIFPVBQESA-N 0 0 220.320 2.651 40 30 BFEBRN CCCCc1nn([C@H](C)CC)c(N)c1C#N ZINC000225832621 169027614 /nfs/dbraw/zinc/02/76/14/169027614.db2.gz JZVSRBFABHCHOH-SECBINFHSA-N 0 0 220.320 2.651 40 30 BFEBRN CCCCn1c(C#N)cc(N)c1N(CC)CC ZINC000225863893 169033038 /nfs/dbraw/zinc/03/30/38/169033038.db2.gz VBQVIUJREKOSIC-UHFFFAOYSA-N 0 0 234.347 2.588 40 30 BFEBRN O[C@]1(C#Cc2ccccc2)Cc2cccc(F)c21 ZINC000003848057 183250533 /nfs/dbraw/zinc/25/05/33/183250533.db2.gz YZJKRVNAWTYIJU-MRXNPFEDSA-N 0 0 238.261 2.621 40 30 BFEBRN Oc1ccc(C=NNc2ccccc2)c(O)c1 ZINC000026286000 183265305 /nfs/dbraw/zinc/26/53/05/183265305.db2.gz ZNNMXRMLLZVIRS-NTEUORMPSA-N 0 0 228.251 2.544 40 30 BFEBRN Oc1cccc(/N=C\c2ccccc2O)c1 ZINC000104035080 183287332 /nfs/dbraw/zinc/28/73/32/183287332.db2.gz UALRWOGQNILXLJ-ZROIWOOFSA-N 0 0 213.236 2.848 40 30 BFEBRN S=C(NN=C1CCCC1)Nc1ccccc1 ZINC000000491773 183311492 /nfs/dbraw/zinc/31/14/92/183311492.db2.gz HETDFALOTWJVAS-UHFFFAOYSA-N 0 0 233.340 2.903 40 30 BFEBRN O=C1C=C(Br)C[C@H](C(F)(F)F)C1 ZINC000225756839 134357313 /nfs/dbraw/zinc/35/73/13/134357313.db2.gz YEWWSZOZLQPPSH-BYPYZUCNSA-N 0 0 243.022 2.807 40 30 BFEBRN C#CCOc1c(Cl)cc(Cl)cc1C=O ZINC000035121185 383981814 /nfs/dbraw/zinc/98/18/14/383981814.db2.gz QYUIVAMKDFVXFG-UHFFFAOYSA-N 0 0 229.062 2.818 40 30 BFEBRN O=C1CCCC1=C1SCCCS1 ZINC000068590769 384002233 /nfs/dbraw/zinc/00/22/33/384002233.db2.gz VEPPRCVIKQOLSP-UHFFFAOYSA-N 0 0 200.328 2.821 40 30 BFEBRN CCOS(=O)(=O)/C=C/c1ccc(Cl)cc1 ZINC000072482119 384013285 /nfs/dbraw/zinc/01/32/85/384013285.db2.gz TXIYKNQWCNDXKD-BQYQJAHWSA-N 0 0 246.715 2.677 40 30 BFEBRN CC1(C)c2ccccc2C(C)(C)C1=NN ZINC000004265412 384051918 /nfs/dbraw/zinc/05/19/18/384051918.db2.gz BJXWPYCLDMPBAP-UHFFFAOYSA-N 0 0 202.301 2.570 40 30 BFEBRN CC(C)[C@H]1CC[C@@H](C)C[C@H]1OC(=O)CC#N ZINC000003846262 384028599 /nfs/dbraw/zinc/02/85/99/384028599.db2.gz KCZNYQIXVJEFPW-IJLUTSLNSA-N 0 0 223.316 2.904 40 30 BFEBRN CC(=NNc1ccccc1)c1cccnc1 ZINC000004964976 384091012 /nfs/dbraw/zinc/09/10/12/384091012.db2.gz PFVJRCXZDDAHRM-RVDMUPIBSA-N 0 0 211.268 2.918 40 30 BFEBRN N#CCCOCC(Cl)=C(Cl)Cl ZINC000005368940 384112869 /nfs/dbraw/zinc/11/28/69/384112869.db2.gz KKOSFCKDDTWZEK-UHFFFAOYSA-N 0 0 214.479 2.802 40 30 BFEBRN CC(=O)C(Cl)=NNc1ccccc1Cl ZINC000008383118 384201495 /nfs/dbraw/zinc/20/14/95/384201495.db2.gz GDHYSSOCKWDUHA-LCYFTJDESA-N 0 0 231.082 2.893 40 30 BFEBRN C/C(C[C@@H](O)c1ccc2ccccc2n1)=N/O ZINC000100547972 384335206 /nfs/dbraw/zinc/33/52/06/384335206.db2.gz BRHKOJCUSVQRPC-MLJKTZRHSA-N 0 0 230.267 2.508 40 30 BFEBRN C[Si](C)(C)C#Cc1cccc2c[nH]nc21 ZINC000200344804 384331362 /nfs/dbraw/zinc/33/13/62/384331362.db2.gz KBMJSOOMFKAPGF-UHFFFAOYSA-N 0 0 214.344 2.792 40 30 BFEBRN CC/C=C(\CCC)[C@@](C)(C#N)C(=O)OC ZINC000016929449 384473662 /nfs/dbraw/zinc/47/36/62/384473662.db2.gz MLISISAHOURVHQ-OFFHKIPUSA-N 0 0 209.289 2.826 40 30 BFEBRN O/N=C/c1ccc(Cc2ccccc2)o1 ZINC000016953099 384475714 /nfs/dbraw/zinc/47/57/14/384475714.db2.gz BSPQWRTYKWHYSW-UKTHLTGXSA-N 0 0 201.225 2.679 40 30 BFEBRN CSC(=S)N=NC(C)Cc1ccccn1 ZINC000017128194 384482216 /nfs/dbraw/zinc/48/22/16/384482216.db2.gz WUSIBFMGQLGUPZ-XYOKQWHBSA-N 0 0 239.369 2.649 40 30 BFEBRN C=CCOC(=O)c1ccc2[nH]ccc2c1 ZINC000142988213 384531694 /nfs/dbraw/zinc/53/16/94/384531694.db2.gz NEVYHRMJCAGZHD-UHFFFAOYSA-N 0 0 201.225 2.511 40 30 BFEBRN C/C(=C\C(=O)c1ccc(C)cc1)N(C)C ZINC000022126597 384737300 /nfs/dbraw/zinc/73/73/00/384737300.db2.gz WOCSELRLTMCQDJ-PKNBQFBNSA-N 0 0 203.285 2.643 40 30 BFEBRN c1ccc2c(c1)CCCC/C2=N/OC[C@@H]1CO1 ZINC000102961043 384739041 /nfs/dbraw/zinc/73/90/41/384739041.db2.gz LTMIGQKLRCCGLK-VCHHOEMESA-N 0 0 231.295 2.533 40 30 BFEBRN Cc1nn(COc2ccc(C)cc2)c(C)c1C#N ZINC000062701574 384763062 /nfs/dbraw/zinc/76/30/62/384763062.db2.gz HIONGXHPEDFNPD-UHFFFAOYSA-N 0 0 241.294 2.717 40 30 BFEBRN CCCCCCCCCCOC(=O)NCCO ZINC000104364910 384825798 /nfs/dbraw/zinc/82/57/98/384825798.db2.gz KKWYDPRJDPTIJF-UHFFFAOYSA-N 0 0 245.363 2.846 40 30 BFEBRN C#CCOc1c(C)cc(Cl)cc1C#N ZINC000225286831 384829130 /nfs/dbraw/zinc/82/91/30/384829130.db2.gz WUPJQRQQOOPEND-UHFFFAOYSA-N 0 0 205.644 2.532 40 30 BFEBRN CN1C=CCC(/C(=N/O)c2ccccc2)=C1 ZINC000104052796 384794643 /nfs/dbraw/zinc/79/46/43/384794643.db2.gz LUGGYJQARIFXMG-BUHFOSPRSA-N 0 0 214.268 2.598 40 30 BFEBRN CCCn1c(C#N)cc(N)c1CC(C)C ZINC000225851378 384799297 /nfs/dbraw/zinc/79/92/97/384799297.db2.gz KJUVYVBKCOEKHF-UHFFFAOYSA-N 0 0 205.305 2.550 40 30 BFEBRN C=CC[NH2+]Cc1ccc(C)c(C)c1OCC ZINC000095094900 384960706 /nfs/dbraw/zinc/96/07/06/384960706.db2.gz OBLAXLVDUPYMQQ-UHFFFAOYSA-N 0 0 219.328 2.978 40 30 BFEBRN C=CCn1c(C#N)cc(N)c1CCC(C)C ZINC000225853373 384901144 /nfs/dbraw/zinc/90/11/44/384901144.db2.gz RDXRGLBOHCYZID-UHFFFAOYSA-N 0 0 217.316 2.717 40 30 BFEBRN C=CCn1c(C#N)cc(N)c1CCCCC ZINC000225853391 384901817 /nfs/dbraw/zinc/90/18/17/384901817.db2.gz QHLLQYBPQRHFOE-UHFFFAOYSA-N 0 0 217.316 2.861 40 30 BFEBRN Cc1ccc(NC(=O)C2(C#N)CC2)c(C)c1 ZINC000156825382 384967603 /nfs/dbraw/zinc/96/76/03/384967603.db2.gz CZTILXCXAASMGF-UHFFFAOYSA-N 0 0 214.268 2.546 40 30 BFEBRN Cc1cc(OCc2ccccc2)ncc1/C=N/O ZINC000072223412 385113951 /nfs/dbraw/zinc/11/39/51/385113951.db2.gz XNJNPMSOZUMDCW-CXUHLZMHSA-N 0 0 242.278 2.777 40 30 BFEBRN O=Cc1ccc(/C=C\C(=O)c2ccccc2)o1 ZINC000033371893 385228510 /nfs/dbraw/zinc/22/85/10/385228510.db2.gz WUJBMWMNRLSJID-HJWRWDBZSA-N 0 0 226.231 2.988 40 30 BFEBRN CCc1cccc(C2(C#N)CC(OC)(OC)C2)c1 ZINC000096509070 385237367 /nfs/dbraw/zinc/23/73/67/385237367.db2.gz QIDLXZGWCZQDJF-UHFFFAOYSA-N 0 0 245.322 2.793 40 30 BFEBRN C[C@]1(F)OC(F)(F)C(F)(F)C1(F)F ZINC000064219787 385247158 /nfs/dbraw/zinc/24/71/58/385247158.db2.gz OVOUPEXFPKOZTP-REOHCLBHSA-N 0 0 212.064 2.566 40 30 BFEBRN CC(C)CN1c2ccccc2CC[C@H]1C=O ZINC000096510403 385250471 /nfs/dbraw/zinc/25/04/71/385250471.db2.gz LUDLNAJVBGCJNI-ZDUSSCGKSA-N 0 0 217.312 2.663 40 30 BFEBRN CC(C)CN1c2ccccc2CC[C@@H]1C=O ZINC000096510402 385250718 /nfs/dbraw/zinc/25/07/18/385250718.db2.gz LUDLNAJVBGCJNI-CYBMUJFWSA-N 0 0 217.312 2.663 40 30 BFEBRN CC(=O)Nc1ccc(/N=C/c2cccn2C)cc1 ZINC000409093793 385472433 /nfs/dbraw/zinc/47/24/33/385472433.db2.gz BQFUCWCDYQHJMI-XNTDXEJSSA-N 0 0 241.294 2.734 40 30 BFEBRN Cn1cccc1/C=N/c1cccc(F)c1 ZINC000409100430 385477474 /nfs/dbraw/zinc/47/74/74/385477474.db2.gz NFVASRGWWJLEQN-NTEUORMPSA-N 0 0 202.232 2.915 40 30 BFEBRN COC(=O)c1ccc(/N=C/c2cccn2C)cc1 ZINC000409097597 385478129 /nfs/dbraw/zinc/47/81/29/385478129.db2.gz MNVSITCGWPVPPM-XNTDXEJSSA-N 0 0 242.278 2.562 40 30 BFEBRN Cn1cccc1/C=N\c1ccc2c(c1)OCO2 ZINC000409103305 385479623 /nfs/dbraw/zinc/47/96/23/385479623.db2.gz VXDOJGMCQDHOHM-ZSOIEALJSA-N 0 0 228.251 2.504 40 30 BFEBRN COC(=O)c1cccc(/N=C\c2cccn2C)c1 ZINC000409105685 385482458 /nfs/dbraw/zinc/48/24/58/385482458.db2.gz KDBJSZCTFXGTHC-GDNBJRDFSA-N 0 0 242.278 2.562 40 30 BFEBRN O=C[C@H]1C[C@@H]1c1ccccc1Br ZINC000075422305 385493411 /nfs/dbraw/zinc/49/34/11/385493411.db2.gz QPUOVWMSNKRPBF-APPZFPTMSA-N 0 0 225.085 2.752 40 30 BFEBRN CCCCOC(=O)[C@@H](C#N)Cc1ccccc1 ZINC000003159547 385519754 /nfs/dbraw/zinc/51/97/54/385519754.db2.gz ZRYGZYFWJAKWQY-CYBMUJFWSA-N 0 0 231.295 2.712 40 30 BFEBRN CN(C)[C@H](C#N)c1ccc(OC(F)(F)F)cc1 ZINC000037354788 386192782 /nfs/dbraw/zinc/19/27/82/386192782.db2.gz VFQPNRMMCAUYDH-SNVBAGLBSA-N 0 0 244.216 2.711 40 30 BFEBRN O/N=C(\Cl)c1c(F)cccc1Cl ZINC000136871312 386621880 /nfs/dbraw/zinc/62/18/80/386621880.db2.gz XQUJVGVNTYDLIG-XFFZJAGNSA-N 0 0 208.019 2.854 40 30 BFEBRN Cc1nn(C)c(C#C[Si](C)(C)C)c1Cl ZINC000216572075 386686330 /nfs/dbraw/zinc/68/63/30/386686330.db2.gz CTZXCZZBWMCCDP-UHFFFAOYSA-N 0 0 226.783 2.611 40 30 BFEBRN C=C(C)[C@@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1 ZINC000004974872 386792384 /nfs/dbraw/zinc/79/23/84/386792384.db2.gz IPKALXMMEORCDC-MRVWCRGKSA-N 0 0 222.328 2.853 40 30 BFEBRN CC(C)(C)COc1ccc(C=O)cc1C#N ZINC000575421759 387030731 /nfs/dbraw/zinc/03/07/31/387030731.db2.gz BEGOPBSUDMXWMZ-UHFFFAOYSA-N 0 0 217.268 2.796 40 30 BFEBRN Cc1cc(C#N)c(C)n1Cc1ccco1 ZINC000223698955 387106516 /nfs/dbraw/zinc/10/65/16/387106516.db2.gz RMEPBKIZOUVMCK-UHFFFAOYSA-N 0 0 200.241 2.618 40 30 BFEBRN COC(=O)CC[C@@H](C#N)c1ccccc1Cl ZINC000575440535 387135673 /nfs/dbraw/zinc/13/56/73/387135673.db2.gz PCSVFKYHDJOSFL-VIFPVBQESA-N 0 0 237.686 2.900 40 30 BFEBRN Cn1cc(C#C[Si](C)(C)C)c(C2CC2)n1 ZINC000203600084 387510583 /nfs/dbraw/zinc/51/05/83/387510583.db2.gz QJEBOSZYJSEGPR-UHFFFAOYSA-N 0 0 218.376 2.526 40 30 BFEBRN N#Cc1cn(-c2ccccc2Cl)cc1N ZINC000242575114 387674219 /nfs/dbraw/zinc/67/42/19/387674219.db2.gz NSMXXHJLIOHSQP-UHFFFAOYSA-N 0 0 217.659 2.585 40 30 BFEBRN CC(Cl)=NOC(=O)Nc1cccc(F)c1 ZINC000102099785 387724573 /nfs/dbraw/zinc/72/45/73/387724573.db2.gz JOCATTCFNOHYOP-MLPAPPSSSA-N 0 0 230.626 2.946 40 30 BFEBRN N#Cc1cccc2c(Cl)nc(Cl)nc12 ZINC000032915168 256523946 /nfs/dbraw/zinc/52/39/46/256523946.db2.gz LUCPYAXUBBOULM-UHFFFAOYSA-N 0 0 224.050 2.808 40 30 BFEBRN CC[C@@H](C)Sc1nc(N)c(C#N)c(C2CC2)n1 ZINC000225893773 388344680 /nfs/dbraw/zinc/34/46/80/388344680.db2.gz UVBIYLQDFFGDIP-SSDOTTSWSA-N 0 0 248.355 2.698 40 30 BFEBRN Cc1ccc(Cn2c(C)cc(C#N)c2C)o1 ZINC000226033653 388345472 /nfs/dbraw/zinc/34/54/72/388345472.db2.gz XSRHJHDOSFWEFR-UHFFFAOYSA-N 0 0 214.268 2.926 40 30 BFEBRN C=CCOc1c(F)c(F)c(F)c(F)c1F ZINC000008698374 388407498 /nfs/dbraw/zinc/40/74/98/388407498.db2.gz MYRHORGTVILPRU-UHFFFAOYSA-N 0 0 224.128 2.947 40 30 BFEBRN C#CCn1cc(-c2ccc(OCC)cc2)cn1 ZINC000085391438 256771707 /nfs/dbraw/zinc/77/17/07/256771707.db2.gz JHQDPIPURATSEC-UHFFFAOYSA-N 0 0 226.279 2.582 40 30 BFEBRN O=C(/C=C/c1ccc(O)c(O)c1)c1ccccc1 ZINC000003921793 388588151 /nfs/dbraw/zinc/58/81/51/388588151.db2.gz HHKVOYUYPYZFHJ-SOFGYWHQSA-N 0 0 240.258 2.994 40 30 BFEBRN N#C[C@@H]1CCC[C@H]1NCc1ccc(Cl)nc1 ZINC000216714442 388584938 /nfs/dbraw/zinc/58/49/38/388584938.db2.gz KWQZBPXEJYTMPW-WDEREUQCSA-N 0 0 235.718 2.517 40 30 BFEBRN CCCc1c(C#N)cc(C(C)=O)n1CCC ZINC000078404497 388680564 /nfs/dbraw/zinc/68/05/64/388680564.db2.gz OMDSZPKWBJTRDX-UHFFFAOYSA-N 0 0 218.300 2.925 40 30 BFEBRN COc1c(C)c(C)c(Br)cc1C#N ZINC000057339818 388621946 /nfs/dbraw/zinc/62/19/46/388621946.db2.gz RVDJJXSZLNVOEN-UHFFFAOYSA-N 0 0 240.100 2.946 40 30 BFEBRN C/C(Cc1ccc(Br)cc1)=N\O ZINC000100090901 388653355 /nfs/dbraw/zinc/65/33/55/388653355.db2.gz UDYAQLHGHOJCEA-YRNVUSSQSA-N 0 0 228.089 2.842 40 30 BFEBRN C=CC[C@@H](O)/C=C/c1ccccc1OC ZINC000083311892 388653443 /nfs/dbraw/zinc/65/34/43/388653443.db2.gz WJMSSIRWBOXKGO-BZYZDCJZSA-N 0 0 204.269 2.645 40 30 BFEBRN C#CC[C@](C)(O)c1ccc(OC(F)(F)F)cc1 ZINC000575447607 388719855 /nfs/dbraw/zinc/71/98/55/388719855.db2.gz CWWNGAHKIMGVAH-NSHDSACASA-N 0 0 244.212 2.816 40 30 BFEBRN N#Cc1c2c(c(-c3ccco3)[nH]c1=S)CCC2 ZINC000095117594 388759745 /nfs/dbraw/zinc/75/97/45/388759745.db2.gz ZQFUCDTWPOZPCS-UHFFFAOYSA-N 0 0 242.303 2.991 40 30 BFEBRN COc1cccc(/N=C/c2cccn2C)c1 ZINC000409094524 397760308 /nfs/dbraw/zinc/76/03/08/397760308.db2.gz FLCSCTKEGLMIOZ-GXDHUFHOSA-N 0 0 214.268 2.784 40 30 BFEBRN C(=N/OCCc1ccccc1)\c1ccncc1 ZINC000001670332 166229628 /nfs/dbraw/zinc/22/96/28/166229628.db2.gz KSSSPNXPNSIVQI-FOWTUZBSSA-N 0 0 226.279 2.675 40 30 BFEBRN C=CCN(Cc1ccccc1)[C@H]1CCCC1=O ZINC000034062651 166345693 /nfs/dbraw/zinc/34/56/93/166345693.db2.gz CJSUFXJULCLPMS-AWEZNQCLSA-N 0 0 229.323 2.796 40 30 BFEBRN C=CCNC(=O)CSCc1ccccc1C ZINC000041365686 166373008 /nfs/dbraw/zinc/37/30/08/166373008.db2.gz LXQFIKAXMDVFHX-UHFFFAOYSA-N 0 0 235.352 2.530 40 30 BFEBRN C=CCNC(=S)N[C@@H]1CCCc2ccccc21 ZINC000006262043 166396988 /nfs/dbraw/zinc/39/69/88/166396988.db2.gz SHQNXVXQMSCHPY-CYBMUJFWSA-N 0 0 246.379 2.714 40 30 BFEBRN C=CCOC(=O)C[C@@H](O)/C(=C/CCC)CC ZINC000001696890 166411235 /nfs/dbraw/zinc/41/12/35/166411235.db2.gz RHAXPQPOCPMQGW-JATZPVMKSA-N 0 0 226.316 2.603 40 30 BFEBRN C=CCOc1ccc(Br)c(N)c1 ZINC000085389599 166424225 /nfs/dbraw/zinc/42/42/25/166424225.db2.gz JNJZSRDCCQMVJP-UHFFFAOYSA-N 0 0 228.089 2.596 40 30 BFEBRN CCN(CC)[C@@H](C#N)c1ccc(F)cc1 ZINC000019934221 169795149 /nfs/dbraw/zinc/79/51/49/169795149.db2.gz MYFBQCNEASUYJR-LBPRGKRZSA-N 0 0 206.264 2.732 40 30 BFEBRN CC1=CC(=O)[C@@H]2C(C)(C)CCC[C@]2(C)[C@H]1CO ZINC000031159935 168092171 /nfs/dbraw/zinc/09/21/71/168092171.db2.gz CDVMOSRXPDTXBF-NJZAAPMLSA-N 0 0 236.355 2.957 40 30 biogenic,in-vitro BFEBRN CC1=NOC(=O)/C1=C\[C@@H](C)c1ccccc1 ZINC000096193656 168136210 /nfs/dbraw/zinc/13/62/10/168136210.db2.gz HDBWIOGGQWBADQ-ZPBHHCQCSA-N 0 0 215.252 2.649 40 30 BFEBRN CC(C)n1c(C#N)cc(N)c1N1CCC(C)CC1 ZINC000225866445 168187862 /nfs/dbraw/zinc/18/78/62/168187862.db2.gz YDZPOOJHOIHAFT-UHFFFAOYSA-N 0 0 246.358 2.759 40 30 BFEBRN CCOC(=O)/C(=C\c1cccc(C)c1)C(C)=O ZINC000005723026 170180180 /nfs/dbraw/zinc/18/01/80/170180180.db2.gz ZUQVRBVENDAGKD-LCYFTJDESA-N 0 0 232.279 2.531 40 30 BFEBRN CCOC(=O)[C@@](C#N)(CC)C(C)=C1CC1 ZINC000001716681 170260144 /nfs/dbraw/zinc/26/01/44/170260144.db2.gz QCDDSRISLJCDRZ-GFCCVEGCSA-N 0 0 207.273 2.580 40 30 BFEBRN CCOC(=O)c1sc(C(C)C)c(C#N)c1N ZINC000144198835 170310681 /nfs/dbraw/zinc/31/06/81/170310681.db2.gz WFYITFWNBQRMNA-UHFFFAOYSA-N 0 0 238.312 2.502 40 30 BFEBRN CCOCC(=O)[C@@H](C#N)c1ccc(Cl)cc1 ZINC000005575712 170350430 /nfs/dbraw/zinc/35/04/30/170350430.db2.gz KZQHLLNKTAFEIL-NSHDSACASA-N 0 0 237.686 2.553 40 30 BFEBRN CCc1c(N)cc(C#N)n1C1CCCC1 ZINC000225853063 171744216 /nfs/dbraw/zinc/74/42/16/171744216.db2.gz JAFDLECKSHRCEV-UHFFFAOYSA-N 0 0 203.289 2.619 40 30 BFEBRN COC(=O)c1cccc(OCC2(C#N)CCC2)c1 ZINC000085390379 173896747 /nfs/dbraw/zinc/89/67/47/173896747.db2.gz DENZTEDRTYSVBT-UHFFFAOYSA-N 0 0 245.278 2.546 40 30 BFEBRN COc1ccc(-c2ccc(C#N)o2)cc1[N+](=O)[O-] ZINC000020134622 175032274 /nfs/dbraw/zinc/03/22/74/175032274.db2.gz PKORGEAOMHLDEE-UHFFFAOYSA-N 0 0 244.206 2.735 40 30 BFEBRN COc1ccc(OCC(C)C)c(C#N)c1 ZINC000225287900 175171730 /nfs/dbraw/zinc/17/17/30/175171730.db2.gz BDWLIKJKCWGXFK-UHFFFAOYSA-N 0 0 205.257 2.602 40 30 BFEBRN COc1ccc2c(c1C)CC[C@@](C)(C#N)C2=O ZINC000001698911 175220273 /nfs/dbraw/zinc/22/02/73/175220273.db2.gz HZLDKRYPHSJZBD-AWEZNQCLSA-N 0 0 229.279 2.662 40 30 BFEBRN COc1ccccc1-n1c(C)cc(C#N)c1C ZINC000032015196 175312842 /nfs/dbraw/zinc/31/28/42/175312842.db2.gz JFKHRXISPQAUCZ-UHFFFAOYSA-N 0 0 226.279 2.974 40 30 BFEBRN COc1ccccc1/C=N/N=C/c1ccco1 ZINC000001709269 175315402 /nfs/dbraw/zinc/31/54/02/175315402.db2.gz FJUGALZOMBNFCB-AOEKMSOUSA-N 0 0 228.251 2.741 40 30 BFEBRN COc1ccccc1CN/N=C/c1cccs1 ZINC000020762286 175325875 /nfs/dbraw/zinc/32/58/75/175325875.db2.gz UXYYUGZQQSEAPC-XNTDXEJSSA-N 0 0 246.335 2.880 40 30 BFEBRN COc1ccccc1Nc1ccc(C#N)cc1N ZINC000035674464 175340232 /nfs/dbraw/zinc/34/02/32/175340232.db2.gz LWGMAKDRSDBKHL-UHFFFAOYSA-N 0 0 239.278 2.893 40 30 BFEBRN Cc1c(C#N)cc(C=O)n1C1CCCCC1 ZINC000225301067 177557076 /nfs/dbraw/zinc/55/70/76/177557076.db2.gz VRNQDMGATFTQPM-UHFFFAOYSA-N 0 0 216.284 2.986 40 30 BFEBRN Cc1c(C#N)cc(C=O)n1C1CCCC1 ZINC000225301019 177557290 /nfs/dbraw/zinc/55/72/90/177557290.db2.gz CBFPPLFLSNUGEO-UHFFFAOYSA-N 0 0 202.257 2.596 40 30 BFEBRN COC(=O)c1ccccc1C#C[Si](C)(C)C ZINC000169918979 487910700 /nfs/dbraw/zinc/91/07/00/487910700.db2.gz KJKMOADDOGZYQC-UHFFFAOYSA-N 0 0 232.355 2.702 40 30 BFEBRN CC(=O)NC1(C#N)c2ccccc2-c2ccccc21 ZINC000001599684 322810419 /nfs/dbraw/zinc/81/04/19/322810419.db2.gz DQFHMXZZMZUVSH-UHFFFAOYSA-N 0 0 248.285 2.570 40 30 BFEBRN C=CCn1cnc(-c2cccc(Cl)c2)c1N ZINC000100761289 323184964 /nfs/dbraw/zinc/18/49/64/323184964.db2.gz DMNAFVNQSDCRJE-UHFFFAOYSA-N 0 0 233.702 2.972 40 30 BFEBRN Fc1ccc(C=Nc2ccccn2)cc1 ZINC000254557727 325760102 /nfs/dbraw/zinc/76/01/02/325760102.db2.gz PVXHXNDPLBGVSE-UHFFFAOYSA-N 0 0 200.216 2.971 40 30 BFEBRN CC(C)(C#N)Nc1cncc(Br)c1 ZINC000225737862 518508248 /nfs/dbraw/zinc/50/82/48/518508248.db2.gz JIRTXEASQMWMFO-UHFFFAOYSA-N 0 0 240.104 2.558 40 30 BFEBRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)CC[C@H]12 ZINC000105223888 518656999 /nfs/dbraw/zinc/65/69/99/518656999.db2.gz XQVSREKNQZKAKU-ZOAWPARFSA-N 0 0 248.322 2.522 40 30 biogenic,in-vitro BFEBRN CCCCCCCC(=O)N1C[C@@H](C)O[C@H](C)C1 ZINC000104156458 519960696 /nfs/dbraw/zinc/96/06/96/519960696.db2.gz UVNNODIUZNRTHY-CHWSQXEVSA-N 0 0 241.375 2.983 40 30 BFEBRN C[Si](C)(C)C#CC(=O)COCc1ccccc1 ZINC000199547190 525397489 /nfs/dbraw/zinc/39/74/89/525397489.db2.gz QNXUXGZDIORLTE-UHFFFAOYSA-N 0 0 246.382 2.653 40 30 BFEBRN Cc1ccc2c(/C(Cl)=N/O)c[nH]c2c1 ZINC000228915447 526115153 /nfs/dbraw/zinc/11/51/53/526115153.db2.gz IVNMHXORIHEJHO-RAXLEYEMSA-N 0 0 208.648 2.851 40 30 BFEBRN N#CC[C@H]1CCCCN1Cc1ccccc1 ZINC000115680177 526481391 /nfs/dbraw/zinc/48/13/91/526481391.db2.gz KPASZXJUWNSDJQ-CQSZACIVSA-N 0 0 214.312 2.955 40 30 BFEBRN N#CCc1c([N+](=O)[O-])cccc1C(F)(F)F ZINC000032235670 526481683 /nfs/dbraw/zinc/48/16/83/526481683.db2.gz OQWQVGJIDPGWIK-UHFFFAOYSA-N 0 0 230.145 2.680 40 30 BFEBRN CC(C)(C#CC[C@H]1C[C@@H]2C=C[C@H]1C2)OC[C@@H]1CO1 ZINC000005379429 534967209 /nfs/dbraw/zinc/96/72/09/534967209.db2.gz QXCQGMCSHFXREC-AJNGGQMLSA-N 0 0 246.350 2.786 40 30 BFEBRN COCc1cc(C)nc(SC(C)C)c1C#N ZINC000409178493 536704896 /nfs/dbraw/zinc/70/48/96/536704896.db2.gz IWOHKVIYLLAVTM-UHFFFAOYSA-N 0 0 236.340 2.909 40 30 BFEBRN O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1n1cnc2ccccc21 ZINC000005338698 136215069 /nfs/dbraw/zinc/21/50/69/136215069.db2.gz CCDKTRCRBOOFBF-VPHKZNLGSA-N 0 0 241.294 2.838 40 30 BFEBRN Cc1cc(NC(C)C)nc(NC(C)C)c1C#N ZINC000031769715 178152681 /nfs/dbraw/zinc/15/26/81/178152681.db2.gz WAGVTOORBHYHBV-UHFFFAOYSA-N 0 0 232.331 2.902 40 30 BFEBRN Cc1cc([N+](=O)[O-])cc(C#N)c1OC(C)C ZINC000225287455 178270277 /nfs/dbraw/zinc/27/02/77/178270277.db2.gz VRYHQJXVZUVRRT-UHFFFAOYSA-N 0 0 220.228 2.562 40 30 BFEBRN Cc1ccc(/N=C/c2ccccc2O)nc1 ZINC000003161598 178359537 /nfs/dbraw/zinc/35/95/37/178359537.db2.gz WHTPNMZDYZCRIN-OQLLNIDSSA-N 0 0 212.252 2.846 40 30 BFEBRN CCCCCCCCC[C@]1(C)NC(=O)NC1=O ZINC000001652262 342707158 /nfs/dbraw/zinc/70/71/58/342707158.db2.gz UUPOKCDCMNTJLL-ZDUSSCGKSA-N 0 0 240.347 2.725 40 30 BFEBRN CCCCCCCCOC(=O)CCN1CC1 ZINC000001667834 342707663 /nfs/dbraw/zinc/70/76/63/342707663.db2.gz KOSMZUJNKIHECN-UHFFFAOYSA-N 0 0 227.348 2.596 40 30 BFEBRN O=C1c2ccccc2C(=O)C2=C1SCCS2 ZINC000001685892 342708971 /nfs/dbraw/zinc/70/89/71/342708971.db2.gz IVQJELKILULDFK-UHFFFAOYSA-N 0 0 248.328 2.757 40 30 BFEBRN CCCCCCCCCCNC(=O)[C@H](C)O ZINC000001712704 342710615 /nfs/dbraw/zinc/71/06/15/342710615.db2.gz NUXGELRNTBNWTF-LBPRGKRZSA-N 0 0 229.364 2.624 40 30 BFEBRN CCCCCCCCS[C@H](C)C(N)=O ZINC000001847374 342712837 /nfs/dbraw/zinc/71/28/37/342712837.db2.gz VEFIMOIFFKQCTC-SNVBAGLBSA-N 0 0 217.378 2.954 40 30 BFEBRN C[C@H](C#N)OC(=O)Nc1cccc(Cl)c1 ZINC000002045539 342715383 /nfs/dbraw/zinc/71/53/83/342715383.db2.gz PYDFEASVFQEKCV-SSDOTTSWSA-N 0 0 224.647 2.801 40 30 BFEBRN CCCCCc1ccc(C(=O)NO)cc1 ZINC000005259969 342760947 /nfs/dbraw/zinc/76/09/47/342760947.db2.gz ICJGSZVCVZYRLB-UHFFFAOYSA-N 0 0 207.273 2.538 40 30 BFEBRN C=CCOc1ccc(/C=C/[N+](=O)[O-])cc1OCC ZINC000006844844 342784926 /nfs/dbraw/zinc/78/49/26/342784926.db2.gz WINFMGQRYNNZTJ-BQYQJAHWSA-N 0 0 249.266 2.898 40 30 BFEBRN CCc1ccc(/N=C2/NC(=O)[C@H](CC)S2)cc1 ZINC000006871003 342785500 /nfs/dbraw/zinc/78/55/00/342785500.db2.gz JLRHMCPQFFZYOW-NSHDSACASA-N 0 0 248.351 2.878 40 30 BFEBRN CCCCCCCCCCCCNC(=O)C[NH3+] ZINC000043335077 342793243 /nfs/dbraw/zinc/79/32/43/342793243.db2.gz COQIWLXONHFWES-UHFFFAOYSA-N 0 0 242.407 2.982 40 30 BFEBRN Cc1cc(/C=N/O)cnc1N1CCCCCC1 ZINC000072222474 259320024 /nfs/dbraw/zinc/32/00/24/259320024.db2.gz YPOWOUVEDXWCPX-XNTDXEJSSA-N 0 0 233.315 2.579 40 30 BFEBRN Cc1cc(/C=N/O)cnc1Nc1ccccc1 ZINC000072222265 259320893 /nfs/dbraw/zinc/32/08/93/259320893.db2.gz PBGMASHRFXWOMR-OQLLNIDSSA-N 0 0 227.267 2.942 40 30 BFEBRN CCCN(CCC)c1cc(C)c(/C=N/O)cn1 ZINC000072223277 259320766 /nfs/dbraw/zinc/32/07/66/259320766.db2.gz OVIQKMNKYMCIFG-XNTDXEJSSA-N 0 0 235.331 2.825 40 30 BFEBRN Cc1nc(Nc2ccccc2)ccc1/C=N/O ZINC000072224346 259321849 /nfs/dbraw/zinc/32/18/49/259321849.db2.gz JHVQIUZWXPDCOZ-NTEUORMPSA-N 0 0 227.267 2.942 40 30 BFEBRN CCCN(CCC)c1ccc(/C=N/O)c(C)n1 ZINC000072224319 259322212 /nfs/dbraw/zinc/32/22/12/259322212.db2.gz GJTRMVFZHUYKEU-GXDHUFHOSA-N 0 0 235.331 2.825 40 30 BFEBRN O/N=C/c1ccc(Oc2ccccc2)nc1 ZINC000072225173 259322228 /nfs/dbraw/zinc/32/22/28/259322228.db2.gz QLOZSFZRXXWOMR-NTEUORMPSA-N 0 0 214.224 2.682 40 30 BFEBRN CC(C)C(=O)N1c2ccccc2[C@@H](C=O)C[C@@H]1C ZINC000217549691 398321743 /nfs/dbraw/zinc/32/17/43/398321743.db2.gz ITIXEQRDDZXHDL-NWDGAFQWSA-N 0 0 245.322 2.750 40 30 BFEBRN C[C@H]1C[C@@H](C=O)c2ccccc2N1C(=O)C1CC1 ZINC000217549258 398321754 /nfs/dbraw/zinc/32/17/54/398321754.db2.gz AHDPIFMVEJIYBV-JQWIXIFHSA-N 0 0 243.306 2.504 40 30 BFEBRN Nc1ccccc1/N=C\c1ccccc1O ZINC000104253577 398324265 /nfs/dbraw/zinc/32/42/65/398324265.db2.gz ILNFSHVHMVYGNF-DHDCSXOGSA-N 0 0 212.252 2.725 40 30 BFEBRN CO[P@@](C)(=O)/C(Cc1ccccc1)=N\O ZINC000017254113 342922728 /nfs/dbraw/zinc/92/27/28/342922728.db2.gz NFNSCRWAQXPMNQ-JQPIKURYSA-N 0 0 227.200 2.571 40 30 BFEBRN CCO/C=N/c1[nH]c(SCC)c(C#N)c1C#N ZINC000017355076 342923951 /nfs/dbraw/zinc/92/39/51/342923951.db2.gz AZLMULPLVCXBJG-VGOFMYFVSA-N 0 0 248.311 2.566 40 30 BFEBRN Cl/N=C1\C=CC(Cl)=C\C1=N/Cl ZINC000017747587 342927831 /nfs/dbraw/zinc/92/78/31/342927831.db2.gz BVGZZKCRZBKROR-YOYBCKCWSA-N 0 0 209.463 2.869 40 30 BFEBRN CCOc1c(C)cc(C(=O)CC#N)cc1C ZINC000113704446 398332949 /nfs/dbraw/zinc/33/29/49/398332949.db2.gz MIFRNUXPSMESAQ-UHFFFAOYSA-N 0 0 217.268 2.799 40 30 BFEBRN CCCCCn1c(C#N)cc(N)c1N1CCCC1 ZINC000225864580 398341598 /nfs/dbraw/zinc/34/15/98/398341598.db2.gz FWUNFYDHRMFIRI-UHFFFAOYSA-N 0 0 246.358 2.732 40 30 BFEBRN O=[N+]([O-])c1ccc(N=NC2C[C@@H]3C=CC[C@H]23)cc1 ZINC000020823173 342995074 /nfs/dbraw/zinc/99/50/74/342995074.db2.gz DWBVNUYMYUVDPD-LUTBFBCPSA-N 0 0 243.266 2.959 40 30 BFEBRN N#CC1(c2ccccc2)CCC2(CC1)OCCO2 ZINC000039188460 133462313 /nfs/dbraw/zinc/46/23/13/133462313.db2.gz NGPVZFGEMDNOTA-UHFFFAOYSA-N 0 0 243.306 2.765 40 30 BFEBRN Nc1cccc(/C=C/C(=O)c2cccnc2)c1 ZINC000025664308 343093812 /nfs/dbraw/zinc/09/38/12/343093812.db2.gz COJAKGKKRFRPLP-VOTSOKGWSA-N 0 0 224.263 2.560 40 30 BFEBRN C/C(=C\C(=O)c1cccnc1)N1CCCCC1 ZINC000032100692 343229585 /nfs/dbraw/zinc/22/95/85/343229585.db2.gz IMUDZFYZRQRBAS-ZRDIBKRKSA-N 0 0 230.311 2.654 40 30 BFEBRN CC(=O)OCC[C@@H](C)CC[C@@H]1OC1(C)C ZINC000034612660 343275943 /nfs/dbraw/zinc/27/59/43/343275943.db2.gz MRGMCVIMBUZMEC-ONGXEEELSA-N 0 0 214.305 2.533 40 30 BFEBRN Fc1ccc(NN=Cc2cccnc2)cc1 ZINC000006242730 344384130 /nfs/dbraw/zinc/38/41/30/344384130.db2.gz SUBCQWOUAVQDIU-OQLLNIDSSA-N 0 0 215.231 2.667 40 30 BFEBRN N#Cc1cncc(Oc2ccc(C=O)cc2)c1 ZINC000114751002 537900426 /nfs/dbraw/zinc/90/04/26/537900426.db2.gz SFOOZDJICLEVQU-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN C=CCNC(=O)Nc1ccc2sc(C)nc2c1 ZINC000408979899 136731315 /nfs/dbraw/zinc/73/13/15/136731315.db2.gz SXYJQPVVWOYRNS-UHFFFAOYSA-N 0 0 247.323 2.912 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@H]3O[C@]3(C)CCC=C(C)CC[C@H]12 ZINC000253986906 192371312 /nfs/dbraw/zinc/37/13/12/192371312.db2.gz KTEXNACQROZXEV-RGCMKSIDSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN CSc1nccc(N=NC2CCCCC2)n1 ZINC000006425467 187412796 /nfs/dbraw/zinc/41/27/96/187412796.db2.gz VYWDKVNLGXOCPX-UHFFFAOYSA-N 0 0 236.344 2.931 40 30 BFEBRN CC(C)(CO)/N=C/c1ccccc1Cl ZINC000012403012 187414102 /nfs/dbraw/zinc/41/41/02/187414102.db2.gz ZLMIBFJYFFRHFJ-NTUHNPAUSA-N 0 0 211.692 2.530 40 30 BFEBRN CC(=O)C[C@@](F)(OC(F)(F)F)C(F)(F)F ZINC000016158495 187415981 /nfs/dbraw/zinc/41/59/81/187415981.db2.gz HBCCWHHGCKXNAB-SCSAIBSYSA-N 0 0 242.090 2.730 40 30 BFEBRN Cc1nc2sc(N)c(C#N)c2c(C)c1C ZINC000095951896 180117350 /nfs/dbraw/zinc/11/73/50/180117350.db2.gz XLHYSIPVWABCAY-UHFFFAOYSA-N 0 0 217.297 2.675 40 30 BFEBRN N#CCCn1cccc1C(=O)c1ccccc1 ZINC000067665128 187441457 /nfs/dbraw/zinc/44/14/57/187441457.db2.gz GNXCXNKMDVRJJR-UHFFFAOYSA-N 0 0 224.263 2.633 40 30 in-vitro BFEBRN N#Cc1nc(-c2ccccc2)cnc1Cl ZINC000034503766 350266751 /nfs/dbraw/zinc/26/67/51/350266751.db2.gz VCLIHNVVBLRGLU-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN C#Cc1c(F)cc(C(F)(F)F)cc1F ZINC000097436578 187536451 /nfs/dbraw/zinc/53/64/51/187536451.db2.gz MYBVIIGEJDNNRI-UHFFFAOYSA-N 0 0 206.113 2.965 40 30 BFEBRN C=CCc1cc2c(cc1OCCC)OCO2 ZINC000001652133 187538220 /nfs/dbraw/zinc/53/82/20/187538220.db2.gz QUXUSWRLFAQXRJ-UHFFFAOYSA-N 0 0 220.268 2.933 40 30 BFEBRN Cc1cc(Br)ccc1C(=O)CC#N ZINC000036830416 363184896 /nfs/dbraw/zinc/18/48/96/363184896.db2.gz OTPYYRJREMNYOA-UHFFFAOYSA-N 0 0 238.084 2.854 40 30 BFEBRN CS/C(=N/C#N)Sc1ccccc1 ZINC000100340171 187803138 /nfs/dbraw/zinc/80/31/38/187803138.db2.gz DFCMEHPDGATCFE-LUAWRHEFSA-N 0 0 208.311 2.979 40 30 BFEBRN Cc1ccc(C=O)n1Cc1ccccc1C#N ZINC000226032699 187831981 /nfs/dbraw/zinc/83/19/81/187831981.db2.gz ANMBMPPRSCKTTI-UHFFFAOYSA-N 0 0 224.263 2.529 40 30 BFEBRN C#Cc1ccc(OCC(F)(F)F)cc1 ZINC000169797011 188079119 /nfs/dbraw/zinc/07/91/19/188079119.db2.gz XLPSQJGJKTVIOC-UHFFFAOYSA-N 0 0 200.159 2.609 40 30 BFEBRN CC(=O)C(=CNc1ccc(Cl)cc1)C(C)=O ZINC000004267327 188101854 /nfs/dbraw/zinc/10/18/54/188101854.db2.gz IDZSBUAVLTVTFV-UHFFFAOYSA-N 0 0 237.686 2.814 40 30 BFEBRN CN(C)c1ccc(/C=N/N=C\c2ccco2)cc1 ZINC000008627675 188104473 /nfs/dbraw/zinc/10/44/73/188104473.db2.gz YGENLWYNHAZKMQ-AXOLISODSA-N 0 0 241.294 2.799 40 30 BFEBRN C=CC[C@](C#N)(C(=O)OCC)/C(C)=C\C ZINC000016930614 188106772 /nfs/dbraw/zinc/10/67/72/188106772.db2.gz GDDASZVCTRBTHO-XTOZHPGHSA-N 0 0 207.273 2.602 40 30 BFEBRN C/C=C(/C)[C@@](C#N)(CCC)C(=O)OCC ZINC000017162205 188107477 /nfs/dbraw/zinc/10/74/77/188107477.db2.gz VTSXSFDYXGOMAM-GYGFLDJKSA-N 0 0 209.289 2.826 40 30 BFEBRN FC(F)(Cl)[C@@](F)(Cl)C[C@@H]1CO1 ZINC000001681827 180877462 /nfs/dbraw/zinc/87/74/62/180877462.db2.gz SWHAYLLTYQCEPK-QWWZWVQMSA-N 0 0 208.994 2.512 40 30 BFEBRN CC(=O)CSc1nc2ccccc2cc1C#N ZINC000001331080 188157354 /nfs/dbraw/zinc/15/73/54/188157354.db2.gz DKSJTZHTVDNHLK-UHFFFAOYSA-N 0 0 242.303 2.788 40 30 BFEBRN CC(C)=N/N=c1\sc2ccccc2n1C ZINC000005603524 188157527 /nfs/dbraw/zinc/15/75/27/188157527.db2.gz RPVXHIUJWZMKNB-QBFSEMIESA-N 0 0 219.313 2.536 40 30 BFEBRN C=CCc1cc(OC)cc(CC=C)c1O ZINC000000327564 188158375 /nfs/dbraw/zinc/15/83/75/188158375.db2.gz FLSIHRBYEUUNFL-UHFFFAOYSA-N 0 0 204.269 2.858 40 30 BFEBRN C=C(C)[C@H]1CC[C@@]2(C)CCC(=O)C[C@]2(O)C1 ZINC000004974874 188225376 /nfs/dbraw/zinc/22/53/76/188225376.db2.gz IPKALXMMEORCDC-FPMFFAJLSA-N 0 0 222.328 2.853 40 30 BFEBRN C=C(c1ccccc1)[C@H](C)C(=O)OCC ZINC000005830633 188225543 /nfs/dbraw/zinc/22/55/43/188225543.db2.gz XTHJALYHLDJHSB-NSHDSACASA-N 0 0 204.269 2.899 40 30 BFEBRN C=CCc1cc(C=O)cc(OCC)c1OCC#N ZINC000008253702 188519513 /nfs/dbraw/zinc/51/95/13/188519513.db2.gz WLORBWBPQPUTNX-UHFFFAOYSA-N 0 0 245.278 2.529 40 30 BFEBRN N#CCC(=O)c1ccccc1OCC(F)(F)F ZINC000169799856 181034855 /nfs/dbraw/zinc/03/48/55/181034855.db2.gz JOFAXUYAGWYSPK-UHFFFAOYSA-N 0 0 243.184 2.724 40 30 BFEBRN C=C(Br)COc1ccc(N)cc1 ZINC000038055867 188535482 /nfs/dbraw/zinc/53/54/82/188535482.db2.gz FYDPTAQXOZMNAN-UHFFFAOYSA-N 0 0 228.089 2.556 40 30 BFEBRN N#C[C@H](CO)Cc1ccc(Cl)c(Cl)c1 ZINC000063064109 181064010 /nfs/dbraw/zinc/06/40/10/181064010.db2.gz SOGAJWRMOSSKRZ-MRVPVSSYSA-N 0 0 230.094 2.668 40 30 BFEBRN N#C[C@H](C(=O)Nc1ccccc1)c1ccccc1 ZINC000002551292 181062393 /nfs/dbraw/zinc/06/23/93/181062393.db2.gz FGCWOPKPCQWFHJ-AWEZNQCLSA-N 0 0 236.274 2.932 40 30 BFEBRN N#C[C@@]12CCCC(=O)N1c1ccccc1S2 ZINC000001611457 181062419 /nfs/dbraw/zinc/06/24/19/181062419.db2.gz NJXIJTHQKPOMKI-LBPRGKRZSA-N 0 0 230.292 2.529 40 30 BFEBRN N#Cc1c(N)onc1-c1cccc2ccccc21 ZINC000107074703 181071673 /nfs/dbraw/zinc/07/16/73/181071673.db2.gz IJEINRRLWLLVDS-UHFFFAOYSA-N 0 0 235.246 2.949 40 30 BFEBRN N#Cc1c(N)c(Cl)ccc1Br ZINC000131854721 181072445 /nfs/dbraw/zinc/07/24/45/181072445.db2.gz MGXPVJZBCIRZDU-UHFFFAOYSA-N 0 0 231.480 2.556 40 30 BFEBRN N#Cc1c(N)ccc(Br)c1Cl ZINC000169797929 181077129 /nfs/dbraw/zinc/07/71/29/181077129.db2.gz VCQUJWHUIPJFDH-UHFFFAOYSA-N 0 0 231.480 2.556 40 30 BFEBRN N#Cc1cc(Cl)nc2ccc([N+](=O)[O-])cc12 ZINC000071383291 181086753 /nfs/dbraw/zinc/08/67/53/181086753.db2.gz OIMXXBDBGFUZEO-UHFFFAOYSA-N 0 0 233.614 2.668 40 30 BFEBRN N#Cc1cc2ncn(C3CCCC3)c2cc1C#N ZINC000015080726 181094064 /nfs/dbraw/zinc/09/40/64/181094064.db2.gz UBVMHKHAFSASLY-UHFFFAOYSA-N 0 0 236.278 2.895 40 30 BFEBRN N#Cc1cc(N)ccc1Nc1ccccc1 ZINC000020135074 181088943 /nfs/dbraw/zinc/08/89/43/181088943.db2.gz AZXKKPFBNAHZEU-UHFFFAOYSA-N 0 0 209.252 2.884 40 30 BFEBRN N#Cc1cccc(-c2cccc(CO)c2)c1 ZINC000001257425 181133800 /nfs/dbraw/zinc/13/38/00/181133800.db2.gz KYPDFKIOHIOWKJ-UHFFFAOYSA-N 0 0 209.248 2.718 40 30 BFEBRN N#Cc1cccn1-c1ccc(Cl)cc1[N+](=O)[O-] ZINC000160016599 181151160 /nfs/dbraw/zinc/15/11/60/181151160.db2.gz QVEISPXMHQQCPT-UHFFFAOYSA-N 0 0 247.641 2.911 40 30 BFEBRN N#Cc1cccn1-c1ccc([N+](=O)[O-])cc1Cl ZINC000160026352 181151401 /nfs/dbraw/zinc/15/14/01/181151401.db2.gz IADJFPBKIPUXJV-UHFFFAOYSA-N 0 0 247.641 2.911 40 30 BFEBRN N/C(=N/O)c1c(Cl)cc(Cl)cc1Cl ZINC000006452817 181180455 /nfs/dbraw/zinc/18/04/55/181180455.db2.gz VXZYJZYXJPMBMX-UHFFFAOYSA-N 0 0 239.489 2.741 40 30 BFEBRN N/N=C/C(=O)c1ccc(Oc2ccccc2)cc1 ZINC000016490838 181185716 /nfs/dbraw/zinc/18/57/16/181185716.db2.gz DOMBUCSALXNLCL-MHWRWJLKSA-N 0 0 240.262 2.606 40 30 BFEBRN C=CCC(CC=C)(C(N)=O)c1ccc(OC)cc1 ZINC000001697987 355910336 /nfs/dbraw/zinc/91/03/36/355910336.db2.gz KYFLHCWBEKQPOV-UHFFFAOYSA-N 0 0 245.322 2.571 40 30 BFEBRN N#Cc1ccc(Oc2ccncc2C#N)cc1 ZINC000399343118 356457515 /nfs/dbraw/zinc/45/75/15/356457515.db2.gz AGPFNMJFVIVMAG-UHFFFAOYSA-N 0 0 221.219 2.617 40 30 BFEBRN O=C1CCCC2=C1C=C1CCCC[C@H]1O2 ZINC000026897635 363548553 /nfs/dbraw/zinc/54/85/53/363548553.db2.gz TVBFEHXFAVPELO-GFCCVEGCSA-N 0 0 204.269 2.893 40 30 BFEBRN Cc1c(C)n2c(nc(N)c3ccccc32)c1C#N ZINC000001579441 356965975 /nfs/dbraw/zinc/96/59/75/356965975.db2.gz JJKCMUFGDWIFOU-UHFFFAOYSA-N 0 0 236.278 2.558 40 30 BFEBRN CC(=O)C(=C/C=C\c1ccccc1)C(C)=O ZINC000008659434 200725607 /nfs/dbraw/zinc/72/56/07/200725607.db2.gz MNVJZMVQXQFONB-TWGQIWQCSA-N 0 0 214.264 2.804 40 30 BFEBRN NC(=S)NN=C1CCCCCCCCC1 ZINC000005413433 181318565 /nfs/dbraw/zinc/31/85/65/181318565.db2.gz DRNLODMFWUMQSP-UHFFFAOYSA-N 0 0 227.377 2.700 40 30 BFEBRN C=CCN(CC=C)Cc1ccc(Cl)nc1 ZINC000069221161 368336120 /nfs/dbraw/zinc/33/61/20/368336120.db2.gz HXVJBMSZKDPATD-UHFFFAOYSA-N 0 0 222.719 2.909 40 30 BFEBRN CCOc1cccc(C#N)c1Br ZINC000225810272 259542023 /nfs/dbraw/zinc/54/20/23/259542023.db2.gz SKMFPFYZPNAFNE-UHFFFAOYSA-N 0 0 226.073 2.719 40 30 BFEBRN N#CC(F)(F)c1nc2cc(Cl)ccc2[nH]1 ZINC000252500915 370063715 /nfs/dbraw/zinc/06/37/15/370063715.db2.gz TZFMJHLPRSGTPO-UHFFFAOYSA-N 0 0 227.601 2.832 40 30 BFEBRN C#CC[C@](C)(O)c1cccc(Br)c1 ZINC000063076735 370128961 /nfs/dbraw/zinc/12/89/61/370128961.db2.gz CTSKPUMKMYFJKS-NSHDSACASA-N 0 0 239.112 2.680 40 30 BFEBRN CC(C)(C)c1ccc(C(=O)OC[C@@H]2CO2)cc1 ZINC000002516977 371567134 /nfs/dbraw/zinc/56/71/34/371567134.db2.gz NOWVDELPZQQGIG-LBPRGKRZSA-N 0 0 234.295 2.540 40 30 BFEBRN O=C(NO)c1cc(Cl)cc(Cl)c1Cl ZINC000226289827 182280876 /nfs/dbraw/zinc/28/08/76/182280876.db2.gz NMFRWOFEXSZWMK-UHFFFAOYSA-N 0 0 240.473 2.766 40 30 BFEBRN CCCCOc1c(N)cc(C#N)n1CCCC ZINC000225874126 168916007 /nfs/dbraw/zinc/91/60/07/168916007.db2.gz IVTOYVFHRDEVMG-UHFFFAOYSA-N 0 0 235.331 2.921 40 30 BFEBRN Oc1ccc2ccccc2c1/C=N\CCS ZINC000016952134 183285135 /nfs/dbraw/zinc/28/51/35/183285135.db2.gz QDJJVKUMVWKKAO-ZROIWOOFSA-N 0 0 231.320 2.894 40 30 BFEBRN CCC[C@@H](C)OS(=O)(=O)c1ccc(C)cc1 ZINC000001737692 169372484 /nfs/dbraw/zinc/37/24/84/169372484.db2.gz HQSHAZLGVDYADJ-LLVKDONJSA-N 0 0 242.340 2.889 40 30 BFEBRN N#Cc1ccc(/N=C/c2ccc(O)cc2O)cc1 ZINC000000288348 383849765 /nfs/dbraw/zinc/84/97/65/383849765.db2.gz GSHGDQMCDPPIOO-CXUHLZMHSA-N 0 0 238.246 2.720 40 30 BFEBRN C/C=C/c1cc2c(cc1CC#N)OCO2 ZINC000001711260 383928872 /nfs/dbraw/zinc/92/88/72/383928872.db2.gz MNHXCINCHGLVHR-NSCUHMNNSA-N 0 0 201.225 2.514 40 30 BFEBRN C=C(C)/C=C(\C)[C@@](C)(C#N)C(=O)OC(C)C ZINC000001716521 383928948 /nfs/dbraw/zinc/92/89/48/383928948.db2.gz YTWQJICNKCWVEC-SVTZGKHISA-N 0 0 221.300 2.990 40 30 BFEBRN COc1ccc([C@H](C#N)c2ccc(N)cc2)cc1 ZINC000001855763 383938974 /nfs/dbraw/zinc/93/89/74/383938974.db2.gz ZBOSPCBMOVMROW-OAHLLOKOSA-N 0 0 238.290 2.933 40 30 BFEBRN CC(C)(O)/C(=C\C(F)(F)F)SCCS ZINC000005259909 384109049 /nfs/dbraw/zinc/10/90/49/384109049.db2.gz AZLGHYJKWYWWTN-AATRIKPKSA-N 0 0 246.319 2.867 40 30 BFEBRN CC(C)(O)CCCC1=CCC[C@@H](C=O)C1 ZINC000005356097 384110972 /nfs/dbraw/zinc/11/09/72/384110972.db2.gz OLXLPKQCGWYRFQ-GFCCVEGCSA-N 0 0 210.317 2.853 40 30 BFEBRN CSC(=S)N/N=C(\C)CC(C)C ZINC000005715408 384128353 /nfs/dbraw/zinc/12/83/53/384128353.db2.gz RCJLEQDTBCNKBB-VQHVLOKHSA-N 0 0 204.364 2.646 40 30 BFEBRN CC(C)(C)OC(=O)N1CCCC[C@H]1[C@@]1(C)CO1 ZINC000042331929 384132905 /nfs/dbraw/zinc/13/29/05/384132905.db2.gz DZFWGPZAYORATG-GXFFZTMASA-N 0 0 241.331 2.565 40 30 BFEBRN CC(C)(C)OC(=O)N1CCCC[C@@H]1[C@]1(C)CO1 ZINC000042331935 384133142 /nfs/dbraw/zinc/13/31/42/384133142.db2.gz DZFWGPZAYORATG-MFKMUULPSA-N 0 0 241.331 2.565 40 30 BFEBRN CCC[C@H]1N=C(SC)N(C)C(C)=C1C(C)=O ZINC000408730803 384201434 /nfs/dbraw/zinc/20/14/34/384201434.db2.gz IRHLTVNKOVXJFI-SNVBAGLBSA-N 0 0 240.372 2.683 40 30 BFEBRN CCC[C@@H]1N=C(SC)N(C)C(C)=C1C(C)=O ZINC000408730799 384202716 /nfs/dbraw/zinc/20/27/16/384202716.db2.gz IRHLTVNKOVXJFI-JTQLQIEISA-N 0 0 240.372 2.683 40 30 BFEBRN C=CC[C@@H]1CC=C[C@H](CC=C)N1C(C)=O ZINC000000134066 384265392 /nfs/dbraw/zinc/26/53/92/384265392.db2.gz VGMRLIHUGUAMLX-QWHCGFSZSA-N 0 0 205.301 2.684 40 30 BFEBRN O=C1CCC(=O)C1=CCc1ccccc1 ZINC000100238468 384297413 /nfs/dbraw/zinc/29/74/13/384297413.db2.gz NBFHOZQKGPRYEC-VOTSOKGWSA-N 0 0 200.237 2.875 40 30 BFEBRN O=[N+]([O-])c1cccc(-c2ccc(/C=N\O)o2)c1 ZINC000100558854 384335068 /nfs/dbraw/zinc/33/50/68/384335068.db2.gz OQNFGUGJYRQEJL-GHXNOFRVSA-N 0 0 232.195 2.663 40 30 BFEBRN O=C1CCCC1=CNc1cccc([N+](=O)[O-])c1 ZINC000101603010 384449751 /nfs/dbraw/zinc/44/97/51/384449751.db2.gz LLDSIEQCWAZSRW-HJWRWDBZSA-N 0 0 232.239 2.644 40 30 BFEBRN O/N=C/c1c[nH]c2c1cccc2Br ZINC000083302129 384459998 /nfs/dbraw/zinc/45/99/98/384459998.db2.gz VFTWFJPBTZHHTB-LFYBBSHMSA-N 0 0 239.072 2.739 40 30 BFEBRN O/N=C1\CCCCCC[C@H]1n1ccnc1 ZINC000016546015 384460097 /nfs/dbraw/zinc/46/00/97/384460097.db2.gz UGVDLFWLDHTMRZ-BVRAVYJCSA-N 0 0 207.277 2.609 40 30 BFEBRN O/N=C/c1c[nH]c2cccc(Br)c12 ZINC000083302203 384460459 /nfs/dbraw/zinc/46/04/59/384460459.db2.gz HXIJOPPPNYMBIS-LFYBBSHMSA-N 0 0 239.072 2.739 40 30 BFEBRN Cc1cc(Br)cc(C(=O)CC#N)c1 ZINC000097447187 384522267 /nfs/dbraw/zinc/52/22/67/384522267.db2.gz IGUUQEUTDQVJGV-UHFFFAOYSA-N 0 0 238.084 2.854 40 30 BFEBRN CCCCCCCSCC(=O)OC ZINC000097972617 384581867 /nfs/dbraw/zinc/58/18/67/384581867.db2.gz HTPKHJAVGQDPEF-UHFFFAOYSA-N 0 0 204.335 2.863 40 30 BFEBRN O/N=C1\CCOc2c(Cl)ccc(Cl)c21 ZINC000073658715 384655683 /nfs/dbraw/zinc/65/56/83/384655683.db2.gz VOZIIEHDUSGPPW-KPKJPENVSA-N 0 0 232.066 2.954 40 30 BFEBRN O/N=C1/CCC[C@@H]1N1CCCc2ccccc21 ZINC000100986920 384661707 /nfs/dbraw/zinc/66/17/07/384661707.db2.gz WKHGUDQTJHQWHU-UZFBZYOGSA-N 0 0 230.311 2.822 40 30 BFEBRN C#CCOc1ccc(C(C)(C)C)cc1C=O ZINC000225275875 384829089 /nfs/dbraw/zinc/82/90/89/384829089.db2.gz IRIBKLBTLWMTQO-UHFFFAOYSA-N 0 0 216.280 2.809 40 30 BFEBRN COC(=O)/C=C(C)\C(C)=N/c1ccccc1 ZINC000104131877 384802331 /nfs/dbraw/zinc/80/23/31/384802331.db2.gz TVNHBYXCEJTLBT-WEJYHURQSA-N 0 0 217.268 2.898 40 30 BFEBRN N#Cc1cnn(C[C@H]2C[C@@H]2c2ccccc2)c1 ZINC000095093964 384908121 /nfs/dbraw/zinc/90/81/21/384908121.db2.gz BVSIYCHIUJLXPR-ZIAGYGMSSA-N 0 0 223.279 2.558 40 30 BFEBRN O=C(/C=C\c1ccco1)c1ccc(O)cc1 ZINC000012410363 384933717 /nfs/dbraw/zinc/93/37/17/384933717.db2.gz UROHUHJEHDQADU-FPLPWBNLSA-N 0 0 214.220 2.881 40 30 BFEBRN FC1C(F)(F)C(F)(F)C(F)(F)C1(F)F ZINC000059442216 385048963 /nfs/dbraw/zinc/04/89/63/385048963.db2.gz SOJZMJXWEOBDIC-UHFFFAOYSA-N 0 0 232.045 2.879 40 30 BFEBRN C=CCn1c(C(=O)OCC)cc2oc(C)cc21 ZINC000001337879 385062362 /nfs/dbraw/zinc/06/23/62/385062362.db2.gz QCBZLPLKZUAUTD-UHFFFAOYSA-N 0 0 233.267 2.905 40 30 BFEBRN CC(=CN=NC(=N)c1ccccc1)CCl ZINC000005183656 385192182 /nfs/dbraw/zinc/19/21/82/385192182.db2.gz DOQMSOOXPLZCSO-AITIXOJYSA-N 0 0 221.691 2.520 40 30 BFEBRN Cc1nc(Cl)c(Br)cc1C#N ZINC000095097588 385436042 /nfs/dbraw/zinc/43/60/42/385436042.db2.gz SVKPAYRIFZJKLX-UHFFFAOYSA-N 0 0 231.480 2.678 40 30 BFEBRN Cn1cccc1/C=N/c1ccc(F)cc1 ZINC000409087165 385474503 /nfs/dbraw/zinc/47/45/03/385474503.db2.gz GPYOCGLZSCJLRE-NTEUORMPSA-N 0 0 202.232 2.915 40 30 BFEBRN O=C1CCCC1=CNc1ccc(F)cc1 ZINC000409176313 385500553 /nfs/dbraw/zinc/50/05/53/385500553.db2.gz KEEZCVNYFGUITJ-HJWRWDBZSA-N 0 0 205.232 2.875 40 30 BFEBRN O=C(C=CNCc1ccc(F)cc1)c1ccco1 ZINC000409181907 385503943 /nfs/dbraw/zinc/50/39/43/385503943.db2.gz GQMUFDJGKFYTJM-BQYQJAHWSA-N 0 0 245.253 2.905 40 30 BFEBRN COc1c(Cl)cc(/C=N/O)cc1Cl ZINC000253578596 385683810 /nfs/dbraw/zinc/68/38/10/385683810.db2.gz YNPYHGQQPWZXBE-NYYWCZLTSA-N 0 0 220.055 2.810 40 30 BFEBRN COc1ccccc1/C=N/c1c(C)n[nH]c1C ZINC000059415846 386479826 /nfs/dbraw/zinc/47/98/26/386479826.db2.gz WVAYCUXQBXLIJI-RIYZIHGNSA-N 0 0 229.283 2.786 40 30 BFEBRN C#CCOc1ccc(Cl)c2cccnc12 ZINC000004129572 386694823 /nfs/dbraw/zinc/69/48/23/386694823.db2.gz VBHMADSDIWMIGK-UHFFFAOYSA-N 0 0 217.655 2.900 40 30 BFEBRN C=C(C)C1(O)[C@@H]2CC[C@H]1c1ccccc12 ZINC000045028055 386741591 /nfs/dbraw/zinc/74/15/91/386741591.db2.gz LXEQMQYXEKHOJG-PBWFPOADSA-N 0 0 200.281 2.968 40 30 BFEBRN C=C(C)CNC(=O)[C@H]1CC(C)=C[C@@H](C)[C@H]1C ZINC000004794966 386783468 /nfs/dbraw/zinc/78/34/68/386783468.db2.gz PJHLTAMDZJWCNG-UPJWGTAASA-N 0 0 221.344 2.917 40 30 BFEBRN Cc1ccc([N+](=O)[O-])cc1-c1ccc(/C=N/O)o1 ZINC000057351215 387131473 /nfs/dbraw/zinc/13/14/73/387131473.db2.gz ZWWDZEPSTYTZHA-NTUHNPAUSA-N 0 0 246.222 2.971 40 30 BFEBRN Cc1c([N+](=O)[O-])cccc1-n1cccc1C#N ZINC000223738799 387180563 /nfs/dbraw/zinc/18/05/63/387180563.db2.gz BMNRGDREMWKLTH-UHFFFAOYSA-N 0 0 227.223 2.566 40 30 BFEBRN CC(=O)/C=C/[C@@H]1CCCN1C(=O)OC(C)(C)C ZINC000238036230 387591315 /nfs/dbraw/zinc/59/13/15/387591315.db2.gz PXEJJFUXXGPMCU-AEZGRPFRSA-N 0 0 239.315 2.531 40 30 BFEBRN CC(C)(C)C(=O)C=CNc1ccc(O)cc1 ZINC000199434117 388108483 /nfs/dbraw/zinc/10/84/83/388108483.db2.gz SHOVQDQOUUWUJO-CMDGGOBGSA-N 0 0 219.284 2.933 40 30 BFEBRN CC[C@@H](C)n1c(Br)c(N)cc1C#N ZINC000225889319 388344751 /nfs/dbraw/zinc/34/47/51/388344751.db2.gz CVLCLWJPLAKDEL-ZCFIWIBFSA-N 0 0 242.120 2.675 40 30 BFEBRN C=CCC1=C(C)[C@@]2(OC1)c1ccccc1NC2=O ZINC000026897605 388449294 /nfs/dbraw/zinc/44/92/94/388449294.db2.gz TURWWHYDLHIZPC-OAHLLOKOSA-N 0 0 241.290 2.757 40 30 BFEBRN CN(Cc1ccccc1)c1ccc(N)cc1C#N ZINC000041020201 388430718 /nfs/dbraw/zinc/43/07/18/388430718.db2.gz IXHVYLRUULYUQJ-UHFFFAOYSA-N 0 0 237.306 2.777 40 30 BFEBRN CC1(C)OC(=O)[C@@H](C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000001703229 388587016 /nfs/dbraw/zinc/58/70/16/388587016.db2.gz LZFLUYJCMQZCNZ-QWRGUYRKSA-N 0 0 249.697 2.899 40 30 BFEBRN CCOc1c(C#N)cc(Cl)cc1[N+](=O)[O-] ZINC000057332064 388620107 /nfs/dbraw/zinc/62/01/07/388620107.db2.gz UAOIDDLQDLABNX-UHFFFAOYSA-N 0 0 226.619 2.519 40 30 BFEBRN CCc1c(Br)cc(C#N)n1CC ZINC000225305567 388657623 /nfs/dbraw/zinc/65/76/23/388657623.db2.gz GAUFWETZNVFCFP-UHFFFAOYSA-N 0 0 227.105 2.705 40 30 BFEBRN Cc1cc(C#N)c(C)n1CC(F)(F)F ZINC000078405606 177724732 /nfs/dbraw/zinc/72/47/32/177724732.db2.gz LHABYMDAPCNSPJ-UHFFFAOYSA-N 0 0 202.179 2.539 40 30 BFEBRN Cc1c(N)cc(C#N)n1Cc1ccccc1Cl ZINC000225854030 388847313 /nfs/dbraw/zinc/84/73/13/388847313.db2.gz MWLDURGGWGMRNG-UHFFFAOYSA-N 0 0 245.713 2.952 40 30 BFEBRN CCCc1c(N)cc(C#N)n1CC(C)C ZINC000225852148 388848495 /nfs/dbraw/zinc/84/84/95/388848495.db2.gz PXMBEZVQRXPQIX-UHFFFAOYSA-N 0 0 205.305 2.550 40 30 BFEBRN CC[C@H](CO)/N=C/c1ccc(Cl)cc1 ZINC000000431419 397914706 /nfs/dbraw/zinc/91/47/06/397914706.db2.gz VDQBJXFTXLPDIX-ZTFCMROMSA-N 0 0 211.692 2.530 40 30 BFEBRN C#CCOC(=O)N=c1[nH]c2ccc(C)cc2s1 ZINC000001573766 166195172 /nfs/dbraw/zinc/19/51/72/166195172.db2.gz FIBJQTQXLROTJY-UHFFFAOYSA-N 0 0 246.291 2.786 40 30 BFEBRN C#CCOc1cc(Cl)c(C#N)cc1OCC ZINC000225293850 166197794 /nfs/dbraw/zinc/19/77/94/166197794.db2.gz GJOGYNBPHUDQCB-UHFFFAOYSA-N 0 0 235.670 2.622 40 30 BFEBRN C#C[C@@]1(O)CC[C@H](c2ccccc2)CC1 ZINC000100716499 166213690 /nfs/dbraw/zinc/21/36/90/166213690.db2.gz FUFMQDPEADAKMD-HDJSIYSDSA-N 0 0 200.281 2.709 40 30 BFEBRN C=CCN(C(=O)OCC)c1ccccc1 ZINC000001690305 166310358 /nfs/dbraw/zinc/31/03/58/166310358.db2.gz IISQJHJPPWOHAP-UHFFFAOYSA-N 0 0 205.257 2.836 40 30 BFEBRN C=CCNC(=O)CCCOc1cccc(C)c1C ZINC000001786369 166363754 /nfs/dbraw/zinc/36/37/54/166363754.db2.gz OXKRAJWFZABSCG-UHFFFAOYSA-N 0 0 247.338 2.765 40 30 BFEBRN C=CCNC(=S)Nc1ccc(CC)cc1 ZINC000006870987 166397050 /nfs/dbraw/zinc/39/70/50/166397050.db2.gz BIMIIYCIMBHCGX-UHFFFAOYSA-N 0 0 220.341 2.721 40 30 BFEBRN C=CCNC(=S)Nc1cccc(OCC=C)c1 ZINC000014569213 166397310 /nfs/dbraw/zinc/39/73/10/166397310.db2.gz NANOEVUSLRUUKI-UHFFFAOYSA-N 0 0 248.351 2.724 40 30 BFEBRN CC(C)(C)OC(=O)N[C@H](C#N)c1cccs1 ZINC000012357262 166667699 /nfs/dbraw/zinc/66/76/99/166667699.db2.gz OUQMWXLGXNRQPW-MRVPVSSYSA-N 0 0 238.312 2.837 40 30 BFEBRN CC1=CC(=O)C=C/C1=N/c1ccc(N(C)C)cc1 ZINC000100487201 168090759 /nfs/dbraw/zinc/09/07/59/168090759.db2.gz IUCMTDKRLIEOCH-NXVVXOECSA-N 0 0 240.306 2.910 40 30 BFEBRN CCNc1sc2c(c1C#N)CCCC2 ZINC000059224458 170179036 /nfs/dbraw/zinc/17/90/36/170179036.db2.gz LETQNPVBDXFAIJ-UHFFFAOYSA-N 0 0 206.314 2.930 40 30 BFEBRN CCOC(=O)C(C#N)=NNc1cc(C)ccc1C ZINC000103550023 170244754 /nfs/dbraw/zinc/24/47/54/170244754.db2.gz QKDZXZWNIXRSJD-IUDBQGPFSA-N 0 0 245.282 2.842 40 30 BFEBRN CCOC(=O)[C@H](C#N)c1cccc(Cl)c1 ZINC000034226923 170264105 /nfs/dbraw/zinc/26/41/05/170264105.db2.gz YRJLGZCWCQCFIC-SNVBAGLBSA-N 0 0 223.659 2.510 40 30 BFEBRN CCOC(C)(OCC)O/N=C/c1ccccc1 ZINC000001711844 170314388 /nfs/dbraw/zinc/31/43/88/170314388.db2.gz MPTLJRLFGWXKEF-SDNWHVSQSA-N 0 0 237.299 2.784 40 30 BFEBRN CCOC(C)(OCC)O/N=C\c1ccccc1 ZINC000016923511 170314395 /nfs/dbraw/zinc/31/43/95/170314395.db2.gz MPTLJRLFGWXKEF-KAMYIIQDSA-N 0 0 237.299 2.784 40 30 BFEBRN CC[C@@H](C)n1nc(CC(C)C)c(C#N)c1N ZINC000225832644 170809737 /nfs/dbraw/zinc/80/97/37/170809737.db2.gz OHHITDKTFSIBLZ-SECBINFHSA-N 0 0 220.320 2.506 40 30 BFEBRN CC[C@@H](C)n1nc(C2CCCC2)c(C#N)c1N ZINC000225832764 170810134 /nfs/dbraw/zinc/81/01/34/170810134.db2.gz VKTTYKFKZKRQKH-SECBINFHSA-N 0 0 232.331 2.966 40 30 BFEBRN CC[C@@H]1S/C(=N/c2ccc(C)cc2)NC1=O ZINC000011638030 171152540 /nfs/dbraw/zinc/15/25/40/171152540.db2.gz OAVAUMAALPKSMR-JTQLQIEISA-N 0 0 234.324 2.624 40 30 BFEBRN COC(=O)/C=C(C)\C(C)=N\c1ccccc1 ZINC000016955236 173495510 /nfs/dbraw/zinc/49/55/10/173495510.db2.gz TVNHBYXCEJTLBT-TVFNDYRWSA-N 0 0 217.268 2.898 40 30 BFEBRN COc1cc([C@H](C#N)c2ccccc2)ccc1N ZINC000005853522 175015181 /nfs/dbraw/zinc/01/51/81/175015181.db2.gz ZTSPBYDIKUOLPX-CYBMUJFWSA-N 0 0 238.290 2.933 40 30 BFEBRN COc1ccc(/N=C(\C)CC(C)=O)cc1 ZINC000100390210 175049678 /nfs/dbraw/zinc/04/96/78/175049678.db2.gz KVXBWNALARBTOX-UKTHLTGXSA-N 0 0 205.257 2.767 40 30 BFEBRN COc1cccc(C=NNc2ccccc2)c1O ZINC000016228139 175240712 /nfs/dbraw/zinc/24/07/12/175240712.db2.gz NZAUBPGRPQOCFJ-XNTDXEJSSA-N 0 0 242.278 2.847 40 30 BFEBRN COc1cccc(/C=C/C(=O)c2ccc[nH]2)c1 ZINC000005603597 175240826 /nfs/dbraw/zinc/24/08/26/175240826.db2.gz AFIWQAOOUPKHRP-BQYQJAHWSA-N 0 0 227.263 2.919 40 30 BFEBRN COc1ccccc1/C=N/c1c(C)nn(C)c1C ZINC000002740524 175315853 /nfs/dbraw/zinc/31/58/53/175315853.db2.gz NKUNVTGVFOKACA-OQLLNIDSSA-N 0 0 243.310 2.796 40 30 BFEBRN COc1ccccc1CN/N=C/c1ccccc1 ZINC000020761888 175326591 /nfs/dbraw/zinc/32/65/91/175326591.db2.gz QBIFUSNQJGTBRX-LFIBNONCSA-N 0 0 240.306 2.819 40 30 BFEBRN CCCCOC(=O)[C@@H]1O[C@@]1(C)c1ccc(C)cc1 ZINC000001733582 517562958 /nfs/dbraw/zinc/56/29/58/517562958.db2.gz NCXFPBKPSJBSBJ-ZFWWWQNUSA-N 0 0 248.322 2.952 40 30 BFEBRN C=C(C)CNC(=S)NCCCc1ccccc1 ZINC000006262212 518608977 /nfs/dbraw/zinc/60/89/77/518608977.db2.gz CJXJMWAATNPOAX-UHFFFAOYSA-N 0 0 248.395 2.659 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CCC=C(C)CC[C@H]12 ZINC000253986902 518659563 /nfs/dbraw/zinc/65/95/63/518659563.db2.gz KTEXNACQROZXEV-CXTNEJHOSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN COc1cccc2c(/C(Cl)=N/O)c[nH]c21 ZINC000228913956 524198695 /nfs/dbraw/zinc/19/86/95/524198695.db2.gz KKQJYFAKTPTQNN-RAXLEYEMSA-N 0 0 224.647 2.551 40 30 BFEBRN N#Cc1c(Cl)ncnc1Nc1ccccc1 ZINC000225740309 526520200 /nfs/dbraw/zinc/52/02/00/526520200.db2.gz HKCAWDMSBSONPI-UHFFFAOYSA-N 0 0 230.658 2.745 40 30 BFEBRN O=C1c2ccccc2/C(=N\O)[C@@H]1c1ccccc1 ZINC000098174786 527127640 /nfs/dbraw/zinc/12/76/40/527127640.db2.gz FZRRFJVANVZWRS-YZGLPLCXSA-N 0 0 237.258 2.845 40 30 BFEBRN CCC(=O)N1c2ccccc2[C@H](C=O)C[C@H]1C ZINC000217549977 535318648 /nfs/dbraw/zinc/31/86/48/535318648.db2.gz ZZGHAKREAKNEIN-MNOVXSKESA-N 0 0 231.295 2.504 40 30 BFEBRN Cc1cc(CC#N)nc2ccc(F)cc12 ZINC000095096696 177953466 /nfs/dbraw/zinc/95/34/66/177953466.db2.gz DCNPALLYMJTDDC-UHFFFAOYSA-N 0 0 200.216 2.748 40 30 BFEBRN Cc1cc(OCC#N)ccc1Br ZINC000011834456 178208440 /nfs/dbraw/zinc/20/84/40/178208440.db2.gz HBUCZKRCVGVIHA-UHFFFAOYSA-N 0 0 226.073 2.660 40 30 BFEBRN Cc1ccc(/N=C2/NC(=O)[C@@H](C)S2)c(C)c1 ZINC000008410621 178360389 /nfs/dbraw/zinc/36/03/89/178360389.db2.gz FAIWJUQEJROGMG-SECBINFHSA-N 0 0 234.324 2.542 40 30 BFEBRN C=CC[C@@]12CCC(=O)C=C1CCC1(C2)OCCO1 ZINC000001614473 342706027 /nfs/dbraw/zinc/70/60/27/342706027.db2.gz IEGFKZPXGZISTN-AWEZNQCLSA-N 0 0 248.322 2.765 40 30 BFEBRN O=[N+]([O-])c1ccc(/C=N/N2CCCCCC2)cc1 ZINC000001627396 342706321 /nfs/dbraw/zinc/70/63/21/342706321.db2.gz YEFOWGFKCOZUDR-SDNWHVSQSA-N 0 0 247.298 2.805 40 30 BFEBRN CN(C)N=C1c2ccccc2-c2ccccc21 ZINC000001761484 342712251 /nfs/dbraw/zinc/71/22/51/342712251.db2.gz GBPYYKNMFRFNLA-UHFFFAOYSA-N 0 0 222.291 2.981 40 30 BFEBRN ClC(Cl)(Cl)/C=N/c1ncccn1 ZINC000004529934 342748898 /nfs/dbraw/zinc/74/88/98/342748898.db2.gz AWDYVYGWIXPIDG-UUILKARUSA-N 0 0 224.478 2.549 40 30 BFEBRN Nc1ccccc1C(=O)/C=C/c1ccccc1O ZINC000005581553 342766248 /nfs/dbraw/zinc/76/62/48/342766248.db2.gz IUQMJWRUXHOYJG-MDZDMXLPSA-N 0 0 239.274 2.871 40 30 BFEBRN C#CCO/N=C(\C)c1ccc(Cl)cc1 ZINC000005638766 342767547 /nfs/dbraw/zinc/76/75/47/342767547.db2.gz VKGGJHGEKYRBQF-UKTHLTGXSA-N 0 0 207.660 2.714 40 30 BFEBRN O=C(N=C(Cl)Cl)C(Cl)(Cl)Cl ZINC000006854818 342784959 /nfs/dbraw/zinc/78/49/59/342784959.db2.gz KWPKURQVNTVXOM-UHFFFAOYSA-N 0 0 243.304 2.717 40 30 BFEBRN CC[C@H]1S/C(=N\c2ccc(C)c(C)c2)NC1=O ZINC000006870745 342785445 /nfs/dbraw/zinc/78/54/45/342785445.db2.gz QOAWFXHUXAWIKK-LLVKDONJSA-N 0 0 248.351 2.933 40 30 BFEBRN Cc1cccc(/N=C2/NC(=O)[C@@H](C)S2)c1C ZINC000008415221 342799043 /nfs/dbraw/zinc/79/90/43/342799043.db2.gz VVJOJUJPISNKSR-SECBINFHSA-N 0 0 234.324 2.542 40 30 BFEBRN CCC(=O)N1c2ccccc2[C@H](C=O)C[C@@H]1C ZINC000217549888 398321702 /nfs/dbraw/zinc/32/17/02/398321702.db2.gz ZZGHAKREAKNEIN-QWRGUYRKSA-N 0 0 231.295 2.504 40 30 BFEBRN O=c1[nH]c2ccc(/N=C\c3cccs3)cc2[nH]1 ZINC000016430461 342910742 /nfs/dbraw/zinc/91/07/42/342910742.db2.gz LORKMMTUWXKRME-QPEQYQDCSA-N 0 0 243.291 2.668 40 30 BFEBRN O=C1CCCC2=C1[C@@H](c1ccccc1)/C(=N\O)O2 ZINC000017104711 342920611 /nfs/dbraw/zinc/92/06/11/342920611.db2.gz VHQDEJKTZUTIGP-XROPSADXSA-N 0 0 243.262 2.595 40 30 BFEBRN Cl/N=C1\C=C/C(=N/Cl)C=C1Cl ZINC000017130257 342921057 /nfs/dbraw/zinc/92/10/57/342921057.db2.gz IIGYYCVYWIGCPW-FZPAMEBWSA-N 0 0 209.463 2.869 40 30 BFEBRN C=CCn1cc(C(=O)CC#N)c2ccccc21 ZINC000084859266 398329213 /nfs/dbraw/zinc/32/92/13/398329213.db2.gz FJOXACQHBIAJAN-UHFFFAOYSA-N 0 0 224.263 2.924 40 30 BFEBRN Clc1ccc(CN/N=C/c2ccc[nH]2)cc1 ZINC000010118856 346900590 /nfs/dbraw/zinc/90/05/90/346900590.db2.gz PWGLVQWNLZRXSC-CXUHLZMHSA-N 0 0 233.702 2.792 40 30 BFEBRN O=[N+]([O-])c1ccc(N=NC2C[C@H]3C=CC[C@H]23)cc1 ZINC000020823176 342995173 /nfs/dbraw/zinc/99/51/73/342995173.db2.gz DWBVNUYMYUVDPD-MCMKARFMSA-N 0 0 243.266 2.959 40 30 BFEBRN O=[N+]([O-])c1cccc(/C=N\N2CCCCCC2)c1 ZINC000031659107 343222324 /nfs/dbraw/zinc/22/23/24/343222324.db2.gz ZFNRWEDVQYPVDY-KAMYIIQDSA-N 0 0 247.298 2.805 40 30 BFEBRN C/C=C\C=N\N(C)C(=N)c1ccccc1 ZINC000033768361 343261239 /nfs/dbraw/zinc/26/12/39/343261239.db2.gz VRLMXMWOCCSAIT-ZGFYXWPUSA-N 0 0 201.273 2.506 40 30 BFEBRN N#CCCCCOc1ccc(C=O)cc1 ZINC000042214048 343320964 /nfs/dbraw/zinc/32/09/64/343320964.db2.gz VNJGSQUTLAYLDY-UHFFFAOYSA-N 0 0 203.241 2.572 40 30 BFEBRN O=S(=O)(OCc1ccccc1)c1ccccc1 ZINC000039207310 343387419 /nfs/dbraw/zinc/38/74/19/343387419.db2.gz JOKYYJPVAFRMIT-UHFFFAOYSA-N 0 0 248.303 2.592 40 30 in-vitro BFEBRN CC(C)(C)OC(=O)N[C@H](C#N)C1CCCC1 ZINC000044137774 343493173 /nfs/dbraw/zinc/49/31/73/343493173.db2.gz OQTNMAOGVPWMIA-SNVBAGLBSA-N 0 0 224.304 2.593 40 30 BFEBRN N#Cc1cc([N+](=O)[O-])ccc1Nc1cccnc1 ZINC000008702991 343542967 /nfs/dbraw/zinc/54/29/67/343542967.db2.gz VJRKGTSQTQDPQA-UHFFFAOYSA-N 0 0 240.222 2.605 40 30 BFEBRN Fc1ccc(NN=Cc2ccccn2)cc1 ZINC000006283671 344400837 /nfs/dbraw/zinc/40/08/37/344400837.db2.gz IGFLLWCOYNIUPR-OQLLNIDSSA-N 0 0 215.231 2.667 40 30 BFEBRN Cc1ccc(-c2cc(CC#N)[nH]n2)cc1C ZINC000072220377 344514879 /nfs/dbraw/zinc/51/48/79/344514879.db2.gz LBAKQKLVLMSFED-UHFFFAOYSA-N 0 0 211.268 2.760 40 30 BFEBRN Cc1nc(NCc2ccccc2)ccc1C#N ZINC000072224404 344516096 /nfs/dbraw/zinc/51/60/96/344516096.db2.gz AWSRGOPGYWLBQS-UHFFFAOYSA-N 0 0 223.279 2.874 40 30 BFEBRN N#Cc1ccc(F)c(OC(F)(F)F)c1F ZINC000396083366 344597603 /nfs/dbraw/zinc/59/76/03/344597603.db2.gz HJESAQICKUPRBX-UHFFFAOYSA-N 0 0 223.100 2.735 40 30 BFEBRN C=CCOC(=O)[C@@H]1[C@H](C=C(C)C)C1(C)C ZINC000001608552 346459984 /nfs/dbraw/zinc/45/99/84/346459984.db2.gz HWLGQBWMTVDBMJ-QWRGUYRKSA-N 0 0 208.301 2.954 40 30 BFEBRN N#Cc1cccc(NC2=CC(=O)CCC2)c1 ZINC000004235209 346596551 /nfs/dbraw/zinc/59/65/51/346596551.db2.gz CIVRRSWBJMCMGV-UHFFFAOYSA-N 0 0 212.252 2.607 40 30 BFEBRN CCCOc1ccc(/C=C2/C(=O)ON=C2C)cc1 ZINC000408939280 136731209 /nfs/dbraw/zinc/73/12/09/136731209.db2.gz MEBPXBVNDRUEAS-UKTHLTGXSA-N 0 0 245.278 2.792 40 30 BFEBRN Cc1nc(SCC(C)C)c(C#N)c(C)c1N ZINC000223701345 180031880 /nfs/dbraw/zinc/03/18/80/180031880.db2.gz SWYGLTXNPYNQTG-UHFFFAOYSA-N 0 0 235.356 2.900 40 30 BFEBRN CCCCCCCSCCOCCO ZINC000100075786 168656794 /nfs/dbraw/zinc/65/67/94/168656794.db2.gz JXNBRFNPLJDFCV-UHFFFAOYSA-N 0 0 220.378 2.699 40 30 BFEBRN CCOc1cccc(C#N)c1OC(C)C ZINC000225289570 187493980 /nfs/dbraw/zinc/49/39/80/187493980.db2.gz XFXUOQPNCADLEJ-UHFFFAOYSA-N 0 0 205.257 2.744 40 30 BFEBRN C#CCOc1ccc(C(F)(F)F)cc1 ZINC000001869847 187537861 /nfs/dbraw/zinc/53/78/61/187537861.db2.gz BRORDTRRXFYCDZ-UHFFFAOYSA-N 0 0 200.159 2.717 40 30 BFEBRN COc1ccc(Cl)c(CCC=O)c1F ZINC000199765541 363186547 /nfs/dbraw/zinc/18/65/47/363186547.db2.gz DHSCEFRLFMDXSS-UHFFFAOYSA-N 0 0 216.639 2.619 40 30 BFEBRN C#Cc1cccc(OCC(=O)C(C)(C)C)c1 ZINC000199731608 363186324 /nfs/dbraw/zinc/18/63/24/363186324.db2.gz LTLPGSFUORVWRQ-UHFFFAOYSA-N 0 0 216.280 2.662 40 30 BFEBRN CC(C)(C)c1ccc(C(=O)OC[C@H]2CO2)cc1 ZINC000032252957 187765489 /nfs/dbraw/zinc/76/54/89/187765489.db2.gz NOWVDELPZQQGIG-GFCCVEGCSA-N 0 0 234.295 2.540 40 30 BFEBRN C=C(C)C1=C[C@@]2(C)C(=CC1=O)CC[C@@H](O)[C@@H]2C ZINC000033817464 187832882 /nfs/dbraw/zinc/83/28/82/187832882.db2.gz MMDLQPKGJNEWIM-PSOPSSQASA-N 0 0 232.323 2.795 40 30 biogenic,in-vitro BFEBRN C#Cc1ccccc1OCC(F)(F)F ZINC000169797003 188078705 /nfs/dbraw/zinc/07/87/05/188078705.db2.gz BQFAKTOPDRVPHF-UHFFFAOYSA-N 0 0 200.159 2.609 40 30 BFEBRN C=CC[C@@](C#N)(C(=O)OCC)/C(C)=C/C ZINC000001717290 188100289 /nfs/dbraw/zinc/10/02/89/188100289.db2.gz GDDASZVCTRBTHO-JXPAYYINSA-N 0 0 207.273 2.602 40 30 BFEBRN CC/C=C(/CCC)[C@](C)(C#N)C(=O)OC ZINC000001716500 188100364 /nfs/dbraw/zinc/10/03/64/188100364.db2.gz MLISISAHOURVHQ-UMAGTOLTSA-N 0 0 209.289 2.826 40 30 BFEBRN COc1ccc(O)c(C=NNc2ccccc2)c1 ZINC000017024145 188106689 /nfs/dbraw/zinc/10/66/89/188106689.db2.gz YMPXJVNODYUEOL-GDNBJRDFSA-N 0 0 242.278 2.847 40 30 BFEBRN CC(C)C1=CC(=NO)C=C(C(C)C)C1=O ZINC000104105463 188150869 /nfs/dbraw/zinc/15/08/69/188150869.db2.gz RSSFZUBNUPMEGI-UHFFFAOYSA-N 0 0 207.273 2.564 40 30 BFEBRN C=CCn1c(C#N)cc(N)c1Cc1ccccc1 ZINC000225853416 188154739 /nfs/dbraw/zinc/15/47/39/188154739.db2.gz DRELNNZKDQUNPK-UHFFFAOYSA-N 0 0 237.306 2.719 40 30 BFEBRN C=CCn1c(C#N)cc(N)c1N1CCCCCC1 ZINC000225872504 188154801 /nfs/dbraw/zinc/15/48/01/188154801.db2.gz INIXKOBWSQUTRP-UHFFFAOYSA-N 0 0 244.342 2.508 40 30 BFEBRN C[C@@H]1CC[C@@H]1COc1ccc(C#N)cc1 ZINC000096526453 188147843 /nfs/dbraw/zinc/14/78/43/188147843.db2.gz JSQIEDNLUQCLIA-ZYHUDNBSSA-N 0 0 201.269 2.983 40 30 BFEBRN CC(C)=N/N=c1\scc(C)n1Cc1ccco1 ZINC000004924950 188515498 /nfs/dbraw/zinc/51/54/98/188515498.db2.gz CDAGAIMVHSAVDV-OWBHPGMISA-N 0 0 249.339 2.796 40 30 BFEBRN N#CNC1=N[C@H](c2ccccc2)c2ccccc2N1 ZINC000005589864 181026285 /nfs/dbraw/zinc/02/62/85/181026285.db2.gz QCGSIHMVYVMLCK-CQSZACIVSA-N 0 0 248.289 2.628 40 30 BFEBRN N#CC(F)(F)C(F)(F)C(F)(F)C(F)F ZINC000002570237 181028006 /nfs/dbraw/zinc/02/80/06/181028006.db2.gz RLAXGPNFIAFXPB-UHFFFAOYSA-N 0 0 227.054 2.681 40 30 BFEBRN N#CC1(COc2ccccc2F)CCC1 ZINC000085390357 181029727 /nfs/dbraw/zinc/02/97/27/181029727.db2.gz IPLLCEBIMUBXRZ-UHFFFAOYSA-N 0 0 205.232 2.898 40 30 BFEBRN N#CC1=NN[C@H](c2ccc(Cl)cc2)S1 ZINC000005570106 181032910 /nfs/dbraw/zinc/03/29/10/181032910.db2.gz IRKLXDHDYXUQSP-VIFPVBQESA-N 0 0 223.688 2.512 40 30 BFEBRN N#CCc1cc(Br)cc2ncoc21 ZINC000089263571 181046801 /nfs/dbraw/zinc/04/68/01/181046801.db2.gz LHUIXMZKJCDPAA-UHFFFAOYSA-N 0 0 237.056 2.656 40 30 BFEBRN CC(C)Cc1c(N)cc(C#N)n1CC(C)C ZINC000225852128 188538437 /nfs/dbraw/zinc/53/84/37/188538437.db2.gz OCGWUDNVUGWMOX-UHFFFAOYSA-N 0 0 219.332 2.796 40 30 BFEBRN N#C[C@@H](C(=O)Nc1ccccc1)c1ccccc1 ZINC000001717521 181054221 /nfs/dbraw/zinc/05/42/21/181054221.db2.gz FGCWOPKPCQWFHJ-CQSZACIVSA-N 0 0 236.274 2.932 40 30 BFEBRN N#C[C@H](c1c[nH]c2ccccc21)N1CCCC1 ZINC000019795658 181066524 /nfs/dbraw/zinc/06/65/24/181066524.db2.gz YKSGJXAQYQUFJD-CQSZACIVSA-N 0 0 225.295 2.828 40 30 BFEBRN N#C[C@H]1C[C@@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@H]21 ZINC000004705769 181070960 /nfs/dbraw/zinc/07/09/60/181070960.db2.gz YUFTVWIQXATJBM-NBUWXKEQSA-N 0 0 238.294 2.791 40 30 BFEBRN N#C[C@H]1OC1(c1ccccc1)c1ccccc1 ZINC000004280458 181070980 /nfs/dbraw/zinc/07/09/80/181070980.db2.gz OCTGGDPNHOTSIG-CQSZACIVSA-N 0 0 221.259 2.853 40 30 BFEBRN N#Cc1c(Cl)nccc1-c1ccco1 ZINC000049812994 181072422 /nfs/dbraw/zinc/07/24/22/181072422.db2.gz DZBBEERZMMHQBM-UHFFFAOYSA-N 0 0 204.616 2.867 40 30 BFEBRN N#Cc1c2c(c(C3CC3)nc1Cl)CCC2 ZINC000096509708 181073840 /nfs/dbraw/zinc/07/38/40/181073840.db2.gz ARMUWPMQJMDSEG-UHFFFAOYSA-N 0 0 218.687 2.973 40 30 BFEBRN N#Cc1cc(Br)c(Cl)o1 ZINC000096509867 181081419 /nfs/dbraw/zinc/08/14/19/181081419.db2.gz WPEOMSCQIBUTTF-UHFFFAOYSA-N 0 0 206.426 2.567 40 30 BFEBRN N#Cc1cc(Br)cc(F)c1F ZINC000091301801 181081882 /nfs/dbraw/zinc/08/18/82/181081882.db2.gz MMCIFQUWYTZTIW-UHFFFAOYSA-N 0 0 218.000 2.599 40 30 BFEBRN N#Cc1cc(N)c(Cl)n1Cc1ccccc1 ZINC000225890105 181088919 /nfs/dbraw/zinc/08/89/19/181088919.db2.gz IZIGOCMQYGVJND-UHFFFAOYSA-N 0 0 231.686 2.644 40 30 BFEBRN N#Cc1cc(N)c(Cl)n1Cc1ccccc1F ZINC000225890271 181089353 /nfs/dbraw/zinc/08/93/53/181089353.db2.gz VWMQTWTVQURQGO-UHFFFAOYSA-N 0 0 249.676 2.783 40 30 BFEBRN C=CCNC(=S)Nc1nc2ccccc2s1 ZINC000003468703 166396666 /nfs/dbraw/zinc/39/66/66/166396666.db2.gz UTLSOYWQQKUUPE-UHFFFAOYSA-N 0 0 249.364 2.769 40 30 BFEBRN N#Cc1ccnc(NCc2ccccc2)c1 ZINC000019488448 181157172 /nfs/dbraw/zinc/15/71/72/181157172.db2.gz JSTXXCVWJVWQNJ-UHFFFAOYSA-N 0 0 209.252 2.565 40 30 BFEBRN N#Cc1nc(Cl)c(Cl)cc1Cl ZINC000071256527 181168849 /nfs/dbraw/zinc/16/88/49/181168849.db2.gz TZISAZPGPRGMRS-UHFFFAOYSA-N 0 0 207.447 2.913 40 30 BFEBRN NN=C(c1ccccc1)c1cc(Cl)ccc1N ZINC000000546539 181183987 /nfs/dbraw/zinc/18/39/87/181183987.db2.gz WPRRWTZCKYTGRJ-LGMDPLHJSA-N 0 0 245.713 2.633 40 30 BFEBRN N/N=C1/C[C@@H](c2ccccc2)Oc2ccccc21 ZINC000004348881 181185437 /nfs/dbraw/zinc/18/54/37/181185437.db2.gz LTYOJFOTFBGRPP-SUCHYCSPSA-N 0 0 238.290 2.873 40 30 BFEBRN C=C(C)CNC(=S)N1[C@@H](C)CCC[C@@H]1C ZINC000006469088 355364003 /nfs/dbraw/zinc/36/40/03/355364003.db2.gz YWSAZLGRVPIBES-QWRGUYRKSA-N 0 0 226.389 2.700 40 30 BFEBRN CCCCC[C@]1(C(=O)OCC)OC1(C)C ZINC000002046215 168746030 /nfs/dbraw/zinc/74/60/30/168746030.db2.gz WMLKUPXOPBTQPQ-GFCCVEGCSA-N 0 0 214.305 2.677 40 30 BFEBRN C=C(C)CNC(=O)[C@@H]1CC(C)=C[C@@H](C)[C@H]1C ZINC000004801801 191932023 /nfs/dbraw/zinc/93/20/23/191932023.db2.gz PJHLTAMDZJWCNG-JHJVBQTASA-N 0 0 221.344 2.917 40 30 BFEBRN CC(=O)c1ccc(Nc2ccncc2C#N)cc1 ZINC000685937521 538762857 /nfs/dbraw/zinc/76/28/57/538762857.db2.gz IKYGHGWEBNKQHH-UHFFFAOYSA-N 0 0 237.262 2.899 40 30 BFEBRN CC(=O)c1ccccc1Oc1cncc(C#N)c1 ZINC000685937688 538762897 /nfs/dbraw/zinc/76/28/97/538762897.db2.gz OFJPTYGUCSXACN-UHFFFAOYSA-N 0 0 238.246 2.948 40 30 BFEBRN CC(C)(C)OC(=O)N1CCc2cc(C#N)ccc21 ZINC000026894096 359529266 /nfs/dbraw/zinc/52/92/66/359529266.db2.gz KDJNHMDZHOBDOJ-UHFFFAOYSA-N 0 0 244.294 2.856 40 30 BFEBRN Cc1cc(OCc2ccccc2)ncc1C#N ZINC000072223416 259531561 /nfs/dbraw/zinc/53/15/61/259531561.db2.gz VURXCMDTXZUWAO-UHFFFAOYSA-N 0 0 224.263 2.841 40 30 BFEBRN Cn1c2ccccc2[nH]c1=NN=Cc1ccco1 ZINC000007343347 368315538 /nfs/dbraw/zinc/31/55/38/368315538.db2.gz PIJTVROHNLWWOK-NTEUORMPSA-N 0 0 240.266 2.612 40 30 BFEBRN C#CC[C@@](C)(O)c1ccc(Br)cc1 ZINC000063076732 370129120 /nfs/dbraw/zinc/12/91/20/370129120.db2.gz CQVDSRPULLALKA-LLVKDONJSA-N 0 0 239.112 2.680 40 30 BFEBRN FC(F)OCC(F)(F)[C@H](F)C(F)(F)F ZINC000002560095 371582919 /nfs/dbraw/zinc/58/29/19/371582919.db2.gz DVXZKBNTNAKELW-REOHCLBHSA-N 0 0 232.070 2.761 40 30 BFEBRN CCCCSc1nc(N)c(C#N)c(C2CC2)n1 ZINC000225893747 371587852 /nfs/dbraw/zinc/58/78/52/371587852.db2.gz TVWAUWYGQOFTCD-UHFFFAOYSA-N 0 0 248.355 2.700 40 30 BFEBRN O=C(C=NNc1ccccc1)c1ccccc1 ZINC000100430651 181850912 /nfs/dbraw/zinc/85/09/12/181850912.db2.gz SGKHPUBVXODEAR-PTNGSMBKSA-N 0 0 224.263 2.967 40 30 BFEBRN O=C1CCCCC1=CNCc1ccccc1 ZINC000104097854 182726037 /nfs/dbraw/zinc/72/60/37/182726037.db2.gz KLVAWWSRXIGVML-ACCUITESSA-N 0 0 215.296 2.803 40 30 BFEBRN O=C1C[C@@H]2c3ccccc3CCN2C2=C1CCC2 ZINC000001582116 182779634 /nfs/dbraw/zinc/77/96/34/182779634.db2.gz WQRMZIBMSVMMID-OAHLLOKOSA-N 0 0 239.318 2.997 40 30 BFEBRN CCCCn1cc(C#C[Si](C)(C)C)cn1 ZINC000216571461 169035372 /nfs/dbraw/zinc/03/53/72/169035372.db2.gz IGFDZGJBKLGCLS-UHFFFAOYSA-N 0 0 220.392 2.912 40 30 BFEBRN Oc1ccc(/C=N\c2ccccc2O)cc1 ZINC000104253572 183267737 /nfs/dbraw/zinc/26/77/37/183267737.db2.gz KILNMRJUXROOCU-ZROIWOOFSA-N 0 0 213.236 2.848 40 30 BFEBRN Oc1ccc(/C=N\c2ccccc2)c(O)c1O ZINC000104333085 183268179 /nfs/dbraw/zinc/26/81/79/183268179.db2.gz VHOVVVIQTPGKFP-ZSOIEALJSA-N 0 0 229.235 2.554 40 30 BFEBRN CCCN(CCC#N)C(=O)NC1CCCCC1 ZINC000019691488 169138200 /nfs/dbraw/zinc/13/82/00/169138200.db2.gz LSNDQPIONCUSDY-UHFFFAOYSA-N 0 0 237.347 2.654 40 30 BFEBRN CCCOc1c(Cl)cc(/C=N/O)cc1OC ZINC000011960820 169313727 /nfs/dbraw/zinc/31/37/27/169313727.db2.gz WMRDHNYHDYPEFC-NTUHNPAUSA-N 0 0 243.690 2.946 40 30 BFEBRN CCC[C@H](C)Nc1ccc(C#N)cc1N ZINC000035674322 169494280 /nfs/dbraw/zinc/49/42/80/169494280.db2.gz TTWILBHHWHGNFZ-VIFPVBQESA-N 0 0 203.289 2.741 40 30 BFEBRN CC(=O)C(C(C)=O)=C1SCCCCS1 ZINC000000047377 383819084 /nfs/dbraw/zinc/81/90/84/383819084.db2.gz DZGWEYSXYAPRBY-UHFFFAOYSA-N 0 0 230.354 2.636 40 30 BFEBRN Nc1ncccc1/N=C/c1ccc(F)cc1 ZINC000000366802 383858121 /nfs/dbraw/zinc/85/81/21/383858121.db2.gz VAAVBRPXIKFEMB-LZYBPNLTSA-N 0 0 215.231 2.554 40 30 BFEBRN C=CCc1ccc(OC(=O)CC)c(OC)c1 ZINC000001600150 383911735 /nfs/dbraw/zinc/91/17/35/383911735.db2.gz GZKIAPLXSBWPRY-UHFFFAOYSA-N 0 0 220.268 2.739 40 30 BFEBRN N#Cc1ccc(/C=N/N2CCCCCC2)cc1 ZINC000001730477 383930427 /nfs/dbraw/zinc/93/04/27/383930427.db2.gz KGCFDNUCBDFXLQ-FOWTUZBSSA-N 0 0 227.311 2.768 40 30 BFEBRN CCCCCn1nc(CCCC)c(C#N)c1N ZINC000225835844 383966546 /nfs/dbraw/zinc/96/65/46/383966546.db2.gz FCMJBNCIUVPERR-UHFFFAOYSA-N 0 0 234.347 2.870 40 30 BFEBRN CS/C(=N\C#N)Sc1ccccc1 ZINC000004290410 384054949 /nfs/dbraw/zinc/05/49/49/384054949.db2.gz DFCMEHPDGATCFE-PKNBQFBNSA-N 0 0 208.311 2.979 40 30 BFEBRN C=C(C)/C=C(/C)[C@@](C)(C#N)C(=O)OC(C)C ZINC000005082581 384097337 /nfs/dbraw/zinc/09/73/37/384097337.db2.gz YTWQJICNKCWVEC-LWMSPQMPSA-N 0 0 221.300 2.990 40 30 BFEBRN C=C(C)/C=C(/C)[C@](C)(C#N)C(=O)OC(C)C ZINC000005082579 384097534 /nfs/dbraw/zinc/09/75/34/384097534.db2.gz YTWQJICNKCWVEC-YLBKJLTLSA-N 0 0 221.300 2.990 40 30 BFEBRN CCOc1ccc(C(=O)CC#N)cc1Cl ZINC000084915627 384129373 /nfs/dbraw/zinc/12/93/73/384129373.db2.gz GDUMFKAXQIULLK-UHFFFAOYSA-N 0 0 223.659 2.835 40 30 BFEBRN CCC[C@H](C)OS(=O)(=O)c1ccc(C)cc1 ZINC000005841416 384132930 /nfs/dbraw/zinc/13/29/30/384132930.db2.gz HQSHAZLGVDYADJ-NSHDSACASA-N 0 0 242.340 2.889 40 30 BFEBRN O=C(/C=C/c1ccco1)C1(O)CCCCC1 ZINC000000033286 384161577 /nfs/dbraw/zinc/16/15/77/384161577.db2.gz MSQCHULAIIMLTC-VOTSOKGWSA-N 0 0 220.268 2.557 40 30 BFEBRN CC(C)C[C@@](C)(C#N)NC(=O)OC(C)(C)C ZINC000073633075 384260230 /nfs/dbraw/zinc/26/02/30/384260230.db2.gz CUILSLRXDDUPRS-LBPRGKRZSA-N 0 0 226.320 2.839 40 30 BFEBRN C=CCOC(=O)[C@H]1[C@H](C=C(C)C)C1(C)C ZINC000001608554 384423145 /nfs/dbraw/zinc/42/31/45/384423145.db2.gz HWLGQBWMTVDBMJ-WDEREUQCSA-N 0 0 208.301 2.954 40 30 BFEBRN CSC(=N/N=C(\C)c1ccccn1)SC ZINC000017125190 384481885 /nfs/dbraw/zinc/48/18/85/384481885.db2.gz STAVLCXMWKVFNZ-XYOKQWHBSA-N 0 0 239.369 2.888 40 30 BFEBRN CC(C)CC(=O)OC1=CC(=O)CC(C)(C)C1 ZINC000097062515 384495217 /nfs/dbraw/zinc/49/52/17/384495217.db2.gz JJCBPLLDUYCPSS-UHFFFAOYSA-N 0 0 224.300 2.849 40 30 BFEBRN CSc1ccc(-c2noc(N)c2C#N)cc1 ZINC000084512465 384733233 /nfs/dbraw/zinc/73/32/33/384733233.db2.gz KUPFBPPUTVQNQB-UHFFFAOYSA-N 0 0 231.280 2.517 40 30 BFEBRN COc1ccc(CC#N)c(C(C)C)c1OC ZINC000026893670 384884809 /nfs/dbraw/zinc/88/48/09/384884809.db2.gz CXBFIFTXZNQXBZ-UHFFFAOYSA-N 0 0 219.284 2.893 40 30 BFEBRN C=CCn1c(CCCC)ccc1C(=O)OC ZINC000226026946 384927272 /nfs/dbraw/zinc/92/72/72/384927272.db2.gz ZGXMBAMVKNOFJL-UHFFFAOYSA-N 0 0 221.300 2.803 40 30 BFEBRN Cc1ccc(C)c(NC(=O)C2(C#N)CC2)c1 ZINC000156824058 384967497 /nfs/dbraw/zinc/96/74/97/384967497.db2.gz DWELSDXYBYIGMH-UHFFFAOYSA-N 0 0 214.268 2.546 40 30 BFEBRN C=C1C(=O)O[C@H]2C3=C(C)CCC[C@]3(C)C(=O)C[C@@H]12 ZINC000014452287 385022150 /nfs/dbraw/zinc/02/21/50/385022150.db2.gz CPHPAWJXZHHPEN-PSOPSSQASA-N 0 0 246.306 2.564 40 30 biogenic,in-vitro BFEBRN O=C(C=CNCc1cccnc1)c1ccccc1 ZINC000032100061 385131466 /nfs/dbraw/zinc/13/14/66/385131466.db2.gz NDAMZYFNFQSOQP-CSKARUKUSA-N 0 0 238.290 2.568 40 30 BFEBRN CC(C)c1c(C#N)c(Cl)nc2c1COCC2 ZINC000096511119 385248236 /nfs/dbraw/zinc/24/82/36/385248236.db2.gz ZFSBJBFXUUBFMS-UHFFFAOYSA-N 0 0 236.702 2.803 40 30 BFEBRN Cc1cc([N+](=O)[O-])ccc1/N=C\c1cccn1C ZINC000409106217 385483037 /nfs/dbraw/zinc/48/30/37/385483037.db2.gz MXMUEIZKOIOIKT-ZROIWOOFSA-N 0 0 243.266 2.992 40 30 BFEBRN C=C1C(=O)O[C@H]2C[C@@H](C)C(CCC(C)=O)=CC[C@@H]12 ZINC000014620388 385523050 /nfs/dbraw/zinc/52/30/50/385523050.db2.gz AVFIYMSJDDGDBQ-IIMNLJJBSA-N 0 0 248.322 2.810 40 30 biogenic,in-vitro BFEBRN CC(C)Cn1c(C#N)cc(N)c1OC(C)(C)C ZINC000225875269 386224521 /nfs/dbraw/zinc/22/45/21/386224521.db2.gz HOPSIAXAFPZNDC-UHFFFAOYSA-N 0 0 235.331 2.775 40 30 BFEBRN Cc1ccc(N(C)C(=O)C2(C#N)CC2)cc1C ZINC000225992328 386232997 /nfs/dbraw/zinc/23/29/97/386232997.db2.gz HEHGFQORRYAMNA-UHFFFAOYSA-N 0 0 228.295 2.570 40 30 BFEBRN N#CCCSc1ccc2c(c1)CCC(=O)N2 ZINC000218804036 387100327 /nfs/dbraw/zinc/10/03/27/387100327.db2.gz GWTNPQCIZCTBMR-UHFFFAOYSA-N 0 0 232.308 2.577 40 30 BFEBRN Cc1cc(C#N)c(C)n1-c1ccccc1C#N ZINC000223713879 387132404 /nfs/dbraw/zinc/13/24/04/387132404.db2.gz OWZRPJRPMKNCJB-UHFFFAOYSA-N 0 0 221.263 2.838 40 30 BFEBRN CC(C)Cn1cc(C#C[Si](C)(C)C)cn1 ZINC000203600093 387509816 /nfs/dbraw/zinc/50/98/16/387509816.db2.gz MZWPHFIDPMWTTK-UHFFFAOYSA-N 0 0 220.392 2.768 40 30 BFEBRN C#CC[C@@](C)(O)c1ccc(OC(F)(F)F)cc1 ZINC000575447606 387666022 /nfs/dbraw/zinc/66/60/22/387666022.db2.gz CWWNGAHKIMGVAH-LLVKDONJSA-N 0 0 244.212 2.816 40 30 BFEBRN Cc1cc(C)c(C#N)c(Nc2ccc(N)cc2)n1 ZINC000027586332 177838021 /nfs/dbraw/zinc/83/80/21/177838021.db2.gz UQPRKFXGADHAAR-UHFFFAOYSA-N 0 0 238.294 2.896 40 30 BFEBRN COc1ccc(C2(C#N)CCC(=O)CC2)cc1 ZINC000039188437 388408292 /nfs/dbraw/zinc/40/82/92/388408292.db2.gz JLIUWTXUSDIOCA-UHFFFAOYSA-N 0 0 229.279 2.600 40 30 BFEBRN COc1c(C#N)cc(C(C)C)cc1[N+](=O)[O-] ZINC000057339545 388621956 /nfs/dbraw/zinc/62/19/56/388621956.db2.gz LFNFKCBAALCXOL-UHFFFAOYSA-N 0 0 220.228 2.598 40 30 BFEBRN CCOc1cccc(C#N)c1OCC(C)C ZINC000225289774 388641288 /nfs/dbraw/zinc/64/12/88/388641288.db2.gz KBAIWYNAYVSABW-UHFFFAOYSA-N 0 0 219.284 2.992 40 30 BFEBRN C[C@@H]1CCCCN1c1ccc(C#N)cc1[N+](=O)[O-] ZINC000022124312 132285350 /nfs/dbraw/zinc/28/53/50/132285350.db2.gz SVDVXYBPUPYGPS-SNVBAGLBSA-N 0 0 245.282 2.845 40 30 BFEBRN C[C@@H]1CCCCN1c1ccc(C#N)cc1N ZINC000022124370 132285461 /nfs/dbraw/zinc/28/54/61/132285461.db2.gz NPEGKGABRQRYKQ-SNVBAGLBSA-N 0 0 215.300 2.519 40 30 BFEBRN Cc1nnc(N=[N+]=[N-])n1N=Cc1ccc(F)cc1 ZINC000408720755 133448146 /nfs/dbraw/zinc/44/81/46/133448146.db2.gz YOAMQUFSQJIPHE-AWNIVKPZSA-N 0 0 245.221 2.550 40 30 BFEBRN CC(=O)c1ccc(N=Cc2cccn2C)cc1 ZINC000409097095 134818913 /nfs/dbraw/zinc/81/89/13/134818913.db2.gz MLBCPZCOKJZOGM-XNTDXEJSSA-N 0 0 226.279 2.978 40 30 BFEBRN Cc1ccc(/N=C\c2cccn2C)cc1[N+](=O)[O-] ZINC000409101584 134819163 /nfs/dbraw/zinc/81/91/63/134819163.db2.gz YOWRRAWOQYNGNQ-ZROIWOOFSA-N 0 0 243.266 2.992 40 30 BFEBRN C(=Nc1nc[nH]n1)c1ccc(-c2ccccc2)o1 ZINC000006242688 166229582 /nfs/dbraw/zinc/22/95/82/166229582.db2.gz WEZHABJLYJEEPE-RIYZIHGNSA-N 0 0 238.250 2.815 40 30 BFEBRN C(=N/N1CCCCCC1)\c1ccc2c(c1)OCO2 ZINC000001627400 166230055 /nfs/dbraw/zinc/23/00/55/166230055.db2.gz GGASDOOVSNFRKJ-XNTDXEJSSA-N 0 0 246.310 2.625 40 30 BFEBRN C=CCOc1nc2ccccc2cc1/C=N/O ZINC000036624768 166425326 /nfs/dbraw/zinc/42/53/26/166425326.db2.gz NNMNQUHERYMNPC-NTEUORMPSA-N 0 0 228.251 2.608 40 30 BFEBRN CC(C)(C)OC(=O)N[C@@H](C#N)C1CCCCC1 ZINC000034781614 166664551 /nfs/dbraw/zinc/66/45/51/166664551.db2.gz IPQSTKYLMJDRAL-NSHDSACASA-N 0 0 238.331 2.984 40 30 BFEBRN CC(C)COC1=CC(=O)c2ccccc2C1=O ZINC000001714190 167022892 /nfs/dbraw/zinc/02/28/92/167022892.db2.gz WWQAQDNZIUFRDY-UHFFFAOYSA-N 0 0 230.263 2.622 40 30 BFEBRN CC1(C)CC(=O)[C@@]2(C)CCC(=O)C=C2C1 ZINC000005124612 167884267 /nfs/dbraw/zinc/88/42/67/167884267.db2.gz UQZLLFANGCIPNO-ZDUSSCGKSA-N 0 0 206.285 2.671 40 30 BFEBRN COCCc1ccc(C#N)n1Cc1ccccc1 ZINC000226030814 411400650 /nfs/dbraw/zinc/40/06/50/411400650.db2.gz XWKWGFJJPSASRJ-UHFFFAOYSA-N 0 0 240.306 2.597 40 30 BFEBRN CCOC(=O)[C@@H](C#N)C(C)(C)Cc1ccccc1 ZINC000002043248 170244300 /nfs/dbraw/zinc/24/43/00/170244300.db2.gz LOWMDATZYUGOFX-CYBMUJFWSA-N 0 0 245.322 2.958 40 30 BFEBRN CCOC(=O)[C@@H](C#N)c1ccc(Cl)cc1 ZINC000002530107 170244658 /nfs/dbraw/zinc/24/46/58/170244658.db2.gz NZMYLLIHPJDUNT-JTQLQIEISA-N 0 0 223.659 2.510 40 30 BFEBRN CCOc1cc(Cl)cc(C#N)c1OC ZINC000225289919 170523440 /nfs/dbraw/zinc/52/34/40/170523440.db2.gz WGQAPJLGVJVZIL-UHFFFAOYSA-N 0 0 211.648 2.619 40 30 BFEBRN CCc1ccccc1/N=C1/SCC(=O)N1CC ZINC000057350529 171870264 /nfs/dbraw/zinc/87/02/64/171870264.db2.gz PDWLDOFRMUCHEF-BUHFOSPRSA-N 0 0 248.351 2.832 40 30 BFEBRN CCn1c(C#N)ccc1Cc1ccco1 ZINC000226031162 172133646 /nfs/dbraw/zinc/13/36/46/172133646.db2.gz BFDCXEYCUZNCTD-UHFFFAOYSA-N 0 0 200.241 2.563 40 30 BFEBRN CCn1c2cc(C)c(C)cc2nc1CC#N ZINC000076561686 172143875 /nfs/dbraw/zinc/14/38/75/172143875.db2.gz TZUAOVQCWFBHFX-UHFFFAOYSA-N 0 0 213.284 2.739 40 30 BFEBRN CN(C)c1ccc(/N=C\c2cccn2C)cc1 ZINC000012512250 172549364 /nfs/dbraw/zinc/54/93/64/172549364.db2.gz XORTWRWOUPGVIK-PTNGSMBKSA-N 0 0 227.311 2.842 40 30 BFEBRN CNC(=S)C(C(C)=O)=C(C)Nc1ccccc1 ZINC000104194464 173315536 /nfs/dbraw/zinc/31/55/36/173315536.db2.gz WKOJAMTYLUNJGX-FMIVXFBMSA-N 0 0 248.351 2.508 40 30 BFEBRN COc1cc2c(Cl)nccc2cc1C#N ZINC000095917527 175019449 /nfs/dbraw/zinc/01/94/49/175019449.db2.gz AKLXWVUWJVQCMG-UHFFFAOYSA-N 0 0 218.643 2.768 40 30 BFEBRN COc1ccc(C=CC(O)=CC(C)=O)cc1 ZINC000016138754 175047623 /nfs/dbraw/zinc/04/76/23/175047623.db2.gz YFAQXWZQFFGKOD-QXSAOOQGSA-N 0 0 218.252 2.739 40 30 BFEBRN COc1ccc(/C=C2/CCCC2=O)cc1 ZINC000012403030 175048141 /nfs/dbraw/zinc/04/81/41/175048141.db2.gz NKLZMIMNDAOSEC-LUAWRHEFSA-N 0 0 202.253 2.832 40 30 BFEBRN COc1ccc(/C=N/O)cc1C(C)(C)C ZINC000006761891 175048714 /nfs/dbraw/zinc/04/87/14/175048714.db2.gz KZEOVPQEFMZDDN-MDWZMJQESA-N 0 0 207.273 2.801 40 30 BFEBRN COc1ccc(/C=N/c2nccs2)cc1OC ZINC000101670225 175048783 /nfs/dbraw/zinc/04/87/83/175048783.db2.gz CRXHPIOYADONIY-RIYZIHGNSA-N 0 0 248.307 2.911 40 30 BFEBRN COc1ccc(N[C@H](C#N)c2ccco2)cc1 ZINC000003073888 175154687 /nfs/dbraw/zinc/15/46/87/175154687.db2.gz OEZIPBDRTBQLBY-GFCCVEGCSA-N 0 0 228.251 2.965 40 30 BFEBRN COc1cccc(-n2cccc2C(=O)CC#N)c1 ZINC000085396833 175238978 /nfs/dbraw/zinc/23/89/78/175238978.db2.gz PARJOFUOVJDADR-UHFFFAOYSA-N 0 0 240.262 2.582 40 30 BFEBRN COc1cccc(Nc2ccc(C#N)cc2N)c1 ZINC000035674606 175281023 /nfs/dbraw/zinc/28/10/23/175281023.db2.gz YBPFSTPRCNKTLC-UHFFFAOYSA-N 0 0 239.278 2.893 40 30 BFEBRN COc1ccccc1/C=N/c1ccccn1 ZINC000012410267 175315459 /nfs/dbraw/zinc/31/54/59/175315459.db2.gz DYJUEROOFOFUTD-XNTDXEJSSA-N 0 0 212.252 2.841 40 30 BFEBRN CSC(=S)N/N=C(/C)c1cccs1 ZINC000006292889 175440987 /nfs/dbraw/zinc/44/09/87/175440987.db2.gz RELVETABMLPGIV-TWGQIWQCSA-N 0 0 230.383 2.710 40 30 BFEBRN C[C@@H](NC(=O)C1(C#N)CC1)c1ccc(Cl)cc1 ZINC000156889015 175825707 /nfs/dbraw/zinc/82/57/07/175825707.db2.gz QWECAADDGZXBEH-SECBINFHSA-N 0 0 248.713 2.821 40 30 BFEBRN C/C=C(/CC)[C@](C#N)(CC)C(=O)OCC ZINC000001600373 322810497 /nfs/dbraw/zinc/81/04/97/322810497.db2.gz BNJALDIQJCOAEB-DUWGPSABSA-N 0 0 209.289 2.826 40 30 BFEBRN CC#CCSc1ncccc1Br ZINC000306218382 519344823 /nfs/dbraw/zinc/34/48/23/519344823.db2.gz ROTPQQDKJKZFDU-UHFFFAOYSA-N 0 0 242.141 2.960 40 30 BFEBRN CCOC(=O)C(Cl)=NNc1ccc(C)cc1 ZINC000252585498 520429794 /nfs/dbraw/zinc/42/97/94/520429794.db2.gz IZJHYJDZIJLTOD-UHFFFAOYSA-N 0 0 240.690 2.522 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@H]3O[C@@]3(C)CC/C=C(/C)CC[C@H]12 ZINC000250647636 518659315 /nfs/dbraw/zinc/65/93/15/518659315.db2.gz KTEXNACQROZXEV-LLGHTPABSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN CO/C=C(\F)C(=O)Sc1ccccc1 ZINC000098175127 522735049 /nfs/dbraw/zinc/73/50/49/522735049.db2.gz GOAYAVHXZMXHLR-CLFYSBASSA-N 0 0 212.245 2.763 40 30 BFEBRN COc1ccc(N=CC(F)(F)F)cc1 ZINC000255003840 524449068 /nfs/dbraw/zinc/44/90/68/524449068.db2.gz CHWGIYHMKDEQNL-UHFFFAOYSA-N 0 0 203.163 2.960 40 30 BFEBRN COc1ccc2[nH]cc(/C(Cl)=N/O)c2c1 ZINC000228915035 525485265 /nfs/dbraw/zinc/48/52/65/525485265.db2.gz XTRQXJWLOHCCJM-RAXLEYEMSA-N 0 0 224.647 2.551 40 30 BFEBRN C=C1C(=O)O[C@@H]2[C@H]3O[C@@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000100066686 526891612 /nfs/dbraw/zinc/89/16/12/526891612.db2.gz KTEXNACQROZXEV-ILAZYQHXSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN O/N=C(\Cl)c1c[nH]c2cccc(F)c12 ZINC000228913514 527589153 /nfs/dbraw/zinc/58/91/53/527589153.db2.gz IZMJOLWYCIPWOM-LCYFTJDESA-N 0 0 212.611 2.682 40 30 BFEBRN ON=Cc1ccc(C#Cc2ccccc2)cc1 ZINC000254490935 527643314 /nfs/dbraw/zinc/64/33/14/527643314.db2.gz KXYAPNJEVXAHOP-UHFFFAOYSA-N 0 0 221.259 2.895 40 30 BFEBRN CN(/N=C/c1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000408891700 535930776 /nfs/dbraw/zinc/93/07/76/535930776.db2.gz BOEMLGIQFDBJTO-UKTHLTGXSA-N 0 0 245.238 2.658 40 30 BFEBRN Cc1cc(C=O)c(C)n1Cc1ccc(C#N)cc1 ZINC000051354589 177951321 /nfs/dbraw/zinc/95/13/21/177951321.db2.gz GVLGNVGPOQQGDV-UHFFFAOYSA-N 0 0 238.290 2.837 40 30 BFEBRN N#Cc1ccc(Oc2ccc(N)cc2)cc1C#N ZINC000005338099 136215021 /nfs/dbraw/zinc/21/50/21/136215021.db2.gz VBCXQKMINMOFDB-UHFFFAOYSA-N 0 0 235.246 2.804 40 30 BFEBRN Cc1cc(NC(=O)ON=C(Cl)C(C)C)no1 ZINC000100228740 178143925 /nfs/dbraw/zinc/14/39/25/178143925.db2.gz IQUBDUWUOYZXCU-JYRVWZFOSA-N 0 0 245.666 2.740 40 30 BFEBRN Cc1cc(O)cc(O)c1/C=N/Cc1ccco1 ZINC000013118990 178200051 /nfs/dbraw/zinc/20/00/51/178200051.db2.gz OCRWEJGSBFHLKJ-RIYZIHGNSA-N 0 0 231.251 2.618 40 30 BFEBRN Cc1ccc(C(=O)/C=C/c2cn(C)nc2C)o1 ZINC000006924009 178368842 /nfs/dbraw/zinc/36/88/42/178368842.db2.gz FYNMKIFSYHCVNB-AATRIKPKSA-N 0 0 230.267 2.526 40 30 BFEBRN Cc1ccc2cc(CCC#N)cnc2c1[N+](=O)[O-] ZINC000256053989 398270312 /nfs/dbraw/zinc/27/03/12/398270312.db2.gz UMCCBTYMFXWMQR-UHFFFAOYSA-N 0 0 241.250 2.908 40 30 BFEBRN Cc1oc(C(C)(C)C)cc1C(=O)CC#N ZINC000000113358 342674969 /nfs/dbraw/zinc/67/49/69/342674969.db2.gz VUIYXXHOSBPMTG-UHFFFAOYSA-N 0 0 205.257 2.982 40 30 BFEBRN CCCCCCCC[N+]1([O-])CC[N+](C)([O-])CC1 ZINC000001586865 342704545 /nfs/dbraw/zinc/70/45/45/342704545.db2.gz QIUMTCKPOWWWHI-UHFFFAOYSA-N 0 0 244.379 2.620 40 30 BFEBRN COC(=O)c1sc2ccccc2c1CC#N ZINC000001701107 342709936 /nfs/dbraw/zinc/70/99/36/342709936.db2.gz VYSTXWVUJRTMSX-UHFFFAOYSA-N 0 0 231.276 2.754 40 30 BFEBRN CC(C)(C)OC(=O)[C@@H]1O[C@]1(C)c1ccccc1 ZINC000001708634 342710395 /nfs/dbraw/zinc/71/03/95/342710395.db2.gz CTGZYSALYIKEQC-SMDDNHRTSA-N 0 0 234.295 2.642 40 30 BFEBRN CCCCCCCCCCCn1nnnc1N ZINC000001712740 342710666 /nfs/dbraw/zinc/71/06/66/342710666.db2.gz MQZOZEFGNSVGNQ-UHFFFAOYSA-N 0 0 239.367 2.786 40 30 BFEBRN O=c1c2ccccc2ncn1N=C1CCCCC1 ZINC000006536081 342779148 /nfs/dbraw/zinc/77/91/48/342779148.db2.gz KUIYLFWRQRUJOF-UHFFFAOYSA-N 0 0 241.294 2.565 40 30 BFEBRN O=C1C[C@H]2c3ccccc3CCN2C2=C1CCC2 ZINC000006576113 342779595 /nfs/dbraw/zinc/77/95/95/342779595.db2.gz WQRMZIBMSVMMID-HNNXBMFYSA-N 0 0 239.318 2.997 40 30 BFEBRN Cc1cc(C#N)cnc1OCc1ccccc1 ZINC000072222377 259320404 /nfs/dbraw/zinc/32/04/04/259320404.db2.gz ADBOAJYYCJBXQK-UHFFFAOYSA-N 0 0 224.263 2.841 40 30 BFEBRN Cc1c(C#N)c(Cl)nc2c1CCCC2 ZINC000004100649 398328420 /nfs/dbraw/zinc/32/84/20/398328420.db2.gz NTLIOKDJTMTGAV-UHFFFAOYSA-N 0 0 206.676 2.794 40 30 BFEBRN Fc1ccc(/C=N\c2ccccn2)cc1 ZINC000017919310 342929337 /nfs/dbraw/zinc/92/93/37/342929337.db2.gz PVXHXNDPLBGVSE-DHDCSXOGSA-N 0 0 200.216 2.971 40 30 BFEBRN N#CC1(c2ccc(C(F)(F)F)cn2)CC1 ZINC000095094267 346899377 /nfs/dbraw/zinc/89/93/77/346899377.db2.gz HXRXYXGOCCFNIU-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN N#CCNCc1ccc(-c2ccccc2)o1 ZINC000022076476 136277842 /nfs/dbraw/zinc/27/78/42/136277842.db2.gz VNTQFWLEHBTGAT-UHFFFAOYSA-N 0 0 212.252 2.560 40 30 BFEBRN CCOC(=O)c1ccc(C(C)(C)C#N)cc1 ZINC000220814591 344594138 /nfs/dbraw/zinc/59/41/38/344594138.db2.gz KBOFVNJJDLNWIV-UHFFFAOYSA-N 0 0 217.268 2.664 40 30 BFEBRN C#C[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000083052855 345913709 /nfs/dbraw/zinc/91/37/09/345913709.db2.gz UCHRPTFVDWKFDF-SECBINFHSA-N 0 0 201.052 2.660 40 30 BFEBRN CN(c1ccccc1)[C@H]1/C(=N/O)[C@H]2CC[C@@H]1C2 ZINC000005611320 346629121 /nfs/dbraw/zinc/62/91/21/346629121.db2.gz KJGQOJWXILNTKQ-UWYIXMSKSA-N 0 0 230.311 2.752 40 30 BFEBRN Cc1cccc(OCC2(C#N)CCOCC2)c1 ZINC000085390521 179164327 /nfs/dbraw/zinc/16/43/27/179164327.db2.gz NMIPTMCAQWAYKB-UHFFFAOYSA-N 0 0 231.295 2.694 40 30 BFEBRN CCCC/C=C(\C)[C@@](C)(C#N)C(=O)OC ZINC000001716507 168586610 /nfs/dbraw/zinc/58/66/10/168586610.db2.gz OJHQJXCNQSAKQM-ZJNQMXKESA-N 0 0 209.289 2.826 40 30 BFEBRN C(=N\OCCc1ccccc1)\c1ccncc1 ZINC000004577927 187410969 /nfs/dbraw/zinc/41/09/69/187410969.db2.gz KSSSPNXPNSIVQI-VBKFSLOCSA-N 0 0 226.279 2.675 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@H](C)C(/C=C\C(C)=O)=CC[C@@H]12 ZINC000004983274 187411560 /nfs/dbraw/zinc/41/15/60/187411560.db2.gz RBRPTFMVULVGIC-MWXCKUNPSA-N 0 0 246.306 2.586 40 30 endogenous,in-man BFEBRN N#Cc1c(Br)nccc1C1CC1 ZINC000256049580 351032766 /nfs/dbraw/zinc/03/27/66/351032766.db2.gz ANDFQPCHZVNTDW-UHFFFAOYSA-N 0 0 223.073 2.593 40 30 BFEBRN Cn1c2cc(Cl)c(Cl)cc2nc1CC#N ZINC000076561694 187791238 /nfs/dbraw/zinc/79/12/38/187791238.db2.gz XIJWRCMUXZCFRR-UHFFFAOYSA-N 0 0 240.093 2.946 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@H]3O[C@@]3(C)CCC=C(C)CC[C@H]12 ZINC000253986898 188086057 /nfs/dbraw/zinc/08/60/57/188086057.db2.gz KTEXNACQROZXEV-BHPKHCPMSA-N 0 0 248.322 2.762 40 30 biogenic,in-vitro BFEBRN CCc1ccc(C(=O)C2(C#N)CCOCC2)cc1 ZINC000085395826 188143279 /nfs/dbraw/zinc/14/32/79/188143279.db2.gz PPSXQAGPYRLDRE-UHFFFAOYSA-N 0 0 243.306 2.752 40 30 BFEBRN C=CC[C@]12CCC(=O)C=C1CCCC2=O ZINC000000287645 188158266 /nfs/dbraw/zinc/15/82/66/188158266.db2.gz HBBRHQLTEFRJFN-ZDUSSCGKSA-N 0 0 204.269 2.591 40 30 BFEBRN CC(C)(C)c1ccc(CNC(=O)CC#N)cc1 ZINC000057518775 188179499 /nfs/dbraw/zinc/17/94/99/188179499.db2.gz PXJCBYKFRFTMIN-UHFFFAOYSA-N 0 0 230.311 2.514 40 30 BFEBRN Cn1c(C#N)cc(N)c1Oc1ccccc1Cl ZINC000225880879 188181471 /nfs/dbraw/zinc/18/14/71/188181471.db2.gz NMCFZZWACHFRSY-UHFFFAOYSA-N 0 0 247.685 2.925 40 30 BFEBRN CCCn1cc(C#C[Si](C)(C)C)cn1 ZINC000203600062 188232261 /nfs/dbraw/zinc/23/22/61/188232261.db2.gz GJRAVYUOJQHHHF-UHFFFAOYSA-N 0 0 206.365 2.522 40 30 BFEBRN CCO/C=N\c1oc(-c2ccccc2)nc1C#N ZINC000104187771 188505554 /nfs/dbraw/zinc/50/55/54/188505554.db2.gz HPARQAUNSSJOSQ-DHDCSXOGSA-N 0 0 241.250 2.910 40 30 BFEBRN N#CC1(Nc2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000004523022 181030938 /nfs/dbraw/zinc/03/09/38/181030938.db2.gz JPUYTUMPQANAIK-UHFFFAOYSA-N 0 0 231.255 2.843 40 30 BFEBRN N#CC(=NNc1ccc(Cl)cc1)C(=O)C1CC1 ZINC000104245335 181024748 /nfs/dbraw/zinc/02/47/48/181024748.db2.gz GQAPBPRFQIFNNV-WJDWOHSUSA-N 0 0 247.685 2.611 40 30 BFEBRN N#CC1(C(=O)Nc2ccc3sncc3c2)CC1 ZINC000225992022 181028643 /nfs/dbraw/zinc/02/86/43/181028643.db2.gz JDQUZPICRUEQRD-UHFFFAOYSA-N 0 0 243.291 2.539 40 30 BFEBRN N#CC1CCN(C(=O)c2cccc(Cl)c2)CC1 ZINC000032104208 181033095 /nfs/dbraw/zinc/03/30/95/181033095.db2.gz QXAVXIGWKXWSCE-UHFFFAOYSA-N 0 0 248.713 2.716 40 30 BFEBRN N#CC=C(O)c1cccn1CCc1ccccc1 ZINC000085396844 181034793 /nfs/dbraw/zinc/03/47/93/181034793.db2.gz CVPBGDJINXNBNT-UHFFFAOYSA-N 0 0 238.290 2.827 40 30 BFEBRN N#CCc1nc2cc(Cl)c(Cl)cc2[nH]1 ZINC000059901611 181049533 /nfs/dbraw/zinc/04/95/33/181049533.db2.gz KXVWVUXOCWRYFS-UHFFFAOYSA-N 0 0 226.066 2.936 40 30 BFEBRN N#C[C@H](c1ccc(O)cc1)C1(O)CCCCC1 ZINC000022060690 181066587 /nfs/dbraw/zinc/06/65/87/181066587.db2.gz HVHRRFPUUJSPLA-CYBMUJFWSA-N 0 0 231.295 2.695 40 30 in-vitro BFEBRN N#Cc1c2c(c([C@H]3CCCO3)nc1Cl)CCC2 ZINC000096509702 181073775 /nfs/dbraw/zinc/07/37/75/181073775.db2.gz DHGOTVHAAADQEC-LLVKDONJSA-N 0 0 248.713 2.947 40 30 BFEBRN N#Cc1cc(-c2ccnc(Cl)n2)ccc1F ZINC000038580119 181081413 /nfs/dbraw/zinc/08/14/13/181081413.db2.gz VRBXMNQXKFKQKH-UHFFFAOYSA-N 0 0 233.633 2.808 40 30 BFEBRN C=CCOC(=O)[C@H](O)[C@@H](CC)CCCCC ZINC000001687138 188585405 /nfs/dbraw/zinc/58/54/05/188585405.db2.gz NVXIZKYCSXQIKE-NWDGAFQWSA-N 0 0 228.332 2.683 40 30 BFEBRN N#Cc1ccc(-c2ccc(O)c(C=O)c2)cc1 ZINC000016946796 181095412 /nfs/dbraw/zinc/09/54/12/181095412.db2.gz WVSUWLWNKBQQPT-UHFFFAOYSA-N 0 0 223.231 2.743 40 30 BFEBRN N#Cc1ccc(-c2ccnc(Cl)n2)cc1 ZINC000038580098 181095646 /nfs/dbraw/zinc/09/56/46/181095646.db2.gz QYZLKWFYMQFHCV-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1ccc(C(=O)N2CCC3(CC3)CC2)cc1 ZINC000096051084 181098282 /nfs/dbraw/zinc/09/82/82/181098282.db2.gz CJBAPZLHTXTGKZ-UHFFFAOYSA-N 0 0 240.306 2.574 40 30 BFEBRN N#Cc1ccc(N2CCCC2)c(C#N)c1Cl ZINC000000139166 181114906 /nfs/dbraw/zinc/11/49/06/181114906.db2.gz VFDVLWDDGGFFNS-UHFFFAOYSA-N 0 0 231.686 2.684 40 30 BFEBRN N#Cc1ccc(N2CCCCCC2)c(N)c1 ZINC000035674173 181115403 /nfs/dbraw/zinc/11/54/03/181115403.db2.gz DXNBHUGLLDMVTD-UHFFFAOYSA-N 0 0 215.300 2.521 40 30 BFEBRN N#Cc1ccc(OCc2ccccc2)cn1 ZINC000059212583 181128414 /nfs/dbraw/zinc/12/84/14/181128414.db2.gz FCECYLUEYDBZHV-UHFFFAOYSA-N 0 0 210.236 2.532 40 30 BFEBRN N#Cc1cn(Cc2cccnc2)c2ccccc12 ZINC000020533904 181161566 /nfs/dbraw/zinc/16/15/66/181161566.db2.gz XUFYMXCAGKZSIQ-UHFFFAOYSA-N 0 0 233.274 2.956 40 30 BFEBRN N#Cc1cnn(-c2ccccc2)c1Br ZINC000039349054 181164359 /nfs/dbraw/zinc/16/43/59/181164359.db2.gz JIMBDAOQQBVANQ-UHFFFAOYSA-N 0 0 248.083 2.506 40 30 BFEBRN N/C(=N\O)c1ccc(Oc2ccccc2)cc1 ZINC000005873950 181180928 /nfs/dbraw/zinc/18/09/28/181180928.db2.gz TUHCVZPTDBUXMQ-UHFFFAOYSA-N 0 0 228.251 2.573 40 30 BFEBRN N=NC(=CCc1ccccc1)c1ccccc1O ZINC000022011273 181184335 /nfs/dbraw/zinc/18/43/35/181184335.db2.gz AVMGXXCTNFBLOD-UDUOVWRXSA-N 0 0 238.290 2.768 40 30 BFEBRN N/N=C1\c2ccccc2C(Cl)=C1Cl ZINC000017140182 181185657 /nfs/dbraw/zinc/18/56/57/181185657.db2.gz ZOUXRTOIKASPIE-UKTHLTGXSA-N 0 0 213.067 2.509 40 30 BFEBRN C=C(C)CNC(=S)Nc1cc(F)ccc1F ZINC000007571150 355376073 /nfs/dbraw/zinc/37/60/73/355376073.db2.gz ORCOHNNBRBUXOC-UHFFFAOYSA-N 0 0 242.294 2.827 40 30 BFEBRN CCCCCn1c(C#N)cc(N)c1OC(C)C ZINC000225874792 168750470 /nfs/dbraw/zinc/75/04/70/168750470.db2.gz NLCNXYXKDDKABB-UHFFFAOYSA-N 0 0 235.331 2.919 40 30 BFEBRN CCCCCn1c(C#N)cc(N)c1CC ZINC000225852829 168750583 /nfs/dbraw/zinc/75/05/83/168750583.db2.gz MSOSYDOHLYPKKJ-UHFFFAOYSA-N 0 0 205.305 2.695 40 30 BFEBRN C=CCOc1c(Cl)cc(OC)cc1C=O ZINC000225272847 166422059 /nfs/dbraw/zinc/42/20/59/166422059.db2.gz SVKPZTNIPMEAPA-UHFFFAOYSA-N 0 0 226.659 2.726 40 30 BFEBRN COc1c(Cl)cc(C#N)cc1Br ZINC000026508539 357158086 /nfs/dbraw/zinc/15/80/86/357158086.db2.gz IMYCGQRDIXXSHG-UHFFFAOYSA-N 0 0 246.491 2.983 40 30 BFEBRN CC(C)C(=O)N1c2ccccc2[C@@H](C=O)C[C@H]1C ZINC000217549775 535374410 /nfs/dbraw/zinc/37/44/10/535374410.db2.gz ITIXEQRDDZXHDL-VXGBXAGGSA-N 0 0 245.322 2.750 40 30 BFEBRN O=C1CCCCC1=CNc1cccc(O)c1 ZINC000380458059 367211665 /nfs/dbraw/zinc/21/16/65/367211665.db2.gz RHNLHFRVKMJYCO-KTKRTIGZSA-N 0 0 217.268 2.831 40 30 BFEBRN Cc1csc(N=NCc2ccc(C)o2)n1 ZINC000210968502 368415320 /nfs/dbraw/zinc/41/53/20/368415320.db2.gz KWAUMJNMHVPMFN-VZUCSPMQSA-N 0 0 221.285 2.799 40 30 BFEBRN CCOc1cc(Cl)cc(C#N)c1OC(C)=O ZINC000020157669 371236694 /nfs/dbraw/zinc/23/66/94/371236694.db2.gz QPUYBNMFLALLIC-UHFFFAOYSA-N 0 0 239.658 2.536 40 30 BFEBRN N#Cc1cnc(-c2ccccn2)nc1-c1ccco1 ZINC000096310693 371460052 /nfs/dbraw/zinc/46/00/52/371460052.db2.gz LZAAQCGGCZPBBJ-UHFFFAOYSA-N 0 0 248.245 2.670 40 30 BFEBRN N#Cc1cc(C=O)ccc1OCc1ccccc1 ZINC000142740278 373899642 /nfs/dbraw/zinc/89/96/42/373899642.db2.gz KITJQIJSYISJGS-UHFFFAOYSA-N 0 0 237.258 2.950 40 30 BFEBRN O=C1CCCCC1=NNc1ccccc1 ZINC000017820358 182725226 /nfs/dbraw/zinc/72/52/26/182725226.db2.gz JKGRWIYJFZVNFM-KAMYIIQDSA-N 0 0 202.257 2.598 40 30 BFEBRN CCCCc1ccc(-n2ncc(C#N)c2N)cc1 ZINC000085397819 169019612 /nfs/dbraw/zinc/01/96/12/169019612.db2.gz MBQSCNFGQPQPAX-UHFFFAOYSA-N 0 0 240.310 2.669 40 30 BFEBRN CCCCn1c(C#N)cc(N)c1CCC ZINC000225851900 169032001 /nfs/dbraw/zinc/03/20/01/169032001.db2.gz HCHCIVRHLQGJGQ-UHFFFAOYSA-N 0 0 205.305 2.695 40 30 BFEBRN Oc1ccccc1C=NNc1ccccc1O ZINC000005257641 183299925 /nfs/dbraw/zinc/29/99/25/183299925.db2.gz YESOBYRBBGNSJT-NTEUORMPSA-N 0 0 228.251 2.544 40 30 BFEBRN Oc1ccccc1/N=C/c1ccc2c(c1)OCO2 ZINC000017967754 183300233 /nfs/dbraw/zinc/30/02/33/183300233.db2.gz BQRPHDGQSWTHRV-OVCLIPMQSA-N 0 0 241.246 2.872 40 30 BFEBRN Oc1ccccc1/N=C\c1ccc2c(c1)OCO2 ZINC000100521863 183300798 /nfs/dbraw/zinc/30/07/98/183300798.db2.gz BQRPHDGQSWTHRV-NVNXTCNLSA-N 0 0 241.246 2.872 40 30 BFEBRN CCCOC(=O)[C@H]1O[C@@]1(C)c1ccc(C)cc1 ZINC000001733587 169300463 /nfs/dbraw/zinc/30/04/63/169300463.db2.gz LCWUANUUEDYERB-OCCSQVGLSA-N 0 0 234.295 2.562 40 30 BFEBRN O=C1c2ccccc2C[C@]12O[C@H]2c1ccccc1 ZINC000000159882 383836200 /nfs/dbraw/zinc/83/62/00/383836200.db2.gz BPRSFVHQRNUUPG-HOTGVXAUSA-N 0 0 236.270 2.936 40 30 BFEBRN N#CCN1CCCCCc2ccccc21 ZINC000001639202 383916503 /nfs/dbraw/zinc/91/65/03/383916503.db2.gz PJLQBEXWXUCMLQ-UHFFFAOYSA-N 0 0 200.285 2.743 40 30 BFEBRN N#CCC(=O)c1cc(F)cc(Br)c1 ZINC000037034414 383930952 /nfs/dbraw/zinc/93/09/52/383930952.db2.gz ZQJCOZSYGXQSER-UHFFFAOYSA-N 0 0 242.047 2.685 40 30 BFEBRN N#CCCCCOc1cccc(C=O)c1 ZINC000042214151 383903822 /nfs/dbraw/zinc/90/38/22/383903822.db2.gz PGLSVRRCAXZVIW-UHFFFAOYSA-N 0 0 203.241 2.572 40 30 BFEBRN O/N=C\c1cc2ccccc2nc1Cl ZINC000003091438 383997042 /nfs/dbraw/zinc/99/70/42/383997042.db2.gz KTZXCDZMISQMMF-SDQBBNPISA-N 0 0 206.632 2.696 40 30 BFEBRN CCOP(=O)(N=C1SCS1)OCC ZINC000002016152 383942896 /nfs/dbraw/zinc/94/28/96/383942896.db2.gz RHJOIOVESMTJEK-UHFFFAOYSA-N 0 0 241.274 2.961 40 30 in-vitro BFEBRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@H](O)C/C=C(\C)CC[C@@H]12 ZINC000100392377 384059155 /nfs/dbraw/zinc/05/91/55/384059155.db2.gz XQVSREKNQZKAKU-WQURXQIUSA-N 0 0 248.322 2.522 40 30 biogenic,in-vitro BFEBRN C(=N\OCCc1ccccc1)\c1cccnc1 ZINC000004577925 384069450 /nfs/dbraw/zinc/06/94/50/384069450.db2.gz JCVYFJONAJNXEU-VBKFSLOCSA-N 0 0 226.279 2.675 40 30 BFEBRN CC/C(=N\O)c1cc(Cl)cc(C)c1O ZINC000005414720 384115153 /nfs/dbraw/zinc/11/51/53/384115153.db2.gz STHURFAHMYYWFR-FMIVXFBMSA-N 0 0 213.664 2.942 40 30 BFEBRN O=CCCc1ccccc1C(F)(F)F ZINC000070739023 384136000 /nfs/dbraw/zinc/13/60/00/384136000.db2.gz ANZQTKJIALSFQK-UHFFFAOYSA-N 0 0 202.175 2.837 40 30 BFEBRN [O-]/N=C(/C=N/O)c1ccc(C2CCCC2)cc1 ZINC000005944727 384137564 /nfs/dbraw/zinc/13/75/64/384137564.db2.gz WOTKSZUJTUKMGP-NECJJZFNSA-N 0 0 232.283 2.983 40 30 BFEBRN CC(C)(C)Oc1c(C#N)c(F)ccc1[N+](=O)[O-] ZINC000097447145 384207816 /nfs/dbraw/zinc/20/78/16/384207816.db2.gz XEKTYLUSALDLIF-UHFFFAOYSA-N 0 0 238.218 2.783 40 30 BFEBRN CCCCCn1c(C#N)cc(N)c1N(CC)CC ZINC000225863973 384297894 /nfs/dbraw/zinc/29/78/94/384297894.db2.gz ZNDWUCRDZJAEBH-UHFFFAOYSA-N 0 0 248.374 2.978 40 30 BFEBRN CCCCNC(C)=C1C(=O)c2ccccc2C1=O ZINC000100402010 384445668 /nfs/dbraw/zinc/44/56/68/384445668.db2.gz LXBUPABMLWPMLX-MHWRWJLKSA-N 0 0 243.306 2.943 40 30 investigational BFEBRN N#CC(C#N)=NNc1ccc(Br)cc1 ZINC000017286701 384484105 /nfs/dbraw/zinc/48/41/05/384484105.db2.gz CIFOXOQVWXRACF-BUHFOSPRSA-N 0 0 249.071 2.949 40 30 BFEBRN O/N=C1/c2ccccc2N=C1c1ccccc1 ZINC000100369549 384638582 /nfs/dbraw/zinc/63/85/82/384638582.db2.gz UNTADALETIMKJL-PEZBUJJGSA-N 0 0 222.247 2.999 40 30 BFEBRN C/C(=C\C(=O)c1ccc(Cl)cc1)N(C)C ZINC000022126599 384736101 /nfs/dbraw/zinc/73/61/01/384736101.db2.gz AJTIACFETPAMMY-CMDGGOBGSA-N 0 0 223.703 2.988 40 30 BFEBRN O/N=C1/CCCC[C@H]1[C@@H](NO)c1ccccc1 ZINC000104285482 384817345 /nfs/dbraw/zinc/81/73/45/384817345.db2.gz RJSSJDYQRKHLLZ-XWFGAXGKSA-N 0 0 234.299 2.727 40 30 BFEBRN Cc1cc(/C=N/O)cnc1N(C)c1ccccc1 ZINC000072222292 385110898 /nfs/dbraw/zinc/11/08/98/385110898.db2.gz XZTIOYROVZBCFL-MHWRWJLKSA-N 0 0 241.294 2.966 40 30 BFEBRN C/N=C1/S/C(=C\c2ccccc2C)C(=O)N1C ZINC000408857239 385346927 /nfs/dbraw/zinc/34/69/27/385346927.db2.gz NKTOKPQDUCFLIK-KBABRGLLSA-N 0 0 246.335 2.527 40 30 BFEBRN C=CCOc1c(CC=C)cc(CO)cc1OCC ZINC000409112148 385481543 /nfs/dbraw/zinc/48/15/43/385481543.db2.gz FDIHLFPRGZUZGS-UHFFFAOYSA-N 0 0 248.322 2.871 40 30 BFEBRN CC[C@H](C)n1nc(C2CCCC2)c(C#N)c1N ZINC000225832783 386222738 /nfs/dbraw/zinc/22/27/38/386222738.db2.gz VKTTYKFKZKRQKH-VIFPVBQESA-N 0 0 232.331 2.966 40 30 BFEBRN CCCCCn1nc(C(F)(F)F)c(C#N)c1N ZINC000225836009 386223223 /nfs/dbraw/zinc/22/32/23/386223223.db2.gz RLOAFDIJYYJTAQ-UHFFFAOYSA-N 0 0 246.236 2.546 40 30 BFEBRN CC(C)C(=O)n1cc(C#N)c2ccccc21 ZINC000049815132 387069133 /nfs/dbraw/zinc/06/91/33/387069133.db2.gz SESOAUBJJSQPGS-UHFFFAOYSA-N 0 0 212.252 2.809 40 30 BFEBRN Cc1cc(C#N)c(C)n1-c1ccc([N+](=O)[O-])cc1 ZINC000223712088 387133055 /nfs/dbraw/zinc/13/30/55/387133055.db2.gz LMFVDOLYCDPJCE-UHFFFAOYSA-N 0 0 241.250 2.874 40 30 BFEBRN C=C1CCN(C(=O)OC(C)(C)C)CC1(F)F ZINC000096028463 387228942 /nfs/dbraw/zinc/22/89/42/387228942.db2.gz CBJFGYFUQNWSKI-UHFFFAOYSA-N 0 0 233.258 2.819 40 30 BFEBRN C#CC[C@@](C)(O)c1cccc(C(F)(F)F)c1 ZINC000575447618 387675400 /nfs/dbraw/zinc/67/54/00/387675400.db2.gz LTKYXOFDKAZRIE-LLVKDONJSA-N 0 0 228.213 2.936 40 30 BFEBRN COc1cc(F)c(C(F)(F)F)cc1C#N ZINC000238344847 387910388 /nfs/dbraw/zinc/91/03/88/387910388.db2.gz CIQLHQXXZSMWIG-UHFFFAOYSA-N 0 0 219.137 2.725 40 30 BFEBRN Cn1c(C#N)cc(N)c1Oc1cccc(Cl)c1 ZINC000225881508 388344696 /nfs/dbraw/zinc/34/46/96/388344696.db2.gz SBGHNJHUAZIXCN-UHFFFAOYSA-N 0 0 247.685 2.925 40 30 BFEBRN Cc1ccc(Oc2c(N)cc(C#N)n2C)cc1C ZINC000225885463 388344782 /nfs/dbraw/zinc/34/47/82/388344782.db2.gz MNEJJZFROKAONX-UHFFFAOYSA-N 0 0 241.294 2.888 40 30 BFEBRN CC1(C)OC(=O)[C@H](C#N)[C@@H]1c1ccc(Cl)cc1 ZINC000001703228 388586659 /nfs/dbraw/zinc/58/66/59/388586659.db2.gz LZFLUYJCMQZCNZ-MNOVXSKESA-N 0 0 249.697 2.899 40 30 BFEBRN N#C[C@]1(c2cccnc2)CCCCS1 ZINC000038812379 388612995 /nfs/dbraw/zinc/61/29/95/388612995.db2.gz ZQVNLVFPUYVJIO-NSHDSACASA-N 0 0 204.298 2.718 40 30 BFEBRN N#Cc1ccc(OC(F)F)cc1Br ZINC000224679855 388558280 /nfs/dbraw/zinc/55/82/80/388558280.db2.gz DEKFUJSIORNWKY-UHFFFAOYSA-N 0 0 248.026 2.922 40 30 BFEBRN N#Cc1ccc2sc(Br)nc2c1 ZINC000113987142 388679585 /nfs/dbraw/zinc/67/95/85/388679585.db2.gz BPUCPVRLVCZBJC-UHFFFAOYSA-N 0 0 239.097 2.930 40 30 BFEBRN CCOc1cc(C#N)ccc1Br ZINC000002383964 388681308 /nfs/dbraw/zinc/68/13/08/388681308.db2.gz GQIYEMYPXFLQSY-UHFFFAOYSA-N 0 0 226.073 2.719 40 30 BFEBRN N#Cc1cccc2c(Br)ccnc12 ZINC000095863264 388788922 /nfs/dbraw/zinc/78/89/22/388788922.db2.gz MQKWVLSWSZHDGR-UHFFFAOYSA-N 0 0 233.068 2.869 40 30 BFEBRN CCCn1cnc2cc(C#N)c(Cl)cc21 ZINC000225727895 388842812 /nfs/dbraw/zinc/84/28/12/388842812.db2.gz OUCOQYYHOOHQPE-UHFFFAOYSA-N 0 0 219.675 2.971 40 30 BFEBRN Cc1c2ncc(C#N)c(Cl)c2ccc1[N+](=O)[O-] ZINC000016697584 177636527 /nfs/dbraw/zinc/63/65/27/177636527.db2.gz NMMFITZGJLRGSO-UHFFFAOYSA-N 0 0 247.641 2.977 40 30 BFEBRN COc1c(Br)ccc(Cl)c1C#N ZINC000169799916 397935290 /nfs/dbraw/zinc/93/52/90/397935290.db2.gz PLIUOFWZWOWXKC-UHFFFAOYSA-N 0 0 246.491 2.983 40 30 BFEBRN C/C=C/C=N\N(C)C(=N)c1ccccc1 ZINC000033768360 322900360 /nfs/dbraw/zinc/90/03/60/322900360.db2.gz VRLMXMWOCCSAIT-JBAZUGGQSA-N 0 0 201.273 2.506 40 30 BFEBRN C#CC(=O)O[C@@H]1C[C@H](C)CC[C@H]1C(C)C ZINC000003852338 166108251 /nfs/dbraw/zinc/10/82/51/166108251.db2.gz YWLLXHWMXNPEPY-GRYCIOLGSA-N 0 0 208.301 2.624 40 30 BFEBRN C#CCOC(=O)c1ccc(C)c(-n2cccc2)c1 ZINC000226244623 166195070 /nfs/dbraw/zinc/19/50/70/166195070.db2.gz OUVVDSKVMXAVPS-UHFFFAOYSA-N 0 0 239.274 2.576 40 30 BFEBRN C(=N/N1CCCCCC1)\c1cccs1 ZINC000001574978 166229630 /nfs/dbraw/zinc/22/96/30/166229630.db2.gz FRPQKUWSXLTFKR-ZRDIBKRKSA-N 0 0 208.330 2.958 40 30 BFEBRN C(=N/OCc1ccccc1)\c1ccncc1 ZINC000001693237 166229704 /nfs/dbraw/zinc/22/97/04/166229704.db2.gz DUCOZYAQYJSURU-XNTDXEJSSA-N 0 0 212.252 2.632 40 30 BFEBRN C(=N/OCCc1ccccc1)\c1cccnc1 ZINC000001670334 166230086 /nfs/dbraw/zinc/23/00/86/166230086.db2.gz JCVYFJONAJNXEU-FOWTUZBSSA-N 0 0 226.279 2.675 40 30 BFEBRN C=CCN(Cc1ccccc1)[C@@H]1CCCC1=O ZINC000034062650 166347612 /nfs/dbraw/zinc/34/76/12/166347612.db2.gz CJSUFXJULCLPMS-CQSZACIVSA-N 0 0 229.323 2.796 40 30 BFEBRN CC(C)CCOC(=O)[C@H]1O[C@]1(C)c1ccccc1 ZINC000001734152 166872121 /nfs/dbraw/zinc/87/21/21/166872121.db2.gz OHUOMSSDXQOJAR-UKRRQHHQSA-N 0 0 248.322 2.890 40 30 BFEBRN C=C1C(=NC(=O)c2ccccc2)C=CC(=O)C1C ZINC000101028043 168080894 /nfs/dbraw/zinc/08/08/94/168080894.db2.gz BXFKJVYYGIGALO-SSZFMOIBSA-N 0 0 239.274 2.743 40 30 BFEBRN CCNc1cc(Br)ccc1C#N ZINC000039956463 170171070 /nfs/dbraw/zinc/17/10/70/170171070.db2.gz FUGIDEQDQSXQJT-UHFFFAOYSA-N 0 0 225.089 2.753 40 30 BFEBRN CCOC(=O)C/C(=C\c1ccccc1)C(C)=O ZINC000004692483 170189255 /nfs/dbraw/zinc/18/92/55/170189255.db2.gz YYKQKIPQXPEYPP-UKTHLTGXSA-N 0 0 232.279 2.612 40 30 BFEBRN CCOC(=O)N=C(C(F)(F)F)C(F)(F)F ZINC000002159462 170240776 /nfs/dbraw/zinc/24/07/76/170240776.db2.gz HRXXRHLTFHWCCM-UHFFFAOYSA-N 0 0 237.099 2.709 40 30 BFEBRN CCOC(=O)[C@@H](C#N)[C@@H]1CCC[C@H](C)CC1 ZINC000004691796 170244699 /nfs/dbraw/zinc/24/46/99/170244699.db2.gz MLKBVLYMGYYCCS-TUAOUCFPSA-N 0 0 223.316 2.906 40 30 BFEBRN CCOC(=O)[C@](C#N)(CC)C(C)=C1CC1 ZINC000005599428 170283028 /nfs/dbraw/zinc/28/30/28/170283028.db2.gz QCDDSRISLJCDRZ-LBPRGKRZSA-N 0 0 207.273 2.580 40 30 BFEBRN CCOCC(=O)[C@H](C#N)c1ccc(Cl)cc1 ZINC000001592321 170350049 /nfs/dbraw/zinc/35/00/49/170350049.db2.gz KZQHLLNKTAFEIL-LLVKDONJSA-N 0 0 237.686 2.553 40 30 BFEBRN CCOc1ccc(Cl)cc1C(=O)CC#N ZINC000084917720 170548502 /nfs/dbraw/zinc/54/85/02/170548502.db2.gz YYXPIQRCULNLBH-UHFFFAOYSA-N 0 0 223.659 2.835 40 30 BFEBRN CC[C@@]1(c2ccccc2)O[C@@H]1C(=O)OCC(C)C ZINC000001734118 171216066 /nfs/dbraw/zinc/21/60/66/171216066.db2.gz LOADONCHAMQULE-HIFRSBDPSA-N 0 0 248.322 2.890 40 30 BFEBRN CCc1nnc(/N=C/c2ccccc2O)s1 ZINC000000549555 172045378 /nfs/dbraw/zinc/04/53/78/172045378.db2.gz MSIVJLCJPGYJLI-KPKJPENVSA-N 0 0 233.296 2.557 40 30 BFEBRN CCn1c(C#N)cc(N)c1Oc1ccccc1 ZINC000225878491 172133125 /nfs/dbraw/zinc/13/31/25/172133125.db2.gz KNDICDOOIFZPLF-UHFFFAOYSA-N 0 0 227.267 2.754 40 30 BFEBRN CNC1=C(C(=O)c2ccccc2)CCC1 ZINC000004772439 173322341 /nfs/dbraw/zinc/32/23/41/173322341.db2.gz CGXGVUOGKVHKBK-UHFFFAOYSA-N 0 0 201.269 2.527 40 30 BFEBRN COC(=O)/C=C(C)/C(C)=N\c1ccccc1 ZINC000008642359 173495501 /nfs/dbraw/zinc/49/55/01/173495501.db2.gz TVNHBYXCEJTLBT-POLRJCGMSA-N 0 0 217.268 2.898 40 30 BFEBRN COc1cccc2c(C)cc(CC#N)nc12 ZINC000095096697 175299266 /nfs/dbraw/zinc/29/92/66/175299266.db2.gz BOFKGTNJQGTEAA-UHFFFAOYSA-N 0 0 212.252 2.618 40 30 BFEBRN COc1ccccc1/C=N/N1CCCCCC1 ZINC000001627402 175315284 /nfs/dbraw/zinc/31/52/84/175315284.db2.gz KJFAUMYHFWJGHH-NTCAYCPXSA-N 0 0 232.327 2.905 40 30 BFEBRN COc1ccccc1OCC1(C#N)CCC1 ZINC000085390347 175341153 /nfs/dbraw/zinc/34/11/53/175341153.db2.gz NUOLUWCQMIAORZ-UHFFFAOYSA-N 0 0 217.268 2.768 40 30 BFEBRN CSC(=S)N/N=C(/C)CC(C)C ZINC000017061800 175441351 /nfs/dbraw/zinc/44/13/51/175441351.db2.gz RCJLEQDTBCNKBB-CLFYSBASSA-N 0 0 204.364 2.646 40 30 BFEBRN C[C@@H]1CC2=C(C(=O)c3ccccc3C2=O)[C@@H](C)O1 ZINC000001592902 176057822 /nfs/dbraw/zinc/05/78/22/176057822.db2.gz IQCSFOBYTJBFFN-RKDXNWHRSA-N 0 0 242.274 2.560 40 30 BFEBRN C[C@@H]1CCCC[C@]1(C#N)NC(=O)OC(C)(C)C ZINC000096102462 176090629 /nfs/dbraw/zinc/09/06/29/176090629.db2.gz FAPCMGQEOQZPCR-ZWNOBZJWSA-N 0 0 238.331 2.984 40 30 BFEBRN C[C@H]1CC/C(=N\N(C)C)c2ccccc21 ZINC000005124574 177068123 /nfs/dbraw/zinc/06/81/23/177068123.db2.gz LOCXZNJWIVUBBA-NJERVBSYSA-N 0 0 202.301 2.850 40 30 BFEBRN C/C=C(\C)[C@](C#N)(CCC)C(=O)OCC ZINC000001600412 322810469 /nfs/dbraw/zinc/81/04/69/322810469.db2.gz VTSXSFDYXGOMAM-GCZGVDRJSA-N 0 0 209.289 2.826 40 30 BFEBRN C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)NCC)C2 ZINC000000616768 323031032 /nfs/dbraw/zinc/03/10/32/323031032.db2.gz WWKODCHKNNHTJY-GWCFXTLKSA-N 0 0 207.317 2.505 40 30 BFEBRN CN(N=O)C1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C ZINC000004266998 490042993 /nfs/dbraw/zinc/04/29/93/490042993.db2.gz XIXAPCKYCBFXNO-PELKAZGASA-N 0 0 222.288 2.509 40 30 BFEBRN CN(C)/N=C/c1ccccc1C(F)(F)F ZINC000169881525 488183701 /nfs/dbraw/zinc/18/37/01/488183701.db2.gz QEYBEIKLDISHCG-VGOFMYFVSA-N 0 0 216.206 2.601 40 30 BFEBRN C#C[C@@]1(O)CC[C@H](c2ccccc2)CC1 ZINC000239562611 518351581 /nfs/dbraw/zinc/35/15/81/518351581.db2.gz FUFMQDPEADAKMD-OKILXGFUSA-N 0 0 200.281 2.709 40 30 BFEBRN CCOc1cc(C(C)(C)C#N)ccc1C(=O)OC ZINC000044138449 520672340 /nfs/dbraw/zinc/67/23/40/520672340.db2.gz UCUDMRGGGWTXKK-UHFFFAOYSA-N 0 0 247.294 2.673 40 30 BFEBRN N#Cc1c(Cl)ncnc1Nc1cccc(F)c1 ZINC000225740383 526520261 /nfs/dbraw/zinc/52/02/61/526520261.db2.gz MLDOPGXEGQCMGT-UHFFFAOYSA-N 0 0 248.648 2.884 40 30 BFEBRN O=CCc1cccc(C(F)(F)F)c1F ZINC000079362748 527139861 /nfs/dbraw/zinc/13/98/61/527139861.db2.gz GZFJLFFCCRITHH-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN O=CCc1ccc(F)cc1C(F)(F)F ZINC000089065422 527140173 /nfs/dbraw/zinc/14/01/73/527140173.db2.gz TXBBDLDOUXSMGR-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN O=C(Nc1ccccc1)ON1CCCCC1 ZINC000255190311 527395641 /nfs/dbraw/zinc/39/56/41/527395641.db2.gz WJOGWIOGXFIRMU-UHFFFAOYSA-N 0 0 220.272 2.636 40 30 BFEBRN O/N=C(/Cc1cccc(F)c1)c1ccncc1 ZINC000228946385 527588285 /nfs/dbraw/zinc/58/82/85/527588285.db2.gz DVTUQWWAZNRVSD-SSZFMOIBSA-N 0 0 230.242 2.642 40 30 BFEBRN O=C(C(=NO)c1ccccc1)c1ccccc1 ZINC000254341277 527663253 /nfs/dbraw/zinc/66/32/53/527663253.db2.gz OLBYFEGTUWWPTR-UHFFFAOYSA-N 0 0 225.247 2.748 40 30 BFEBRN CC(C)(C#CC[C@@H]1C[C@@H]2C=C[C@H]1C2)OC[C@@H]1CO1 ZINC000005379420 534966532 /nfs/dbraw/zinc/96/65/32/534966532.db2.gz QXCQGMCSHFXREC-XGUBFFRZSA-N 0 0 246.350 2.786 40 30 BFEBRN C#Cc1ccc(F)c(OC(F)(F)F)c1F ZINC001504206441 963641039 /nfs/dbraw/zinc/64/10/39/963641039.db2.gz DAIZTTAVVQJUQC-UHFFFAOYSA-N 0 0 222.112 2.845 40 30 BFEBRN CCC/N=C1\SCC(=O)N1c1ccccc1 ZINC000001658568 978193629 /nfs/dbraw/zinc/19/36/29/978193629.db2.gz TXKYJCYKCWRQQX-SEYXRHQNSA-N 0 0 234.324 2.532 40 30 BFEBRN C=C1C(=O)O[C@@H]2[C@H]3O[C@@]3(C)CCC=C(C)CC[C@@H]12 ZINC000000517551 983110882 /nfs/dbraw/zinc/11/08/82/983110882.db2.gz KTEXNACQROZXEV-XPCVCDNBSA-N 0 0 248.322 2.762 40 30 BFEBRN Cc1cc(C)n2nc(-c3ccccc3)c(C#N)c2n1 ZINC000005793236 177933174 /nfs/dbraw/zinc/93/31/74/177933174.db2.gz GGCOHGJDOGCAEB-UHFFFAOYSA-N 0 0 248.289 2.885 40 30 BFEBRN Cc1cc(NC=CC(=O)c2ccc(F)cc2)on1 ZINC000016284064 178111099 /nfs/dbraw/zinc/11/10/99/178111099.db2.gz RATHQAOVGQSZFV-SREVYHEPSA-N 0 0 246.241 2.931 40 30 BFEBRN Cc1cc2c(Cl)c(C#N)cnc2c([N+](=O)[O-])c1 ZINC000016697575 178269840 /nfs/dbraw/zinc/26/98/40/178269840.db2.gz VSXQDYBLVGSOOW-UHFFFAOYSA-N 0 0 247.641 2.977 40 30 BFEBRN Cc1cc([N+](=O)[O-])ccc1-c1ccc(/C=N/O)o1 ZINC000020352852 178270626 /nfs/dbraw/zinc/27/06/26/178270626.db2.gz RRYXSBCITFBBIL-NTUHNPAUSA-N 0 0 246.222 2.971 40 30 BFEBRN CCCCCCCn1ccc([N+](=O)[O-])n1 ZINC000100412135 398249580 /nfs/dbraw/zinc/24/95/80/398249580.db2.gz AKFVGWUSKUSASG-UHFFFAOYSA-N 0 0 211.265 2.762 40 30 BFEBRN Cc1ccc(/N=C2/NC(=O)[C@@H](C)S2)cc1C ZINC000008412826 178359319 /nfs/dbraw/zinc/35/93/19/178359319.db2.gz NZXVNUZNPAPYPP-SECBINFHSA-N 0 0 234.324 2.542 40 30 BFEBRN N#CCC1(O)c2ccccc2-c2ccccc21 ZINC000001680207 342708549 /nfs/dbraw/zinc/70/85/49/342708549.db2.gz HVYXKITXQZKGQP-UHFFFAOYSA-N 0 0 221.259 2.817 40 30 BFEBRN CCCCCCCCOC(=O)[C@@H](C)OC(C)=O ZINC000001688353 342709213 /nfs/dbraw/zinc/70/92/13/342709213.db2.gz UMNCSZZKGJUPKA-LLVKDONJSA-N 0 0 244.331 2.842 40 30 BFEBRN CCCC/C=C(\C)[C@](C)(C#N)C(=O)OC ZINC000001716509 342710874 /nfs/dbraw/zinc/71/08/74/342710874.db2.gz OJHQJXCNQSAKQM-OANVXVOSSA-N 0 0 209.289 2.826 40 30 BFEBRN CCCCCCCCCN1CCNC1=S ZINC000001724623 342711280 /nfs/dbraw/zinc/71/12/80/342711280.db2.gz ZGMZJXKLYQLNJN-UHFFFAOYSA-N 0 0 228.405 2.927 40 30 BFEBRN CN(C)OC(=O)Nc1cccc2ccccc21 ZINC000001737120 342711887 /nfs/dbraw/zinc/71/18/87/342711887.db2.gz AMHKUUVQMWNGLI-UHFFFAOYSA-N 0 0 230.267 2.865 40 30 BFEBRN CC(=O)C[C@](F)(OC(F)(F)F)C(F)(F)F ZINC000002530915 342722963 /nfs/dbraw/zinc/72/29/63/342722963.db2.gz HBCCWHHGCKXNAB-BYPYZUCNSA-N 0 0 242.090 2.730 40 30 BFEBRN C[C@H](N)C(C#N)=NNc1ccccc1Cl ZINC000005515644 342765240 /nfs/dbraw/zinc/76/52/40/342765240.db2.gz SDTSNYVMCFDKPY-WJICIBMSSA-N 0 0 222.679 2.663 40 30 BFEBRN CCN(CC)C(=NNc1ccc(C)cc1)C(C)=O ZINC000005714898 342768921 /nfs/dbraw/zinc/76/89/21/342768921.db2.gz WPLMISYLGISRND-JQIJEIRASA-N 0 0 247.342 2.651 40 30 BFEBRN C=CCc1cc(C(=O)NCCCC)ccc1OC ZINC000408702370 342784919 /nfs/dbraw/zinc/78/49/19/342784919.db2.gz FANLLESHXHJVLX-UHFFFAOYSA-N 0 0 247.338 2.954 40 30 BFEBRN Cc1cc(Oc2ccccc2)ncc1/C=N/O ZINC000072223144 259320673 /nfs/dbraw/zinc/32/06/73/259320673.db2.gz SWGUDZZLPCOONA-OQLLNIDSSA-N 0 0 228.251 2.990 40 30 BFEBRN COc1ccc(/C=N/c2c(C)n[nH]c2C)cc1 ZINC000035933165 342810255 /nfs/dbraw/zinc/81/02/55/342810255.db2.gz LHTWMLQHNLKLCC-RIYZIHGNSA-N 0 0 229.283 2.786 40 30 BFEBRN O/N=C/c1ccc(Nc2ccccc2)nc1 ZINC000072225293 259322424 /nfs/dbraw/zinc/32/24/24/259322424.db2.gz ZBVQAMBQQPNREI-NTEUORMPSA-N 0 0 213.240 2.633 40 30 BFEBRN CC[C@H]1S/C(=N/c2ccc(C)cc2)NC1=O ZINC000011638031 342842313 /nfs/dbraw/zinc/84/23/13/342842313.db2.gz OAVAUMAALPKSMR-SNVBAGLBSA-N 0 0 234.324 2.624 40 30 BFEBRN O=[N+]([O-])c1ccc(/N=C/[C@H]2CCC=CO2)cc1 ZINC000017302673 342923192 /nfs/dbraw/zinc/92/31/92/342923192.db2.gz YVNSLTWZBTYCNC-AUWXEVLLSA-N 0 0 232.239 2.990 40 30 BFEBRN O=[N+]([O-])c1ccc(/C=N\N=C/c2ccco2)cc1 ZINC000016919145 342917265 /nfs/dbraw/zinc/91/72/65/342917265.db2.gz ZGMLBZYISUQBET-QKPPEBSVSA-N 0 0 243.222 2.641 40 30 BFEBRN CC(=O)C=C1Nc2ccc(C)c(C)c2O1 ZINC000040545990 342974719 /nfs/dbraw/zinc/97/47/19/342974719.db2.gz OQDIMQQDLHFFQA-WDZFZDKYSA-N 0 0 203.241 2.538 40 30 BFEBRN C=CC[C@@H](O)/C=C/c1ccc(OC)cc1 ZINC000083294306 259336919 /nfs/dbraw/zinc/33/69/19/259336919.db2.gz NQZFURRAMALGHE-FZKGZDJFSA-N 0 0 204.269 2.645 40 30 BFEBRN Cc1[nH]nc2c1/C(=N\O)C[C@H](c1ccccc1)C2 ZINC000013479156 343107088 /nfs/dbraw/zinc/10/70/88/343107088.db2.gz ITLUALADFBZOPF-XSKXUOKSSA-N 0 0 241.294 2.626 40 30 BFEBRN CCC/C=C(/C)[C@](C)(C#N)C(=O)OCC ZINC000001716493 168426590 /nfs/dbraw/zinc/42/65/90/168426590.db2.gz AWYSUBWNOACNNC-CUZBXDDWSA-N 0 0 209.289 2.826 40 30 BFEBRN CCOc1ccc(-c2cn(CCC#N)cn2)cc1 ZINC000013116398 346931155 /nfs/dbraw/zinc/93/11/55/346931155.db2.gz FQMGCFXFJRYSPP-UHFFFAOYSA-N 0 0 241.294 2.862 40 30 BFEBRN CCc1nc(Cl)c(C#N)c2c1CCC2 ZINC000095098098 346994071 /nfs/dbraw/zinc/99/40/71/346994071.db2.gz XBVPSDNAFHLZGB-UHFFFAOYSA-N 0 0 206.676 2.658 40 30 BFEBRN CCC1(CC)COP(=O)(OCCC#N)OC1 ZINC000001842782 168464271 /nfs/dbraw/zinc/46/42/71/168464271.db2.gz BBMLINAJZCJNQH-UHFFFAOYSA-N 0 0 247.231 2.878 40 30 BFEBRN CCCCOc1ccc(/C=N\O)cc1OC ZINC000100177815 344409585 /nfs/dbraw/zinc/40/95/85/344409585.db2.gz RECLEGUQTFXNDS-LCYFTJDESA-N 0 0 223.272 2.682 40 30 BFEBRN CC(C)Oc1cccc(-c2cc(CC#N)[nH]n2)c1 ZINC000072220390 344515084 /nfs/dbraw/zinc/51/50/84/344515084.db2.gz LTZZQKQZJAENRF-UHFFFAOYSA-N 0 0 241.294 2.930 40 30 BFEBRN O=C1c2ccccc2/C(=C\c2ccccc2)C1=O ZINC000003159445 344520883 /nfs/dbraw/zinc/52/08/83/344520883.db2.gz YOFNCPDSUQUNBQ-GXDHUFHOSA-N 0 0 234.254 2.993 40 30 BFEBRN Cc1ccc(CN=Nc2nc(C)cc(C)n2)cc1 ZINC000034378441 346254675 /nfs/dbraw/zinc/25/46/75/346254675.db2.gz CCASRPVWNMDLJA-DHDCSXOGSA-N 0 0 240.310 2.848 40 30 BFEBRN Cc1cccc(C2(C#N)CCC(=O)CC2)c1 ZINC000075622877 179051167 /nfs/dbraw/zinc/05/11/67/179051167.db2.gz RDCYDXANZMCSCF-UHFFFAOYSA-N 0 0 213.280 2.900 40 30 BFEBRN C/N=C1/S/C(=C/c2cccc(C)c2)C(=O)N1C ZINC000408930100 346348020 /nfs/dbraw/zinc/34/80/20/346348020.db2.gz SBPUSPSXKCUDNQ-ZOBWXTBZSA-N 0 0 246.335 2.527 40 30 BFEBRN CCCCCCCCC[C@](C)([NH3+])C(=O)[O-] ZINC000001652265 346462134 /nfs/dbraw/zinc/46/21/34/346462134.db2.gz AVOOJFIWCZFMNT-LBPRGKRZSA-N 0 0 215.337 2.929 40 30 BFEBRN CCCCCCCCC(=O)NCCC#N ZINC000001672181 346463457 /nfs/dbraw/zinc/46/34/57/346463457.db2.gz VYMFSMXBFHTQRD-UHFFFAOYSA-N 0 0 210.321 2.767 40 30 BFEBRN C=C1C(=O)O[C@@H]2/C=C(\C)[C@@H](O)C/C=C(\C)CC[C@@H]12 ZINC000032106796 187372352 /nfs/dbraw/zinc/37/23/52/187372352.db2.gz XQVSREKNQZKAKU-RZPRNJIHSA-N 0 0 248.322 2.522 40 30 biogenic,in-vitro BFEBRN Cc1ccccc1C1(C#N)CCC(=O)CC1 ZINC000039251582 179255484 /nfs/dbraw/zinc/25/54/84/179255484.db2.gz ALYQPOYEXMIQDZ-UHFFFAOYSA-N 0 0 213.280 2.900 40 30 BFEBRN CSc1ccc(/C=N/C(=N)SN)cc1C ZINC000017752339 187416320 /nfs/dbraw/zinc/41/63/20/187416320.db2.gz IETGXDBZDSAJMN-DNVKYALCSA-N 0 0 239.369 2.677 40 30 BFEBRN C#Cc1cc(C(F)(F)F)c(F)cc1F ZINC000238598248 191080498 /nfs/dbraw/zinc/08/04/98/191080498.db2.gz KLMANNPOOQXUHT-UHFFFAOYSA-N 0 0 206.113 2.965 40 30 BFEBRN Cc1nn(-c2ccccc2)c(Cl)c1/C=N\O ZINC000100015611 180331382 /nfs/dbraw/zinc/33/13/82/180331382.db2.gz FXCSSKUVKXTGJN-QPEQYQDCSA-N 0 0 235.674 2.642 40 30 BFEBRN Cc1sc(Br)c(C#N)c1C ZINC000084308783 180556510 /nfs/dbraw/zinc/55/65/10/180556510.db2.gz HHILCJDDEXBLQX-UHFFFAOYSA-N 0 0 216.103 2.999 40 30 BFEBRN CN(C)[C@@H](C#N)c1ccc(OC(F)(F)F)cc1 ZINC000037354786 259418705 /nfs/dbraw/zinc/41/87/05/259418705.db2.gz VFQPNRMMCAUYDH-JTQLQIEISA-N 0 0 244.216 2.711 40 30 BFEBRN Cc1n[nH]c(C)c1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000059490112 191134898 /nfs/dbraw/zinc/13/48/98/191134898.db2.gz YZMRNRVROIMPHU-NTUHNPAUSA-N 0 0 244.254 2.685 40 30 BFEBRN Cn1c(C#N)ccc1CCc1ccccc1 ZINC000226028167 180614042 /nfs/dbraw/zinc/61/40/42/180614042.db2.gz IGDSFQQUGKVONU-UHFFFAOYSA-N 0 0 210.280 2.682 40 30 BFEBRN C=CCNc1ccc(Br)cc1N ZINC000052923492 187532325 /nfs/dbraw/zinc/53/23/25/187532325.db2.gz LHSMLHRISPFENV-UHFFFAOYSA-N 0 0 227.105 2.629 40 30 BFEBRN CC(C)(O)C#CC[C@@]1(C)CC1(Cl)Cl ZINC000005530937 187536944 /nfs/dbraw/zinc/53/69/44/187536944.db2.gz WZJMDKUIEIBYNU-VIFPVBQESA-N 0 0 221.127 2.735 40 30 BFEBRN Cc1ccc(CN=Nc2ccccn2)cc1 ZINC000033395403 187766006 /nfs/dbraw/zinc/76/60/06/187766006.db2.gz XWLQKHPZFLSJLT-GDNBJRDFSA-N 0 0 211.268 2.836 40 30 BFEBRN C=CCn1c(C#N)cc(N)c1Oc1ccccc1 ZINC000225878685 187809728 /nfs/dbraw/zinc/80/97/28/187809728.db2.gz FNEZTUQOVVHKBK-UHFFFAOYSA-N 0 0 239.278 2.920 40 30 BFEBRN Cn1nc(C#C[Si](C)(C)C)cc1C1CC1 ZINC000216572645 180801168 /nfs/dbraw/zinc/80/11/68/180801168.db2.gz KCJUJJHPLDBREU-UHFFFAOYSA-N 0 0 218.376 2.526 40 30 BFEBRN S=C1N=NC(N=Cc2ccccc2)S1 ZINC000016451010 188107511 /nfs/dbraw/zinc/10/75/11/188107511.db2.gz NQTMKHUWXOYDOY-UXBLZVDNSA-N 0 0 221.310 2.577 40 30 BFEBRN C=C(C)C(=O)OC1C2CC3CC(C2)CC1C3 ZINC000055167654 188127307 /nfs/dbraw/zinc/12/73/07/188127307.db2.gz DMMOZSFQHREDHM-UHFFFAOYSA-N 0 0 220.312 2.930 40 30 BFEBRN C[C@H]1CC[C@@H]1COc1ccccc1C#N ZINC000096526439 188147840 /nfs/dbraw/zinc/14/78/40/188147840.db2.gz IKGUADOPLFWHMY-CMPLNLGQSA-N 0 0 201.269 2.983 40 30 BFEBRN COc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 ZINC000225785413 188180934 /nfs/dbraw/zinc/18/09/34/188180934.db2.gz MJLSEABXWPVMAD-UHFFFAOYSA-N 0 0 232.283 2.551 40 30 BFEBRN CC(C)Cn1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865126 188181880 /nfs/dbraw/zinc/18/18/80/188181880.db2.gz WEOSAXPFLNGLED-UHFFFAOYSA-N 0 0 246.358 2.588 40 30 BFEBRN C#Cc1cccc(CNC(=O)OC(C)(C)C)c1 ZINC000095830135 188223690 /nfs/dbraw/zinc/22/36/90/188223690.db2.gz FQHVIJVBLIHZNY-UHFFFAOYSA-N 0 0 231.295 2.693 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=CC[C@@H]12 ZINC000014620391 188225600 /nfs/dbraw/zinc/22/56/00/188225600.db2.gz AVFIYMSJDDGDBQ-QCZZGDTMSA-N 0 0 248.322 2.810 40 30 biogenic,in-vitro BFEBRN CCCCCNc1ccc(N)cc1C#N ZINC000020134939 168722955 /nfs/dbraw/zinc/72/29/55/168722955.db2.gz XBIRFJNZSOJPRQ-UHFFFAOYSA-N 0 0 203.289 2.743 40 30 BFEBRN N#CC1(c2cccs2)CCC(=O)CC1 ZINC000039251581 181031656 /nfs/dbraw/zinc/03/16/56/181031656.db2.gz ALRLCKXXSWRJQO-UHFFFAOYSA-N 0 0 205.282 2.653 40 30 BFEBRN N#CC1(COc2ccc(F)cc2)CCC1 ZINC000085390366 181028615 /nfs/dbraw/zinc/02/86/15/181028615.db2.gz VPANZJHDFRQKHK-UHFFFAOYSA-N 0 0 205.232 2.898 40 30 BFEBRN N#CC1=NN[C@@H](c2ccc(Cl)cc2)S1 ZINC000005570066 181032665 /nfs/dbraw/zinc/03/26/65/181032665.db2.gz IRKLXDHDYXUQSP-SECBINFHSA-N 0 0 223.688 2.512 40 30 BFEBRN N#CCc1cc(-c2ccc(Cl)cc2)n[nH]1 ZINC000036439015 181047072 /nfs/dbraw/zinc/04/70/72/181047072.db2.gz ZWKKHRLWUFOSPA-UHFFFAOYSA-N 0 0 217.659 2.796 40 30 BFEBRN N#CCn1c2ccccc2nc1-c1ccccn1 ZINC000040537897 181050359 /nfs/dbraw/zinc/05/03/59/181050359.db2.gz IIHTWTNYIUMJJI-UHFFFAOYSA-N 0 0 234.262 2.622 40 30 BFEBRN N#C[C@@H](c1c[nH]c2ccccc21)N1CCCC1 ZINC000019795660 181057284 /nfs/dbraw/zinc/05/72/84/181057284.db2.gz YKSGJXAQYQUFJD-AWEZNQCLSA-N 0 0 225.295 2.828 40 30 BFEBRN N#C[C@@H](C(=O)c1ccc(F)cc1)c1ccncc1 ZINC000059687253 181054088 /nfs/dbraw/zinc/05/40/88/181054088.db2.gz CLZJQEOIICYYMR-CYBMUJFWSA-N 0 0 240.237 2.711 40 30 BFEBRN N#C[C@H](NCc1ccccc1)c1ccco1 ZINC000012649909 181065575 /nfs/dbraw/zinc/06/55/75/181065575.db2.gz PLCSCHUOQPWQPN-LBPRGKRZSA-N 0 0 212.252 2.634 40 30 BFEBRN C=CCOC(=O)[C@@H](O)c1ccc(C(C)C)cc1 ZINC000005733732 188584409 /nfs/dbraw/zinc/58/44/09/188584409.db2.gz BHWVAUSRJGKMEX-ZDUSSCGKSA-N 0 0 234.295 2.573 40 30 BFEBRN N#Cc1cc(Cl)ccc1OC(F)F ZINC000078406249 181087178 /nfs/dbraw/zinc/08/71/78/181087178.db2.gz AUGTWCJVDKQPQS-UHFFFAOYSA-N 0 0 203.575 2.813 40 30 BFEBRN N#Cc1ccc(-c2ccncc2)nc1Cl ZINC000038343280 181095806 /nfs/dbraw/zinc/09/58/06/181095806.db2.gz QRWFWPXMCJLDAB-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1cc(N)ccc1NCCc1cccs1 ZINC000041020392 181089420 /nfs/dbraw/zinc/08/94/20/181089420.db2.gz SZQNAJAHCIHYDK-UHFFFAOYSA-N 0 0 243.335 2.857 40 30 BFEBRN N#Cc1ccc2ccn(Cc3cccnc3)c2c1 ZINC000020479394 181133212 /nfs/dbraw/zinc/13/32/12/181133212.db2.gz XJRWZOSSPYHJAG-UHFFFAOYSA-N 0 0 233.274 2.956 40 30 BFEBRN N#Cc1ccccc1COc1ccccc1N ZINC000004137058 181147201 /nfs/dbraw/zinc/14/72/01/181147201.db2.gz KGCCAKQBBVTXSN-UHFFFAOYSA-N 0 0 224.263 2.719 40 30 BFEBRN C=C(C)CNC(=S)N(C)Cc1ccccc1 ZINC000006262198 355364352 /nfs/dbraw/zinc/36/43/52/355364352.db2.gz PHGFFVMTJAWULA-UHFFFAOYSA-N 0 0 234.368 2.569 40 30 BFEBRN CCCCC[C@@H](O)C#C[C@@H](O)CCCCC ZINC000012419693 168745261 /nfs/dbraw/zinc/74/52/61/168745261.db2.gz GQHFRBUSENSDPM-OKILXGFUSA-N 0 0 226.360 2.872 40 30 BFEBRN CCCCCc1c(N)cc(C#N)n1CC ZINC000225851185 168747157 /nfs/dbraw/zinc/74/71/57/168747157.db2.gz KFBKMWJBDFVVJO-UHFFFAOYSA-N 0 0 205.305 2.695 40 30 BFEBRN CCCCC[C@H](O)C#C[C@@H](O)CCCCC ZINC000012419690 355839581 /nfs/dbraw/zinc/83/95/81/355839581.db2.gz GQHFRBUSENSDPM-KBPBESRZSA-N 0 0 226.360 2.872 40 30 BFEBRN N#Cc1cnccc1Oc1ccc(C=O)cc1 ZINC000685937680 538762999 /nfs/dbraw/zinc/76/29/99/538762999.db2.gz NMHGJGOYNHIXEA-UHFFFAOYSA-N 0 0 224.219 2.558 40 30 BFEBRN N#Cc1cnccc1Oc1ccccc1F ZINC000260324201 538842320 /nfs/dbraw/zinc/84/23/20/538842320.db2.gz WVZWAKDWASYZKM-UHFFFAOYSA-N 0 0 214.199 2.885 40 30 BFEBRN N#Cc1cnn(Cc2cccc3ccccc32)c1N ZINC000225848351 219875465 /nfs/dbraw/zinc/87/54/65/219875465.db2.gz FMOARKLMDRISIC-UHFFFAOYSA-N 0 0 248.289 2.538 40 30 BFEBRN N#Cc1cc2cc(Cl)cc(Cl)c2oc1=O ZINC000000265424 369376648 /nfs/dbraw/zinc/37/66/48/369376648.db2.gz GPCGEVOFWHXVPG-UHFFFAOYSA-N 0 0 240.045 2.971 40 30 BFEBRN Nc1ccc(C(=O)/C=C/c2ccccn2)cc1 ZINC000004352968 181700080 /nfs/dbraw/zinc/70/00/80/181700080.db2.gz IQLLDNFSIXBVLW-CMDGGOBGSA-N 0 0 224.263 2.560 40 30 BFEBRN N#Cc1cnc(-c2cccnc2)nc1-c1ccco1 ZINC000096310694 371460061 /nfs/dbraw/zinc/46/00/61/371460061.db2.gz XQMQUQRPNFOWIG-UHFFFAOYSA-N 0 0 248.245 2.670 40 30 BFEBRN Nc1ccccc1/C=C1/Sc2cc[nH]c2C1=O ZINC000001621761 181751789 /nfs/dbraw/zinc/75/17/89/181751789.db2.gz SAQRGAQZQZOAKX-YRNVUSSQSA-N 0 0 242.303 2.926 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@H](C)C(CCC(C)=O)=CC[C@H]12 ZINC000004098195 372137486 /nfs/dbraw/zinc/13/74/86/372137486.db2.gz AVFIYMSJDDGDBQ-CUOATXAZSA-N 0 0 248.322 2.810 40 30 biogenic,in-vitro BFEBRN CCCCOC(=O)[C@H](C#N)Cc1ccccc1 ZINC000003159546 168885572 /nfs/dbraw/zinc/88/55/72/168885572.db2.gz ZRYGZYFWJAKWQY-ZDUSSCGKSA-N 0 0 231.295 2.712 40 30 BFEBRN OCC#Cc1ccc(-c2ccccc2)cc1 ZINC000037470679 183031758 /nfs/dbraw/zinc/03/17/58/183031758.db2.gz MMSVPQJJHFFDTB-UHFFFAOYSA-N 0 0 208.260 2.697 40 30 BFEBRN CCCCn1c(C#N)cc(N)c1OC(C)(C)C ZINC000225875252 169032079 /nfs/dbraw/zinc/03/20/79/169032079.db2.gz OJKVHEGKIPZKMG-UHFFFAOYSA-N 0 0 235.331 2.919 40 30 BFEBRN CCCCn1c(C#N)cc(N)c1CC(C)C ZINC000225851881 169032167 /nfs/dbraw/zinc/03/21/67/169032167.db2.gz XGYYMVYURSYMAO-UHFFFAOYSA-N 0 0 219.332 2.941 40 30 BFEBRN CCCN(CCC#N)C(=O)c1ccc(C)cc1 ZINC000019691472 169138160 /nfs/dbraw/zinc/13/81/60/169138160.db2.gz FENBRNFZSJZNTG-UHFFFAOYSA-N 0 0 230.311 2.761 40 30 BFEBRN Oc1ccccc1/C=N\N1CCCCCC1 ZINC000017354156 183299955 /nfs/dbraw/zinc/29/99/55/183299955.db2.gz CEMKEHGRUBOXAS-KAMYIIQDSA-N 0 0 218.300 2.602 40 30 BFEBRN Oc1ccccc1NN=Cc1ccccc1 ZINC000005257607 183303429 /nfs/dbraw/zinc/30/34/29/183303429.db2.gz FMAMDZRNZSELMT-GXDHUFHOSA-N 0 0 212.252 2.838 40 30 BFEBRN CCCN1c2ccc(C)cc2[C@@H](CC#N)C1=O ZINC000218748768 169184636 /nfs/dbraw/zinc/18/46/36/169184636.db2.gz DEFKJOMREUNLMT-LLVKDONJSA-N 0 0 228.295 2.749 40 30 BFEBRN CCCOc1ccc(Cl)cc1/C=N/O ZINC000011957566 169319048 /nfs/dbraw/zinc/31/90/48/169319048.db2.gz SNQWGKJYCBRBRL-KPKJPENVSA-N 0 0 213.664 2.937 40 30 BFEBRN CCC[C@@H](C)Nc1ccc(N)cc1C#N ZINC000041020310 169371865 /nfs/dbraw/zinc/37/18/65/169371865.db2.gz DRNOKHSJTWBIRD-SECBINFHSA-N 0 0 203.289 2.741 40 30 BFEBRN CCC[C@@H](O)C(F)(F)C(F)(F)C(F)(F)F ZINC000002045669 169404588 /nfs/dbraw/zinc/40/45/88/169404588.db2.gz OTTCSFSJPPWLBV-SCSAIBSYSA-N 0 0 242.134 2.980 40 30 BFEBRN CCCn1ncc(C#C[Si](C)(C)C)c1C ZINC000203600097 169625425 /nfs/dbraw/zinc/62/54/25/169625425.db2.gz AIZWLHIMJRBHLQ-UHFFFAOYSA-N 0 0 220.392 2.830 40 30 BFEBRN CCC/C=C(\C)[C@](C)(C#N)C(=O)OCC ZINC000001716492 383929107 /nfs/dbraw/zinc/92/91/07/383929107.db2.gz AWYSUBWNOACNNC-OANVXVOSSA-N 0 0 209.289 2.826 40 30 BFEBRN CCCCOC(=O)[C@@]1(C)O[C@H]1c1ccccc1 ZINC000001734144 383933094 /nfs/dbraw/zinc/93/30/94/383933094.db2.gz BUSAPNYJIMUSIH-JSGCOSHPSA-N 0 0 234.295 2.860 40 30 BFEBRN CC(C)CCOC(=O)[C@@H]1O[C@]1(C)c1ccccc1 ZINC000001734151 383933884 /nfs/dbraw/zinc/93/38/84/383933884.db2.gz OHUOMSSDXQOJAR-DZGCQCFKSA-N 0 0 248.322 2.890 40 30 BFEBRN CC(C)C[C@@H](C#N)NC(=O)OCc1ccccc1 ZINC000002243523 383955916 /nfs/dbraw/zinc/95/59/16/383955916.db2.gz NUAFACVILYYUDG-ZDUSSCGKSA-N 0 0 246.310 2.851 40 30 BFEBRN O=C(/C=C/Sc1ncccn1)c1ccccc1 ZINC000002389202 383961935 /nfs/dbraw/zinc/96/19/35/383961935.db2.gz SMGIFEXFJHJCLJ-JXMROGBWSA-N 0 0 242.303 2.965 40 30 BFEBRN C/C=C\C(=O)Sc1ccc([N+](=O)[O-])cc1 ZINC000004900264 384088634 /nfs/dbraw/zinc/08/86/34/384088634.db2.gz WYWNXUFYGRSAFX-IHWYPQMZSA-N 0 0 223.253 2.790 40 30 BFEBRN C(=N\OCc1ccccc1)\c1ccccn1 ZINC000004577904 384068685 /nfs/dbraw/zinc/06/86/85/384068685.db2.gz OFVXRRHDUXNKLS-GDNBJRDFSA-N 0 0 212.252 2.632 40 30 BFEBRN Cc1cccc(/C=N/N=C\c2cccc(C)n2)n1 ZINC000004758513 384080150 /nfs/dbraw/zinc/08/01/50/384080150.db2.gz VSJRZCZUEFIXFC-CKOAPEAFSA-N 0 0 238.294 2.546 40 30 BFEBRN CSC(=S)N=NC(C)Cc1ccccn1 ZINC000005498571 384119136 /nfs/dbraw/zinc/11/91/36/384119136.db2.gz WUSIBFMGQLGUPZ-WQLSENKSSA-N 0 0 239.369 2.649 40 30 BFEBRN O/N=C/c1ccc(OCc2ccccc2)cc1O ZINC000005603354 384120588 /nfs/dbraw/zinc/12/05/88/384120588.db2.gz WFPFGZUSSLFFPB-OQLLNIDSSA-N 0 0 243.262 2.779 40 30 BFEBRN COc1c(C#N)c(F)ccc1C(F)(F)F ZINC000097447215 384208012 /nfs/dbraw/zinc/20/80/12/384208012.db2.gz MFKNWSGMIWAEPF-UHFFFAOYSA-N 0 0 219.137 2.725 40 30 BFEBRN O/N=C1\[C@H](Nc2ccccc2F)[C@@H]2CC[C@H]1C2 ZINC000100964883 384365200 /nfs/dbraw/zinc/36/52/00/384365200.db2.gz HNZBAOWVOAPRDX-LHHMSCMUSA-N 0 0 234.274 2.866 40 30 BFEBRN O/N=C1/[C@H]2CC[C@H](C2)[C@@H]1Nc1ccccc1F ZINC000100964889 384365893 /nfs/dbraw/zinc/36/58/93/384365893.db2.gz HNZBAOWVOAPRDX-LSQNGYKFSA-N 0 0 234.274 2.866 40 30 BFEBRN COC(=O)c1cc(Cl)c(C#N)c(Cl)c1 ZINC000045919861 384413699 /nfs/dbraw/zinc/41/36/99/384413699.db2.gz SJDGKDIRXLWIPJ-UHFFFAOYSA-N 0 0 230.050 2.652 40 30 BFEBRN COc1c(C)cc(Br)cc1CC#N ZINC000098211540 384604691 /nfs/dbraw/zinc/60/46/91/384604691.db2.gz LZDZYCKLNXMPBY-UHFFFAOYSA-N 0 0 240.100 2.832 40 30 BFEBRN Cc1cc(C=O)c(C)n1-c1ccc(CC#N)cc1 ZINC000051601635 384674389 /nfs/dbraw/zinc/67/43/89/384674389.db2.gz DOUJVRDZLCTEKG-UHFFFAOYSA-N 0 0 238.290 2.973 40 30 BFEBRN FCC(F)(C(F)(F)F)C(F)(F)F ZINC000100502989 384645771 /nfs/dbraw/zinc/64/57/71/384645771.db2.gz AEOMQYQJVGBXEE-UHFFFAOYSA-N 0 0 202.044 2.789 40 30 BFEBRN Cl/N=C1\C=C/C(=N/Cl)C(Cl)=C1 ZINC000104224615 384813166 /nfs/dbraw/zinc/81/31/66/384813166.db2.gz IIGYYCVYWIGCPW-UTCXXODYSA-N 0 0 209.463 2.869 40 30 BFEBRN N#Cc1cnn(C[C@@H]2C[C@@H]2c2ccccc2)c1 ZINC000095093966 384907468 /nfs/dbraw/zinc/90/74/68/384907468.db2.gz BVSIYCHIUJLXPR-UONOGXRCSA-N 0 0 223.279 2.558 40 30 BFEBRN C=C1CC/C=C(/CO)C(=O)C[C@@H]2[C@@H]1CC2(C)C ZINC000013483054 384928455 /nfs/dbraw/zinc/92/84/55/384928455.db2.gz GVUHIWDAWNDBKR-RLLAQXBXSA-N 0 0 234.339 2.877 40 30 biogenic,in-vitro BFEBRN O/N=C/c1ccc(N2CCc3ccccc32)nc1 ZINC000072225801 385125813 /nfs/dbraw/zinc/12/58/13/385125813.db2.gz KACYDCFYPRILGD-MHWRWJLKSA-N 0 0 239.278 2.584 40 30 BFEBRN CC(C)(C)c1ccc(COC[C@H]2CO2)cc1 ZINC000095096166 385187142 /nfs/dbraw/zinc/18/71/42/385187142.db2.gz YEKXBSNYZMOLEH-ZDUSSCGKSA-N 0 0 220.312 2.900 40 30 BFEBRN C#CCn1cc(-c2ccccc2Cl)cn1 ZINC000085391478 385156216 /nfs/dbraw/zinc/15/62/16/385156216.db2.gz UQZOYKQDVKRKSG-UHFFFAOYSA-N 0 0 216.671 2.837 40 30 BFEBRN Cc1cc(C(=O)CC#N)c(C)n1C(C)C ZINC000085396850 385161323 /nfs/dbraw/zinc/16/13/23/385161323.db2.gz OTYKOBNISIRRMV-UHFFFAOYSA-N 0 0 204.273 2.782 40 30 BFEBRN CCOc1ccc(NC(=O)C(C)(C)C)c(C#N)c1 ZINC000225785448 385163745 /nfs/dbraw/zinc/16/37/45/385163745.db2.gz UXIOVLAIKFQHDZ-UHFFFAOYSA-N 0 0 246.310 2.942 40 30 BFEBRN CC(C)c1nc(Cl)c(C#N)c2c1COCC2 ZINC000096509697 385242779 /nfs/dbraw/zinc/24/27/79/385242779.db2.gz RDRXULFONLLSGI-UHFFFAOYSA-N 0 0 236.702 2.803 40 30 BFEBRN C=CCOc1c(Cl)csc1C(=O)OC ZINC000096510944 385249354 /nfs/dbraw/zinc/24/93/54/385249354.db2.gz BJZBDPNDCIGWIX-UHFFFAOYSA-N 0 0 232.688 2.753 40 30 BFEBRN CC(C)c1c(C#N)c(Cl)nc2c1C[N@H+](C)CC2 ZINC000096511125 385250270 /nfs/dbraw/zinc/25/02/70/385250270.db2.gz ZHGJEIVTXYWXLG-UHFFFAOYSA-N 0 0 249.745 2.718 40 30 BFEBRN C[C@@H]1CC[C@@H]1COc1ccccc1C#N ZINC000096526437 385279915 /nfs/dbraw/zinc/27/99/15/385279915.db2.gz IKGUADOPLFWHMY-ZYHUDNBSSA-N 0 0 201.269 2.983 40 30 BFEBRN N#CCOc1c(Cl)cc(C=O)cc1Cl ZINC000408857104 385346813 /nfs/dbraw/zinc/34/68/13/385346813.db2.gz MVZJGEBEJGAPEY-UHFFFAOYSA-N 0 0 230.050 2.708 40 30 BFEBRN C=CCOc1c(Cl)cc(CO)cc1OCC ZINC000409119598 385484809 /nfs/dbraw/zinc/48/48/09/385484809.db2.gz SWZAPNVNWNMTAP-UHFFFAOYSA-N 0 0 242.702 2.796 40 30 BFEBRN Cc1oc(/N=C/c2ccc[nH]2)c(C#N)c1C ZINC000409139406 385490778 /nfs/dbraw/zinc/49/07/78/385490778.db2.gz DGSZKPMVJNTNCF-VIZOYTHASA-N 0 0 213.240 2.847 40 30 BFEBRN O=C[C@@H]1C[C@@H]1c1ccccc1Br ZINC000075422307 385493282 /nfs/dbraw/zinc/49/32/82/385493282.db2.gz QPUOVWMSNKRPBF-CBAPKCEASA-N 0 0 225.085 2.752 40 30 BFEBRN CCOc1cc(Cl)c(C#N)cc1OC ZINC000218294626 385928097 /nfs/dbraw/zinc/92/80/97/385928097.db2.gz XIMAAZSGCGPZDW-UHFFFAOYSA-N 0 0 211.648 2.619 40 30 BFEBRN CC(C)N1CC[C@@H](C=O)c2ccccc21 ZINC000217550442 385879539 /nfs/dbraw/zinc/87/95/39/385879539.db2.gz XJOPDFSBBDOCBZ-NSHDSACASA-N 0 0 203.285 2.588 40 30 BFEBRN O=C[C@@H]1CCN(CC2CC2)c2ccccc21 ZINC000217550618 385879975 /nfs/dbraw/zinc/87/99/75/385879975.db2.gz SICNGCLFBUCVGB-LBPRGKRZSA-N 0 0 215.296 2.589 40 30 BFEBRN CCC(=O)N1c2ccccc2[C@@H](C=O)C[C@H]1C ZINC000217550122 385880511 /nfs/dbraw/zinc/88/05/11/385880511.db2.gz ZZGHAKREAKNEIN-GHMZBOCLSA-N 0 0 231.295 2.504 40 30 BFEBRN C[C@@]12C[C@H]3C[C@@H](C1)C[C@](C(/C=N/O)=N/O)(C3)C2 ZINC000217401315 385883166 /nfs/dbraw/zinc/88/31/66/385883166.db2.gz SRKGMMGPXWMXFH-OKGOBXPMSA-N 0 0 236.315 2.883 40 30 BFEBRN N#CCCCc1nc2cc(F)ccc2[nH]1 ZINC000225294794 386183432 /nfs/dbraw/zinc/18/34/32/386183432.db2.gz KDRYXJXEXVLUOF-UHFFFAOYSA-N 0 0 203.220 2.548 40 30 BFEBRN C=CC[C@@H]1c2cc(OC)ccc2CCC1=O ZINC000090528769 386243481 /nfs/dbraw/zinc/24/34/81/386243481.db2.gz ALHTVPCDRIWPFX-GFCCVEGCSA-N 0 0 216.280 2.870 40 30 BFEBRN C=CCOc1cccc(NC(=S)NC2CC2)c1 ZINC000063790960 386572940 /nfs/dbraw/zinc/57/29/40/386572940.db2.gz QODUYBLABNHUTB-UHFFFAOYSA-N 0 0 248.351 2.700 40 30 BFEBRN N#CCCCOc1ccc(F)c(F)c1F ZINC000095733855 387002233 /nfs/dbraw/zinc/00/22/33/387002233.db2.gz BKWDMNGJSGCWOI-UHFFFAOYSA-N 0 0 215.174 2.786 40 30 BFEBRN N#Cc1cc(C=O)ccc1OCC1CCCC1 ZINC000575421954 387030584 /nfs/dbraw/zinc/03/05/84/387030584.db2.gz DGCBXHOFSXMCHW-UHFFFAOYSA-N 0 0 229.279 2.940 40 30 BFEBRN CC(C)CSc1nc(C2CC2)nc(N)c1C#N ZINC000223700744 387122481 /nfs/dbraw/zinc/12/24/81/387122481.db2.gz DUTBFNFFXGUGQF-UHFFFAOYSA-N 0 0 248.355 2.556 40 30 BFEBRN CCOc1c(Cl)cc(C#N)cc1[N+](=O)[O-] ZINC000216942900 387727143 /nfs/dbraw/zinc/72/71/43/387727143.db2.gz GSESYQFJEGDMKD-UHFFFAOYSA-N 0 0 226.619 2.519 40 30 BFEBRN Cc1ccc(Sc2c(N)cc(C#N)n2C)cc1 ZINC000225888124 388344663 /nfs/dbraw/zinc/34/46/63/388344663.db2.gz AXSMKMKWTLELQF-UHFFFAOYSA-N 0 0 243.335 2.939 40 30 BFEBRN CC(C)c1cc(C#C[Si](C)(C)C)nn1C ZINC000216572568 388357567 /nfs/dbraw/zinc/35/75/67/388357567.db2.gz SXMOWEFQQUGEHT-UHFFFAOYSA-N 0 0 220.392 2.772 40 30 BFEBRN CCC[C@H](C)Nc1ccc(N)cc1C#N ZINC000041020313 388431086 /nfs/dbraw/zinc/43/10/86/388431086.db2.gz DRNOKHSJTWBIRD-VIFPVBQESA-N 0 0 203.289 2.741 40 30 BFEBRN CC1(C)OC(=O)[C@H](C#N)[C@H]1c1ccc(Cl)cc1 ZINC000001703230 388586860 /nfs/dbraw/zinc/58/68/60/388586860.db2.gz LZFLUYJCMQZCNZ-GHMZBOCLSA-N 0 0 249.697 2.899 40 30 BFEBRN O=[N+]([O-])c1ccccc1/C=N/c1ccccn1 ZINC000101670252 388574539 /nfs/dbraw/zinc/57/45/39/388574539.db2.gz FJJSFXAAPJZFHE-NTEUORMPSA-N 0 0 227.223 2.740 40 30 BFEBRN CCCCOc1ccc(OC)cc1C#N ZINC000225287850 388641366 /nfs/dbraw/zinc/64/13/66/388641366.db2.gz KBPWQATVVXCUCB-UHFFFAOYSA-N 0 0 205.257 2.746 40 30 BFEBRN CCc1c2c(nc(SCC#N)c1C#N)CCC2 ZINC000095117465 388759336 /nfs/dbraw/zinc/75/93/36/388759336.db2.gz IPOSCSAAQBSIHG-UHFFFAOYSA-N 0 0 243.335 2.620 40 30 BFEBRN CCCOc1cc(Cl)c(C#N)cc1[N+](=O)[O-] ZINC000225726886 388843103 /nfs/dbraw/zinc/84/31/03/388843103.db2.gz FQIRBQOKYAUDMI-UHFFFAOYSA-N 0 0 240.646 2.909 40 30 BFEBRN CC(C)c1nn(Cc2ccccc2)c(N)c1C#N ZINC000225838397 388847859 /nfs/dbraw/zinc/84/78/59/388847859.db2.gz ZIQFPMZSCZJMJI-UHFFFAOYSA-N 0 0 240.310 2.509 40 30 BFEBRN CCCn1c(C#N)cc(N)c1N1CCCCCC1 ZINC000225872367 388848118 /nfs/dbraw/zinc/84/81/18/388848118.db2.gz VGWNYLLIJUVRJO-UHFFFAOYSA-N 0 0 246.358 2.732 40 30 BFEBRN C[C@@H]1CCCCN1c1ccc(N)cc1C#N ZINC000020135184 132213061 /nfs/dbraw/zinc/21/30/61/132213061.db2.gz IHQYMXMXICGDSF-SNVBAGLBSA-N 0 0 215.300 2.519 40 30 BFEBRN Cc1csc(N=NC(C)c2ccccc2O)n1 ZINC000101392880 397769668 /nfs/dbraw/zinc/76/96/68/397769668.db2.gz FYGMHCQWIFBIIC-NTEUORMPSA-N 0 0 247.323 2.993 40 30 BFEBRN Cc1nc(N=NC(C)c2cccnc2)sc1C ZINC000409054442 487568444 /nfs/dbraw/zinc/56/84/44/487568444.db2.gz GEKOMNPMDVRLPG-OQLLNIDSSA-N 0 0 246.339 2.991 40 30 BFEBRN C#CCNC(=O)Nc1ccc(C(C)C)cc1 ZINC000006359016 166181261 /nfs/dbraw/zinc/18/12/61/166181261.db2.gz RCFAJUDYBTVURT-UHFFFAOYSA-N 0 0 216.284 2.565 40 30 BFEBRN C#CCOC(=O)Cc1cccc2ccccc21 ZINC000001689232 166195139 /nfs/dbraw/zinc/19/51/39/166195139.db2.gz WCIUBICGXUKIJP-UHFFFAOYSA-N 0 0 224.259 2.559 40 30 BFEBRN C#CCOc1cc(Cl)c(C=O)cc1OCC ZINC000225277331 166197647 /nfs/dbraw/zinc/19/76/47/166197647.db2.gz MSNCOHJRZXVDQL-UHFFFAOYSA-N 0 0 238.670 2.563 40 30 BFEBRN C(=N/N1CCCCC1)\c1ccc2c(c1)CCC2 ZINC000006473238 166229647 /nfs/dbraw/zinc/22/96/47/166229647.db2.gz FNOORQYQLPKKLV-FOWTUZBSSA-N 0 0 228.339 2.995 40 30 BFEBRN C=CCN1C(=O)CS/C1=N\c1ccc(C)cc1 ZINC000028627933 166351035 /nfs/dbraw/zinc/35/10/35/166351035.db2.gz BMEDRBOCYDEALJ-YPKPFQOOSA-N 0 0 246.335 2.744 40 30 BFEBRN C=CCNC(=O)CCc1ccc(C)c(C)c1 ZINC000225450091 166365615 /nfs/dbraw/zinc/36/56/15/166365615.db2.gz HVVLVIDWCRTSEJ-UHFFFAOYSA-N 0 0 217.312 2.538 40 30 BFEBRN C=CCNC(=O)COc1cc(C)ccc1C(C)C ZINC000005542657 166370607 /nfs/dbraw/zinc/37/06/07/166370607.db2.gz OPPCEWGMIKDKGM-UHFFFAOYSA-N 0 0 247.338 2.799 40 30 BFEBRN CC(C)(C)C1=CC(=O)[C@@](C#N)(C(C)(C)C)C1=O ZINC000001763074 166540629 /nfs/dbraw/zinc/54/06/29/166540629.db2.gz YVGKZQRYZABJGL-CQSZACIVSA-N 0 0 233.311 2.667 40 30 BFEBRN CC(C)CN1c2ccccc2[C@@H](CC#N)C1=O ZINC000218748275 166964574 /nfs/dbraw/zinc/96/45/74/166964574.db2.gz LKHFOYOPNNCNEH-GFCCVEGCSA-N 0 0 228.295 2.686 40 30 BFEBRN CC1(C)CC(=O)C(=O)C1c1ccccc1 ZINC000021995550 167882605 /nfs/dbraw/zinc/88/26/05/167882605.db2.gz FLLXXAPWAWSMBT-UHFFFAOYSA-N 0 0 202.253 2.955 40 30 BFEBRN CC1(C)CC(=O)C2=C(C1)O[C@@]1(O)CCC[C@@H]2C1 ZINC000004267343 167882773 /nfs/dbraw/zinc/88/27/73/167882773.db2.gz TYKCPDBFHSJHCV-OTYXRUKQSA-N 0 0 236.311 2.539 40 30 BFEBRN CC1=C/C(=N/c2ccc(N(C)C)cc2)C=CC1=O ZINC000100487204 168089146 /nfs/dbraw/zinc/08/91/46/168089146.db2.gz TVFVEJDBKZLTOQ-DTQAZKPQSA-N 0 0 240.306 2.910 40 30 BFEBRN CC1=NOC(=O)/C1=C/C=C/c1ccccc1 ZINC000017160079 168136581 /nfs/dbraw/zinc/13/65/81/168136581.db2.gz JHDGLWZMXLLMLW-LRELXJSQSA-N 0 0 213.236 2.559 40 30 BFEBRN CCOC(=O)/C(=C/c1ccc(C)cc1)C(C)=O ZINC000001625091 170180443 /nfs/dbraw/zinc/18/04/43/170180443.db2.gz DJAQTUIQHBGIGC-UKTHLTGXSA-N 0 0 232.279 2.531 40 30 BFEBRN CC[C@@]1(c2ccccc2)O[C@H]1C(=O)OCC(C)C ZINC000001734120 171216713 /nfs/dbraw/zinc/21/67/13/171216713.db2.gz LOADONCHAMQULE-ZFWWWQNUSA-N 0 0 248.322 2.890 40 30 BFEBRN CCn1c(C#N)cc(N)c1Cc1cccc(C)c1 ZINC000225851255 172133387 /nfs/dbraw/zinc/13/33/87/172133387.db2.gz JUIUBUADLVAAPI-UHFFFAOYSA-N 0 0 239.322 2.861 40 30 BFEBRN CCn1ccc(/C=C2\Cc3ccccc3C2=O)n1 ZINC000166641013 172200333 /nfs/dbraw/zinc/20/03/33/172200333.db2.gz NZGMJNFLXOCPDK-ZRDIBKRKSA-N 0 0 238.290 2.725 40 30 BFEBRN COc1ccc(/C=N/c2nc(C)cc(C)n2)cc1 ZINC000003020444 175049298 /nfs/dbraw/zinc/04/92/98/175049298.db2.gz BVDAQVUNEOWRNK-OQLLNIDSSA-N 0 0 241.294 2.853 40 30 BFEBRN COc1ccc(Nc2ccc(N)cc2C#N)cc1 ZINC000020135115 175156108 /nfs/dbraw/zinc/15/61/08/175156108.db2.gz LLCHZXZOKSPAFB-UHFFFAOYSA-N 0 0 239.278 2.893 40 30 BFEBRN COc1ccc([C@H]2C[C@H]2/C(C)=N\O)cc1 ZINC000005382199 175197788 /nfs/dbraw/zinc/19/77/88/175197788.db2.gz ZGVGXXXPBAOTHH-WJOSTPCTSA-N 0 0 205.257 2.649 40 30 BFEBRN COc1ccc2nc(Cl)c(/C=N\O)cc2c1 ZINC000003369593 175228385 /nfs/dbraw/zinc/22/83/85/175228385.db2.gz OEUJWQZDVAFKIL-MLPAPPSSSA-N 0 0 236.658 2.705 40 30 BFEBRN C[C@H]1CCCC[C@@]1(C#N)NC(=O)OC(C)(C)C ZINC000096102461 177084233 /nfs/dbraw/zinc/08/42/33/177084233.db2.gz FAPCMGQEOQZPCR-GWCFXTLKSA-N 0 0 238.331 2.984 40 30 BFEBRN C[C@H]1CCc2nc(SCC#N)c(C#N)cc2C1 ZINC000039326316 177209875 /nfs/dbraw/zinc/20/98/75/177209875.db2.gz GLSJWZPAOVMJBJ-VIFPVBQESA-N 0 0 243.335 2.694 40 30 BFEBRN CC(C)n1c(C#N)cc(N)c1N1CCC[C@H](C)C1 ZINC000260825920 323128530 /nfs/dbraw/zinc/12/85/30/323128530.db2.gz RXOQOVUYIRCYDS-NSHDSACASA-N 0 0 246.358 2.759 40 30 BFEBRN N#CCC(=O)c1c(O)ccc2ccccc21 ZINC000199557835 526442852 /nfs/dbraw/zinc/44/28/52/526442852.db2.gz VMUBOEZVIPMRHC-UHFFFAOYSA-N 0 0 211.220 2.642 40 30 BFEBRN Cc1nc(C#CC(C)(C)O)c2ccccc2c1C ZINC000225747825 526631829 /nfs/dbraw/zinc/63/18/29/526631829.db2.gz CRXNIGMVYURWQV-UHFFFAOYSA-N 0 0 239.318 2.974 40 30 BFEBRN Cn1nc(OCC(C)(C)C)c2ccc(C#N)cc21 ZINC000225773070 527557259 /nfs/dbraw/zinc/55/72/59/527557259.db2.gz ZTUZUYIIKRGSAK-UHFFFAOYSA-N 0 0 243.310 2.870 40 30 BFEBRN N#Cc1ccc2c(c1)[C@@H]1CCC=S1(=O)N2 ZINC001503350606 988661211 /nfs/dbraw/zinc/66/12/11/988661211.db2.gz DODDSMNPOPGJFY-XHDPSFHLSA-N 0 0 218.281 2.506 40 30 BFEBRN N#CCNC=CC(=O)c1ccc2ccccc2c1 ZINC000016545735 259307721 /nfs/dbraw/zinc/30/77/21/259307721.db2.gz IAQHCWZWXTYXOK-CLFYSBASSA-N 0 0 236.274 2.649 40 30 BFEBRN Cc1ccc(-c2ccnc3c(C#N)cnn32)cc1 ZINC000002786996 178327390 /nfs/dbraw/zinc/32/73/90/178327390.db2.gz JXLMWAUAYCYCHG-UHFFFAOYSA-N 0 0 234.262 2.576 40 30 BFEBRN O=C1C=CC(=O)c2cc(Cl)c(Cl)cc21 ZINC000001726276 342711478 /nfs/dbraw/zinc/71/14/78/342711478.db2.gz WHCHEHXXUJTVHP-UHFFFAOYSA-N 0 0 227.046 2.929 40 30 BFEBRN CC[C@]1(c2ccccc2)O[C@H]1C(=O)OCC(C)C ZINC000001734119 342711783 /nfs/dbraw/zinc/71/17/83/342711783.db2.gz LOADONCHAMQULE-DZGCQCFKSA-N 0 0 248.322 2.890 40 30 BFEBRN O=S1(=O)OC2(CCCCC2)c2ccccc21 ZINC000001872801 342713244 /nfs/dbraw/zinc/71/32/44/342713244.db2.gz FWLHSILHPJXBEN-UHFFFAOYSA-N 0 0 238.308 2.565 40 30 BFEBRN Nc1ccccc1C=[NH+][N-]c1ccccc1 ZINC000004558956 342749035 /nfs/dbraw/zinc/74/90/35/342749035.db2.gz LCPNCBSCOIMOBC-GDNBJRDFSA-N 0 0 211.268 2.715 40 30 BFEBRN C[C@H](N/C=C\C(=O)C(F)(F)F)c1ccccc1 ZINC000002561298 342724312 /nfs/dbraw/zinc/72/43/12/342724312.db2.gz FVGVHYUYESBBLJ-FUOZMLNRSA-N 0 0 243.228 2.982 40 30 BFEBRN C=CC[C@H](OC(C)=O)c1ccc2c(c1)OCO2 ZINC000005432008 342763800 /nfs/dbraw/zinc/76/38/00/342763800.db2.gz SEPMDINTZXVARF-NSHDSACASA-N 0 0 234.251 2.596 40 30 BFEBRN Cc1c2c(n3c4ccccc4nc3c1C#N)NCC2 ZINC000005503847 342764924 /nfs/dbraw/zinc/76/49/24/342764924.db2.gz OAICRPUTUZUKJY-UHFFFAOYSA-N 0 0 248.289 2.636 40 30 BFEBRN CCCN(CCC)c1ncc(/C=N/O)cc1C ZINC000072222238 259320855 /nfs/dbraw/zinc/32/08/55/259320855.db2.gz MXOGDSFVALMKJH-XNTDXEJSSA-N 0 0 235.331 2.825 40 30 BFEBRN Cc1nc(N2CCCCCC2)ccc1/C=N/O ZINC000072224561 259322036 /nfs/dbraw/zinc/32/20/36/259322036.db2.gz FKGMZRBCXDQGIY-GXDHUFHOSA-N 0 0 233.315 2.579 40 30 BFEBRN Cc1nc(NCc2ccccc2)ccc1/C=N/O ZINC000072224400 259322196 /nfs/dbraw/zinc/32/21/96/259322196.db2.gz UDPUJNXZDFRXQL-MHWRWJLKSA-N 0 0 241.294 2.810 40 30 BFEBRN O=C1C(=Cc2ccco2)C(=O)[C@H]2CCCC[C@H]12 ZINC000012402957 342851619 /nfs/dbraw/zinc/85/16/19/342851619.db2.gz IVEWSCQJZRUAHP-QWRGUYRKSA-N 0 0 230.263 2.621 40 30 BFEBRN C[C@@H]1C[C@H](C=O)c2ccccc2N1C(=O)C1CC1 ZINC000217549321 398321792 /nfs/dbraw/zinc/32/17/92/398321792.db2.gz AHDPIFMVEJIYBV-ZYHUDNBSSA-N 0 0 243.306 2.504 40 30 BFEBRN CCCC/N=C\C(Cl)(Cl)C(=O)OCC ZINC000104259830 398324111 /nfs/dbraw/zinc/32/41/11/398324111.db2.gz XMRKEKYCPSNAPK-GHXNOFRVSA-N 0 0 240.130 2.594 40 30 BFEBRN OCc1ccccc1/N=C\c1ccccc1O ZINC000104260205 398324229 /nfs/dbraw/zinc/32/42/29/398324229.db2.gz KGPJDFCGZWTJAP-DHDCSXOGSA-N 0 0 227.263 2.635 40 30 BFEBRN O=[N+]([O-])c1ccc(C=NNc2ccccc2)o1 ZINC000017313377 342923492 /nfs/dbraw/zinc/92/34/92/342923492.db2.gz HUZCMQIIFYRKFJ-WQLSENKSSA-N 0 0 231.211 2.634 40 30 BFEBRN O=C1CCCC2=Nc3ccccc3N=CC12 ZINC000016958091 342917838 /nfs/dbraw/zinc/91/78/38/342917838.db2.gz HPHJJMGCDXAARC-UHFFFAOYSA-N 0 0 212.252 2.822 40 30 BFEBRN CN(C)c1ccc2c(c1)/C(=N/O)c1ccccc1-2 ZINC000017020171 342919434 /nfs/dbraw/zinc/91/94/34/342919434.db2.gz ZLZAYJVZMQRCQQ-FOCLMDBBSA-N 0 0 238.290 2.960 40 30 BFEBRN CCCC/C(C)=N\NC(=S)SC ZINC000017061335 342920154 /nfs/dbraw/zinc/92/01/54/342920154.db2.gz BYFAQMCIAGQPEC-CLFYSBASSA-N 0 0 204.364 2.790 40 30 BFEBRN Nc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000018044948 342931032 /nfs/dbraw/zinc/93/10/32/342931032.db2.gz OOKWLKHNHWCWLL-OQLLNIDSSA-N 0 0 241.250 2.928 40 30 BFEBRN N#Cc1ccc2c(cnn2Cc2ccccc2)c1 ZINC000072482114 259333395 /nfs/dbraw/zinc/33/33/95/259333395.db2.gz KPUOASXDQNSWLF-UHFFFAOYSA-N 0 0 233.274 2.956 40 30 BFEBRN Cc1cc(C)nc(N=NCc2ccsc2)n1 ZINC000006672211 349686649 /nfs/dbraw/zinc/68/66/49/349686649.db2.gz MIBCUYUFCSSYSS-WUXMJOGZSA-N 0 0 232.312 2.601 40 30 BFEBRN Cc1cnc2ccc3c(nc(N=[N+]=[N-])n3C)c2n1 ZINC000022049532 343037576 /nfs/dbraw/zinc/03/75/76/343037576.db2.gz BHRZXQKNDINQJI-UHFFFAOYSA-N 0 0 239.242 2.767 40 30 in-vitro BFEBRN Nc1cccc(/C=C\C(=O)c2cccnc2)c1 ZINC000025664303 343093565 /nfs/dbraw/zinc/09/35/65/343093565.db2.gz COJAKGKKRFRPLP-SREVYHEPSA-N 0 0 224.263 2.560 40 30 BFEBRN CCC/C(=N/OC(=O)NC)c1ccccc1 ZINC000017422040 168426458 /nfs/dbraw/zinc/42/64/58/168426458.db2.gz RWXYDCWXVLRNEF-KAMYIIQDSA-N 0 0 220.272 2.547 40 30 BFEBRN CC(=CC(=O)c1cccnc1)Nc1ccncc1 ZINC000032100659 343229537 /nfs/dbraw/zinc/22/95/37/343229537.db2.gz RFYORYVTFKTMOU-PKNBQFBNSA-N 0 0 239.278 2.675 40 30 BFEBRN CC(C)(C)OC(=O)Nc1ccc(CC=O)cc1 ZINC000035569502 343297963 /nfs/dbraw/zinc/29/79/63/343297963.db2.gz LAWNSYWKHNZIBE-UHFFFAOYSA-N 0 0 235.283 2.775 40 30 BFEBRN Clc1ccc(N=NCc2ccccc2)nn1 ZINC000006222632 344358002 /nfs/dbraw/zinc/35/80/02/344358002.db2.gz FQBCKWYSLBKCTR-MDWZMJQESA-N 0 0 232.674 2.576 40 30 BFEBRN CCCOc1cccc(-c2cc(CC#N)[nH]n2)c1 ZINC000072220391 344515007 /nfs/dbraw/zinc/51/50/07/344515007.db2.gz GCKBQEMPVFWNKQ-UHFFFAOYSA-N 0 0 241.294 2.932 40 30 BFEBRN CC1(C)/C(=N/O)[C@]2(Br)CC[C@H]1C2 ZINC000085385395 344526461 /nfs/dbraw/zinc/52/64/61/344526461.db2.gz PCCIVERFSVHDBB-ZQBJRUARSA-N 0 0 232.121 2.790 40 30 BFEBRN OCc1ccc(C#Cc2ccccc2)cc1 ZINC000141676416 345849352 /nfs/dbraw/zinc/84/93/52/345849352.db2.gz LLAXRYBKRTYKLH-UHFFFAOYSA-N 0 0 208.260 2.579 40 30 BFEBRN Cc1ccc(NN=C(C#N)C(N)=S)c(C)c1 ZINC000008829236 346307093 /nfs/dbraw/zinc/30/70/93/346307093.db2.gz LBIBVRVLWYKSPV-XNTDXEJSSA-N 0 0 232.312 2.502 40 30 BFEBRN CCCCC[C@@H](C)[C@H](C#N)C(=O)OCC ZINC000001600457 346458809 /nfs/dbraw/zinc/45/88/09/346458809.db2.gz BDUQYHZTGKUVOF-MNOVXSKESA-N 0 0 211.305 2.906 40 30 BFEBRN CC(C)(C)NC=CC(=O)c1ccccc1 ZINC000004262706 346596563 /nfs/dbraw/zinc/59/65/63/346596563.db2.gz MFDFLJKVRTWQKJ-KTKRTIGZSA-N 0 0 203.285 2.771 40 30 BFEBRN O/N=C1\[C@H]2CC[C@H](C2)[C@@H]1N1CCc2ccccc21 ZINC000005673238 346629620 /nfs/dbraw/zinc/62/96/20/346629620.db2.gz DDKRBZOPNHMSEE-JGYDMSKGSA-N 0 0 242.322 2.678 40 30 BFEBRN Cc1ccccc1Oc1c(N)cc(C#N)n1C ZINC000225879083 179313716 /nfs/dbraw/zinc/31/37/16/179313716.db2.gz YMICXKKMGNPINF-UHFFFAOYSA-N 0 0 227.267 2.580 40 30 BFEBRN CC(=O)C=C1Nc2cc(C)cc(C)c2O1 ZINC000040545924 187393471 /nfs/dbraw/zinc/39/34/71/187393471.db2.gz FXINMUQXHQAZNH-WDZFZDKYSA-N 0 0 203.241 2.538 40 30 BFEBRN C=C1CN=C(Nc2ccc(F)cc2F)S1 ZINC000001644593 187409024 /nfs/dbraw/zinc/40/90/24/187409024.db2.gz LNWPMACBZBNWTA-UHFFFAOYSA-N 0 0 226.251 2.993 40 30 BFEBRN Cc1[nH]c(=S)c(C#N)c2c1CC[C@H](C)C2 ZINC000095117581 180028545 /nfs/dbraw/zinc/02/85/45/180028545.db2.gz CHXFSOCZJLOTGB-ZETCQYMHSA-N 0 0 218.325 2.675 40 30 BFEBRN Cc1nc(SCC#N)c(C#N)c2c1CCCC2 ZINC000005336632 180029112 /nfs/dbraw/zinc/02/91/12/180029112.db2.gz QMKJFQWNEIJNAT-UHFFFAOYSA-N 0 0 243.335 2.756 40 30 BFEBRN CCCCC/C(=N\OCc1ccccc1)C(N)=O ZINC000005048428 168631266 /nfs/dbraw/zinc/63/12/66/168631266.db2.gz FNVBOWTZTLJJKT-DTQAZKPQSA-N 0 0 248.326 2.625 40 30 BFEBRN N#CC1(c2cncc(C(F)(F)F)c2)CC1 ZINC000095094263 350655345 /nfs/dbraw/zinc/65/53/45/350655345.db2.gz XGKRRIAYKMPDLX-UHFFFAOYSA-N 0 0 212.174 2.656 40 30 BFEBRN C=C(c1ccccc1)[C@@H](C)C(=O)OCC ZINC000005064363 187537356 /nfs/dbraw/zinc/53/73/56/187537356.db2.gz XTHJALYHLDJHSB-LLVKDONJSA-N 0 0 204.269 2.899 40 30 BFEBRN CC(C)(C)c1ccc(/C=N/N2CCOCC2)cc1 ZINC000016323049 187761781 /nfs/dbraw/zinc/76/17/81/187761781.db2.gz SPXCKYHOADMQEW-FOWTUZBSSA-N 0 0 246.354 2.650 40 30 BFEBRN C#CCOc1cccc(C(F)(F)F)c1 ZINC000034307655 188060577 /nfs/dbraw/zinc/06/05/77/188060577.db2.gz AJDWOYCSPDTSAJ-UHFFFAOYSA-N 0 0 200.159 2.717 40 30 BFEBRN N#CC[C@@H](C(=O)c1cccnc1)c1ccccc1 ZINC000001731968 188100383 /nfs/dbraw/zinc/10/03/83/188100383.db2.gz RMPSWTOARDWNGI-CQSZACIVSA-N 0 0 236.274 2.962 40 30 BFEBRN COc1ccc(S/C(=N/C#N)SC)cc1 ZINC000004290439 188101623 /nfs/dbraw/zinc/10/16/23/188101623.db2.gz WBSGUYYVNOJHJF-ZRDIBKRKSA-N 0 0 238.337 2.987 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)C(/C=C/C(C)=O)=CC[C@@H]12 ZINC000005763834 188103388 /nfs/dbraw/zinc/10/33/88/188103388.db2.gz RBRPTFMVULVGIC-FLIMZDJFSA-N 0 0 246.306 2.586 40 30 BFEBRN FC(F)(Cl)[C@@](F)(Cl)C[C@H]1CO1 ZINC000001681828 180877468 /nfs/dbraw/zinc/87/74/68/180877468.db2.gz SWHAYLLTYQCEPK-IUYQGCFVSA-N 0 0 208.994 2.512 40 30 BFEBRN CC(=O)c1cc(C#N)cn1Cc1ccccc1 ZINC000078404439 188136678 /nfs/dbraw/zinc/13/66/78/188136678.db2.gz FREWRCRXVAJDJF-UHFFFAOYSA-N 0 0 224.263 2.611 40 30 BFEBRN C=CCn1nc(C2CCCCC2)c(C#N)c1N ZINC000225836857 188155572 /nfs/dbraw/zinc/15/55/72/188155572.db2.gz VELWZSUKFNTWJO-UHFFFAOYSA-N 0 0 230.315 2.571 40 30 BFEBRN C=C(C)Cc1c(O)ccc2ccc(=O)oc21 ZINC000003851797 188160477 /nfs/dbraw/zinc/16/04/77/188160477.db2.gz AGBDCAVWZDTBKU-UHFFFAOYSA-N 0 0 216.236 2.617 40 30 BFEBRN CC(=[NH+][N-]c1ccccc1)c1sc(N)nc1C ZINC000016887158 188170568 /nfs/dbraw/zinc/17/05/68/188170568.db2.gz ZSDLCRQRCMVDBG-OQLLNIDSSA-N 0 0 246.339 2.870 40 30 BFEBRN CCc1ccc(C#N)n1-c1nc(C)cs1 ZINC000225302965 188180046 /nfs/dbraw/zinc/18/00/46/188180046.db2.gz HKFZRDKXNYULOB-UHFFFAOYSA-N 0 0 217.297 2.676 40 30 BFEBRN Clc1ccc(C#Cc2ccccc2)nn1 ZINC000039268045 188215472 /nfs/dbraw/zinc/21/54/72/188215472.db2.gz DIBCAIZIEJRAJQ-UHFFFAOYSA-N 0 0 214.655 2.530 40 30 BFEBRN C=CC[C@@H](COCc1ccccc1)OC ZINC000044138540 188216415 /nfs/dbraw/zinc/21/64/15/188216415.db2.gz WGBXJLGIERQJAK-ZDUSSCGKSA-N 0 0 206.285 2.794 40 30 BFEBRN CC(C)n1cc(C#C[Si](C)(C)C)cn1 ZINC000203600072 188231873 /nfs/dbraw/zinc/23/18/73/188231873.db2.gz MDRWALABZUFQOT-UHFFFAOYSA-N 0 0 206.365 2.693 40 30 BFEBRN CCCn1cc(C#C[Si](C)(C)C)c(C)n1 ZINC000203600089 188232058 /nfs/dbraw/zinc/23/20/58/188232058.db2.gz HPKMAYYHTXMIHC-UHFFFAOYSA-N 0 0 220.392 2.830 40 30 BFEBRN N#Cc1ccc2ncc(C#N)c(Cl)c2c1 ZINC000016697609 188225298 /nfs/dbraw/zinc/22/52/98/188225298.db2.gz MPGCNALVMOFARU-UHFFFAOYSA-N 0 0 213.627 2.632 40 30 BFEBRN C=C(C)CNC(=S)Nc1ccccc1F ZINC000006262239 188225512 /nfs/dbraw/zinc/22/55/12/188225512.db2.gz VHDYRKUYHLXXEK-UHFFFAOYSA-N 0 0 224.304 2.688 40 30 BFEBRN C=C(C)[C@H]1CC[C@]2(C)CCC(=O)C[C@]2(O)C1 ZINC000001657055 188226392 /nfs/dbraw/zinc/22/63/92/188226392.db2.gz IPKALXMMEORCDC-IACUBPJLSA-N 0 0 222.328 2.853 40 30 BFEBRN C=C1C(=O)O[C@@H]2[C@H]3O[C@]3(C)CC/C=C(\C)CC[C@H]12 ZINC000059860223 353513490 /nfs/dbraw/zinc/51/34/90/353513490.db2.gz KTEXNACQROZXEV-CMFZEQLMSA-N 0 0 248.322 2.762 40 30 in-vitro BFEBRN C=CCNC(=O)[C@@]12CC[C@@H](C1)C(C)(C)C2=C ZINC000072242865 166386221 /nfs/dbraw/zinc/38/62/21/166386221.db2.gz HIXCMJQKRMGHHF-FZMZJTMJSA-N 0 0 219.328 2.671 40 30 BFEBRN N#CC1(NC(=O)c2ccccc2F)CCCCC1 ZINC000012357033 181030318 /nfs/dbraw/zinc/03/03/18/181030318.db2.gz KDQQMEAEIKFPLQ-UHFFFAOYSA-N 0 0 246.285 2.782 40 30 BFEBRN N#CC(C#N)=NNc1ccc(Br)cc1 ZINC000095935144 181026551 /nfs/dbraw/zinc/02/65/51/181026551.db2.gz CIFOXOQVWXRACF-YPKPFQOOSA-N 0 0 249.071 2.949 40 30 BFEBRN N#CC1(COc2ccc(C=O)cc2)CCC1 ZINC000085390377 181028863 /nfs/dbraw/zinc/02/88/63/181028863.db2.gz SGPIPBACFCAQCF-UHFFFAOYSA-N 0 0 215.252 2.572 40 30 BFEBRN N#C[C@@H](C(=O)c1ccccn1)c1ccccc1 ZINC000003844311 181054034 /nfs/dbraw/zinc/05/40/34/181054034.db2.gz HJIUXGYRVYCLHJ-GFCCVEGCSA-N 0 0 222.247 2.572 40 30 BFEBRN N#C[C@H](CO)Cc1ccc(Cl)cc1Cl ZINC000063064085 181064079 /nfs/dbraw/zinc/06/40/79/181064079.db2.gz FXWCQQUIMLZRFS-SSDOTTSWSA-N 0 0 230.094 2.668 40 30 BFEBRN N#C[C@H](CN1CCCCC1)c1ccccc1 ZINC000003633608 181064124 /nfs/dbraw/zinc/06/41/24/181064124.db2.gz XAAVYEVTYRGXRW-CQSZACIVSA-N 0 0 214.312 2.780 40 30 BFEBRN N#Cc1c(N)c2ccccc2nc1C(F)(F)F ZINC000019625000 181072961 /nfs/dbraw/zinc/07/29/61/181072961.db2.gz LTGGXSIEQZYFMC-UHFFFAOYSA-N 0 0 237.184 2.707 40 30 BFEBRN N#Cc1c(Cl)nccc1-c1cccnc1 ZINC000049815900 181072979 /nfs/dbraw/zinc/07/29/79/181072979.db2.gz PBCWDGVRFPQCDI-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#C[C@H]1C[C@@H]2C[C@H]1[C@@H]1N=NN(c3ccccc3)[C@@H]21 ZINC000004705770 181070740 /nfs/dbraw/zinc/07/07/40/181070740.db2.gz YUFTVWIQXATJBM-SFYZRTLMSA-N 0 0 238.294 2.791 40 30 BFEBRN N#Cc1ccc(-c2ccccc2)c(C#N)c1N ZINC000016492899 181094750 /nfs/dbraw/zinc/09/47/50/181094750.db2.gz GSCWNBLPRUNQKT-UHFFFAOYSA-N 0 0 219.247 2.679 40 30 BFEBRN N#Cc1ccc(NC2CCCC2)c([N+](=O)[O-])c1 ZINC000016384380 181119043 /nfs/dbraw/zinc/11/90/43/181119043.db2.gz OQXWPXBZLVIFOI-UHFFFAOYSA-N 0 0 231.255 2.821 40 30 BFEBRN N#Cc1cccc2c1OC(F)(F)C(F)(F)O2 ZINC000098210906 181144294 /nfs/dbraw/zinc/14/42/94/181144294.db2.gz VCINTZZVZJZSJY-UHFFFAOYSA-N 0 0 233.120 2.515 40 30 BFEBRN N#Cc1ccccc1-c1ccnc(Cl)n1 ZINC000038580174 181144387 /nfs/dbraw/zinc/14/43/87/181144387.db2.gz AXKQKQJMDJTJJB-UHFFFAOYSA-N 0 0 215.643 2.669 40 30 BFEBRN N#Cc1ccccc1NC(=O)/C=C/c1ccco1 ZINC000000568648 181148335 /nfs/dbraw/zinc/14/83/35/181148335.db2.gz VBWGOZLVSDRYTG-BQYQJAHWSA-N 0 0 238.246 2.803 40 30 BFEBRN N#Cc1cccnc1SCc1ccccn1 ZINC000030831839 181154217 /nfs/dbraw/zinc/15/42/17/181154217.db2.gz CEHRBAYRNCEODZ-UHFFFAOYSA-N 0 0 227.292 2.641 40 30 BFEBRN N#Cc1cn(C(=O)c2cccnc2)c2ccccc12 ZINC000049835096 181161154 /nfs/dbraw/zinc/16/11/54/181161154.db2.gz OBHGEAQOBYRZCY-UHFFFAOYSA-N 0 0 247.257 2.596 40 30 BFEBRN NC(=NOCc1ccccc1)c1ccccc1 ZINC000004293437 181182156 /nfs/dbraw/zinc/18/21/56/181182156.db2.gz JFHLJPZWYARSIE-UHFFFAOYSA-N 0 0 226.279 2.524 40 30 BFEBRN Cc1ccc(C#C[C@@](C)(O)C(C)(C)C)cn1 ZINC000013144566 355847266 /nfs/dbraw/zinc/84/72/66/355847266.db2.gz CJVPITOXSQRPMF-CQSZACIVSA-N 0 0 217.312 2.539 40 30 BFEBRN C=C(Cl)CNc1ccccc1C(=O)OC ZINC000001561340 355907103 /nfs/dbraw/zinc/90/71/03/355907103.db2.gz NSRRGDLQZIAMAJ-UHFFFAOYSA-N 0 0 225.675 2.638 40 30 BFEBRN C#Cc1ccccc1Oc1ccncc1C#N ZINC000685937301 538759201 /nfs/dbraw/zinc/75/92/01/538759201.db2.gz GLQDWHLWICNWSW-UHFFFAOYSA-N 0 0 220.231 2.727 40 30 BFEBRN CC(=O)c1ccccc1Oc1ccncc1C#N ZINC000685937693 538763414 /nfs/dbraw/zinc/76/34/14/538763414.db2.gz OKOVTVUORGRHEK-UHFFFAOYSA-N 0 0 238.246 2.948 40 30 BFEBRN Cc1cc(C#N)cc([N+](=O)[O-])c1Br ZINC000035569498 358001388 /nfs/dbraw/zinc/00/13/88/358001388.db2.gz WPMLWHKJFXJJKS-UHFFFAOYSA-N 0 0 241.044 2.537 40 30 BFEBRN CSc1cc(C)c(C#N)c(SC)n1 ZINC000006484661 359404306 /nfs/dbraw/zinc/40/43/06/359404306.db2.gz UNGAITDJQLXIHF-UHFFFAOYSA-N 0 0 210.327 2.706 40 30 BFEBRN C=C1C(=O)O[C@@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@H]12 ZINC000044582882 368332047 /nfs/dbraw/zinc/33/20/47/368332047.db2.gz KTEXNACQROZXEV-ZLLVIQJMSA-N 0 0 248.322 2.762 40 30 BFEBRN CC(C)(C)C(=O)C=CNCc1ccccc1 ZINC000211762464 368415442 /nfs/dbraw/zinc/41/54/42/368415442.db2.gz GSSIBBHMAKMBEH-MDZDMXLPSA-N 0 0 217.312 2.905 40 30 BFEBRN Cc1ccc2cc(CCC#N)cnc2c1N ZINC000256054571 370638086 /nfs/dbraw/zinc/63/80/86/370638086.db2.gz WWALVTONNXEUSI-UHFFFAOYSA-N 0 0 211.268 2.582 40 30 BFEBRN N#Cc1ccc(Cl)c(-c2cccc(=O)[nH]2)c1 ZINC000096311965 371459122 /nfs/dbraw/zinc/45/91/22/371459122.db2.gz WSEUGABYOVMUBL-UHFFFAOYSA-N 0 0 230.654 2.567 40 30 BFEBRN CC(C)c1ncc(C#N)c(-c2ccco2)n1 ZINC000096310690 371460083 /nfs/dbraw/zinc/46/00/83/371460083.db2.gz JNRVXPNVJHVXIL-UHFFFAOYSA-N 0 0 213.240 2.732 40 30 BFEBRN O=C(/C=C/c1cccnc1)/C=C\c1cccnc1 ZINC000013146925 181849866 /nfs/dbraw/zinc/84/98/66/181849866.db2.gz UWILVEPRHIRCJK-CGXWXWIYSA-N 0 0 236.274 2.772 40 30 BFEBRN O=C(NO)c1cccc2c(Cl)cccc12 ZINC000226289622 182280541 /nfs/dbraw/zinc/28/05/41/182280541.db2.gz CWXBCAQKOKJDQV-UHFFFAOYSA-N 0 0 221.643 2.612 40 30 BFEBRN O=C1c2ccccc2O/C1=C/c1ccco1 ZINC000017314851 182711505 /nfs/dbraw/zinc/71/15/05/182711505.db2.gz YHQBGGPEHALTKN-XYOKQWHBSA-N 0 0 212.204 2.896 40 30 BFEBRN O=C1O[C@]2(O[C@@H]2c2ccccc2)c2ccccc21 ZINC000001633147 182837675 /nfs/dbraw/zinc/83/76/75/182837675.db2.gz YQDYZPHMROBRNT-UKRRQHHQSA-N 0 0 238.242 2.781 40 30 BFEBRN O=C1[C@@H](c2ccccc2Cl)[C@H]2CC=C[C@@H]2N1O ZINC000004962591 182838216 /nfs/dbraw/zinc/83/82/16/182838216.db2.gz BVCMTZOEWVSYCE-DLOVCJGASA-N 0 0 249.697 2.600 40 30 BFEBRN O[C@H](C/N=C/c1ccccc1)c1ccccc1 ZINC000000298100 183218111 /nfs/dbraw/zinc/21/81/11/183218111.db2.gz UMUCAPZOOJAILZ-YLQKULKDSA-N 0 0 225.291 2.839 40 30 BFEBRN CCS/C=C/C#CC1(O)CCCCC1 ZINC000004892372 170624749 /nfs/dbraw/zinc/62/47/49/170624749.db2.gz OHTVGUBQPBRFRZ-YRNVUSSQSA-N 0 0 210.342 2.952 40 30 BFEBRN [O-]c1ccc([S+]2CCCCCC2)cc1 ZINC000004976417 183279033 /nfs/dbraw/zinc/27/90/33/183279033.db2.gz QRCUKVHNRQRGGR-UHFFFAOYSA-O 0 0 209.334 2.943 40 30 BFEBRN Oc1cccc(C=NNc2ccccc2)c1 ZINC000041212860 183287323 /nfs/dbraw/zinc/28/73/23/183287323.db2.gz PAVUWDJBOUTYBW-GXDHUFHOSA-N 0 0 212.252 2.838 40 30 BFEBRN CCCn1c(C#N)cc(N)c1OC(C)(C)C ZINC000225875204 169611633 /nfs/dbraw/zinc/61/16/33/169611633.db2.gz DRTUHZWMYWSBAA-UHFFFAOYSA-N 0 0 221.304 2.529 40 30 BFEBRN C/C(=N/O)c1ccccc1Br ZINC000000333806 383856650 /nfs/dbraw/zinc/85/66/50/383856650.db2.gz DPLPRQURUMMJQY-POHAHGRESA-N 0 0 214.062 2.647 40 30 BFEBRN COc1ccc([C@@H](C#N)c2ccc(N)cc2)cc1 ZINC000001597904 383908867 /nfs/dbraw/zinc/90/88/67/383908867.db2.gz ZBOSPCBMOVMROW-HNNXBMFYSA-N 0 0 238.290 2.933 40 30 BFEBRN C=CC[C@](C#N)(C(=O)OCC)/C(C)=C/C ZINC000001717292 383929217 /nfs/dbraw/zinc/92/92/17/383929217.db2.gz GDDASZVCTRBTHO-GCZGVDRJSA-N 0 0 207.273 2.602 40 30 BFEBRN C=CCOc1ccc(-n2cccc2C=O)cc1 ZINC000008702363 383930649 /nfs/dbraw/zinc/93/06/49/383930649.db2.gz XXPNOXAVSGWAJL-UHFFFAOYSA-N 0 0 227.263 2.855 40 30 BFEBRN CC(=O)ON=C1c2ccccc2-c2ccccc21 ZINC000001730705 383931989 /nfs/dbraw/zinc/93/19/89/383931989.db2.gz DQOITARARXXHJP-UHFFFAOYSA-N 0 0 237.258 2.983 40 30 BFEBRN CC(=O)C(=CNc1c(C)cccc1C)C(C)=O ZINC000004235447 384050228 /nfs/dbraw/zinc/05/02/28/384050228.db2.gz SXCWIMZAHYVVHO-UHFFFAOYSA-N 0 0 231.295 2.777 40 30 BFEBRN CCC(CC)CN=Nc1ccc([N+](=O)[O-])cn1 ZINC000005138733 384100346 /nfs/dbraw/zinc/10/03/46/384100346.db2.gz ADDXFCCKFSVDLB-NTUHNPAUSA-N 0 0 236.275 2.824 40 30 BFEBRN Cc1ccc(C)c(/N=C2/NC(=O)[C@@H](C)S2)c1 ZINC000005375612 384111082 /nfs/dbraw/zinc/11/10/82/384111082.db2.gz NITXIIQQGSQGNP-SECBINFHSA-N 0 0 234.324 2.542 40 30 BFEBRN C=CCc1cc(C(=O)NC(C)C)ccc1OC ZINC000408705278 384173398 /nfs/dbraw/zinc/17/33/98/384173398.db2.gz BBNWTXUZLODDIZ-UHFFFAOYSA-N 0 0 233.311 2.562 40 30 BFEBRN CCCCNC(=S)Nc1ccc(CC#N)cc1 ZINC000007369100 384178974 /nfs/dbraw/zinc/17/89/74/384178974.db2.gz VYUOOGJVDSCASS-UHFFFAOYSA-N 0 0 247.367 2.839 40 30 BFEBRN O=C(C=C([O-])c1ccccc1)c1ccncc1 ZINC000103712999 384374639 /nfs/dbraw/zinc/37/46/39/384374639.db2.gz WOAPIKXUBWRALE-UVTDQMKNSA-N 0 0 225.247 2.863 40 30 BFEBRN CO/N=C1/C=C(C#Cc2cccc(C)n2)CCC1 ZINC000013981546 384381090 /nfs/dbraw/zinc/38/10/90/384381090.db2.gz CNNZLFXCUQLKOB-BMRADRMJSA-N 0 0 240.306 2.854 40 30 in-vitro BFEBRN O=C(/C=C/c1cccnc1)/C=C/c1cccnc1 ZINC000015894745 384444937 /nfs/dbraw/zinc/44/49/37/384444937.db2.gz UWILVEPRHIRCJK-KQQUZDAGSA-N 0 0 236.274 2.772 40 30 BFEBRN Cc1ccc(CCC=O)c(Br)c1 ZINC000071533012 384452090 /nfs/dbraw/zinc/45/20/90/384452090.db2.gz QFQHSCMKNYWNMP-UHFFFAOYSA-N 0 0 227.101 2.889 40 30 BFEBRN CC(=O)Nc1c(Cl)cc(C#N)cc1Cl ZINC000016123966 384453536 /nfs/dbraw/zinc/45/35/36/384453536.db2.gz OGBMKMYVARFJGF-UHFFFAOYSA-N 0 0 229.066 2.823 40 30 BFEBRN N#CCc1csc(Cc2ccccc2)n1 ZINC000001670695 384430931 /nfs/dbraw/zinc/43/09/31/384430931.db2.gz FNLCLORKYLQWGJ-UHFFFAOYSA-N 0 0 214.293 2.800 40 30 BFEBRN O/N=C1\CCC[C@@H]1C[C@@H]1CCC/C1=N\O ZINC000015767574 384442578 /nfs/dbraw/zinc/44/25/78/384442578.db2.gz JUXFUPRYYBKRHQ-YMZJAYRBSA-N 0 0 210.277 2.637 40 30 BFEBRN CC/C=C(/C)[C@](C#N)(CC)C(=O)OCC ZINC000016925378 384473398 /nfs/dbraw/zinc/47/33/98/384473398.db2.gz WGRSGSSXYRCXSF-VPUINMBXSA-N 0 0 209.289 2.826 40 30 BFEBRN N#C[C@@H](c1ccco1)N1CCc2ccccc2C1 ZINC000041280218 384500544 /nfs/dbraw/zinc/50/05/44/384500544.db2.gz TWCKZNALWZQEPQ-AWEZNQCLSA-N 0 0 238.290 2.903 40 30 BFEBRN CC(=O)O/N=C/c1ccc(-c2ccc(F)cc2)o1 ZINC000085346663 384519009 /nfs/dbraw/zinc/51/90/09/384519009.db2.gz XFELDUDUUUMRAJ-OVCLIPMQSA-N 0 0 247.225 2.983 40 30 BFEBRN Cc1cc(Br)cc(CC#N)c1 ZINC000097442026 384523271 /nfs/dbraw/zinc/52/32/71/384523271.db2.gz ACTDHAVSXUXSGE-UHFFFAOYSA-N 0 0 210.074 2.824 40 30 BFEBRN CCCCCn1c(Cl)c(N)cc1C#N ZINC000225889968 384549115 /nfs/dbraw/zinc/54/91/15/384549115.db2.gz HQEYYRYQHATECB-UHFFFAOYSA-N 0 0 211.696 2.786 40 30 BFEBRN Cc1ccc(Cn2c(C#N)cc(N)c2Cl)cc1 ZINC000225890175 384549446 /nfs/dbraw/zinc/54/94/46/384549446.db2.gz NGMNAZLVMZHLHK-UHFFFAOYSA-N 0 0 245.713 2.952 40 30 BFEBRN N#CCC(=O)c1ccc(F)c(OC(F)(F)F)c1 ZINC000098210918 384605045 /nfs/dbraw/zinc/60/50/45/384605045.db2.gz OXAGLGKDVWKLHS-UHFFFAOYSA-N 0 0 247.147 2.821 40 30 BFEBRN O/N=C1/CCC=CCC[C@@H]1Sc1ncccn1 ZINC000100964712 384658171 /nfs/dbraw/zinc/65/81/71/384658171.db2.gz HUHCAQVIYDUETR-PQVUFOGCSA-N 0 0 249.339 2.898 40 30 BFEBRN C#CCOc1c(C=O)cc(Cl)cc1OCC ZINC000225274570 384832923 /nfs/dbraw/zinc/83/29/23/384832923.db2.gz VYORMGSIDFISQM-UHFFFAOYSA-N 0 0 238.670 2.563 40 30 BFEBRN CC(C)(C)c1ccc(COC[C@@H]2CO2)cc1 ZINC000095096165 385188063 /nfs/dbraw/zinc/18/80/63/385188063.db2.gz YEKXBSNYZMOLEH-CYBMUJFWSA-N 0 0 220.312 2.900 40 30 BFEBRN N#Cc1ccc(OC(F)F)c(Br)c1 ZINC000085397030 385160896 /nfs/dbraw/zinc/16/08/96/385160896.db2.gz CDHJVHKIZPOEIF-UHFFFAOYSA-N 0 0 248.026 2.922 40 30 BFEBRN C=CCOc1ccc(C(=O)NC(C)(C)C)cc1 ZINC000008073560 385232774 /nfs/dbraw/zinc/23/27/74/385232774.db2.gz WJDJWDYYWDDNEL-UHFFFAOYSA-N 0 0 233.311 2.780 40 30 BFEBRN CCCn1nc(C2CCCCC2)c(C#N)c1N ZINC000225830507 385241551 /nfs/dbraw/zinc/24/15/51/385241551.db2.gz KDSGOVDDTZJCNJ-UHFFFAOYSA-N 0 0 232.331 2.795 40 30 BFEBRN C=CCSc1cc(O)c(C(=O)OC)s1 ZINC000096510936 385249620 /nfs/dbraw/zinc/24/96/20/385249620.db2.gz ZDWJNWOXUOSICX-UHFFFAOYSA-N 0 0 230.310 2.518 40 30 BFEBRN CSc1nc(N)c(C#N)c(C2CCCCC2)n1 ZINC000225894755 385485502 /nfs/dbraw/zinc/48/55/02/385485502.db2.gz GJCDELYWTKUUGI-UHFFFAOYSA-N 0 0 248.355 2.700 40 30 BFEBRN CC[C@@H](C)n1c(C#N)cc(N)c1OC(C)C ZINC000225874759 386223888 /nfs/dbraw/zinc/22/38/88/386223888.db2.gz AUYSUCCXZKQWNO-SECBINFHSA-N 0 0 221.304 2.700 40 30 BFEBRN O=[N+]([O-])c1ccc(Cl)c(/C(Cl)=N/O)c1 ZINC000226099398 386235361 /nfs/dbraw/zinc/23/53/61/386235361.db2.gz JRMPJFJMJDZURY-YFHOEESVSA-N 0 0 235.026 2.623 40 30 BFEBRN C=CCc1ccccc1N[C@@H](C)C(=O)OCC ZINC000001575947 386640654 /nfs/dbraw/zinc/64/06/54/386640654.db2.gz RNBKSEPMCDCHAT-NSHDSACASA-N 0 0 233.311 2.779 40 30 BFEBRN C#Cc1c(F)cc(Br)cc1F ZINC000097436584 386644069 /nfs/dbraw/zinc/64/40/69/386644069.db2.gz QBIALFGNFKGIKH-UHFFFAOYSA-N 0 0 217.012 2.709 40 30 BFEBRN C[C@@H]1OC2=C(C(=O)c3ccccc3C2=O)C1(C)C ZINC000001615747 386613815 /nfs/dbraw/zinc/61/38/15/386613815.db2.gz XWPLFOWMVZGBOX-QMMMGPOBSA-N 0 0 242.274 2.765 40 30 BFEBRN C=CC[C@H](O)c1cc(F)c(F)c(OC)c1 ZINC000095731574 387003651 /nfs/dbraw/zinc/00/36/51/387003651.db2.gz GNAPIFPQQNPQLG-VIFPVBQESA-N 0 0 214.211 2.583 40 30 BFEBRN COC(=O)CC[C@H](C#N)c1cccc(Cl)c1 ZINC000575436636 387117644 /nfs/dbraw/zinc/11/76/44/387117644.db2.gz MDGRHEYEJDWBIF-SNVBAGLBSA-N 0 0 237.686 2.900 40 30 BFEBRN Cc1ccc([N+](=O)[O-])cc1-n1cccc1C#N ZINC000223739223 387181769 /nfs/dbraw/zinc/18/17/69/387181769.db2.gz MSRVOXABRNTZQS-UHFFFAOYSA-N 0 0 227.223 2.566 40 30 BFEBRN O=C(/C=C/c1ccc(-c2ccc(F)cc2)o1)NO ZINC000226290620 387349853 /nfs/dbraw/zinc/34/98/53/387349853.db2.gz RHRSOCPOSSXIQZ-SOFGYWHQSA-N 0 0 247.225 2.604 40 30 BFEBRN C#CC[C@](C)(O)c1cccc(C(F)(F)F)c1 ZINC000575447619 387675346 /nfs/dbraw/zinc/67/53/46/387675346.db2.gz LTKYXOFDKAZRIE-NSHDSACASA-N 0 0 228.213 2.936 40 30 BFEBRN CC(C)n1cc(Br)cc1C#N ZINC000226033363 388345110 /nfs/dbraw/zinc/34/51/10/388345110.db2.gz QKFNUFGCDVJHNW-UHFFFAOYSA-N 0 0 213.078 2.703 40 30 BFEBRN CCCc1ccc2c(c1)[C@@H](CC#N)C(=O)N2C ZINC000218779231 388391724 /nfs/dbraw/zinc/39/17/24/388391724.db2.gz XKQLVMWLKWOAPD-LLVKDONJSA-N 0 0 228.295 2.613 40 30 BFEBRN ON=Cc1cccn1-c1ccc(Cl)cc1 ZINC000408843662 134815772 /nfs/dbraw/zinc/81/57/72/134815772.db2.gz GYWMKODYKQBNEI-UHFFFAOYSA-N 0 0 220.659 2.939 40 30 BFEBRN CN(C)c1ccc(C=[NH+][N-]c2ccccc2)o1 ZINC000408997132 134817812 /nfs/dbraw/zinc/81/78/12/134817812.db2.gz RLZKPQHBFXIRND-GXDHUFHOSA-N 0 0 229.283 2.792 40 30 BFEBRN COc1ccc(CNC=CC(=O)C(C)(C)C)cc1 ZINC000409096955 134818825 /nfs/dbraw/zinc/81/88/25/134818825.db2.gz MQQUAKHPYDHHTE-MDZDMXLPSA-N 0 0 247.338 2.914 40 30 BFEBRN O=C(C#Cc1ccccc1)C#Cc1ccccc1 ZINC000003184478 409985023 /nfs/dbraw/zinc/98/50/23/409985023.db2.gz RPDMTPXOTVBOHB-UHFFFAOYSA-N 0 0 230.266 2.659 40 30 BFEBRN C#Cc1sc(N2CCCC2)nc1C(F)(F)F ZINC000218731850 166225514 /nfs/dbraw/zinc/22/55/14/166225514.db2.gz YOMISHXEXMPGQQ-UHFFFAOYSA-N 0 0 246.257 2.743 40 30 BFEBRN C(=N/N1CCOCC1)\c1cccc2ccccc12 ZINC000016526168 166229398 /nfs/dbraw/zinc/22/93/98/166229398.db2.gz KNJHYUXZCBYQFS-FOWTUZBSSA-N 0 0 240.306 2.506 40 30 BFEBRN C(=N/OCCc1ccccc1)\c1ccccn1 ZINC000001693881 166230148 /nfs/dbraw/zinc/23/01/48/166230148.db2.gz KBIACYAMUCSGOF-FOWTUZBSSA-N 0 0 226.279 2.675 40 30 BFEBRN C=CCNC(=O)[C@H](CC)Oc1cccc(C)c1C ZINC000030758268 166390226 /nfs/dbraw/zinc/39/02/26/166390226.db2.gz RKKPKUMCPPSNPJ-ZDUSSCGKSA-N 0 0 247.338 2.763 40 30 BFEBRN CC(C)(C)OC(=O)N1O[C@H]1c1ccc(C#N)cc1 ZINC000002570067 166658575 /nfs/dbraw/zinc/65/85/75/166658575.db2.gz ACXPNVRTMHEHMQ-VPHXOMNUSA-N 0 0 246.266 2.739 40 30 BFEBRN CC(C)CNC(=S)Nc1ccc(CC#N)cc1 ZINC000130729511 167001529 /nfs/dbraw/zinc/00/15/29/167001529.db2.gz OLJVJTHIHKOBOM-UHFFFAOYSA-N 0 0 247.367 2.695 40 30 BFEBRN Cc1ccc2c(c1)C(=O)C(Cl)=C(C)C2=O ZINC000001679158 168087555 /nfs/dbraw/zinc/08/75/55/168087555.db2.gz UMTPTNJKTAXBRW-UHFFFAOYSA-N 0 0 220.655 2.887 40 30 BFEBRN CC1=NOC(=O)/C1=C\C=C\c1ccccc1 ZINC000103756266 168136583 /nfs/dbraw/zinc/13/65/83/168136583.db2.gz JHDGLWZMXLLMLW-VQDMZCOGSA-N 0 0 213.236 2.559 40 30 BFEBRN CCOC(=O)/N=C/c1ccc(Cl)cc1 ZINC000002510988 170183489 /nfs/dbraw/zinc/18/34/89/170183489.db2.gz IWDQNLGTAIHREZ-KPKJPENVSA-N 0 0 211.648 2.915 40 30 BFEBRN CCOC(=O)[C@@H](C#N)[C@H]1CCC[C@H](C)CC1 ZINC000004691798 170244667 /nfs/dbraw/zinc/24/46/67/170244667.db2.gz MLKBVLYMGYYCCS-SRVKXCTJSA-N 0 0 223.316 2.906 40 30 BFEBRN CCOC(=O)c1ccc(-n2cccc2C#N)cc1 ZINC000143728058 170294455 /nfs/dbraw/zinc/29/44/55/170294455.db2.gz SHKPCYVJGILJHQ-UHFFFAOYSA-N 0 0 240.262 2.526 40 30 BFEBRN CC[C@H](C)/C(=N\O)c1cc(C)ccc1O ZINC000005468472 171246079 /nfs/dbraw/zinc/24/60/79/171246079.db2.gz HKFMGQOAQVHCFQ-XRNDOFNESA-N 0 0 207.273 2.925 40 30 BFEBRN CCc1c(N)cc(C#N)n1Cc1cccc(F)c1 ZINC000225854827 171744227 /nfs/dbraw/zinc/74/42/27/171744227.db2.gz AXJMOPIGOKSVPG-UHFFFAOYSA-N 0 0 243.285 2.692 40 30 BFEBRN CCc1c(N)cc(C#N)n1Cc1ccc(F)cc1 ZINC000225855096 171744399 /nfs/dbraw/zinc/74/43/99/171744399.db2.gz XQGKOCJNJHVOHN-UHFFFAOYSA-N 0 0 243.285 2.692 40 30 BFEBRN COc1c(C#N)cc(C(C)(C)C)cc1[N+](=O)[O-] ZINC000057339543 174918170 /nfs/dbraw/zinc/91/81/70/174918170.db2.gz HIDSKXUDTPYDPE-UHFFFAOYSA-N 0 0 234.255 2.773 40 30 BFEBRN COc1ccc(-n2c(C)ccc2C#N)cc1 ZINC000223748754 175043852 /nfs/dbraw/zinc/04/38/52/175043852.db2.gz XWWWWZRFZFQWDU-UHFFFAOYSA-N 0 0 212.252 2.666 40 30 BFEBRN COc1ccc2ccc(OC)c(C#N)c2c1 ZINC000197508165 175225541 /nfs/dbraw/zinc/22/55/41/175225541.db2.gz FSVASCVVFHHKAU-UHFFFAOYSA-N 0 0 213.236 2.729 40 30 BFEBRN COc1ccc2nc(Cl)c(CC#N)cc2c1 ZINC000011985296 175229236 /nfs/dbraw/zinc/22/92/36/175229236.db2.gz FKYJVSNNHVXRDI-UHFFFAOYSA-N 0 0 232.670 2.963 40 30 BFEBRN COc1cccc(C2(C#N)CCC(=O)CC2)c1 ZINC000032198589 175248305 /nfs/dbraw/zinc/24/83/05/175248305.db2.gz PGWABZTWFQGEOI-UHFFFAOYSA-N 0 0 229.279 2.600 40 30 BFEBRN COc1cccc2c(Cl)c(C#N)cnc12 ZINC000016697595 175298882 /nfs/dbraw/zinc/29/88/82/175298882.db2.gz JSPIITUWOZXTTO-UHFFFAOYSA-N 0 0 218.643 2.768 40 30 BFEBRN COc1ccccc1-n1cccc1C(=O)CC#N ZINC000085396834 175313112 /nfs/dbraw/zinc/31/31/12/175313112.db2.gz WREGBPOYDDSGAO-UHFFFAOYSA-N 0 0 240.262 2.582 40 30 BFEBRN COc1ccccc1/C=N\N1CCCCCC1 ZINC000017354157 175315537 /nfs/dbraw/zinc/31/55/37/175315537.db2.gz KJFAUMYHFWJGHH-QINSGFPZSA-N 0 0 232.327 2.905 40 30 BFEBRN C[C@@H]1CC/C(=N\N(C)C)c2ccccc21 ZINC000005124573 176057463 /nfs/dbraw/zinc/05/74/63/176057463.db2.gz LOCXZNJWIVUBBA-WBNXYMAISA-N 0 0 202.301 2.850 40 30 BFEBRN O=CCc1ccc(C(F)(F)F)cc1F ZINC000116143763 527139767 /nfs/dbraw/zinc/13/97/67/527139767.db2.gz IWIOYIVYJRLIEC-UHFFFAOYSA-N 0 0 206.138 2.586 40 30 BFEBRN N#C[C@@H](C(=O)c1cccnc1)c1cccc(F)c1 ZINC000037346747 324567744 /nfs/dbraw/zinc/56/77/44/324567744.db2.gz KFZBXSFHAQTRJF-CYBMUJFWSA-N 0 0 240.237 2.711 40 30 BFEBRN CC(C)(C)OC(=O)N=Cc1ccc(C#N)cc1 ZINC000256090766 518819638 /nfs/dbraw/zinc/81/96/38/518819638.db2.gz RALNCPSAHALXIV-UHFFFAOYSA-N 0 0 230.267 2.912 40 30 BFEBRN CC(=O)[C@@H](C#N)Cc1ccc(Cl)cc1F ZINC000228981164 519759876 /nfs/dbraw/zinc/75/98/76/519759876.db2.gz CHQCEXVEPLNVRR-SECBINFHSA-N 0 0 225.650 2.750 40 30 BFEBRN CN(C)/C=C\C(=O)c1ccc(F)c(Cl)c1 ZINC000012340113 523968458 /nfs/dbraw/zinc/96/84/58/523968458.db2.gz ZOJGJDORYXDPEO-WAYWQWQTSA-N 0 0 227.666 2.737 40 30 BFEBRN Cc1ccc(Br)cc1/C=N/O ZINC000256027983 525983948 /nfs/dbraw/zinc/98/39/48/525983948.db2.gz MUEJPYCNSGMBGT-BJMVGYQFSA-N 0 0 214.062 2.566 40 30 BFEBRN ON=C(c1ccccc1)c1ccc(O)cc1 ZINC000245238820 527643130 /nfs/dbraw/zinc/64/31/30/527643130.db2.gz BINATKJGYKUBBZ-UHFFFAOYSA-N 0 0 213.236 2.619 40 30 BFEBRN COC(=O)CCC(=O)/C=C/C=C/c1ccccc1 ZINC000004266302 645862641 /nfs/dbraw/zinc/86/26/41/645862641.db2.gz RHJDGWCFESNSMW-NXZHAISVSA-N 0 0 244.290 2.778 40 30 BFEBRN Cc1cc(Cl)ccc1N1C[C@@H](C#N)CC1=O ZINC000011894267 178068109 /nfs/dbraw/zinc/06/81/09/178068109.db2.gz UWVMVKQPOSZCGT-SECBINFHSA-N 0 0 234.686 2.525 40 30 BFEBRN Cc1cc([N+](=O)[O-])ccc1-n1cccc1C#N ZINC000159980645 178271020 /nfs/dbraw/zinc/27/10/20/178271020.db2.gz QUYJVGJSVSSCDQ-UHFFFAOYSA-N 0 0 227.223 2.566 40 30 BFEBRN Cc1ccc(/N=C2/NC(=O)[C@H](C)S2)cc1C ZINC000008412825 178359008 /nfs/dbraw/zinc/35/90/08/178359008.db2.gz NZXVNUZNPAPYPP-VIFPVBQESA-N 0 0 234.324 2.542 40 30 BFEBRN CCCCCCCc1cc(=O)[nH]c(=S)[nH]1 ZINC000001585429 342704507 /nfs/dbraw/zinc/70/45/07/342704507.db2.gz MTRAJDWJDQTNEO-UHFFFAOYSA-N 0 0 226.345 2.945 40 30 BFEBRN O=C1C=CC(=O)C(c2ccc3ccccc3c2)=C1 ZINC000001718628 342711061 /nfs/dbraw/zinc/71/10/61/342711061.db2.gz MSCCYTHLPNDBAJ-UHFFFAOYSA-N 0 0 234.254 2.931 40 30 BFEBRN CCCCCCCNc1ncnc2n[nH]cc21 ZINC000001718450 342711203 /nfs/dbraw/zinc/71/12/03/342711203.db2.gz OYFSBIJEEGPGJS-UHFFFAOYSA-N 0 0 233.319 2.735 40 30 BFEBRN C[C@@H](N/C=C\C(=O)C(F)(F)F)c1ccccc1 ZINC000003134009 342730771 /nfs/dbraw/zinc/73/07/71/342730771.db2.gz FVGVHYUYESBBLJ-UFGYOYAJSA-N 0 0 243.228 2.982 40 30 BFEBRN C=C1C(=O)O[C@@H]2C[C@@H](C)C(/C=C\C(C)=O)=CC[C@@H]12 ZINC000004983273 342755674 /nfs/dbraw/zinc/75/56/74/342755674.db2.gz RBRPTFMVULVGIC-DNNDBCHWSA-N 0 0 246.306 2.586 40 30 endogenous,in-man BFEBRN CCc1ccc2oc(=O)c(C#N)c(CC)c2c1 ZINC000072220100 259318713 /nfs/dbraw/zinc/31/87/13/259318713.db2.gz JYMJOJSFORZSTJ-UHFFFAOYSA-N 0 0 227.263 2.789 40 30 BFEBRN C=CCNC(=O)Nc1nc2ccccc2s1 ZINC000006295781 342776030 /nfs/dbraw/zinc/77/60/30/342776030.db2.gz PJLFVLWUPYYPNU-UHFFFAOYSA-N 0 0 233.296 2.604 40 30 BFEBRN Nc1ccccc1/N=C/c1ccc2c(c1)OCO2 ZINC000006402705 342777187 /nfs/dbraw/zinc/77/71/87/342777187.db2.gz QKQFYLKENDVKEV-LZYBPNLTSA-N 0 0 240.262 2.748 40 30 BFEBRN Cc1occc1C(=O)Nc1cccc(C#N)c1 ZINC000007667550 342792610 /nfs/dbraw/zinc/79/26/10/342792610.db2.gz AOOAHKVFPLAOPI-UHFFFAOYSA-N 0 0 226.235 2.712 40 30 BFEBRN C[C@H]1CCC[C@H](Oc2cncc(C#N)c2)C1 ZINC000242539059 259326088 /nfs/dbraw/zinc/32/60/88/259326088.db2.gz JNCDTVCFMCUZJZ-JQWIXIFHSA-N 0 0 216.284 2.911 40 30 BFEBRN CN1C=CCC(/C(=N\O)c2ccccc2)=C1 ZINC000012416691 342851882 /nfs/dbraw/zinc/85/18/82/342851882.db2.gz LUGGYJQARIFXMG-YPKPFQOOSA-N 0 0 214.268 2.598 40 30 BFEBRN C[C@@H]1CCC[C@H](Oc2cncc(C#N)c2)C1 ZINC000242539061 259325919 /nfs/dbraw/zinc/32/59/19/259325919.db2.gz JNCDTVCFMCUZJZ-PWSUYJOCSA-N 0 0 216.284 2.911 40 30 BFEBRN N#C[C@@H]1CCC[C@@H]1NCc1ccc(Cl)nc1 ZINC000216714492 342855357 /nfs/dbraw/zinc/85/53/57/342855357.db2.gz KWQZBPXEJYTMPW-QWRGUYRKSA-N 0 0 235.718 2.517 40 30 BFEBRN CC(=O)C=C1Nc2cc(Cl)ccc2O1 ZINC000040545718 342974560 /nfs/dbraw/zinc/97/45/60/342974560.db2.gz HAIGNAIZJOUJRA-WMZJFQQLSA-N 0 0 209.632 2.575 40 30 BFEBRN O=[N+]([O-])c1ccc(/C=N\N2CCCCCC2)cc1 ZINC000031659081 343222164 /nfs/dbraw/zinc/22/21/64/343222164.db2.gz YEFOWGFKCOZUDR-KAMYIIQDSA-N 0 0 247.298 2.805 40 30 BFEBRN Cc1ccc(C2(C#N)CCC(=O)CC2)cc1 ZINC000039251583 178510249 /nfs/dbraw/zinc/51/02/49/178510249.db2.gz RYTSBLXGZFFBOQ-UHFFFAOYSA-N 0 0 213.280 2.900 40 30 BFEBRN C=CCc1cc(C(=O)N(CC)CC)ccc1OC ZINC000014401782 347022158 /nfs/dbraw/zinc/02/21/58/347022158.db2.gz FZISHBCHMUASMF-UHFFFAOYSA-N 0 0 247.338 2.906 40 30 BFEBRN CN(C(=O)OC(C)(C)C)[C@H]1CC[C@H](C=O)CC1 ZINC000306285468 344099644 /nfs/dbraw/zinc/09/96/44/344099644.db2.gz UYNAFGOCUOKXDS-XYPYZODXSA-N 0 0 241.331 2.611 40 30 BFEBRN Cc1ccc(Cc2ccc(C#N)n2C)cc1 ZINC000226029181 178654342 /nfs/dbraw/zinc/65/43/42/178654342.db2.gz RMRNWABWJKCZJJ-UHFFFAOYSA-N 0 0 210.280 2.796 40 30 BFEBRN C=CCc1cc(Br)c(O)c(OC)c1 ZINC000002545421 345603452 /nfs/dbraw/zinc/60/34/52/345603452.db2.gz AYRWJRKOFLFEHI-UHFFFAOYSA-N 0 0 243.100 2.892 40 30 BFEBRN CCCCCCCCOCC(=O)OC ZINC000001566427 346448445 /nfs/dbraw/zinc/44/84/45/346448445.db2.gz LZSFRODOQOTONZ-UHFFFAOYSA-N 0 0 202.294 2.537 40 30 BFEBRN CCCCC[C@H](C)[C@H](C#N)C(=O)OCC ZINC000001600458 346458832 /nfs/dbraw/zinc/45/88/32/346458832.db2.gz BDUQYHZTGKUVOF-QWRGUYRKSA-N 0 0 211.305 2.906 40 30 BFEBRN Cc1cccc(Cn2c(C#N)cc(N)c2Cl)c1 ZINC000225890151 179109733 /nfs/dbraw/zinc/10/97/33/179109733.db2.gz AVSAPVQOTXCQJJ-UHFFFAOYSA-N 0 0 245.713 2.952 40 30 BFEBRN Cc1cccc(Nc2ccc(N)cc2C#N)n1 ZINC000020134905 179159003 /nfs/dbraw/zinc/15/90/03/179159003.db2.gz HNRRSQXFKYTGQV-UHFFFAOYSA-N 0 0 224.267 2.588 40 30 BFEBRN COC(=O)c1ccc2cc(CC#N)ccc2c1 ZINC000044368421 347206308 /nfs/dbraw/zinc/20/63/08/347206308.db2.gz JGVUAHHQZCCZFN-UHFFFAOYSA-N 0 0 225.247 2.692 40 30 BFEBRN CCO[C@H]1C=C/C(=C/C#Cc2ccccc2)O1 ZINC000005463110 348883366 /nfs/dbraw/zinc/88/33/66/348883366.db2.gz VJVOHZIUGKFJDC-BAAYTWLHSA-N 0 0 226.275 2.871 40 30 BFEBRN C=C1CN(C(=O)c2ccccc2)C(=S)S1 ZINC000001610186 187409081 /nfs/dbraw/zinc/40/90/81/187409081.db2.gz OZBVBOGETJFESA-UHFFFAOYSA-N 0 0 235.333 2.674 40 30 BFEBRN CC(C)C[C@](C)(C#N)NC(=O)OC(C)(C)C ZINC000073633077 191005310 /nfs/dbraw/zinc/00/53/10/191005310.db2.gz CUILSLRXDDUPRS-GFCCVEGCSA-N 0 0 226.320 2.839 40 30 BFEBRN Cc1nc2[nH]cc(C#N)c2cc1Br ZINC000095919826 180060177 /nfs/dbraw/zinc/06/01/77/180060177.db2.gz VDHQBMFQILZELO-UHFFFAOYSA-N 0 0 236.072 2.506 40 30 BFEBRN C/C=C\C=N/N(C)C(=N)c1ccccc1 ZINC000004530030 191119534 /nfs/dbraw/zinc/11/95/34/191119534.db2.gz VRLMXMWOCCSAIT-QHQOCEDQSA-N 0 0 201.273 2.506 40 30 BFEBRN C=CCN(CC=C)c1cccc(NC(C)=O)c1 ZINC000055160954 166339690 /nfs/dbraw/zinc/33/96/90/166339690.db2.gz SGSJBZWRNYSXPE-UHFFFAOYSA-N 0 0 230.311 2.823 40 30 BFEBRN NN=C1C[C@H](c2ccccc2)Oc2ccccc21 ZINC000299888493 352549670 /nfs/dbraw/zinc/54/96/70/352549670.db2.gz LTYOJFOTFBGRPP-OAHLLOKOSA-N 0 0 238.290 2.873 40 30 BFEBRN CC(N=Nc1ccc([N+](=O)[O-])cn1)C(C)(C)C ZINC000005412381 187758173 /nfs/dbraw/zinc/75/81/73/187758173.db2.gz NSLRZVHITPZOFI-JYRVWZFOSA-N 0 0 236.275 2.824 40 30 BFEBRN CC(C)n1ccc(C#C[Si](C)(C)C)n1 ZINC000216572352 187880189 /nfs/dbraw/zinc/88/01/89/187880189.db2.gz BAPLIEAARZNWAU-UHFFFAOYSA-N 0 0 206.365 2.693 40 30 BFEBRN N#CC[C@@H](C#N)c1ccc(Br)cc1 ZINC000041264875 188084369 /nfs/dbraw/zinc/08/43/69/188084369.db2.gz ZBDOFUOVIWTPCZ-VIFPVBQESA-N 0 0 235.084 2.970 40 30 BFEBRN CC(C)=CCOC1=CC(=O)C(=O)c2ccccc21 ZINC000001722079 188100335 /nfs/dbraw/zinc/10/03/35/188100335.db2.gz STFDOHPWXGWOCO-UHFFFAOYSA-N 0 0 242.274 2.776 40 30 BFEBRN N#Cc1ccc(/C=N\N2CCCCCC2)cc1 ZINC000031659200 188110859 /nfs/dbraw/zinc/11/08/59/188110859.db2.gz KGCFDNUCBDFXLQ-VBKFSLOCSA-N 0 0 227.311 2.768 40 30 BFEBRN C/N=C1\c2ccccc2[C@@]2(c3ccccc3)[C@@H]1N2C ZINC000104099876 188150887 /nfs/dbraw/zinc/15/08/87/188150887.db2.gz QEXUUISPQMKPAE-NTZSICJUSA-N 0 0 248.329 2.677 40 30 BFEBRN C[C@@]12CC(C)(C)C[C@H](O[C@@H]3CCCCO3)[C@@H]1O2 ZINC000104208924 188151318 /nfs/dbraw/zinc/15/13/18/188151318.db2.gz FZQIFZSZUOJRQD-KZVDOYCCSA-N 0 0 240.343 2.876 40 30 BFEBRN C=CCn1c(Cc2ccco2)ccc1C(=O)OC ZINC000226031639 188155546 /nfs/dbraw/zinc/15/55/46/188155546.db2.gz PSFIRCNWYJAEMG-UHFFFAOYSA-N 0 0 245.278 2.645 40 30 BFEBRN FC(F)C(F)(F)COCC(F)(F)C(F)F ZINC000082033377 180899691 /nfs/dbraw/zinc/89/96/91/180899691.db2.gz JCSRVIQQOQNBKC-UHFFFAOYSA-N 0 0 246.097 2.804 40 30 BFEBRN O=C1c2ccccc2C(=O)C2=C1CCCC2 ZINC000018179129 188172288 /nfs/dbraw/zinc/17/22/88/188172288.db2.gz OTBHDFWQZHPNPU-UHFFFAOYSA-N 0 0 212.248 2.936 40 30 BFEBRN CCc1ccc(C#N)n1Cc1ccco1 ZINC000225302783 188180352 /nfs/dbraw/zinc/18/03/52/188180352.db2.gz ZASAVVLYPBBVIR-UHFFFAOYSA-N 0 0 200.241 2.563 40 30 BFEBRN C=C1C(=O)O[C@H]2[C@@H]3O[C@@]3(C)CC/C=C(\C)CC[C@H]12 ZINC000043162898 188217114 /nfs/dbraw/zinc/21/71/14/188217114.db2.gz KTEXNACQROZXEV-BYOFLBIVSA-N 0 0 248.322 2.762 40 30 BFEBRN C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)NCC)C2 ZINC000000616767 188225447 /nfs/dbraw/zinc/22/54/47/188225447.db2.gz WWKODCHKNNHTJY-ZWNOBZJWSA-N 0 0 207.317 2.505 40 30 BFEBRN C=CC[C@@H]1C=CC[C@H](CC=C)N1C(C)=O ZINC000000134060 188225612 /nfs/dbraw/zinc/22/56/12/188225612.db2.gz VGMRLIHUGUAMLX-OLZOCXBDSA-N 0 0 205.301 2.684 40 30 BFEBRN C=CC[C@@H]1CC[C@@](CC=C)(C(=O)OCC)C1=O ZINC000001670407 188226451 /nfs/dbraw/zinc/22/64/51/188226451.db2.gz ZGBUVLVLPHQJOR-BXUZGUMPSA-N 0 0 236.311 2.667 40 30 BFEBRN CCOc1c(Cl)cc(/C=N\O)cc1OC ZINC000012732913 353339153 /nfs/dbraw/zinc/33/91/53/353339153.db2.gz DXECFQXJPSKTDU-SDQBBNPISA-N 0 0 229.663 2.555 40 30 BFEBRN Fc1ccccc1C=NNc1ccncc1 ZINC000006402670 181010478 /nfs/dbraw/zinc/01/04/78/181010478.db2.gz CZRIWCITZIUORK-OQLLNIDSSA-N 0 0 215.231 2.667 40 30 BFEBRN C=C(C)Cc1c(OC)cc(OC)cc1OC ZINC000043502583 188507464 /nfs/dbraw/zinc/50/74/64/188507464.db2.gz YDWFJGLFQNNMCD-UHFFFAOYSA-N 0 0 222.284 2.831 40 30 BFEBRN N#CC(=O)c1ccc(OC(F)(F)F)c(Cl)c1 ZINC000100339302 181026098 /nfs/dbraw/zinc/02/60/98/181026098.db2.gz JHUFGBSGINLPOW-UHFFFAOYSA-N 0 0 249.575 2.945 40 30 BFEBRN N#CC1(C(=O)c2ccccc2Cl)CCOCC1 ZINC000085395799 181028393 /nfs/dbraw/zinc/02/83/93/181028393.db2.gz PMHMMHPWYFVTLZ-UHFFFAOYSA-N 0 0 249.697 2.843 40 30 BFEBRN NC(=CC(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000101654741 188517050 /nfs/dbraw/zinc/51/70/50/188517050.db2.gz BMXJNQMRQNWOOC-UITAMQMPSA-N 0 0 249.619 2.928 40 30 BFEBRN N#CC1(C(=O)c2ccc(Cl)cc2)CCOCC1 ZINC000085395794 181028855 /nfs/dbraw/zinc/02/88/55/181028855.db2.gz LQZKMYFZTKMMCJ-UHFFFAOYSA-N 0 0 249.697 2.843 40 30 BFEBRN C=CCOc1ccc(NC(=S)NCC)cc1 ZINC000014039254 188525771 /nfs/dbraw/zinc/52/57/71/188525771.db2.gz OXBMHZBQIUSWTL-UHFFFAOYSA-N 0 0 236.340 2.558 40 30 BFEBRN N#CCC(=O)c1ccc(Br)c(F)c1 ZINC000043577120 181033926 /nfs/dbraw/zinc/03/39/26/181033926.db2.gz QZXYPMFFFFROPN-UHFFFAOYSA-N 0 0 242.047 2.685 40 30 BFEBRN N#CCC(=O)c1cccc(OCC(F)(F)F)c1 ZINC000169799861 181034764 /nfs/dbraw/zinc/03/47/64/181034764.db2.gz ZAQUHXAOZXECRI-UHFFFAOYSA-N 0 0 243.184 2.724 40 30 BFEBRN N#CCC(O)(c1ccccc1)c1ccccc1 ZINC000001680205 181034792 /nfs/dbraw/zinc/03/47/92/181034792.db2.gz OSGUMQGPGBZSGN-UHFFFAOYSA-N 0 0 223.275 2.836 40 30 BFEBRN N#CCC(=O)c1cccn1-c1ccc(F)cc1 ZINC000085396826 181034879 /nfs/dbraw/zinc/03/48/79/181034879.db2.gz VUNGDOFRCFFWOC-UHFFFAOYSA-N 0 0 228.226 2.713 40 30 BFEBRN N#C[C@@H](CO)Cc1cccc2ccccc21 ZINC000063064074 181056011 /nfs/dbraw/zinc/05/60/11/181056011.db2.gz DOZQWQFFVDVOQP-NSHDSACASA-N 0 0 211.264 2.514 40 30 BFEBRN N#C[C@H](C(=O)c1ccc(F)cc1)c1ccncc1 ZINC000059687251 181062528 /nfs/dbraw/zinc/06/25/28/181062528.db2.gz CLZJQEOIICYYMR-ZDUSSCGKSA-N 0 0 240.237 2.711 40 30 BFEBRN N#C[C@@]1(c2ccccc2)O[C@@]1(C#N)c1ccccc1 ZINC000001559025 181062783 /nfs/dbraw/zinc/06/27/83/181062783.db2.gz ZPLPDZCXFNDANZ-HOTGVXAUSA-N 0 0 246.269 2.855 40 30 BFEBRN N#C[C@]1(OC(=O)c2ccccc2)Cc2ccccc21 ZINC000003847989 181071964 /nfs/dbraw/zinc/07/19/64/181071964.db2.gz JDTQIJSSPYWDOT-MRXNPFEDSA-N 0 0 249.269 2.819 40 30 BFEBRN N#Cc1c(=O)[nH]ccc1-c1ccccc1Cl ZINC000041256708 181072949 /nfs/dbraw/zinc/07/29/49/181072949.db2.gz JSYONPYPENKRRM-UHFFFAOYSA-N 0 0 230.654 2.567 40 30 BFEBRN N#Cc1c(-n2cccc2)cn2ccccc12 ZINC000032603847 181073127 /nfs/dbraw/zinc/07/31/27/181073127.db2.gz FVGMQWTVLIBHRD-UHFFFAOYSA-N 0 0 207.236 2.602 40 30 BFEBRN N#Cc1c(N)c(Cl)cc(Br)c1F ZINC000015443825 181077698 /nfs/dbraw/zinc/07/76/98/181077698.db2.gz IRFNZWZNSTWZMB-UHFFFAOYSA-N 0 0 249.470 2.695 40 30 BFEBRN N#Cc1cc2ccc(F)cc2nc1Cl ZINC000011985177 181094113 /nfs/dbraw/zinc/09/41/13/181094113.db2.gz RSVITKVBOSWWRD-UHFFFAOYSA-N 0 0 206.607 2.899 40 30 BFEBRN N#Cc1cc(N)ccc1NCc1cccs1 ZINC000020135000 181089015 /nfs/dbraw/zinc/08/90/15/181089015.db2.gz VIJFQPGLMPQCHL-UHFFFAOYSA-N 0 0 229.308 2.814 40 30 BFEBRN N#Cc1cc(N)c(Cl)n1Cc1cccc(F)c1 ZINC000225890296 181089072 /nfs/dbraw/zinc/08/90/72/181089072.db2.gz BSVVRUDOKVHZHE-UHFFFAOYSA-N 0 0 249.676 2.783 40 30 BFEBRN N#Cc1cc2c(nc1Cl)CCCCC2 ZINC000009280545 181093014 /nfs/dbraw/zinc/09/30/14/181093014.db2.gz NQKCGOVUCISJBI-UHFFFAOYSA-N 0 0 206.676 2.876 40 30 BFEBRN N#Cc1ccc(F)c(-c2ccc(O)c(C=O)c2)c1 ZINC000065341873 181113087 /nfs/dbraw/zinc/11/30/87/181113087.db2.gz YWPWMSLAVGYLMR-UHFFFAOYSA-N 0 0 241.221 2.882 40 30 BFEBRN N#Cc1ccc(F)c(C(F)(F)F)c1F ZINC000094986198 181113374 /nfs/dbraw/zinc/11/33/74/181113374.db2.gz FEAFTLMBXARNRM-UHFFFAOYSA-N 0 0 207.101 2.855 40 30 BFEBRN N#Cc1ccc2c(c1)oc(=O)cc2C(F)(F)F ZINC000199561528 181130849 /nfs/dbraw/zinc/13/08/49/181130849.db2.gz OEVZPVOUMWQKEB-UHFFFAOYSA-N 0 0 239.152 2.683 40 30 BFEBRN N#Cc1ccccc1/N=C/N1CCCCC1 ZINC000000331439 181144262 /nfs/dbraw/zinc/14/42/62/181144262.db2.gz HTXOPQWFLWYHOQ-RVDMUPIBSA-N 0 0 213.284 2.704 40 30 BFEBRN N#Cc1cccn1-c1nc2ccccc2s1 ZINC000160017587 181150802 /nfs/dbraw/zinc/15/08/02/181150802.db2.gz RXNDDIIMQHYOOP-UHFFFAOYSA-N 0 0 225.276 2.959 40 30 BFEBRN N/N=C1/c2ccccc2C(Cl)=C1Cl ZINC000005518958 181185549 /nfs/dbraw/zinc/18/55/49/181185549.db2.gz ZOUXRTOIKASPIE-LCYFTJDESA-N 0 0 213.067 2.509 40 30 BFEBRN CC(=O)OCc1ccc(C#Cc2ccccc2)o1 ZINC000005378756 355356437 /nfs/dbraw/zinc/35/64/37/355356437.db2.gz MZJJYLQYZJPMSV-UHFFFAOYSA-N 0 0 240.258 2.743 40 30 BFEBRN C=CC[C@@H](OC(C)=O)c1ccc2c(c1)OCO2 ZINC000001874297 355915017 /nfs/dbraw/zinc/91/50/17/355915017.db2.gz SEPMDINTZXVARF-LLVKDONJSA-N 0 0 234.251 2.596 40 30 BFEBRN CC(=O)c1cccc(Oc2ccncc2C#N)c1 ZINC000685937771 538763584 /nfs/dbraw/zinc/76/35/84/538763584.db2.gz QFHZMSSCUGTFEP-UHFFFAOYSA-N 0 0 238.246 2.948 40 30 BFEBRN C=CCNc1ccc([N+](=O)[O-])c2cccnc12 ZINC000013633021 357994387 /nfs/dbraw/zinc/99/43/87/357994387.db2.gz FFRXPDTWBSTTBR-UHFFFAOYSA-N 0 0 229.239 2.741 40 30 BFEBRN C=C[C@@H](C)NC(=S)Nc1ccnc(Cl)c1 ZINC000016576234 359346757 /nfs/dbraw/zinc/34/67/57/359346757.db2.gz RPGGHFHYTKJHOL-SSDOTTSWSA-N 0 0 241.747 2.596 40 30 BFEBRN Cc1cc(NCc2ccccc2)ncc1C#N ZINC000072223362 259531964 /nfs/dbraw/zinc/53/19/64/259531964.db2.gz VJIKBSOBHARYRK-UHFFFAOYSA-N 0 0 223.279 2.874 40 30 BFEBRN C#CCOc1ccc(/C=C/[N+](=O)[O-])cc1Cl ZINC000006620238 368313423 /nfs/dbraw/zinc/31/34/23/368313423.db2.gz UZPSNCFBMZJKHD-AATRIKPKSA-N 0 0 237.642 2.599 40 30 BFEBRN C#CCOc1ccc(Cl)cc1/C=C/[N+](=O)[O-] ZINC000006360331 368311617 /nfs/dbraw/zinc/31/16/17/368311617.db2.gz OECNVGLAORRKCJ-AATRIKPKSA-N 0 0 237.642 2.599 40 30 BFEBRN C[C@@H](O)c1cccc(NC=C2CCCC2=O)c1 ZINC000006399196 368408365 /nfs/dbraw/zinc/40/83/65/368408365.db2.gz WFMYEPBRDXODSX-WJEYQPDNSA-N 0 0 231.295 2.789 40 30 BFEBRN CC(C)(C)OC(=O)NCc1csc(C#N)c1 ZINC000216014180 371679890 /nfs/dbraw/zinc/67/98/90/371679890.db2.gz KEAYACZTEOYCBD-UHFFFAOYSA-N 0 0 238.312 2.644 40 30 BFEBRN O=C(NO)c1ccc(-c2cccc(Cl)c2)o1 ZINC000226290116 182280373 /nfs/dbraw/zinc/28/03/73/182280373.db2.gz QVAUOCNUIROAOE-UHFFFAOYSA-N 0 0 237.642 2.719 40 30 BFEBRN N#Cc1cnn(C[C@@H]2C[C@H]2c2ccccc2)c1 ZINC000095093965 206043302 /nfs/dbraw/zinc/04/33/02/206043302.db2.gz BVSIYCHIUJLXPR-KBPBESRZSA-N 0 0 223.279 2.558 40 30 BFEBRN CCCCn1c(C(C)=O)cc(C#N)c1CC ZINC000078404480 169033535 /nfs/dbraw/zinc/03/35/35/169033535.db2.gz BNAXDMYZHUJFIR-UHFFFAOYSA-N 0 0 218.300 2.925 40 30 BFEBRN OC[C@]1(c2ccccc2)O[C@@H]1c1ccccc1 ZINC000001659996 183159669 /nfs/dbraw/zinc/15/96/69/183159669.db2.gz ZEVYUFMALOLWIC-HUUCEWRRSA-N 0 0 226.275 2.646 40 30 BFEBRN CCCN(CCC#N)C(=O)Nc1ccccc1 ZINC000019691476 169138611 /nfs/dbraw/zinc/13/86/11/169138611.db2.gz MZNYXIAPMCZEFZ-UHFFFAOYSA-N 0 0 231.299 2.844 40 30 BFEBRN O=C1O[C@@]2(O[C@@H]2c2ccccc2)c2ccccc21 ZINC000001633149 383916270 /nfs/dbraw/zinc/91/62/70/383916270.db2.gz YQDYZPHMROBRNT-HIFRSBDPSA-N 0 0 238.242 2.781 40 30 BFEBRN CCCCCCCCC(=O)N1CCN(C)CC1 ZINC000001732453 383931396 /nfs/dbraw/zinc/93/13/96/383931396.db2.gz FBLSADHLDNQWGN-UHFFFAOYSA-N 0 0 240.391 2.511 40 30 BFEBRN CCCCCCCCCN1C(=O)C=CC1=O ZINC000001542861 383905987 /nfs/dbraw/zinc/90/59/87/383905987.db2.gz UNJAMUMWPRRGHF-UHFFFAOYSA-N 0 0 223.316 2.662 40 30 BFEBRN O=C(/C(=C\c1ccccc1)CO)c1ccccc1 ZINC000005046007 384097884 /nfs/dbraw/zinc/09/78/84/384097884.db2.gz YDXFYKYARHMICG-PTNGSMBKSA-N 0 0 238.286 2.945 40 30 BFEBRN CCCC(=O)C1=C(OC)CC(C)(C)CC1=O ZINC000005297024 384109066 /nfs/dbraw/zinc/10/90/66/384109066.db2.gz UCPXHSCBWORLLG-UHFFFAOYSA-N 0 0 224.300 2.645 40 30 BFEBRN C=CCOc1ccc(/C=N\O)cc1Cl ZINC000006262112 384149303 /nfs/dbraw/zinc/14/93/03/384149303.db2.gz PVVYXFJRXJOEIM-GHXNOFRVSA-N 0 0 211.648 2.713 40 30 BFEBRN O/N=C(/c1ccccc1)c1ccc(O)cc1 ZINC000100349296 384323053 /nfs/dbraw/zinc/32/30/53/384323053.db2.gz BINATKJGYKUBBZ-YPKPFQOOSA-N 0 0 213.236 2.619 40 30 BFEBRN CCOc1cc(/C=N\O)cc(Cl)c1OC ZINC000100220085 384297996 /nfs/dbraw/zinc/29/79/96/384297996.db2.gz KSIQIJQOBJLICW-SDQBBNPISA-N 0 0 229.663 2.555 40 30 BFEBRN CC[C@H](C)n1c(C#N)cc(N)c1N1CCCCC1 ZINC000225865162 384302853 /nfs/dbraw/zinc/30/28/53/384302853.db2.gz GERYTGBMRFHGLP-NSHDSACASA-N 0 0 246.358 2.903 40 30 BFEBRN CC(C)c1ccc2c(c1)c(=O)ccn2CC#N ZINC000078400807 384442333 /nfs/dbraw/zinc/44/23/33/384442333.db2.gz RKPJTMMOCWTZOF-UHFFFAOYSA-N 0 0 226.279 2.648 40 30 BFEBRN CCCCC/C(=N/OCc1ccccc1)C(N)=O ZINC000016922901 384473990 /nfs/dbraw/zinc/47/39/90/384473990.db2.gz FNVBOWTZTLJJKT-SSZFMOIBSA-N 0 0 248.326 2.625 40 30 BFEBRN CC(C)(C)OC(=O)NC1CCC(S)CC1 ZINC000079437001 384495692 /nfs/dbraw/zinc/49/56/92/384495692.db2.gz DYBMNZSSIAKCBG-UHFFFAOYSA-N 0 0 231.361 2.752 40 30 BFEBRN COC[C@@H](/N=C/c1ccc(OC)cc1)C(C)C ZINC000018066654 384498799 /nfs/dbraw/zinc/49/87/99/384498799.db2.gz MONVNSWGRGLHCL-UWZYDCLUSA-N 0 0 235.327 2.785 40 30 BFEBRN O=C(/C(=N/O)Nc1ccccc1)c1ccccc1 ZINC000017430574 384490118 /nfs/dbraw/zinc/49/01/18/384490118.db2.gz ZJVQOULJQDAZOH-UHFFFAOYSA-N 0 0 240.262 2.769 40 30 BFEBRN N#Cc1ccc(N2CCCCC2=O)cc1Cl ZINC000199754238 384537926 /nfs/dbraw/zinc/53/79/26/384537926.db2.gz TYMUOOQFUMLPAW-UHFFFAOYSA-N 0 0 234.686 2.729 40 30 BFEBRN CC(=O)C=C1Nc2cc(C)c(C)cc2O1 ZINC000040546014 384588357 /nfs/dbraw/zinc/58/83/57/384588357.db2.gz LJOOSNYAIKLARX-SDQBBNPISA-N 0 0 203.241 2.538 40 30 BFEBRN C=CCOc1c(Cl)cc(/C=N/O)cc1OC ZINC000002990576 384675223 /nfs/dbraw/zinc/67/52/23/384675223.db2.gz MYCDBJYLJNKAIS-NTUHNPAUSA-N 0 0 241.674 2.722 40 30 BFEBRN O=[N+]([O-])c1ccc(/N=C\[C@H]2CCC=CO2)cc1 ZINC000104365888 384824798 /nfs/dbraw/zinc/82/47/98/384824798.db2.gz YVNSLTWZBTYCNC-FNWMBBJUSA-N 0 0 232.239 2.990 40 30 BFEBRN Cn1nc(C(F)(F)F)cc1C#C[Si](C)(C)C ZINC000253406940 384825304 /nfs/dbraw/zinc/82/53/04/384825304.db2.gz VHMFMRKIIOXVOW-UHFFFAOYSA-N 0 0 246.308 2.668 40 30 BFEBRN C=CCOc1ccc(NC(=S)NC2CC2)cc1 ZINC000225335821 384833460 /nfs/dbraw/zinc/83/34/60/384833460.db2.gz FYTYBTPGNDGQTN-UHFFFAOYSA-N 0 0 248.351 2.700 40 30 BFEBRN CCC/C(=N\O)C(O)(CCC)CCC ZINC000104200809 384810610 /nfs/dbraw/zinc/81/06/10/384810610.db2.gz KWZUUIYYMFQIKC-ZRDIBKRKSA-N 0 0 201.310 2.948 40 30 BFEBRN C=CCOc1ccc(NC(=O)C2(C)CC2)cc1 ZINC000225930709 384913491 /nfs/dbraw/zinc/91/34/91/384913491.db2.gz SWUPXVWHOOZPGI-UHFFFAOYSA-N 0 0 231.295 2.990 40 30 BFEBRN C#CCNC(=O)C(c1ccccc1)c1ccccc1 ZINC000018891258 384996197 /nfs/dbraw/zinc/99/61/97/384996197.db2.gz TYEUYBYPDWMCPT-UHFFFAOYSA-N 0 0 249.313 2.568 40 30 BFEBRN C=C(C[NH+](C)C)C(=O)c1ccc(C)cc1C ZINC000061860580 385142316 /nfs/dbraw/zinc/14/23/16/385142316.db2.gz QXLQZLBNPTZMRK-UHFFFAOYSA-N 0 0 217.312 2.604 40 30 BFEBRN FC(F)(F)c1ccccc1COC[C@H]1CO1 ZINC000095096176 385190527 /nfs/dbraw/zinc/19/05/27/385190527.db2.gz JHURTRLGEJVYER-VIFPVBQESA-N 0 0 232.201 2.621 40 30 BFEBRN CCc1c2c(nc(Cl)c1C#N)CCC2 ZINC000096511087 385243863 /nfs/dbraw/zinc/24/38/63/385243863.db2.gz BJDIEVJUZXTLIV-UHFFFAOYSA-N 0 0 206.676 2.658 40 30 BFEBRN C=CCOc1ccc(C(=O)N(CC)CC)cc1 ZINC000008558184 385246876 /nfs/dbraw/zinc/24/68/76/385246876.db2.gz JMIVJACWLVJZEL-UHFFFAOYSA-N 0 0 233.311 2.733 40 30 BFEBRN C[C@H]1CC[C@H]1COc1ccc(C#N)cc1 ZINC000096526458 385279959 /nfs/dbraw/zinc/27/99/59/385279959.db2.gz JSQIEDNLUQCLIA-JQWIXIFHSA-N 0 0 201.269 2.983 40 30 BFEBRN COc1ccc(/N=C\c2cccn2C)cc1 ZINC000409098764 385477182 /nfs/dbraw/zinc/47/71/82/385477182.db2.gz PFHBVEKWPQZFIX-UVTDQMKNSA-N 0 0 214.268 2.784 40 30 BFEBRN CC(C)N1CC[C@H](C=O)c2ccccc21 ZINC000217550522 385879869 /nfs/dbraw/zinc/87/98/69/385879869.db2.gz XJOPDFSBBDOCBZ-LLVKDONJSA-N 0 0 203.285 2.588 40 30 BFEBRN C=CCOc1cccc(NC(=O)C(C)C)c1 ZINC000055714352 386186444 /nfs/dbraw/zinc/18/64/44/386186444.db2.gz PWLHWNDLMYRILH-UHFFFAOYSA-N 0 0 219.284 2.846 40 30 BFEBRN CC(C)n1c(C#N)cc(N)c1OC(C)(C)C ZINC000225875227 386224284 /nfs/dbraw/zinc/22/42/84/386224284.db2.gz SHCCDUVLFQYHJY-UHFFFAOYSA-N 0 0 221.304 2.700 40 30 BFEBRN CC(C)(C)OC(=O)N1O[C@@H]1c1ccc(C#N)cc1 ZINC000004262258 386392835 /nfs/dbraw/zinc/39/28/35/386392835.db2.gz ACXPNVRTMHEHMQ-ZRKZCGFPSA-N 0 0 246.266 2.739 40 30 BFEBRN FC(F)(F)C(F)(C[C@H]1CO1)C(F)(F)F ZINC000004979052 386482426 /nfs/dbraw/zinc/48/24/26/386482426.db2.gz ZCSHSWXXDMBWOP-VKHMYHEASA-N 0 0 226.091 2.608 40 30 BFEBRN C=CCOc1ccnc(-c2ccccc2)n1 ZINC000001569495 386640529 /nfs/dbraw/zinc/64/05/29/386640529.db2.gz TZXVVKAADCAVOK-UHFFFAOYSA-N 0 0 212.252 2.708 40 30 BFEBRN C=CCOC(=O)/C(C)=C\c1ccccc1 ZINC000001695482 386643985 /nfs/dbraw/zinc/64/39/85/386643985.db2.gz ZMSRPUQGLIJHCY-KHPPLWFESA-N 0 0 202.253 2.819 40 30 BFEBRN C=C(C)CNC(=S)Nc1c(F)cccc1F ZINC000019075149 386771450 /nfs/dbraw/zinc/77/14/50/386771450.db2.gz DWLOFAKDBIZAPV-UHFFFAOYSA-N 0 0 242.294 2.827 40 30 BFEBRN CCCC(=O)n1cc(C#N)c2ccccc21 ZINC000226361371 388350345 /nfs/dbraw/zinc/35/03/45/388350345.db2.gz KGSSCCGZVAOAEP-UHFFFAOYSA-N 0 0 212.252 2.953 40 30 BFEBRN CC(=O)c1ccc(C#N)c(Br)c1 ZINC000040433996 388415954 /nfs/dbraw/zinc/41/59/54/388415954.db2.gz RDSQFNDEGYBDJD-UHFFFAOYSA-N 0 0 224.057 2.523 40 30 BFEBRN N#Cc1cccc(-c2nc(-c3cccnc3)no2)c1 ZINC000078938112 388686548 /nfs/dbraw/zinc/68/65/48/388686548.db2.gz HGFXDSQLRSWUBO-UHFFFAOYSA-N 0 0 248.245 2.670 40 30 in-vitro BFEBRN COc1c(C#N)cc(C)c(C)c1Br ZINC000057340069 388621308 /nfs/dbraw/zinc/62/13/08/388621308.db2.gz PQURJXIJWWKRAJ-UHFFFAOYSA-N 0 0 240.100 2.946 40 30 BFEBRN CC(=NNc1ccccc1)c1ccccn1 ZINC000254292786 388634269 /nfs/dbraw/zinc/63/42/69/388634269.db2.gz IAHWYHYXNQDZNV-UHFFFAOYSA-N 0 0 211.268 2.918 40 30 BFEBRN CCc1ccc(C#N)n1-c1cccc(C)n1 ZINC000225303154 388657911 /nfs/dbraw/zinc/65/79/11/388657911.db2.gz XESLKTPUNYHLIP-UHFFFAOYSA-N 0 0 211.268 2.615 40 30 BFEBRN Cc1nc2cc(Cl)c(C#N)cc2nc1C ZINC000225732477 388842941 /nfs/dbraw/zinc/84/29/41/388842941.db2.gz GAFARGYDBPQREG-UHFFFAOYSA-N 0 0 217.659 2.772 40 30 BFEBRN CC[C@@H](C)n1nc(C(C)(C)C)c(C#N)c1N ZINC000225832686 388847306 /nfs/dbraw/zinc/84/73/06/388847306.db2.gz OSVKBQUMECKEEL-MRVPVSSYSA-N 0 0 220.320 2.605 40 30 BFEBRN C[C@H]1CCCCN1c1ccc(N)cc1C#N ZINC000020135188 132212936 /nfs/dbraw/zinc/21/29/36/132212936.db2.gz IHQYMXMXICGDSF-JTQLQIEISA-N 0 0 215.300 2.519 40 30 BFEBRN C[C@H]1CCCCN1c1ccc(C#N)cc1N ZINC000022124374 132285523 /nfs/dbraw/zinc/28/55/23/132285523.db2.gz NPEGKGABRQRYKQ-JTQLQIEISA-N 0 0 215.300 2.519 40 30 BFEBRN O/N=C1/CCC[C@H]1N1CCCc2ccccc21 ZINC000100986917 132433429 /nfs/dbraw/zinc/43/34/29/132433429.db2.gz WKHGUDQTJHQWHU-QAALXFNPSA-N 0 0 230.311 2.822 40 30 BFEBRN Cl[C@]12CCCC(Cl)(Cl)[C@H]1O2 ZINC000002164292 133444169 /nfs/dbraw/zinc/44/41/69/133444169.db2.gz AIPINVBKJYKCOI-XINAWCOVSA-N 0 0 201.480 2.678 40 30 BFEBRN CC(C)n1cccc1C(=O)N[C@@H](C#N)C(C)(C)C ZINC000120803993 134639572 /nfs/dbraw/zinc/63/95/72/134639572.db2.gz OJAIYIHRMOOOTD-LBPRGKRZSA-N 0 0 247.342 2.737 40 30 BFEBRN C=CCSc1nnc(C)n1-c1ccc(F)cc1 ZINC000409092501 134819105 /nfs/dbraw/zinc/81/91/05/134819105.db2.gz WMBHMZSBTKQRMO-UHFFFAOYSA-N 0 0 249.314 2.993 40 30 BFEBRN CC(C)COc1cc(O)c(C#N)cc1Cl ZINC000072226007 322908952 /nfs/dbraw/zinc/90/89/52/322908952.db2.gz QVAOHHCSUFCRFN-UHFFFAOYSA-N 0 0 225.675 2.952 40 30 BFEBRN C(=Nc1nc[nH]n1)c1cccc2ccccc12 ZINC000016526175 166229937 /nfs/dbraw/zinc/22/99/37/166229937.db2.gz DVXLIIPIMNNLEB-RIYZIHGNSA-N 0 0 222.251 2.709 40 30 BFEBRN C=CCN(CC=C)P(=O)(OCC)OCC ZINC000001731306 166337755 /nfs/dbraw/zinc/33/77/55/166337755.db2.gz OOMVZLLTDSBNPC-UHFFFAOYSA-N 0 0 233.248 2.842 40 30 BFEBRN C=CCNC(=O)c1cc2cccc(C)c2o1 ZINC000139462944 166391577 /nfs/dbraw/zinc/39/15/77/166391577.db2.gz XBWQCWKANJSSJO-UHFFFAOYSA-N 0 0 215.252 2.657 40 30 BFEBRN CC/N=C(\C)c1cc2ccccc2oc1=O ZINC000005396362 167862388 /nfs/dbraw/zinc/86/23/88/167862388.db2.gz ZKCUKYWRXSTEPF-NTEUORMPSA-N 0 0 215.252 2.622 40 30 BFEBRN CC1=CC(=C2C=CC(=O)C=C2)C=C(C)N1C ZINC000004683414 168091725 /nfs/dbraw/zinc/09/17/25/168091725.db2.gz LDSXDRWWZDIPOT-UHFFFAOYSA-N 0 0 213.280 2.731 40 30 BFEBRN CCOC(=O)C(Cl)=NNc1ccccc1C ZINC000100207337 170182726 /nfs/dbraw/zinc/18/27/26/170182726.db2.gz JHOCJALLQHWBON-UVTDQMKNSA-N 0 0 240.690 2.522 40 30 BFEBRN CCOC(=O)C(C#N)([C@H]1C=CCC1)[C@H]1C=CCC1 ZINC000001726874 170185645 /nfs/dbraw/zinc/18/56/45/170185645.db2.gz GHEBDCIPYWUVHU-STQMWFEESA-N 0 0 245.322 2.992 40 30 BFEBRN CCOc1cccc(OCC)c1C(=O)CC#N ZINC000113704495 170583023 /nfs/dbraw/zinc/58/30/23/170583023.db2.gz CBMRXSYLCOMUHW-UHFFFAOYSA-N 0 0 233.267 2.580 40 30 BFEBRN CC[C@H](C)NC(=S)Nc1ccc(CC#N)cc1 ZINC000225271027 171339417 /nfs/dbraw/zinc/33/94/17/171339417.db2.gz ZENPQEOUVNLANC-JTQLQIEISA-N 0 0 247.367 2.838 40 30 BFEBRN CCn1c(C#N)ccc1Cc1ccccc1 ZINC000226027339 172133092 /nfs/dbraw/zinc/13/30/92/172133092.db2.gz AFWGEYFXDSSWLG-UHFFFAOYSA-N 0 0 210.280 2.970 40 30 BFEBRN CNC(=S)NN=C1CCC(C(C)(C)C)CC1 ZINC000006298123 173315441 /nfs/dbraw/zinc/31/54/41/173315441.db2.gz KWTWIBFHQKKWQK-UHFFFAOYSA-N 0 0 241.404 2.673 40 30 BFEBRN CNC(=S)N/N=C/C1=C(Cl)CCCCC1 ZINC000005510485 173315854 /nfs/dbraw/zinc/31/58/54/173315854.db2.gz WJNSJZCZSLMHTP-NTUHNPAUSA-N 0 0 245.779 2.523 40 30 BFEBRN COC(=O)CCCCCCC1=CCCC1=O ZINC000002575269 173530407 /nfs/dbraw/zinc/53/04/07/173530407.db2.gz KDHIOWQSFJTRQG-UHFFFAOYSA-N 0 0 224.300 2.789 40 30 BFEBRN COc1cc([C@@H](C#N)c2ccccc2)ccc1N ZINC000001597905 175012893 /nfs/dbraw/zinc/01/28/93/175012893.db2.gz ZTSPBYDIKUOLPX-ZDUSSCGKSA-N 0 0 238.290 2.933 40 30 BFEBRN COc1cc2c(cc1OC)/C(=N\O)CCCC2 ZINC000012417598 175023358 /nfs/dbraw/zinc/02/33/58/175023358.db2.gz IEMVMJLWBFBJAS-KAMYIIQDSA-N 0 0 235.283 2.609 40 30 BFEBRN COc1ccc(-n2cccc2C(=O)CC#N)cc1 ZINC000085396832 175044298 /nfs/dbraw/zinc/04/42/98/175044298.db2.gz UYMWXBWHTIBKJB-UHFFFAOYSA-N 0 0 240.262 2.582 40 30 BFEBRN COc1ccc(CC2(C#N)CCOCC2)cc1 ZINC000085652888 175087917 /nfs/dbraw/zinc/08/79/17/175087917.db2.gz FGORSRKTURQGIR-UHFFFAOYSA-N 0 0 231.295 2.558 40 30 BFEBRN CCSc1nc2c(cc1C#N)N1CCC2CC1 ZINC000028632146 323339942 /nfs/dbraw/zinc/33/99/42/323339942.db2.gz NIGKLMSFRPCBGX-UHFFFAOYSA-N 0 0 245.351 2.763 40 30 BFEBRN O=C1CCC/C1=C/c1ccc([N+](=O)[O-])cc1 ZINC000001685390 518202389 /nfs/dbraw/zinc/20/23/89/518202389.db2.gz PFSPXVYIKPTEGN-NTMALXAHSA-N 0 0 217.224 2.731 40 30 BFEBRN CC(=NO)c1cccc(C(F)(F)F)c1 ZINC000252462205 519350589 /nfs/dbraw/zinc/35/05/89/519350589.db2.gz QQGVWMIRCZEUBB-UHFFFAOYSA-N 0 0 203.163 2.904 40 30 BFEBRN CC(=O)C=C1CCN(C(=O)OC(C)(C)C)CC1 ZINC000114694293 519372382 /nfs/dbraw/zinc/37/23/82/519372382.db2.gz DVXZTYVDRMTHSV-UHFFFAOYSA-N 0 0 239.315 2.533 40 30 BFEBRN CCCCCCCCNC(=S)n1cccn1 ZINC000059663609 520035572 /nfs/dbraw/zinc/03/55/72/520035572.db2.gz ICBQWVLDIZYBEW-UHFFFAOYSA-N 0 0 239.388 2.966 40 30 BFEBRN O=CCCc1cc(F)cc(Br)c1 ZINC000084193857 527140329 /nfs/dbraw/zinc/14/03/29/527140329.db2.gz PMBPUMYFFOPDFB-UHFFFAOYSA-N 0 0 231.064 2.720 40 30 BFEBRN