smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=CCOc1c(OC)cc(C=C)cc1OC ZINC000095437192 398189409 /nfs/dbraw/zinc/18/94/09/398189409.db2.gz UUKSJIKZCUHBQK-UHFFFAOYSA-N 0 0 220.268 2.912 50 30 BFEARN Cc1cc(NC2=CC(=O)C[C@@H](C(C)C)C2)no1 ZINC000005212360 178153477 /nfs/dbraw/zinc/15/34/77/178153477.db2.gz UAMVJVDKAWBCCN-JTQLQIEISA-N 0 0 234.299 2.914 50 30 BFEARN CC[C@H](CC#N)OC(=O)c1ccccc1OC ZINC000170605101 361797107 /nfs/dbraw/zinc/79/71/07/361797107.db2.gz ORGKNQUOSAETAO-SNVBAGLBSA-N 0 0 233.267 2.544 50 30 BFEARN Cc1cc2c(ncnc2SCC#N)s1 ZINC000004488357 178281829 /nfs/dbraw/zinc/28/18/29/178281829.db2.gz KTRVCTWSSRPXSF-UHFFFAOYSA-N 0 0 221.310 2.615 50 30 BFEARN Cc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1 ZINC000004291285 178369014 /nfs/dbraw/zinc/36/90/14/178369014.db2.gz WWGUUDGKKDWVGO-VMPITWQZSA-N 0 0 226.279 2.625 50 30 BFEARN O=[N+]([O-])c1cccc(/N=C/c2ccc[nH]2)c1 ZINC000000096009 342674083 /nfs/dbraw/zinc/67/40/83/342674083.db2.gz LXPCHAVAMMUCJP-MDWZMJQESA-N 0 0 215.212 2.674 50 30 BFEARN CC(=O)OC(C)(C)C(=O)/C=C/c1ccccc1 ZINC000000294615 342682565 /nfs/dbraw/zinc/68/25/65/342682565.db2.gz WEZGWFGVKJJUNO-MDZDMXLPSA-N 0 0 232.279 2.611 50 30 BFEARN Cc1cc(C)n(N=C2CCCCC2)c(=O)c1C#N ZINC000000478626 342688522 /nfs/dbraw/zinc/68/85/22/342688522.db2.gz RARGZCKMIJRSRG-UHFFFAOYSA-N 0 0 243.310 2.505 50 30 BFEARN Fc1ccccc1C#CI ZINC000138820472 342696595 /nfs/dbraw/zinc/69/65/95/342696595.db2.gz XJTSBOYVAFJJSV-UHFFFAOYSA-N 0 0 246.022 2.570 50 30 BFEARN C(=CN=Nc1ccccn1)Cc1ccco1 ZINC000001923319 342713726 /nfs/dbraw/zinc/71/37/26/342713726.db2.gz JCKFWGUZPODCQJ-HNBAAQFOSA-N 0 0 213.240 2.786 50 30 BFEARN CCCCCCCCC[C@@H]1O[C@H]1CO ZINC000002023123 342714666 /nfs/dbraw/zinc/71/46/66/342714666.db2.gz WFHRKQDHNGOVPA-RYUDHWBXSA-N 0 0 200.322 2.887 50 30 BFEARN COc1ccc(OC[C@@H]2CO2)c(C(C)(C)C)c1 ZINC000004200170 342743636 /nfs/dbraw/zinc/74/36/36/342743636.db2.gz RRKQNGXFJBCGKI-NSHDSACASA-N 0 0 236.311 2.770 50 30 BFEARN Nc1ccc(C(=O)/C=C\c2ccncc2)cc1 ZINC000004531798 342748783 /nfs/dbraw/zinc/74/87/83/342748783.db2.gz RCUGSZKISDCJQH-BHQIHCQQSA-N 0 0 224.263 2.560 50 30 BFEARN FC(F)C(F)(F)COC(F)(F)C(F)F ZINC000002530904 342722968 /nfs/dbraw/zinc/72/29/68/342722968.db2.gz HCBRSIIGBBDDCD-UHFFFAOYSA-N 0 0 232.070 2.761 50 30 BFEARN Cc1cccc(/N=C2\NC(=O)c3ccccc32)c1 ZINC000003130688 342730908 /nfs/dbraw/zinc/73/09/08/342730908.db2.gz UJCSPXRFDQJWRR-UHFFFAOYSA-N 0 0 236.274 2.817 50 30 BFEARN O=C1CCCCC1=NNc1ccc(F)cc1 ZINC000004951795 342754973 /nfs/dbraw/zinc/75/49/73/342754973.db2.gz PQLGJYWEBWNBLE-PTNGSMBKSA-N 0 0 220.247 2.737 50 30 BFEARN CCCCC/C(=N\O)c1ccc(O)cc1O ZINC000005417769 342763678 /nfs/dbraw/zinc/76/36/78/342763678.db2.gz LYVREWSQGUBDKS-ACCUITESSA-N 0 0 223.272 2.856 50 30 BFEARN C#Cc1cccc(NC(=O)N(C)[C@@H](C)C2CC2)c1 ZINC000040526888 538971889 /nfs/dbraw/zinc/97/18/89/538971889.db2.gz DSHLPZFZVPCTDC-NSHDSACASA-N 0 0 242.322 2.930 50 30 BFEARN C=C(C)CCOC(=O)c1ccc2nccnc2c1 ZINC000097377084 342791975 /nfs/dbraw/zinc/79/19/75/342791975.db2.gz WMPBKOWBRZFWKK-UHFFFAOYSA-N 0 0 242.278 2.753 50 30 BFEARN C#CCNC(=O)C1(c2cccc(Cl)c2)CCC1 ZINC000044906980 538990625 /nfs/dbraw/zinc/99/06/25/538990625.db2.gz ZGVYEQTUIHFAFA-UHFFFAOYSA-N 0 0 247.725 2.511 50 30 BFEARN CCC[C@@]1(C)O[C@@]1(CCC)C(=O)OCC ZINC000211892699 539027307 /nfs/dbraw/zinc/02/73/07/539027307.db2.gz DCUSFYHIRJFPOG-NEPJUHHUSA-N 0 0 214.305 2.677 50 30 BFEARN Cc1oc(-c2cccs2)nc1CC#N ZINC000011585030 342841626 /nfs/dbraw/zinc/84/16/26/342841626.db2.gz KOYCQWXFCNCUSM-UHFFFAOYSA-N 0 0 204.254 2.778 50 30 BFEARN CCCCN(C)C(=O)Nc1ccc(C#N)cc1 ZINC000032779370 342874747 /nfs/dbraw/zinc/87/47/47/342874747.db2.gz IYYIZEIDAZCOAY-UHFFFAOYSA-N 0 0 231.299 2.822 50 30 BFEARN C[C@@H]1c2ccsc2CCN1CCC#N ZINC000032814859 342878238 /nfs/dbraw/zinc/87/82/38/342878238.db2.gz PVRWJNKBZCUKHN-SECBINFHSA-N 0 0 206.314 2.581 50 30 BFEARN Oc1ccc(C=Nc2ccccc2)c(O)c1O ZINC000254519671 398316991 /nfs/dbraw/zinc/31/69/91/398316991.db2.gz VHOVVVIQTPGKFP-UHFFFAOYSA-N 0 0 229.235 2.554 50 30 BFEARN O=C1c2ccsc2CC/C1=C\c1csnn1 ZINC000096403342 398317510 /nfs/dbraw/zinc/31/75/10/398317510.db2.gz XTMUGLMWKFSNQB-FNORWQNLSA-N 0 0 248.332 2.812 50 30 BFEARN CC(C)(C)OC(=O)Nc1cccc(C#N)c1 ZINC000019518080 342950496 /nfs/dbraw/zinc/95/04/96/342950496.db2.gz UEEFNFUJFIMRPZ-UHFFFAOYSA-N 0 0 218.256 2.905 50 30 BFEARN N#CCc1ccc(OCc2ccccn2)cc1 ZINC000019518472 342950815 /nfs/dbraw/zinc/95/08/15/342950815.db2.gz HEBWZJBTVOOMCU-UHFFFAOYSA-N 0 0 224.263 2.727 50 30 BFEARN C=C(C)COc1ccc(C=O)cc1OCC ZINC000019094243 187206099 /nfs/dbraw/zinc/20/60/99/187206099.db2.gz GJMOOYUPIDSNJK-UHFFFAOYSA-N 0 0 220.268 2.853 50 30 BFEARN CCN(CC)[C@@H](C#N)c1ccc(C)cc1 ZINC000019934154 342963532 /nfs/dbraw/zinc/96/35/32/342963532.db2.gz KTJHGWWXEMJYJF-ZDUSSCGKSA-N 0 0 202.301 2.902 50 30 BFEARN N#CCc1ccc(F)c(OC(F)(F)F)c1 ZINC000022016547 343035496 /nfs/dbraw/zinc/03/54/96/343035496.db2.gz YKZDFMRTJUSJDX-UHFFFAOYSA-N 0 0 219.137 2.790 50 30 BFEARN CN(C)c1ccc(C#C[Si](C)(C)C)cc1 ZINC000169877027 187226774 /nfs/dbraw/zinc/22/67/74/187226774.db2.gz CTEFXFPTVUQSHR-UHFFFAOYSA-N 0 0 217.388 2.982 50 30 BFEARN CC(C)c1nc(C#N)c(NCc2ccncc2)o1 ZINC000026458825 343105639 /nfs/dbraw/zinc/10/56/39/343105639.db2.gz ZVUDLKZPYJMUFQ-UHFFFAOYSA-N 0 0 242.282 2.677 50 30 BFEARN C=CCN(CC=C)C(=O)C1(C#N)CCCCC1 ZINC000044765205 136273039 /nfs/dbraw/zinc/27/30/39/136273039.db2.gz BNNCCPLWVWOULL-UHFFFAOYSA-N 0 0 232.327 2.661 50 30 BFEARN C#C[C@H](OC(=O)c1ccc(C)cc1)C1CC1 ZINC000089491205 187243581 /nfs/dbraw/zinc/24/35/81/187243581.db2.gz PSRTUUQJRSTJLW-ZDUSSCGKSA-N 0 0 214.264 2.564 50 30 BFEARN N#Cc1ccc(/C=C\C(=O)c2ccncc2)cc1 ZINC000004566608 187247320 /nfs/dbraw/zinc/24/73/20/187247320.db2.gz DFBDJVRRMZUGIM-WAYWQWQTSA-N 0 0 234.258 2.849 50 30 BFEARN COc1nc(C)c(-c2csc(C)n2)cc1C#N ZINC000000132400 187244607 /nfs/dbraw/zinc/24/46/07/187244607.db2.gz IZDYPXXJXKVBDC-UHFFFAOYSA-N 0 0 245.307 2.702 50 30 BFEARN CCOc1ccccc1CN=Nc1nccs1 ZINC000031854309 343225633 /nfs/dbraw/zinc/22/56/33/343225633.db2.gz WZIJEQCMZSTLST-ZROIWOOFSA-N 0 0 247.323 2.988 50 30 BFEARN CC(=O)O/N=C(C)/C=C/c1ccccc1 ZINC000013756808 187251104 /nfs/dbraw/zinc/25/11/04/187251104.db2.gz XZKLOHCAPLMVJQ-PEGOPYGQSA-N 0 0 203.241 2.639 50 30 BFEARN CCCCCCCCCC[S@@](=O)CCO ZINC000033354303 343251924 /nfs/dbraw/zinc/25/19/24/343251924.db2.gz FRMANNAMIQYSEN-HNNXBMFYSA-N 0 0 234.405 2.868 50 30 BFEARN CC(C)CO[C@H](C)C(=O)Nc1cccc(C#N)c1 ZINC000019847395 187252742 /nfs/dbraw/zinc/25/27/42/187252742.db2.gz JTCCLXJJZUXICM-LLVKDONJSA-N 0 0 246.310 2.558 50 30 BFEARN CC(C)=CC(=O)C[C@@](C)(O)c1ccccc1 ZINC000000183453 343268782 /nfs/dbraw/zinc/26/87/82/343268782.db2.gz DSWUMBKGTTUTAJ-CQSZACIVSA-N 0 0 218.296 2.820 50 30 BFEARN N#CCc1ccc(OCc2ccccc2N)cc1 ZINC000019399751 187251600 /nfs/dbraw/zinc/25/16/00/187251600.db2.gz KMSJZURABXHAFH-UHFFFAOYSA-N 0 0 238.290 2.914 50 30 BFEARN Cc1cc(Br)c(F)cc1C#N ZINC000026893605 187254610 /nfs/dbraw/zinc/25/46/10/187254610.db2.gz ULVCSNKNBWWEMI-UHFFFAOYSA-N 0 0 214.037 2.768 50 30 BFEARN COc1ccc(CC#N)cc1C(F)(F)F ZINC000038529714 343376008 /nfs/dbraw/zinc/37/60/08/343376008.db2.gz DJRVULCEMUTQLB-UHFFFAOYSA-N 0 0 215.174 2.780 50 30 BFEARN N#C[C@@H](c1ccccn1)c1ccccc1F ZINC000032012668 187256461 /nfs/dbraw/zinc/25/64/61/187256461.db2.gz FAXGMCWXNSTNQI-LLVKDONJSA-N 0 0 212.227 2.876 50 30 BFEARN C[C@H](C#N)CN(C)C(=O)c1ccc(Cl)cc1 ZINC000048087181 343570610 /nfs/dbraw/zinc/57/06/10/343570610.db2.gz FJEJPQVFSXOOLB-SECBINFHSA-N 0 0 236.702 2.572 50 30 BFEARN CCO/C=C/C(=O)c1c(F)cccc1F ZINC000082545884 537804734 /nfs/dbraw/zinc/80/47/34/537804734.db2.gz DSNFOTGWSHQFAY-VOTSOKGWSA-N 0 0 212.195 2.698 50 30 BFEARN C=C[C@H]1CC(=O)C=CN1C(=O)Oc1ccccc1 ZINC000096558738 343778461 /nfs/dbraw/zinc/77/84/61/343778461.db2.gz YCGRMQIZQJMOCO-NSHDSACASA-N 0 0 243.262 2.529 50 30 BFEARN N#Cc1ccc(N)c(-c2cccs2)c1 ZINC000238578779 537820189 /nfs/dbraw/zinc/82/01/89/537820189.db2.gz FGLSNAYDLMOOKK-UHFFFAOYSA-N 0 0 200.266 2.869 50 30 BFEARN C=C(C)CN(CC)C(=O)c1cccc(N(C)C)c1 ZINC000069515573 187276538 /nfs/dbraw/zinc/27/65/38/187276538.db2.gz JXIOAZQLVKOHDI-UHFFFAOYSA-N 0 0 246.354 2.791 50 30 BFEARN CC[C@H](CC#N)OC(=O)c1ccsc1 ZINC000188056255 343890129 /nfs/dbraw/zinc/89/01/29/343890129.db2.gz UZCPGXMIUFAWJF-SECBINFHSA-N 0 0 209.270 2.597 50 30 BFEARN CC[C@H](CC#N)OC(=O)c1cccc(F)c1 ZINC000188091491 343891246 /nfs/dbraw/zinc/89/12/46/343891246.db2.gz MGIICFWOZRRMMV-LLVKDONJSA-N 0 0 221.231 2.675 50 30 BFEARN C=CCCCNC(=O)c1cc[nH]c1C1CC1 ZINC000287013365 344118511 /nfs/dbraw/zinc/11/85/11/344118511.db2.gz JJULLLQTIGDZLQ-UHFFFAOYSA-N 0 0 218.300 2.588 50 30 BFEARN C#Cc1ccc(CN2CC(C(F)(F)F)C2)cc1 ZINC000585135901 344148076 /nfs/dbraw/zinc/14/80/76/344148076.db2.gz HSXYVMMTGCNHEO-UHFFFAOYSA-N 0 0 239.240 2.662 50 30 BFEARN CC(=O)c1ccc(C(=O)OCC(C)(C)C#N)cc1 ZINC000097084328 187289774 /nfs/dbraw/zinc/28/97/74/187289774.db2.gz FJGFHGKHTHOJDM-UHFFFAOYSA-N 0 0 245.278 2.596 50 30 BFEARN C=CC[C@@H](CC)NC(=O)NCc1cncc(C)c1 ZINC000252478624 187359405 /nfs/dbraw/zinc/35/94/05/187359405.db2.gz AQMFCGXDJVVZDZ-CYBMUJFWSA-N 0 0 247.342 2.544 50 30 BFEARN C=C(C)Cn1c(SC)nc2ccccc2c1=O ZINC000000234107 344651823 /nfs/dbraw/zinc/65/18/23/344651823.db2.gz PMJDNTCCOPJSEA-UHFFFAOYSA-N 0 0 246.335 2.695 50 30 BFEARN CC(=O)Nc1ccc(C2(C#N)CCCC2)cc1 ZINC000000244082 344658194 /nfs/dbraw/zinc/65/81/94/344658194.db2.gz LRXUAPSCUJTWCZ-UHFFFAOYSA-N 0 0 228.295 2.980 50 30 BFEARN C#C[C@](O)(c1ccccc1)c1ccc(OC)cc1 ZINC000000263398 344665414 /nfs/dbraw/zinc/66/54/14/344665414.db2.gz GFXPTJXRUZIADA-INIZCTEOSA-N 0 0 238.286 2.564 50 30 BFEARN C=C(C)Cc1cccc(C(=O)OCC)c1 ZINC000002567486 344677778 /nfs/dbraw/zinc/67/77/78/344677778.db2.gz WRSPUSPYGVMZKG-UHFFFAOYSA-N 0 0 204.269 2.982 50 30 BFEARN Cc1ccc(NN=C2COC(C)(C)CC2=O)cc1 ZINC000100668127 178711542 /nfs/dbraw/zinc/71/15/42/178711542.db2.gz NJKOKKQZGZQPAS-FOWTUZBSSA-N 0 0 246.310 2.531 50 30 BFEARN N#CCc1ccnc(Cl)c1C(F)(F)F ZINC000238563878 345077895 /nfs/dbraw/zinc/07/78/95/345077895.db2.gz KDCBGGREUFUEEE-UHFFFAOYSA-N 0 0 220.581 2.820 50 30 BFEARN Cc1cccc(C(=O)Nc2cccc(C#N)c2)n1 ZINC000013015533 345078463 /nfs/dbraw/zinc/07/84/63/345078463.db2.gz NTKJZGBDTQJLLP-UHFFFAOYSA-N 0 0 237.262 2.514 50 30 BFEARN C/C(=N\O)c1ccc2ccccc2c1O ZINC000000025885 187301039 /nfs/dbraw/zinc/30/10/39/187301039.db2.gz IZFPWYLXBWCBIN-MDWZMJQESA-N 0 0 201.225 2.744 50 30 BFEARN Cc1ccnc(/N=C/c2ccccc2O)c1 ZINC000001768217 187301527 /nfs/dbraw/zinc/30/15/27/187301527.db2.gz XCRFLWQHRLBXSU-OQLLNIDSSA-N 0 0 212.252 2.846 50 30 BFEARN CC(NCC(C)C)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000100749366 187301817 /nfs/dbraw/zinc/30/18/17/187301817.db2.gz QFFGXFNSDYQHQI-FKRDJJHYSA-N 0 0 221.344 2.751 50 30 biogenic BFEARN CC(C)(C)[C@@](C)(C#N)NC(=O)c1ccsc1 ZINC000095997540 345686795 /nfs/dbraw/zinc/68/67/95/345686795.db2.gz MHKUMBSJHLZZGW-GFCCVEGCSA-N 0 0 236.340 2.806 50 30 BFEARN Cc1ccc2[nH]c3c(c2c1)CC/C3=N\O ZINC000100485005 178935751 /nfs/dbraw/zinc/93/57/51/178935751.db2.gz FQBSVYUVIDQJLF-SDNWHVSQSA-N 0 0 200.241 2.601 50 30 biogenic BFEARN Cc1cccc(/N=C/c2ccccc2O)n1 ZINC000017060217 187311690 /nfs/dbraw/zinc/31/16/90/187311690.db2.gz VERGMQGYQKKMCK-NTEUORMPSA-N 0 0 212.252 2.846 50 30 BFEARN C=CCN1C(=S)N=NC1c1ccc(F)cc1 ZINC000002379826 187364314 /nfs/dbraw/zinc/36/43/14/187364314.db2.gz DMSRFFUUYVAHRE-UHFFFAOYSA-N 0 0 235.287 2.559 50 30 BFEARN C=CCN(Cc1ccnn1C)c1ccccc1 ZINC000191971880 346075348 /nfs/dbraw/zinc/07/53/48/346075348.db2.gz DATCYUNHRUGSMU-UHFFFAOYSA-N 0 0 227.311 2.613 50 30 BFEARN N#Cc1cccc(CNc2ccncc2F)c1 ZINC000192150813 187314397 /nfs/dbraw/zinc/31/43/97/187314397.db2.gz ACRVHVFTLGOXIA-UHFFFAOYSA-N 0 0 227.242 2.704 50 30 BFEARN C=CCc1cc(Br)ccc1O ZINC000001562053 187364692 /nfs/dbraw/zinc/36/46/92/187364692.db2.gz SWBCZCKHMGPYIP-UHFFFAOYSA-N 0 0 213.074 2.883 50 30 BFEARN C#CCOc1c(Cl)cc(C=O)cc1Cl ZINC000002727072 187319183 /nfs/dbraw/zinc/31/91/83/187319183.db2.gz GBYFSVNODFASGY-UHFFFAOYSA-N 0 0 229.062 2.818 50 30 BFEARN Cc1cccc(N(CCC#N)CCC#N)c1 ZINC000002163494 179118249 /nfs/dbraw/zinc/11/82/49/179118249.db2.gz KOLCFYBQZNXWET-UHFFFAOYSA-N 0 0 213.284 2.629 50 30 BFEARN N#CCCC[S@@](=O)CC1CCCCC1 ZINC000187070623 346553840 /nfs/dbraw/zinc/55/38/40/346553840.db2.gz VNGPCCBBIZRPJL-CQSZACIVSA-N 0 0 213.346 2.619 50 30 BFEARN Cc1cccc(Nc2ncncc2C#N)c1C ZINC000000068715 179159825 /nfs/dbraw/zinc/15/98/25/179159825.db2.gz VSZSZIFCSFNAEP-UHFFFAOYSA-N 0 0 224.267 2.709 50 30 BFEARN CSc1n[nH]c(-c2cccs2)c1C#N ZINC000000171540 347389546 /nfs/dbraw/zinc/38/95/46/347389546.db2.gz JRWIICVCNYVQNK-UHFFFAOYSA-N 0 0 221.310 2.732 50 30 BFEARN C=C[C@H](CC)OC(=O)c1ccc2nccnc2c1 ZINC000195563186 347646651 /nfs/dbraw/zinc/64/66/51/347646651.db2.gz HXYPBZYCLGQCRT-LLVKDONJSA-N 0 0 242.278 2.751 50 30 BFEARN N#Cc1ccc(Oc2cccnc2)c([N+](=O)[O-])c1 ZINC000009220873 190977938 /nfs/dbraw/zinc/97/79/38/190977938.db2.gz DAFXDWRRIIKBGK-UHFFFAOYSA-N 0 0 241.206 2.654 50 30 BFEARN CCC[C@]1(C(=O)OCC)O[C@@]1(C)CC(C)C ZINC000211970448 538059901 /nfs/dbraw/zinc/05/99/01/538059901.db2.gz VGJJOZJIBFDZRP-QWHCGFSZSA-N 0 0 228.332 2.923 50 30 BFEARN CCC[C@]1(C(=O)OCC)O[C@@]1(C)C(C)(C)C ZINC000212046417 538063409 /nfs/dbraw/zinc/06/34/09/538063409.db2.gz LXPBJSGLJNJYAI-QWHCGFSZSA-N 0 0 228.332 2.923 50 30 BFEARN Cc1nc2sc(C#N)c(N)c2c(C)c1C ZINC000000050204 180115276 /nfs/dbraw/zinc/11/52/76/180115276.db2.gz DCAJTYVEAQDBII-UHFFFAOYSA-N 0 0 217.297 2.675 50 30 BFEARN Cc1nc2sc(C#N)c(N)c2c2c1CCCC2 ZINC000000549032 180116301 /nfs/dbraw/zinc/11/63/01/180116301.db2.gz YIQFKXXUIGWLPB-UHFFFAOYSA-N 0 0 243.335 2.937 50 30 aggregator BFEARN N#Cc1ccc(-c2nc3cc(C#N)ccc3[nH]2)cc1 ZINC000105668503 191068002 /nfs/dbraw/zinc/06/80/02/191068002.db2.gz JNLJKTGFGYSDIO-UHFFFAOYSA-N 0 0 244.257 2.973 50 30 BFEARN Cc1ncc2c(c1C#N)-c1ccccc1OC2 ZINC000005587299 180175684 /nfs/dbraw/zinc/17/56/84/180175684.db2.gz DBSGFGKGZLPGTF-UHFFFAOYSA-N 0 0 222.247 2.821 50 30 BFEARN CC(Cl)=NOC(=O)Nc1ccccc1F ZINC000100091943 191062134 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/nfs/dbraw/zinc/44/06/35/177440635.db2.gz HQAJLDUHPSSFDV-CQSZACIVSA-N 0 0 223.279 2.932 50 30 BFEARN Cc1c(/C=C2\Cc3ccccc3C2=O)cnn1C ZINC000166637367 177555022 /nfs/dbraw/zinc/55/50/22/177555022.db2.gz GGNKNNBZTFHASP-XYOKQWHBSA-N 0 0 238.290 2.551 50 30 BFEARN N#Cc1ccc2c(c1)[C@H]1[C@H]3[C@@H]2[C@H]3[C@H]2C=C[C@H]21 ZINC000247655294 268223143 /nfs/dbraw/zinc/22/31/43/268223143.db2.gz OVXKINMQQCFJOD-JSPKAECFSA-N 0 0 205.260 2.801 50 30 BFEARN CCc1ccccc1C(=O)N(C)C1(C#N)CCC1 ZINC000096005830 322948563 /nfs/dbraw/zinc/94/85/63/322948563.db2.gz NBVGKQCXJILYOB-UHFFFAOYSA-N 0 0 242.322 2.767 50 30 BFEARN C/C(=N\N=C(/C)c1cccnc1)c1cccnc1 ZINC000012342964 322819508 /nfs/dbraw/zinc/81/95/08/322819508.db2.gz AUVSPPFSWHBKLQ-JYFOCSDGSA-N 0 0 238.294 2.710 50 30 BFEARN CCCCC[C@H]1/C(=N\O)CC[C@@H]1CC(=O)OC ZINC000100742292 488079248 /nfs/dbraw/zinc/07/92/48/488079248.db2.gz NMOXUEJWSISUMP-JIXRIMAPSA-N 0 0 241.331 2.986 50 30 biogenic BFEARN Cn1ncc2c1CC/C(=C/c1ccccc1)C2=O ZINC000047313365 487779350 /nfs/dbraw/zinc/77/93/50/487779350.db2.gz PTSLBEOBOOBLFN-XFXZXTDPSA-N 0 0 238.290 2.633 50 30 BFEARN C=CC(F)(F)C(F)(F)Br ZINC000002584272 488178245 /nfs/dbraw/zinc/17/82/45/488178245.db2.gz GVCWGFZDSIWLMO-UHFFFAOYSA-N 0 0 206.964 2.795 50 30 BFEARN CC(C)(C)OC(=O)N1CCC2(C[C@@H]2C#N)CC1 ZINC000071788988 490278239 /nfs/dbraw/zinc/27/82/39/490278239.db2.gz MYXLXKKWRQMPOP-SNVBAGLBSA-N 0 0 236.315 2.547 50 30 BFEARN C#CCN(CC#C)C(=O)/C(F)=C/C1CCCCC1 ZINC000328592890 518255283 /nfs/dbraw/zinc/25/52/83/518255283.db2.gz DRHKVOYNQHXAMS-OWBHPGMISA-N 0 0 247.313 2.515 50 30 BFEARN C=C(C)CN(CC)Cc1nnc(-c2ccco2)o1 ZINC000058013806 518600434 /nfs/dbraw/zinc/60/04/34/518600434.db2.gz KFVFRSQTUGRAKK-UHFFFAOYSA-N 0 0 247.298 2.728 50 30 BFEARN C=CC(=O)NCc1cc2c(cc1OC)C[C@H](C)O2 ZINC000328594278 518656068 /nfs/dbraw/zinc/65/60/68/518656068.db2.gz OXJWVSJTIDHARA-VIFPVBQESA-N 0 0 247.294 2.661 50 30 BFEARN C=CC(=O)NCc1ccccc1-n1ccc(C)n1 ZINC000328596914 518656376 /nfs/dbraw/zinc/65/63/76/518656376.db2.gz 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N#C[C@H](C(=O)CC1CCCC1)c1ccc(F)cn1 ZINC000080419242 526504868 /nfs/dbraw/zinc/50/48/68/526504868.db2.gz VTWFMJWXNKULEW-LBPRGKRZSA-N 0 0 246.285 2.977 50 30 BFEARN N=C(Nc1ccccc1)c1ccc([N+](=O)[O-])cc1 ZINC000096026726 526812242 /nfs/dbraw/zinc/81/22/42/526812242.db2.gz CGHFZKMZCISGOY-UHFFFAOYSA-N 0 0 241.250 2.632 50 30 BFEARN O=C1c2ccccc2OC/C1=C/c1cccnc1 ZINC000098053789 527134294 /nfs/dbraw/zinc/13/42/94/527134294.db2.gz RSRTZKSNVLICES-WQLSENKSSA-N 0 0 237.258 2.740 50 30 BFEARN ON=C(c1ccccc1)[C@H](O)c1ccccc1 ZINC000252444116 527643494 /nfs/dbraw/zinc/64/34/94/527643494.db2.gz WAKHLWOJMHVUJC-CQSZACIVSA-N 0 0 227.263 2.599 50 30 BFEARN ON=C(c1ccccc1)[C@@H](O)c1ccccc1 ZINC000252444115 527643870 /nfs/dbraw/zinc/64/38/70/527643870.db2.gz WAKHLWOJMHVUJC-AWEZNQCLSA-N 0 0 227.263 2.599 50 30 BFEARN CC[C@]1(CO)CCCN(c2ccc(C#N)cc2)C1 ZINC000302420727 535951043 /nfs/dbraw/zinc/95/10/43/535951043.db2.gz MXFOPTAUIBIKBI-HNNXBMFYSA-N 0 0 244.338 2.547 50 30 BFEARN COc1ccc(Cl)c2c1N(CC#N)CCC2 ZINC000069537633 536545655 /nfs/dbraw/zinc/54/56/55/536545655.db2.gz WJMWBWVVGMQXMY-UHFFFAOYSA-N 0 0 236.702 2.625 50 30 BFEARN N#Cc1cccc(S[C@@H]2CCCC[C@H]2O)c1 ZINC000093904389 566456346 /nfs/dbraw/zinc/45/63/46/566456346.db2.gz YCSDBGTWRUKYCL-CHWSQXEVSA-N 0 0 233.336 2.954 50 30 BFEARN C/C=C\c1ccc(OC[C@@H]2CO2)c(OC)c1 ZINC000016930937 583404731 /nfs/dbraw/zinc/40/47/31/583404731.db2.gz GRKBETVXAMQRSR-BYCRGOAPSA-N 0 0 220.268 2.506 50 30 BFEARN C[C@H](S)c1ccc2c(c1)OCCCO2 ZINC000020476646 584883054 /nfs/dbraw/zinc/88/30/54/584883054.db2.gz SLJTTWCJTHCCAX-QMMMGPOBSA-N 0 0 210.298 2.839 50 30 BFEARN C=C(C)[C@H]1CC=C(CN2CCOCC2)CC1 ZINC000023281333 632770489 /nfs/dbraw/zinc/77/04/89/632770489.db2.gz LKTHUGNSRDBLRF-AWEZNQCLSA-N 0 0 221.344 2.621 50 30 BFEARN C=C(C)[C@@H]1CC=C(CN2CCOCC2)CC1 ZINC000023281335 632771548 /nfs/dbraw/zinc/77/15/48/632771548.db2.gz LKTHUGNSRDBLRF-CQSZACIVSA-N 0 0 221.344 2.621 50 30 BFEARN CCCc1[nH]nc2c1C(=NO)CC(C)(C)C2 ZINC000103337979 633152731 /nfs/dbraw/zinc/15/27/31/633152731.db2.gz LMBUFSHRHWDKOE-GDNBJRDFSA-N 0 0 221.304 2.513 50 30 BFEARN O=[N+]([O-])c1ccccc1N=NC1C[C@@H]2CC=C[C@H]12 ZINC000254631895 642732376 /nfs/dbraw/zinc/73/23/76/642732376.db2.gz MQGJLLGDRSSQQU-UWVGGRQHSA-N 0 0 243.266 2.959 50 30 BFEARN NN=Cc1ccc(-c2cccs2)s1 ZINC000254738452 642737095 /nfs/dbraw/zinc/73/70/95/642737095.db2.gz CLGZFSDFMZJTJI-UHFFFAOYSA-N 0 0 208.311 2.769 50 30 BFEARN CCOc1cccc(/C=N/c2ccccn2)c1O ZINC000000438592 642773909 /nfs/dbraw/zinc/77/39/09/642773909.db2.gz YYZODCUIDXEDDU-MHWRWJLKSA-N 0 0 242.278 2.937 50 30 BFEARN Cc1ccc(S(=O)(=O)OC2CCCC2)cc1 ZINC000001769423 643206210 /nfs/dbraw/zinc/20/62/10/643206210.db2.gz ZWOQVPFVARFZSF-UHFFFAOYSA-N 0 0 240.324 2.643 50 30 BFEARN Cc1ccc2c(c1)C(=O)/C(=C\c1cnn(C)c1)C2 ZINC000096404851 644810551 /nfs/dbraw/zinc/81/05/51/644810551.db2.gz BJRYKOZXYPPCSV-MLPAPPSSSA-N 0 0 238.290 2.551 50 30 BFEARN N#Cc1cccnc1NCCCC[C@H]1CCCO1 ZINC000826796109 968678818 /nfs/dbraw/zinc/67/88/18/968678818.db2.gz NRHJZSSPNGBXEJ-ZDUSSCGKSA-N 0 0 245.326 2.714 50 30 BFEARN Cc1ccsc1COc1ncccc1C#N ZINC000585655195 973923667 /nfs/dbraw/zinc/92/36/67/973923667.db2.gz WLUNFWIOBVXKKB-UHFFFAOYSA-N 0 0 230.292 2.902 50 30 BFEARN COc1ncnc(C)c1C#CCC1CCCC1 ZINC001506405509 988773622 /nfs/dbraw/zinc/77/36/22/988773622.db2.gz BZTVUMAUKRSMKP-UHFFFAOYSA-N 0 0 230.311 2.725 50 30 BFEARN C#Cc1cc(Br)ccc1OCC ZINC001529596285 990357756 /nfs/dbraw/zinc/35/77/56/990357756.db2.gz GVOJUAPQBOFKOC-UHFFFAOYSA-N 0 0 225.085 2.829 50 30 BFEARN CC(C)[C@@H](C#N)NC(=O)C[C@@H](C)C(C)(C)C ZINC000070981079 167340955 /nfs/dbraw/zinc/34/09/55/167340955.db2.gz OIPWYTZJZRJUIN-GHMZBOCLSA-N 0 0 224.348 2.723 50 30 BFEARN Cc1cc(Cl)c(C(=O)NC2(C#N)CC2)cc1C ZINC000097080322 178060783 /nfs/dbraw/zinc/06/07/83/178060783.db2.gz HUNSNGGNVPQMBV-UHFFFAOYSA-N 0 0 248.713 2.743 50 30 BFEARN CC(C)(C)[C@@H](CO)Nc1cccc(F)c1C#N ZINC000097237197 187327507 /nfs/dbraw/zinc/32/75/07/187327507.db2.gz JIXUSQSCXXXACS-GFCCVEGCSA-N 0 0 236.290 2.516 50 30 BFEARN Cc1cc(NC2=CC(=O)CC(C)(C)C2)no1 ZINC000100158340 178152867 /nfs/dbraw/zinc/15/28/67/178152867.db2.gz XWTNFBOFMHIMAT-UHFFFAOYSA-N 0 0 220.272 2.668 50 30 BFEARN Cc1cc(Sc2cccc(C#N)c2)ncn1 ZINC000095412190 178220109 /nfs/dbraw/zinc/22/01/09/178220109.db2.gz SCELFKDIGFEBIR-UHFFFAOYSA-N 0 0 227.292 2.808 50 30 BFEARN C#CCCCCC(=O)Nc1ccc(OC)cc1O ZINC000135409818 398249441 /nfs/dbraw/zinc/24/94/41/398249441.db2.gz OCBIRPKIKYUVOC-UHFFFAOYSA-N 0 0 247.294 2.533 50 30 BFEARN Cc1cc2occ(C#N)c(=O)c2cc1Cl ZINC000000057929 178307320 /nfs/dbraw/zinc/30/73/20/178307320.db2.gz QJYOVWJKXADAIP-UHFFFAOYSA-N 0 0 219.627 2.627 50 30 biogenic,in-vitro BFEARN Cc1ccc(-c2ccc(/C=N/O)o2)cc1[N+](=O)[O-] ZINC000096486184 178323221 /nfs/dbraw/zinc/32/32/21/178323221.db2.gz FGXBDJBVDWGMTN-NTUHNPAUSA-N 0 0 246.222 2.971 50 30 BFEARN Cc1ccc(-c2nn(CCC#N)cc2C=O)cc1 ZINC000002983342 178339675 /nfs/dbraw/zinc/33/96/75/178339675.db2.gz DBJOWPZREPGLLN-UHFFFAOYSA-N 0 0 239.278 2.585 50 30 BFEARN N#Cc1ccc(N2CCc3sccc3C2)cn1 ZINC000097227388 398259105 /nfs/dbraw/zinc/25/91/05/398259105.db2.gz LVDXWZBMQFVKTR-UHFFFAOYSA-N 0 0 241.319 2.577 50 30 BFEARN Cc1ccc(CN=Nc2ccccn2)cc1 ZINC000004981735 178357997 /nfs/dbraw/zinc/35/79/97/178357997.db2.gz XWLQKHPZFLSJLT-XNTDXEJSSA-N 0 0 211.268 2.836 50 30 BFEARN Cc1ccc(C(=O)/C=C/c2cnn(C)c2)cc1C ZINC000012873060 178368693 /nfs/dbraw/zinc/36/86/93/178368693.db2.gz WMQYKTOAXXTPFF-FNORWQNLSA-N 0 0 240.306 2.933 50 30 BFEARN CCC(CC)NC(=O)/C=C/c1ccccc1C#N ZINC000009721288 168376388 /nfs/dbraw/zinc/37/63/88/168376388.db2.gz SNIIWAHBMPMNPJ-MDZDMXLPSA-N 0 0 242.322 2.876 50 30 BFEARN N#CCc1cccc(OC(F)(F)F)c1 ZINC000000156333 342677902 /nfs/dbraw/zinc/67/79/02/342677902.db2.gz WZLPHJZVNJXHPV-UHFFFAOYSA-N 0 0 201.147 2.651 50 30 BFEARN CC1(C)C=CC2=C(O1)C(=O)c1ccccc1C2=O ZINC000000338411 342684040 /nfs/dbraw/zinc/68/40/40/342684040.db2.gz OWFHAMHRUCUSRM-UHFFFAOYSA-N 0 0 240.258 2.685 50 30 biogenic,in-vivo BFEARN O=[N+]([O-])c1ccc(/C=N/c2ccccc2)o1 ZINC000000064435 342672411 /nfs/dbraw/zinc/67/24/11/342672411.db2.gz OQWZYCADSKTIOH-XYOKQWHBSA-N 0 0 216.196 2.938 50 30 BFEARN C/C(=C\C(=O)c1sccc1C)N(C)C ZINC000001384232 342699457 /nfs/dbraw/zinc/69/94/57/342699457.db2.gz CLGJKHSFXFPNOE-VQHVLOKHSA-N 0 0 209.314 2.705 50 30 BFEARN CC(C)(C)OC(=O)c1ccc(C#N)cc1 ZINC000001704876 342710133 /nfs/dbraw/zinc/71/01/33/342710133.db2.gz PBGZJUKYAHDTND-UHFFFAOYSA-N 0 0 203.241 2.514 50 30 BFEARN O=C1C=C(Nc2ccccc2[N+](=O)[O-])CCC1 ZINC000004051876 342741341 /nfs/dbraw/zinc/74/13/41/342741341.db2.gz YPPTUMWGKHRCMR-UHFFFAOYSA-N 0 0 232.239 2.644 50 30 BFEARN SCc1ccc(Br)cc1 ZINC000004244655 342745260 /nfs/dbraw/zinc/74/52/60/342745260.db2.gz CUCKXDPCCYHFMQ-UHFFFAOYSA-N 0 0 203.104 2.879 50 30 BFEARN C[C@H](C#N)Cn1nc(C(F)(F)F)cc1C1CC1 ZINC000004290996 342746162 /nfs/dbraw/zinc/74/61/62/342746162.db2.gz USVNBIIDBLDFJY-SSDOTTSWSA-N 0 0 243.232 2.939 50 30 BFEARN Cc1cc(C(=O)CC#N)c(C)n1CC(F)(F)F ZINC000002651782 342726352 /nfs/dbraw/zinc/72/63/52/342726352.db2.gz 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C=CCC(=O)N1CCC[C@@H](Nc2ccccc2)C1 ZINC000012448776 384855558 /nfs/dbraw/zinc/85/55/58/384855558.db2.gz GQPUBJURGIFEQE-CQSZACIVSA-N 0 0 244.338 2.666 50 30 BFEARN Cc1cc(CC#N)ccc1Br ZINC000085210255 384927910 /nfs/dbraw/zinc/92/79/10/384927910.db2.gz OIBRFAUQTMYQLB-UHFFFAOYSA-N 0 0 210.074 2.824 50 30 BFEARN CO[C@@H](CCC#N)OCC(Cl)(Cl)Cl ZINC000043199158 384946638 /nfs/dbraw/zinc/94/66/38/384946638.db2.gz KKOBYTZVHZUIER-ZCFIWIBFSA-N 0 0 246.521 2.649 50 30 BFEARN CSC1=N/C(=C\c2ccco2)C(=O)S1 ZINC000004755328 385002488 /nfs/dbraw/zinc/00/24/88/385002488.db2.gz LHWHWVKQRRBLFF-ALCCZGGFSA-N 0 0 225.294 2.613 50 30 BFEARN CCO[C@H]1C[C@H](N(C)CCC#N)C12CCCC2 ZINC000096419752 385149248 /nfs/dbraw/zinc/14/92/48/385149248.db2.gz ZBFVWFLWNHNFCC-STQMWFEESA-N 0 0 236.359 2.570 50 30 BFEARN N#CCCN(Cc1ccccn1)[C@@H]1C=CCCC1 ZINC000096455342 385176231 /nfs/dbraw/zinc/17/62/31/385176231.db2.gz GBIGFRRMTFDVCM-OAHLLOKOSA-N 0 0 241.338 2.906 50 30 BFEARN Cc1cc(Br)cc(F)c1C#N ZINC000098213428 385221732 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C1CC12CCC13CC[C@]4(CO4)C21[C@@]1(CO1)CC3 ZINC000045071535 387275124 /nfs/dbraw/zinc/27/51/24/387275124.db2.gz DKOVEYNPQMTMHN-GQKFXUNGSA-N 0 0 232.323 2.659 50 30 BFEARN CCCCCNC(=O)NCC#Cc1ccccc1 ZINC000075561679 387292270 /nfs/dbraw/zinc/29/22/70/387292270.db2.gz JDXAPBUQWVWYKG-UHFFFAOYSA-N 0 0 244.338 2.528 50 30 BFEARN O=C1C=C[C@@H]2C[C@]34C=CC[C@@H]3CC[C@@H]4[C@H]12 ZINC000257356243 387345540 /nfs/dbraw/zinc/34/55/40/387345540.db2.gz GZYCIIFSGMYZDD-JIFFNSBPSA-N 0 0 200.281 2.734 50 30 BFEARN C[C@H]1c2ccsc2CCN1CCC#N ZINC000032814857 387490814 /nfs/dbraw/zinc/49/08/14/387490814.db2.gz PVRWJNKBZCUKHN-VIFPVBQESA-N 0 0 206.314 2.581 50 30 BFEARN CCCCCCCC(=O)C[C@H]1CCOC1=O ZINC000064859356 387880003 /nfs/dbraw/zinc/88/00/03/387880003.db2.gz YLZYTNRUFRQSBY-LLVKDONJSA-N 0 0 226.316 2.869 50 30 in-vitro BFEARN Cc1cc(C(F)(F)F)nn1[C@@H](C)CC#N ZINC000004290992 177832370 /nfs/dbraw/zinc/83/23/70/177832370.db2.gz OTYVAIHIHBTAHM-LURJTMIESA-N 0 0 217.194 2.685 50 30 BFEARN 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ZINC000012338651 187930871 /nfs/dbraw/zinc/93/08/71/187930871.db2.gz QWEBDNWAXUSOAF-ATVHPVEESA-N 0 0 241.294 2.896 50 30 BFEARN N#CCc1ccc(OC(F)(F)F)cc1 ZINC000002169762 187926819 /nfs/dbraw/zinc/92/68/19/187926819.db2.gz LYFCAROXYJTUQF-UHFFFAOYSA-N 0 0 201.147 2.651 50 30 BFEARN C=CCNC(=O)CCc1ccc(Cl)cc1 ZINC000036393781 166365792 /nfs/dbraw/zinc/36/57/92/166365792.db2.gz XDTHLHBXKNCUDJ-UHFFFAOYSA-N 0 0 223.703 2.575 50 30 BFEARN CC#CCn1ccnc1-c1cccs1 ZINC000158308714 187985549 /nfs/dbraw/zinc/98/55/49/187985549.db2.gz PUWFNTHYCAUBTN-UHFFFAOYSA-N 0 0 202.282 2.635 50 30 BFEARN N#CCNC1(Cc2ccccc2)CCCC1 ZINC000097112696 188018391 /nfs/dbraw/zinc/01/83/91/188018391.db2.gz PYHOLZWISOWJTQ-UHFFFAOYSA-N 0 0 214.312 2.655 50 30 BFEARN N#Cc1cc(F)cc(C(F)(F)F)c1F ZINC000263623120 188020103 /nfs/dbraw/zinc/02/01/03/188020103.db2.gz DUHCJVHWLAUHJU-UHFFFAOYSA-N 0 0 207.101 2.855 50 30 BFEARN C=C(C)CSc1nnc(-c2cccnc2)n1C ZINC000040456955 188042767 /nfs/dbraw/zinc/04/27/67/188042767.db2.gz DIQGRQTUHYOQJP-UHFFFAOYSA-N 0 0 246.339 2.545 50 30 BFEARN N#Cc1cccc(CSc2nncs2)c1 ZINC000019847671 188004266 /nfs/dbraw/zinc/00/42/66/188004266.db2.gz PLVFYQUHOLORMS-UHFFFAOYSA-N 0 0 233.321 2.702 50 30 BFEARN N#C[C@@H](c1ccccc1Cl)N1CCC(=O)CC1 ZINC000020178605 188005131 /nfs/dbraw/zinc/00/51/31/188005131.db2.gz UWDNKWRRPDGVPY-ZDUSSCGKSA-N 0 0 248.713 2.570 50 30 BFEARN CC(=O)c1ccc(N=Cc2ccc[nH]2)cc1 ZINC000000077857 188272267 /nfs/dbraw/zinc/27/22/67/188272267.db2.gz IUXOMBYJAWDHHP-OQLLNIDSSA-N 0 0 212.252 2.968 50 30 BFEARN N#Cc1ccc(Oc2ccc(C=O)cn2)cc1 ZINC000000169733 188272398 /nfs/dbraw/zinc/27/23/98/188272398.db2.gz AQJFLLNUQBDTIN-UHFFFAOYSA-N 0 0 224.219 2.558 50 30 BFEARN Cc1cccc(/C=N/c2ccc(C(N)=O)cc2)c1 ZINC000000297892 188272467 /nfs/dbraw/zinc/27/24/67/188272467.db2.gz IKQTZHIAEGGFSY-LICLKQGHSA-N 0 0 238.290 2.845 50 30 BFEARN CC(=O)Nc1ccc2ccccc2c1C#N ZINC000000345556 188272923 /nfs/dbraw/zinc/27/29/23/188272923.db2.gz FDTWGIMHPCGOJX-UHFFFAOYSA-N 0 0 210.236 2.670 50 30 BFEARN C=CC(=O)OC(F)(C(F)(F)F)C(F)(F)F ZINC000002564824 188274733 /nfs/dbraw/zinc/27/47/33/188274733.db2.gz JTCVKNUSIGHJRG-UHFFFAOYSA-N 0 0 240.074 2.506 50 30 BFEARN N#CCc1ccc(C(F)(F)F)c(F)c1 ZINC000002560199 188274840 /nfs/dbraw/zinc/27/48/40/188274840.db2.gz SQAMKWHPORKALE-UHFFFAOYSA-N 0 0 203.138 2.911 50 30 BFEARN CC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000004344422 188276647 /nfs/dbraw/zinc/27/66/47/188276647.db2.gz QNTQEXMSNPNQKP-UHFFFAOYSA-N 0 0 234.324 2.847 50 30 BFEARN CC(=O)C=C(NCc1ccccc1)C(F)(F)F ZINC000005072132 188276885 /nfs/dbraw/zinc/27/68/85/188276885.db2.gz MDWBFMBOJFXZQA-YRNVUSSQSA-N 0 0 243.228 2.811 50 30 BFEARN CC(C)Cc1ccc([C@H](C)/C(N)=N/O)cc1 ZINC000004390629 188276968 /nfs/dbraw/zinc/27/69/68/188276968.db2.gz GPHQCZSAEHQGBB-JTQLQIEISA-N 0 0 220.316 2.735 50 30 BFEARN Cc1cc(C(=O)/C=C/N(C)C)c(C)s1 ZINC000006233129 188278304 /nfs/dbraw/zinc/27/83/04/188278304.db2.gz UYKKHDSEKWKGAJ-AATRIKPKSA-N 0 0 209.314 2.623 50 30 BFEARN C=C[C@H](C)OC(=O)c1occc1Br ZINC000187509989 188278484 /nfs/dbraw/zinc/27/84/84/188278484.db2.gz MIEAYRVEZFRJNN-LURJTMIESA-N 0 0 245.072 2.773 50 30 BFEARN N#CCCn1nc(C(F)(F)F)cc1C1CC1 ZINC000012394489 188279570 /nfs/dbraw/zinc/27/95/70/188279570.db2.gz KEVPJCUBHWBCOB-UHFFFAOYSA-N 0 0 229.205 2.693 50 30 BFEARN C=C(Cl)CSc1nnc(-c2ccc[nH]2)o1 ZINC000018366795 188281181 /nfs/dbraw/zinc/28/11/81/188281181.db2.gz YZQNSCJTLIUSPA-UHFFFAOYSA-N 0 0 241.703 2.909 50 30 BFEARN C=CC1CCN(C(=O)OC(C)(C)C)CC1 ZINC000039325932 188290778 /nfs/dbraw/zinc/29/07/78/188290778.db2.gz LKUCYFONIRHGSQ-UHFFFAOYSA-N 0 0 211.305 2.820 50 30 BFEARN CC(C)N1C(=O)CS/C1=N/c1ccccc1 ZINC000096610721 188321200 /nfs/dbraw/zinc/32/12/00/188321200.db2.gz KZJGMQVAFPGESN-OUKQBFOZSA-N 0 0 234.324 2.658 50 30 BFEARN COc1cc(Br)cc(CCC#N)c1 ZINC000095802910 188321487 /nfs/dbraw/zinc/32/14/87/188321487.db2.gz KEYFINLQPZENLE-UHFFFAOYSA-N 0 0 240.100 2.914 50 30 BFEARN Cc1cc(C)c(NC(=O)C2(C#N)CC2)c(C)c1 ZINC000044225610 188326077 /nfs/dbraw/zinc/32/60/77/188326077.db2.gz LWJKQHRUAOJWMK-UHFFFAOYSA-N 0 0 228.295 2.854 50 30 BFEARN C=C(C)CNC(=S)N1c2ccccc2C[C@@H]1C ZINC000006330891 188332926 /nfs/dbraw/zinc/33/29/26/188332926.db2.gz FKOJKGROVRJHAU-NSHDSACASA-N 0 0 246.379 2.888 50 30 BFEARN C=CCn1c(=O)cc(C)c2cccc(C)c21 ZINC000001394030 188335116 /nfs/dbraw/zinc/33/51/16/188335116.db2.gz JIQNYOQAVPKNRQ-UHFFFAOYSA-N 0 0 213.280 2.804 50 30 BFEARN C=CCNc1[nH]c(=S)nc2ccccc21 ZINC000008793977 188337132 /nfs/dbraw/zinc/33/71/32/188337132.db2.gz NJGDGQMYXXAMQF-UHFFFAOYSA-N 0 0 217.297 2.890 50 30 BFEARN O=[N+]([O-])c1ccc(SCCS)cc1 ZINC000018195197 188349258 /nfs/dbraw/zinc/34/92/58/188349258.db2.gz MKLWZRPRVQRYSS-UHFFFAOYSA-N 0 0 215.299 2.617 50 30 BFEARN N#C[C@H](c1ccccc1Cl)N1CCC(=O)CC1 ZINC000020178604 188352081 /nfs/dbraw/zinc/35/20/81/188352081.db2.gz UWDNKWRRPDGVPY-CYBMUJFWSA-N 0 0 248.713 2.570 50 30 BFEARN C=CCOc1ccc2c(C)cc(=O)oc2c1C ZINC000001690204 188353858 /nfs/dbraw/zinc/35/38/58/188353858.db2.gz CWBNOQSQEHMTNZ-UHFFFAOYSA-N 0 0 230.263 2.975 50 30 biogenic BFEARN CC(C)=NN(C)C(=S)c1ccccc1 ZINC000059366478 188358959 /nfs/dbraw/zinc/35/89/59/188358959.db2.gz VUMGVCAUQSTWKY-UHFFFAOYSA-N 0 0 206.314 2.690 50 30 BFEARN N#Cc1cc(F)cc(F)c1C(F)(F)F ZINC000263624890 188370476 /nfs/dbraw/zinc/37/04/76/188370476.db2.gz UXLLZZMWGQHYGN-UHFFFAOYSA-N 0 0 207.101 2.855 50 30 BFEARN C#Cc1cccc(NC(=O)c2ccco2)c1 ZINC000041636782 188397497 /nfs/dbraw/zinc/39/74/97/188397497.db2.gz VKGJGVJAOCYLKY-UHFFFAOYSA-N 0 0 211.220 2.513 50 30 BFEARN C=C(C)CNC(=S)Nc1ccc(F)cc1 ZINC000000527913 188407280 /nfs/dbraw/zinc/40/72/80/188407280.db2.gz ZGSCEJDTTFBMMC-UHFFFAOYSA-N 0 0 224.304 2.688 50 30 BFEARN C=CCOc1ccc(NC(=O)C2CC2)cc1 ZINC000006742885 188407837 /nfs/dbraw/zinc/40/78/37/188407837.db2.gz PHBMLWVCYUAFCV-UHFFFAOYSA-N 0 0 217.268 2.600 50 30 BFEARN N#CC1(NC(=O)c2ccccc2)CCCCC1 ZINC000035572178 181030871 /nfs/dbraw/zinc/03/08/71/181030871.db2.gz CFCBDGZNNIYDQX-UHFFFAOYSA-N 0 0 228.295 2.643 50 30 BFEARN N#CC1(c2cccc(O)c2F)CCCC1 ZINC000261494090 181031842 /nfs/dbraw/zinc/03/18/42/181031842.db2.gz PPCHLDUEPRSICB-UHFFFAOYSA-N 0 0 205.232 2.867 50 30 BFEARN N#CC(=O)c1ccc(Cl)cc1Cl ZINC000077291398 181026273 /nfs/dbraw/zinc/02/62/73/181026273.db2.gz MJJCNUBDKYFMHM-UHFFFAOYSA-N 0 0 200.024 2.700 50 30 in-vitro BFEARN N#CCCn1ncnc1-c1ccccc1Cl ZINC000098014300 181039312 /nfs/dbraw/zinc/03/93/12/181039312.db2.gz SHOTWIBLDZMFAW-UHFFFAOYSA-N 0 0 232.674 2.512 50 30 BFEARN N#CCCn1nc(C2CC2)cc1C(F)(F)F ZINC000012394491 181039465 /nfs/dbraw/zinc/03/94/65/181039465.db2.gz BHBWSZZEIZJTDX-UHFFFAOYSA-N 0 0 229.205 2.693 50 30 BFEARN N#CCNC(=O)C1(c2cccs2)CCCCC1 ZINC000098012626 181041700 /nfs/dbraw/zinc/04/17/00/181041700.db2.gz MPXMTFIRAWHCDJ-UHFFFAOYSA-N 0 0 248.351 2.590 50 30 BFEARN N#CCN1CC[C@H](CSc2ccccc2)C1 ZINC000075964248 181041758 /nfs/dbraw/zinc/04/17/58/181041758.db2.gz AFSCKHNVQPDOPL-LBPRGKRZSA-N 0 0 232.352 2.624 50 30 BFEARN Cc1ccc2[nH]c3c(c2c1)CCCC3=NO ZINC000252461108 363277231 /nfs/dbraw/zinc/27/72/31/363277231.db2.gz KODQVCCADXQRDY-UHFFFAOYSA-N 0 0 214.268 2.991 50 30 BFEARN N#CCc1c[nH]c2cc(Br)ccc12 ZINC000013379652 181046759 /nfs/dbraw/zinc/04/67/59/181046759.db2.gz MSIDSSLYDVKLRA-UHFFFAOYSA-N 0 0 235.084 2.996 50 30 BFEARN N#CCc1ncc(C(F)(F)F)cc1Cl ZINC000009428889 181049500 /nfs/dbraw/zinc/04/95/00/181049500.db2.gz QSFVBRUYPUNIPH-UHFFFAOYSA-N 0 0 220.581 2.820 50 30 BFEARN O=C1c2ccccc2C(=O)C2=C1CC=CC2 ZINC000000398364 363292861 /nfs/dbraw/zinc/29/28/61/363292861.db2.gz ZVALGBPJYGUWIS-UHFFFAOYSA-N 0 0 210.232 2.712 50 30 BFEARN N#C[C@@H](C(=O)c1ccco1)c1ccccc1 ZINC000034975510 181054764 /nfs/dbraw/zinc/05/47/64/181054764.db2.gz DIYSVLJRDLRHHY-LLVKDONJSA-N 0 0 211.220 2.770 50 30 BFEARN N#CCc1cc(F)ccc1Br ZINC000002243305 181047864 /nfs/dbraw/zinc/04/78/64/181047864.db2.gz KTNJFIQOVKEQFB-UHFFFAOYSA-N 0 0 214.037 2.654 50 30 BFEARN N#CCc1ccc(Br)cc1F ZINC000004291238 181048095 /nfs/dbraw/zinc/04/80/95/181048095.db2.gz QLASQEZPJFNZQC-UHFFFAOYSA-N 0 0 214.037 2.654 50 30 BFEARN N#CCc1ccc(NC[C@H]2CCSC2)cc1 ZINC000224352421 181048393 /nfs/dbraw/zinc/04/83/93/181048393.db2.gz ADQWKJTVTQBIQT-GFCCVEGCSA-N 0 0 232.352 2.918 50 30 BFEARN N#C[C@H](N)c1ccc(Cl)c(Cl)c1 ZINC000022178316 181065092 /nfs/dbraw/zinc/06/50/92/181065092.db2.gz OIJOTGFCYGNHDS-QMMMGPOBSA-N 0 0 201.056 2.517 50 30 BFEARN N#C[C@H](C(=O)c1ccc(F)cc1)c1ccccn1 ZINC000012531253 181062552 /nfs/dbraw/zinc/06/25/52/181062552.db2.gz GUKMVKBMPBOAHG-LBPRGKRZSA-N 0 0 240.237 2.711 50 30 BFEARN N#Cc1c(Cl)c2nccn2cc1C(F)(F)F ZINC000043827502 181073128 /nfs/dbraw/zinc/07/31/28/181073128.db2.gz LZNKCWCPVGMYFS-UHFFFAOYSA-N 0 0 245.591 2.878 50 30 BFEARN N#C[C@H]1C(=O)CC23CC=CCC12CC=CC3 ZINC000045027842 181067247 /nfs/dbraw/zinc/06/72/47/181067247.db2.gz NYPAILYZRYJGJS-XGNXJENSSA-N 0 0 213.280 2.772 50 30 BFEARN N#Cc1cc(Br)cc(Cl)c1N ZINC000015443809 181081446 /nfs/dbraw/zinc/08/14/46/181081446.db2.gz PRFFLKJJFFIYGK-UHFFFAOYSA-N 0 0 231.480 2.556 50 30 BFEARN N#Cc1cc(-c2ccccc2)sc1N ZINC000020368979 181081767 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C=C1C[C@H]2CC[C@@H](C1)N2C(=O)C(C)(C)C ZINC000620314148 343936180 /nfs/dbraw/zinc/93/61/80/343936180.db2.gz UCLRMAFUVTUJCF-PHIMTYICSA-N 0 0 207.317 2.742 50 30 BFEARN C=C(C)CSc1nnc(-c2ccncc2)o1 ZINC000045951882 187356776 /nfs/dbraw/zinc/35/67/76/187356776.db2.gz WLHQFCDSNAMKLO-UHFFFAOYSA-N 0 0 233.296 2.800 50 30 BFEARN C=CC[NH2+][C@H](C)c1c([O-])cc(F)cc1F ZINC000130728361 187286325 /nfs/dbraw/zinc/28/63/25/187286325.db2.gz WLTVVEIXGLNYKF-SSDOTTSWSA-N 0 0 213.227 2.507 50 30 BFEARN N#Cc1ccc(Oc2ccc([N+](=O)[O-])nc2)cc1 ZINC000095829583 187287970 /nfs/dbraw/zinc/28/79/70/187287970.db2.gz XJWARRWRELZZBV-UHFFFAOYSA-N 0 0 241.206 2.654 50 30 BFEARN N#Cc1cccc(NC(=O)c2ccsc2)c1 ZINC000011372382 344260748 /nfs/dbraw/zinc/26/07/48/344260748.db2.gz GZAVJFNDFACOLL-UHFFFAOYSA-N 0 0 228.276 2.872 50 30 BFEARN O=C1c2ccccc2C/C1=C/c1ccccn1 ZINC000000247384 344659710 /nfs/dbraw/zinc/65/97/10/344659710.db2.gz SQKDIBYWOIDSOX-BENRWUELSA-N 0 0 221.259 2.904 50 30 BFEARN CCc1nc(-c2ccc(C(C)(C)C#N)cc2)n[nH]1 ZINC000426589754 344753309 /nfs/dbraw/zinc/75/33/09/344753309.db2.gz JWCLIYOQVVPFCP-UHFFFAOYSA-N 0 0 240.310 2.835 50 30 BFEARN C=CCc1cccnc1NC(=O)C(C)(C)C ZINC000002547604 187299151 /nfs/dbraw/zinc/29/91/51/187299151.db2.gz UCOZVKNANWZAOQ-UHFFFAOYSA-N 0 0 218.300 2.795 50 30 BFEARN N#CC(C#N)=NNc1cccc(Cl)c1Cl ZINC000000272471 187300930 /nfs/dbraw/zinc/30/09/30/187300930.db2.gz ZTURGYPZSAQJDJ-UHFFFAOYSA-N 0 0 239.065 2.808 50 30 BFEARN C=CCOc1ccc2oc(=O)cc(C)c2c1 ZINC000002334305 187301313 /nfs/dbraw/zinc/30/13/13/187301313.db2.gz ZCDCGUYMOOCLSZ-UHFFFAOYSA-N 0 0 216.236 2.666 50 30 biogenic BFEARN C=C(C)C(=O)Nc1ccc([N+](=O)[O-])cc1Cl ZINC000004042182 187302583 /nfs/dbraw/zinc/30/25/83/187302583.db2.gz XFBCTBKCFIJLSQ-UHFFFAOYSA-N 0 0 240.646 2.763 50 30 BFEARN CC(C)(C)[C@@](C)(O)C#C[C@@](C)(O)C(C)(C)C ZINC000015016833 187309035 /nfs/dbraw/zinc/30/90/35/187309035.db2.gz QDCJURCJXBBNBG-OKILXGFUSA-N 0 0 226.360 2.584 50 30 BFEARN CCc1c(C#N)c(=O)oc2ccc(C)cc21 ZINC000000057776 345761206 /nfs/dbraw/zinc/76/12/06/345761206.db2.gz IERFIFFZNPLCNQ-UHFFFAOYSA-N 0 0 213.236 2.536 50 30 BFEARN C=C(C)Cn1nc(C2CC2)nc1C1CC1 ZINC000092917626 187361042 /nfs/dbraw/zinc/36/10/42/187361042.db2.gz FNKUSONVVGCQMN-UHFFFAOYSA-N 0 0 203.289 2.609 50 30 BFEARN C#Cc1cccc(NC(=O)c2cccc(C)n2)c1 ZINC000013011994 187363684 /nfs/dbraw/zinc/36/36/84/187363684.db2.gz LQTDZMIWRZQCAG-UHFFFAOYSA-N 0 0 236.274 2.624 50 30 BFEARN CN(C)c1oc(-c2ccccc2Cl)nc1C#N ZINC000000467727 346199085 /nfs/dbraw/zinc/19/90/85/346199085.db2.gz HFRAYEALNRDZAA-UHFFFAOYSA-N 0 0 247.685 2.933 50 30 BFEARN CCCCC(=O)N(C)C1(C#N)CCCCC1 ZINC000004578765 346604600 /nfs/dbraw/zinc/60/46/00/346604600.db2.gz AVQCPQCFQALOGZ-UHFFFAOYSA-N 0 0 222.332 2.861 50 30 BFEARN C=CCCCn1cc([N+](=O)[O-])c(C2CC2)n1 ZINC000195057115 166248196 /nfs/dbraw/zinc/24/81/96/166248196.db2.gz YADYJYOTPXAORX-UHFFFAOYSA-N 0 0 221.260 2.635 50 30 BFEARN O=C1c2c(ccc3ccccc23)S/C1=N/O ZINC000005731736 347186034 /nfs/dbraw/zinc/18/60/34/347186034.db2.gz HJOKREAXQVIWPY-OUKQBFOZSA-N 0 0 229.260 2.916 50 30 BFEARN Cc1cc(-c2cccc(C#N)c2)nc(Cl)n1 ZINC000085788885 347445200 /nfs/dbraw/zinc/44/52/00/347445200.db2.gz RSTNOZRVRXGYJD-UHFFFAOYSA-N 0 0 229.670 2.977 50 30 BFEARN Cc1ccccc1/C=C\C(=O)c1cnn(C)c1 ZINC000096298759 179244919 /nfs/dbraw/zinc/24/49/19/179244919.db2.gz LAVVTALAHONBGT-FPLPWBNLSA-N 0 0 226.279 2.625 50 30 BFEARN COc1ccc(/C=C/c2ccncn2)cc1C#N ZINC000195547702 347641244 /nfs/dbraw/zinc/64/12/44/347641244.db2.gz VZRDOWCVSLCQRJ-DUXPYHPUSA-N 0 0 237.262 2.527 50 30 BFEARN C=CCN(Cc1cncn1C)c1ccccc1 ZINC000195577936 347648742 /nfs/dbraw/zinc/64/87/42/347648742.db2.gz USWXBGAANRKXIK-UHFFFAOYSA-N 0 0 227.311 2.613 50 30 BFEARN Cc1ccccc1CNc1ncccc1C#N ZINC000012902683 179285891 /nfs/dbraw/zinc/28/58/91/179285891.db2.gz WTJIUKXPPCTRFU-UHFFFAOYSA-N 0 0 223.279 2.874 50 30 BFEARN Cc1cccc(CCN2CCC[C@@](C)(C#N)C2)n1 ZINC000592101840 347734233 /nfs/dbraw/zinc/73/42/33/347734233.db2.gz UASVNSQRAIXBRL-HNNXBMFYSA-N 0 0 243.354 2.558 50 30 BFEARN Cc1ccccc1N/C(=N\O)c1cccnc1 ZINC000018085810 179296095 /nfs/dbraw/zinc/29/60/95/179296095.db2.gz XESLMLDZBRBXEB-UHFFFAOYSA-N 0 0 227.267 2.638 50 30 BFEARN Cc1c(-c2ccc(CC#N)s2)cnn1C ZINC000592989167 347837638 /nfs/dbraw/zinc/83/76/38/347837638.db2.gz LETNBMFFXXXRDD-UHFFFAOYSA-N 0 0 217.297 2.523 50 30 BFEARN CCC(C)(C)C(=O)N(O)Cc1ccccc1 ZINC000616570725 348071292 /nfs/dbraw/zinc/07/12/92/348071292.db2.gz AVYVHIKSFXVDBG-UHFFFAOYSA-N 0 0 221.300 2.841 50 30 in-vitro BFEARN Cc1cccnc1/N=C/c1ccccc1O ZINC000013208099 179360085 /nfs/dbraw/zinc/36/00/85/179360085.db2.gz PRFAPZNNQURZKR-OQLLNIDSSA-N 0 0 212.252 2.846 50 30 BFEARN COc1c(C#N)cccc1C(F)(F)F ZINC000038529838 362938569 /nfs/dbraw/zinc/93/85/69/362938569.db2.gz QXMXXEWVOOQVAI-UHFFFAOYSA-N 0 0 201.147 2.586 50 30 BFEARN CC(C)(C)c1ccccc1OC[C@H]1CO1 ZINC000009596226 190977754 /nfs/dbraw/zinc/97/77/54/190977754.db2.gz UZYFEQIMORYGRW-SNVBAGLBSA-N 0 0 206.285 2.762 50 30 BFEARN C[C@]1(c2ccc(F)c(Cl)c2)O[C@@H]1C#N ZINC000306383825 538043856 /nfs/dbraw/zinc/04/38/56/538043856.db2.gz AMTHMHLAVYJZRH-NXEZZACHSA-N 0 0 211.623 2.617 50 30 BFEARN Cc1nc(N=NCc2ccc(O)cc2)sc1C ZINC000004036377 180000488 /nfs/dbraw/zinc/00/04/88/180000488.db2.gz LJDSIKIFEDXBHV-NTUHNPAUSA-N 0 0 247.323 2.912 50 30 BFEARN C=C(C)C[C@@]1(C(=O)OCC)CC[C@@H](C)C1=O ZINC000071786935 350135268 /nfs/dbraw/zinc/13/52/68/350135268.db2.gz CVFLYWFEPUYRBH-MFKMUULPSA-N 0 0 224.300 2.501 50 30 BFEARN C#Cc1cccc(NC(=O)Cc2cccs2)c1 ZINC000002934913 350345236 /nfs/dbraw/zinc/34/52/36/350345236.db2.gz KFPKILHZEVBKNN-UHFFFAOYSA-N 0 0 241.315 2.911 50 30 BFEARN Cc1nn(-c2ccccc2)c(C)c1N[C@@H](C)C#N ZINC000040488676 180328466 /nfs/dbraw/zinc/32/84/66/180328466.db2.gz VPQLOIDYRSNDJT-JTQLQIEISA-N 0 0 240.310 2.813 50 30 BFEARN Cc1nn(-c2ccccc2)c(Cl)c1C#N ZINC000003162993 180330253 /nfs/dbraw/zinc/33/02/53/180330253.db2.gz MWXQWRGAGVHIDR-UHFFFAOYSA-N 0 0 217.659 2.706 50 30 BFEARN Cc1nc(CN2CCC(C)(C#N)CC2)sc1C ZINC000227352705 350492960 /nfs/dbraw/zinc/49/29/60/350492960.db2.gz IDKROOYJDAQHPB-UHFFFAOYSA-N 0 0 249.383 2.886 50 30 BFEARN Cc1cc(Cl)ccc1NC(=O)CS ZINC000000111827 191108317 /nfs/dbraw/zinc/10/83/17/191108317.db2.gz HEIHSEKNPMKKBG-UHFFFAOYSA-N 0 0 215.705 2.517 50 30 BFEARN CCOC(=O)[C@]1(CC)O[C@@]1(C)[C@H](C)CC ZINC000252579735 538094601 /nfs/dbraw/zinc/09/46/01/538094601.db2.gz ONAFDEUHKMTQFO-USWWRNFRSA-N 0 0 214.305 2.533 50 30 BFEARN C[C@@H]1CC(=O)C=C(Nc2ccccc2N)C1 ZINC000005211721 191122146 /nfs/dbraw/zinc/12/21/46/191122146.db2.gz JZXYJTMLUYLYID-VIFPVBQESA-N 0 0 216.284 2.564 50 30 BFEARN Cc1noc(C)c1CNc1snc(C)c1C#N ZINC000092912625 180522465 /nfs/dbraw/zinc/52/24/65/180522465.db2.gz HARRPYIEJRSFMN-UHFFFAOYSA-N 0 0 248.311 2.540 50 30 BFEARN Cc1oncc1NC=CC(=O)c1cccs1 ZINC000211002765 350933873 /nfs/dbraw/zinc/93/38/73/350933873.db2.gz UJUSTPUYRDEMTQ-PLNGDYQASA-N 0 0 234.280 2.853 50 30 BFEARN Cc1c(C)n(Cc2ccccc2)c(N)c1C#N ZINC000003883219 351421922 /nfs/dbraw/zinc/42/19/22/351421922.db2.gz RJDOFGRDZKVLTM-UHFFFAOYSA-N 0 0 225.295 2.607 50 30 BFEARN C=C(C)CN(CC)C(=O)c1ccc(C#N)cc1 ZINC000019507270 187545093 /nfs/dbraw/zinc/54/50/93/187545093.db2.gz YKTLVSBLNYJBBL-UHFFFAOYSA-N 0 0 228.295 2.596 50 30 BFEARN CC(=O)[C@@H](C#N)c1c(F)cccc1Cl ZINC000033610900 187593581 /nfs/dbraw/zinc/59/35/81/187593581.db2.gz DARQRNNQPWWWJT-SSDOTTSWSA-N 0 0 211.623 2.675 50 30 BFEARN Cc1nc(Cl)c(C#N)c2c1CCCC2 ZINC000003628077 352316251 /nfs/dbraw/zinc/31/62/51/352316251.db2.gz FYNCNVGZPPZNPY-UHFFFAOYSA-N 0 0 206.676 2.794 50 30 BFEARN CC(C)=C[C@H]1[C@H](C(=O)N/C(C)=C/C(C)=O)C1(C)C ZINC000004027664 352591506 /nfs/dbraw/zinc/59/15/06/352591506.db2.gz WLUZYKNLIBMHCU-GCTWYKEXSA-N 0 0 249.354 2.834 50 30 biogenic BFEARN CCCCCC[C@@H]1/C(=N/O)CC[C@@H]1C(=O)OC ZINC000017751632 168675946 /nfs/dbraw/zinc/67/59/46/168675946.db2.gz PGALRUISDKOHMZ-AXNDHVTISA-N 0 0 241.331 2.986 50 30 BFEARN CCCCOC(=O)/C=C/C(=O)CCCC ZINC000004578282 187929192 /nfs/dbraw/zinc/92/91/92/187929192.db2.gz XDUYKWYSOKRWQG-CMDGGOBGSA-N 0 0 212.289 2.645 50 30 BFEARN CC(=O)[C@H](C#N)c1ccccc1Br ZINC000055333563 323939471 /nfs/dbraw/zinc/93/94/71/323939471.db2.gz HEOYKLZVKFUKNR-VIFPVBQESA-N 0 0 238.084 2.645 50 30 BFEARN O=[N+]([O-])c1c(C/C=N/O)ccc2ccccc21 ZINC000100468574 187977244 /nfs/dbraw/zinc/97/72/44/187977244.db2.gz OOASFHRXAIWSGT-MDWZMJQESA-N 0 0 230.223 2.751 50 30 BFEARN CC1(C)C[C@]2(CCCN(CC#N)C2)CCS1 ZINC000025436014 188009172 /nfs/dbraw/zinc/00/91/72/188009172.db2.gz SEQDWDRJHKRAEZ-ZDUSSCGKSA-N 0 0 238.400 2.898 50 30 biogenic BFEARN C#Cc1cccc(NC(=O)N2CCC[C@@H](C)C2)c1 ZINC000043986386 188044281 /nfs/dbraw/zinc/04/42/81/188044281.db2.gz ISWRMPBSYQIUIC-GFCCVEGCSA-N 0 0 242.322 2.932 50 30 BFEARN C=C(Cl)Cc1c(OC)cccc1OC ZINC000043208796 188043175 /nfs/dbraw/zinc/04/31/75/188043175.db2.gz IDHVQHOAAXAHQW-UHFFFAOYSA-N 0 0 212.676 2.999 50 30 BFEARN C#C[C@H](OC(=O)c1cc(C(C)=O)cs1)C1CC1 ZINC000097032388 188051209 /nfs/dbraw/zinc/05/12/09/188051209.db2.gz YYIIKWHADIDLAP-NSHDSACASA-N 0 0 248.303 2.519 50 30 BFEARN C[Si](C)(C)C#Cc1ccnc(Cl)c1 ZINC000169804571 188251889 /nfs/dbraw/zinc/25/18/89/188251889.db2.gz GUFPUCBBPLNIIN-UHFFFAOYSA-N 0 0 209.752 2.964 50 30 BFEARN COc1ccc(Sc2nccnc2C#N)cc1 ZINC000001383012 353294720 /nfs/dbraw/zinc/29/47/20/353294720.db2.gz PFQDEKNPSYXBHO-UHFFFAOYSA-N 0 0 243.291 2.508 50 30 BFEARN C/C(=C\C(=O)NCC#Cc1ccccc1)C1CC1 ZINC000096296671 188271346 /nfs/dbraw/zinc/27/13/46/188271346.db2.gz DYQIFKQBRQDLDT-OUKQBFOZSA-N 0 0 239.318 2.511 50 30 BFEARN CC(C)(C)n1cc(/C=N/c2ccccc2)nn1 ZINC000000383929 188273002 /nfs/dbraw/zinc/27/30/02/188273002.db2.gz HJPZHFILCLSZEI-NTEUORMPSA-N 0 0 228.299 2.784 50 30 BFEARN N#Cc1cccc(NC(=O)c2cccc(F)c2)c1 ZINC000003603845 188275270 /nfs/dbraw/zinc/27/52/70/188275270.db2.gz GTQZFUAGTGTYSW-UHFFFAOYSA-N 0 0 240.237 2.950 50 30 BFEARN N#Cc1ccc(OC(=O)c2ccc(C#N)cc2)cc1 ZINC000003360916 188275488 /nfs/dbraw/zinc/27/54/88/188275488.db2.gz RFPNATHQSJSGFD-UHFFFAOYSA-N 0 0 248.241 2.649 50 30 BFEARN Cc1cccc(CNc2ncccc2C#N)c1 ZINC000012894433 188279551 /nfs/dbraw/zinc/27/95/51/188279551.db2.gz WLJJKZLXEUBYGA-UHFFFAOYSA-N 0 0 223.279 2.874 50 30 BFEARN Cc1cc(C)nc(N=NC(C)c2ccccc2)n1 ZINC000012416842 188279846 /nfs/dbraw/zinc/27/98/46/188279846.db2.gz PRXAIKISHRXOCR-SFQUDFHCSA-N 0 0 240.310 2.930 50 30 BFEARN CC(=O)/C=C1\Sc2ccccc2N1C ZINC000012363978 188279858 /nfs/dbraw/zinc/27/98/58/188279858.db2.gz MMGDXFPDKJNCAM-XFFZJAGNSA-N 0 0 205.282 2.659 50 30 BFEARN C/C=C/C=C/C(=O)Nc1sccc1C#N ZINC000040049318 188291891 /nfs/dbraw/zinc/29/18/91/188291891.db2.gz JCMOGVVGJLBBRU-MQQKCMAXSA-N 0 0 218.281 2.691 50 30 BFEARN COc1ccc([C@H](C#N)N2CCCCC2)cc1 ZINC000049778131 188298630 /nfs/dbraw/zinc/29/86/30/188298630.db2.gz CYRKWIBBOQIQTG-AWEZNQCLSA-N 0 0 230.311 2.746 50 30 BFEARN C#Cc1cccc(NC(=O)/C(C)=C/CC)c1 ZINC000088546559 188302544 /nfs/dbraw/zinc/30/25/44/188302544.db2.gz DRQXULFDJKWUCX-YRNVUSSQSA-N 0 0 213.280 2.963 50 30 BFEARN N#CCCSc1ncccc1Br ZINC000070614889 188305065 /nfs/dbraw/zinc/30/50/65/188305065.db2.gz CPNDZIHTGSAJCO-UHFFFAOYSA-N 0 0 243.129 2.850 50 30 BFEARN COc1cc(OC)cc(-c2cc(C#N)ccn2)c1 ZINC000067713297 188305324 /nfs/dbraw/zinc/30/53/24/188305324.db2.gz YSULKXGLEXCZLD-UHFFFAOYSA-N 0 0 240.262 2.637 50 30 BFEARN CC(C)[C@H]1CCCN(C(=O)C(C)(C)C#N)CC1 ZINC000071029089 188305870 /nfs/dbraw/zinc/30/58/70/188305870.db2.gz QHYSRRWAERRZHM-LBPRGKRZSA-N 0 0 236.359 2.821 50 30 BFEARN C/C=C/C=C/C(=O)Nc1ccc(C#N)c(C#N)c1 ZINC000076019047 188310021 /nfs/dbraw/zinc/31/00/21/188310021.db2.gz YYWWQSWBHHGKFL-MQQKCMAXSA-N 0 0 237.262 2.501 50 30 BFEARN N#CCCN1CCCC[C@H]1c1cccnc1 ZINC000049604888 188327798 /nfs/dbraw/zinc/32/77/98/188327798.db2.gz YGTWBSGWPZULFP-ZDUSSCGKSA-N 0 0 215.300 2.522 50 30 biogenic BFEARN F[C@H]1[C@H](F)C(F)(F)C(F)(F)C1(F)F ZINC000095676666 180944166 /nfs/dbraw/zinc/94/41/66/180944166.db2.gz QVEJLBREDQLBKB-LWMBPPNESA-N 0 0 214.055 2.582 50 30 BFEARN CCC(=C1C(=O)CC(C)(C)CC1=O)N1CCCC1 ZINC000004181327 188332543 /nfs/dbraw/zinc/33/25/43/188332543.db2.gz BCNZWGGAIGQWES-UHFFFAOYSA-N 0 0 249.354 2.705 50 30 BFEARN C/C(CCc1c[nH]c2ccccc12)=N\O ZINC000100061143 188333767 /nfs/dbraw/zinc/33/37/67/188333767.db2.gz MAIWVLSTHAALPQ-NTEUORMPSA-N 0 0 202.257 2.951 50 30 BFEARN C=C(C)Cc1c(C)nc(SCCC)[nH]c1=O ZINC000008767763 188337282 /nfs/dbraw/zinc/33/72/82/188337282.db2.gz BBMLUHQGSOEMGO-UHFFFAOYSA-N 0 0 238.356 2.699 50 30 BFEARN CC(=NNc1ccccc1)c1ccccn1 ZINC000017378591 188347405 /nfs/dbraw/zinc/34/74/05/188347405.db2.gz IAHWYHYXNQDZNV-PTNGSMBKSA-N 0 0 211.268 2.918 50 30 BFEARN C[C@@H]1OCC[C@H]1Sc1cccc(F)c1C#N ZINC000096484042 188366200 /nfs/dbraw/zinc/36/62/00/188366200.db2.gz DBUKSHUABREXRP-GZMMTYOYSA-N 0 0 237.299 2.967 50 30 BFEARN N#Cc1cnc(NCCc2ccc[nH]2)c(Cl)c1 ZINC000096492123 188366480 /nfs/dbraw/zinc/36/64/80/188366480.db2.gz MXSUWWROLJUPHS-UHFFFAOYSA-N 0 0 246.701 2.589 50 30 BFEARN C=CCNC(=O)Nc1cccc(Cl)c1OC ZINC000002171993 166382079 /nfs/dbraw/zinc/38/20/79/166382079.db2.gz WDAHJNAKUDLNFQ-UHFFFAOYSA-N 0 0 240.690 2.656 50 30 BFEARN C#Cc1cccc(NC(=O)C[C@H]2C=CCC2)c1 ZINC000041636841 188397269 /nfs/dbraw/zinc/39/72/69/188397269.db2.gz DCVSOXXISVVAJU-ZDUSSCGKSA-N 0 0 225.291 2.963 50 30 BFEARN C=C(C)c1nc(C#N)c(NCc2ccco2)o1 ZINC000008915512 188407284 /nfs/dbraw/zinc/40/72/84/188407284.db2.gz PZGBPRWZWSUTTB-UHFFFAOYSA-N 0 0 229.239 2.784 50 30 BFEARN N#CC1(c2cc(Br)ccn2)CCC1 ZINC000095629702 353568716 /nfs/dbraw/zinc/56/87/16/353568716.db2.gz WXQKLBXTWCBKHN-UHFFFAOYSA-N 0 0 237.100 2.789 50 30 BFEARN N#CC1(c2ccc([N+](=O)[O-])cc2)CCCC1 ZINC000000241534 181031278 /nfs/dbraw/zinc/03/12/78/181031278.db2.gz ANLABNUUYWRCRP-UHFFFAOYSA-N 0 0 216.240 2.930 50 30 BFEARN N#CC1(c2cccc(Cl)c2)CCOCC1 ZINC000026514839 181031724 /nfs/dbraw/zinc/03/17/24/181031724.db2.gz IGYRKNZKSDWJLM-UHFFFAOYSA-N 0 0 221.687 2.912 50 30 BFEARN N#CCC(=O)c1cc(F)c(F)cc1Cl ZINC000002579821 181034000 /nfs/dbraw/zinc/03/40/00/181034000.db2.gz HCJYLNKSHNGRII-UHFFFAOYSA-N 0 0 215.586 2.715 50 30 BFEARN N#CCN1CCC(Cc2cccc(F)c2)CC1 ZINC000052007176 181041315 /nfs/dbraw/zinc/04/13/15/181041315.db2.gz GBDRBPHRMHNPKT-UHFFFAOYSA-N 0 0 232.302 2.604 50 30 BFEARN N#CCOc1cccc(Cl)c1Cl ZINC000011834411 181043636 /nfs/dbraw/zinc/04/36/36/181043636.db2.gz YRPZBISRQJRUIL-UHFFFAOYSA-N 0 0 202.040 2.896 50 30 BFEARN N#CCOc1cccc(C(F)(F)F)c1 ZINC000002169314 181044343 /nfs/dbraw/zinc/04/43/43/181044343.db2.gz UGZFDPFADQHEMW-UHFFFAOYSA-N 0 0 201.147 2.608 50 30 BFEARN N#CCn1c2ccccc2nc1C(F)(F)F ZINC000004003160 181050329 /nfs/dbraw/zinc/05/03/29/181050329.db2.gz FGQQPVKNHDGDEY-UHFFFAOYSA-N 0 0 225.173 2.579 50 30 BFEARN N#CNC(=NC1CCCCC1)NC1CCCCC1 ZINC000004265265 181052708 /nfs/dbraw/zinc/05/27/08/181052708.db2.gz VKGAWIJMCJWARD-UHFFFAOYSA-N 0 0 248.374 2.668 50 30 BFEARN N#CCc1ccc(Br)s1 ZINC000000334102 181048114 /nfs/dbraw/zinc/04/81/14/181048114.db2.gz ZFTILCZVZSZDLI-UHFFFAOYSA-N 0 0 202.076 2.577 50 30 BFEARN N#C[C@@H]1CCCN(C(=O)OCc2ccccc2)C1 ZINC000012650714 181058969 /nfs/dbraw/zinc/05/89/69/181058969.db2.gz GTUBNUQWSDFBEE-ZDUSSCGKSA-N 0 0 244.294 2.559 50 30 BFEARN N#C[C@@H]1C[C@]12CSc1ccccc1C2=O ZINC000001391212 181061827 /nfs/dbraw/zinc/06/18/27/181061827.db2.gz VTKZMSZKRMWIER-UFBFGSQYSA-N 0 0 215.277 2.505 50 30 BFEARN N#Cc1c(F)cc(F)cc1OC(F)(F)F ZINC000263624496 181074526 /nfs/dbraw/zinc/07/45/26/181074526.db2.gz RAQOCTIYNSNFMA-UHFFFAOYSA-N 0 0 223.100 2.735 50 30 BFEARN N#C[C@H]1C[C@]12CSc1ccccc1C2=O ZINC000001391214 181070832 /nfs/dbraw/zinc/07/08/32/181070832.db2.gz VTKZMSZKRMWIER-PELKAZGASA-N 0 0 215.277 2.505 50 30 BFEARN N#Cc1c(F)cccc1NCc1nccs1 ZINC000065565177 181076459 /nfs/dbraw/zinc/07/64/59/181076459.db2.gz MSUHEIBQNRNGBM-UHFFFAOYSA-N 0 0 233.271 2.766 50 30 BFEARN N#Cc1c(N)sc2c1CCc1ccccc1-2 ZINC000000163961 181078331 /nfs/dbraw/zinc/07/83/31/181078331.db2.gz JJKLELBOXAKAAD-UHFFFAOYSA-N 0 0 226.304 2.968 50 30 BFEARN N#Cc1c2ccccc2nc2c1CCCC2 ZINC000001301176 181078857 /nfs/dbraw/zinc/07/88/57/181078857.db2.gz VEHATGLGJQJYIM-UHFFFAOYSA-N 0 0 208.264 2.985 50 30 BFEARN N#Cc1c(Cl)c(Cl)ccc1[N+](=O)[O-] ZINC000000165687 181078891 /nfs/dbraw/zinc/07/88/91/181078891.db2.gz RDFDRMZYAXQLRT-UHFFFAOYSA-N 0 0 217.011 2.773 50 30 in-vitro BFEARN N#Cc1c2ccc(O)cc2n2ccccc12 ZINC000000170277 181079004 /nfs/dbraw/zinc/07/90/04/181079004.db2.gz OPRUTASSYAGEDI-UHFFFAOYSA-N 0 0 208.220 2.670 50 30 BFEARN N#Cc1cc(F)ccc1NC[C@@H]1CCC=CO1 ZINC000126322440 181088502 /nfs/dbraw/zinc/08/85/02/181088502.db2.gz YRVWZAFGJCDEMA-LBPRGKRZSA-N 0 0 232.258 2.802 50 30 BFEARN N#Cc1cc(F)c(F)c(Br)c1 ZINC000071792132 181086738 /nfs/dbraw/zinc/08/67/38/181086738.db2.gz DUXCHSUPTHPKKD-UHFFFAOYSA-N 0 0 218.000 2.599 50 30 BFEARN N#Cc1cc(F)c(OC(F)(F)F)cc1F ZINC000263624621 181087571 /nfs/dbraw/zinc/08/75/71/181087571.db2.gz SBECIQUQANACKT-UHFFFAOYSA-N 0 0 223.100 2.735 50 30 BFEARN N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)o1 ZINC000000163245 181095533 /nfs/dbraw/zinc/09/55/33/181095533.db2.gz LPVFWLRZUKSHEK-UHFFFAOYSA-N 0 0 214.180 2.726 50 30 BFEARN N#Cc1cc(N)ccc1N1CCCCCC1 ZINC000019092725 181089726 /nfs/dbraw/zinc/08/97/26/181089726.db2.gz PZBCMBNBNDTIMM-UHFFFAOYSA-N 0 0 215.300 2.521 50 30 BFEARN N#Cc1cc2c([nH]c1=S)CCCCC2 ZINC000002321548 181092597 /nfs/dbraw/zinc/09/25/97/181092597.db2.gz KIHZYQBHSQBGAB-UHFFFAOYSA-N 0 0 204.298 2.885 50 30 BFEARN N#Cc1cc([N+](=O)[O-])cnc1NC1CCCCC1 ZINC000024970703 181093342 /nfs/dbraw/zinc/09/33/42/181093342.db2.gz LEAWBQWCRBBZNM-UHFFFAOYSA-N 0 0 246.270 2.606 50 30 BFEARN N#Cc1ccc(Br)c(N)c1Cl ZINC000261508941 181097081 /nfs/dbraw/zinc/09/70/81/181097081.db2.gz YLVGFXCYRKAUFA-UHFFFAOYSA-N 0 0 231.480 2.556 50 30 BFEARN N#Cc1ccc(CC(=O)c2ccccc2)cc1 ZINC000001680196 181102932 /nfs/dbraw/zinc/10/29/32/181102932.db2.gz HSGUYVCQKRLJFD-UHFFFAOYSA-N 0 0 221.259 2.984 50 30 BFEARN N#Cc1ccc(C(=O)OCc2ccccc2)cc1 ZINC000003239269 181101555 /nfs/dbraw/zinc/10/15/55/181101555.db2.gz GIDNRRAOOBZPAB-UHFFFAOYSA-N 0 0 237.258 2.915 50 30 BFEARN N#Cc1ccc(CN[C@@H]2CCCC[C@H]2F)o1 ZINC000335630712 181109113 /nfs/dbraw/zinc/10/91/13/181109113.db2.gz FQGGTUHODHVXLT-VXGBXAGGSA-N 0 0 222.263 2.522 50 30 BFEARN N#Cc1ccc(F)c(Br)c1F ZINC000071790055 181112890 /nfs/dbraw/zinc/11/28/90/181112890.db2.gz CBSFRWKKLLLLNM-UHFFFAOYSA-N 0 0 218.000 2.599 50 30 BFEARN N#Cc1ccc(NC(=O)c2cccs2)cc1 ZINC000000138189 181119341 /nfs/dbraw/zinc/11/93/41/181119341.db2.gz LXYSTXOKGMXKEQ-UHFFFAOYSA-N 0 0 228.276 2.872 50 30 BFEARN N#Cc1ccc(NC(=O)[C@H]2CC=CCC2)cc1 ZINC000013017580 181119415 /nfs/dbraw/zinc/11/94/15/181119415.db2.gz KJTLRJAJNJWRCG-LBPRGKRZSA-N 0 0 226.279 2.853 50 30 BFEARN N#Cc1ccc(N[C@@H]2C[C@@H]2c2ccccc2)nc1 ZINC000044416858 181125789 /nfs/dbraw/zinc/12/57/89/181125789.db2.gz IWLNXDMOVXQCDA-ZIAGYGMSSA-N 0 0 235.290 2.921 50 30 BFEARN N#Cc1ccc(N[C@H]2C[C@H]2c2ccccc2)nc1 ZINC000044416845 181126379 /nfs/dbraw/zinc/12/63/79/181126379.db2.gz IWLNXDMOVXQCDA-KBPBESRZSA-N 0 0 235.290 2.921 50 30 BFEARN N#Cc1cccc(/N=C/c2ccc(O)c(O)c2)c1 ZINC000000561365 181134280 /nfs/dbraw/zinc/13/42/80/181134280.db2.gz BUCMAJIKBMRFDL-CXUHLZMHSA-N 0 0 238.246 2.720 50 30 BFEARN N#Cc1cccc(/N=C/c2ccc(O)cc2O)c1 ZINC000002131484 181134465 /nfs/dbraw/zinc/13/44/65/181134465.db2.gz BTQGCXJRJSROBU-CXUHLZMHSA-N 0 0 238.246 2.720 50 30 BFEARN N#Cc1cccc(C#N)c1N1CCCCCC1 ZINC000008885127 181134844 /nfs/dbraw/zinc/13/48/44/181134844.db2.gz WUYLACNAAVFHDK-UHFFFAOYSA-N 0 0 225.295 2.810 50 30 BFEARN N#Cc1ccc2[nH]cc([C@@H]3CCC(=O)C3)c2c1 ZINC000142550461 181130839 /nfs/dbraw/zinc/13/08/39/181130839.db2.gz PCCIEBVCPXEIFS-SNVBAGLBSA-N 0 0 224.263 2.876 50 30 BFEARN N#Cc1cccc(C(=O)Nc2ccccc2)c1 ZINC000003518690 181135650 /nfs/dbraw/zinc/13/56/50/181135650.db2.gz AHXXHEABMRKBDD-UHFFFAOYSA-N 0 0 222.247 2.811 50 30 BFEARN N#Cc1cccc(C(=O)NCc2cccs2)c1 ZINC000003518791 181135968 /nfs/dbraw/zinc/13/59/68/181135968.db2.gz MLEBEHXVHSWWFA-UHFFFAOYSA-N 0 0 242.303 2.550 50 30 BFEARN N#Cc1cccc(NC(=O)Cc2ccccc2)c1 ZINC000000142250 181140542 /nfs/dbraw/zinc/14/05/42/181140542.db2.gz AFBIVMWJUFLUNW-UHFFFAOYSA-N 0 0 236.274 2.739 50 30 BFEARN N#Cc1ccccc1NC(=O)C1CCCC1 ZINC000006730751 181148376 /nfs/dbraw/zinc/14/83/76/181148376.db2.gz VJYFHBVACAFNQJ-UHFFFAOYSA-N 0 0 214.268 2.687 50 30 BFEARN N#Cc1ccccc1OCC(=O)c1ccccc1 ZINC000000405399 181149176 /nfs/dbraw/zinc/14/91/76/181149176.db2.gz YZBWYXVYCBQRJR-UHFFFAOYSA-N 0 0 237.258 2.820 50 30 BFEARN N#Cc1cccnc1OC1CCCCC1 ZINC000019489248 181153833 /nfs/dbraw/zinc/15/38/33/181153833.db2.gz VVMPGKGYTJRBCO-UHFFFAOYSA-N 0 0 202.257 2.665 50 30 BFEARN N#Cc1cccnc1SCc1cccnc1 ZINC000030822763 181154270 /nfs/dbraw/zinc/15/42/70/181154270.db2.gz UOCYNFGEZRJXPF-UHFFFAOYSA-N 0 0 227.292 2.641 50 30 BFEARN C=CCNC(=S)Nc1cccc(OCC)c1 ZINC000005333189 166397385 /nfs/dbraw/zinc/39/73/85/166397385.db2.gz WAGCJBIPQDEUID-UHFFFAOYSA-N 0 0 236.340 2.558 50 30 BFEARN N#Cc1ccsc1NC(=O)CCc1ccco1 ZINC000040160142 181160377 /nfs/dbraw/zinc/16/03/77/181160377.db2.gz BGIIALGTVDOPAB-UHFFFAOYSA-N 0 0 246.291 2.784 50 30 BFEARN N#Cc1ccsc1NC(=O)Cc1ccccc1 ZINC000004330619 181160678 /nfs/dbraw/zinc/16/06/78/181160678.db2.gz ITQVLKBUTQGVHW-UHFFFAOYSA-N 0 0 242.303 2.801 50 30 BFEARN N#Cc1csc(-c2ccc(F)cc2F)n1 ZINC000000121387 181165435 /nfs/dbraw/zinc/16/54/35/181165435.db2.gz DRWBYYUPPIDFJM-UHFFFAOYSA-N 0 0 222.219 2.960 50 30 BFEARN N#Cc1nc(C(F)(F)F)ccc1Cl ZINC000146985063 181166943 /nfs/dbraw/zinc/16/69/43/181166943.db2.gz MZIUVLZTCOQBQX-UHFFFAOYSA-N 0 0 206.554 2.625 50 30 BFEARN N#Cc1nc(CF)oc1NCc1ccccc1 ZINC000003159772 181167999 /nfs/dbraw/zinc/16/79/99/181167999.db2.gz MYIUEWSKJFYIMW-UHFFFAOYSA-N 0 0 231.230 2.628 50 30 BFEARN N#Cc1nccnc1N[C@@H]1CC[C@H]2CCC[C@@H]2C1 ZINC000329637124 181175046 /nfs/dbraw/zinc/17/50/46/181175046.db2.gz VNGGSONHLUZJGQ-IJLUTSLNSA-N 0 0 242.326 2.729 50 30 BFEARN Cc1c(C)c(C)c(C#CCO)c(C)c1C ZINC000004323241 355353062 /nfs/dbraw/zinc/35/30/62/355353062.db2.gz VPCWNDQUIXKBJN-UHFFFAOYSA-N 0 0 202.297 2.573 50 30 BFEARN C=C(C)CNC(=S)Nc1ccccc1 ZINC000008553298 355684153 /nfs/dbraw/zinc/68/41/53/355684153.db2.gz WDEXQEFRTBKART-UHFFFAOYSA-N 0 0 206.314 2.549 50 30 BFEARN C#C[C@@H](C)OC(=O)Nc1cccc(Cl)c1 ZINC000002036776 355915543 /nfs/dbraw/zinc/91/55/43/355915543.db2.gz ULBXWWGWDPVHAO-MRVPVSSYSA-N 0 0 223.659 2.910 50 30 in-vitro BFEARN C#Cc1cccc(NC(=O)c2ccccc2)c1 ZINC000000169803 355892746 /nfs/dbraw/zinc/89/27/46/355892746.db2.gz WIGMCCAFIFTRAT-UHFFFAOYSA-N 0 0 221.259 2.920 50 30 BFEARN C=CCn1c(=S)[nH]nc1-c1ccccc1OC ZINC000000503887 355897216 /nfs/dbraw/zinc/89/72/16/355897216.db2.gz DPRJSPFDWWPZKN-UHFFFAOYSA-N 0 0 247.323 2.802 50 30 BFEARN C=C1CCCN(C(=O)[C@H]2CC=CCC2)C1 ZINC000618254239 356467272 /nfs/dbraw/zinc/46/72/72/356467272.db2.gz SMSNBBVFPARDFC-LBPRGKRZSA-N 0 0 205.301 2.521 50 30 BFEARN CCOC(=O)[C@@]1(CC)O[C@]1(C)CC(C)C ZINC000086166148 538552875 /nfs/dbraw/zinc/55/28/75/538552875.db2.gz JTHRCBWVMLOORS-VXGBXAGGSA-N 0 0 214.305 2.533 50 30 BFEARN CCOC(=O)[C@@H]1OC12CCC(C(C)C)CC2 ZINC000084324549 538530434 /nfs/dbraw/zinc/53/04/34/538530434.db2.gz MPZSBSMSWILYPK-AKJDGMEZSA-N 0 0 226.316 2.533 50 30 BFEARN C=CCn1nc(C)nc1-c1ccccc1C ZINC000095960214 538611305 /nfs/dbraw/zinc/61/13/05/538611305.db2.gz QGKGSAOHCMXZLV-UHFFFAOYSA-N 0 0 213.284 2.748 50 30 BFEARN CCCCCCNC(=O)c1ccc(C#N)cc1 ZINC000016469282 358573642 /nfs/dbraw/zinc/57/36/42/358573642.db2.gz ISXQKQZKIKHVNV-UHFFFAOYSA-N 0 0 230.311 2.868 50 30 BFEARN C[C@@]1(c2ccccc2Br)O[C@H]1C#N ZINC000306187920 359004446 /nfs/dbraw/zinc/00/44/46/359004446.db2.gz BHHJTSQEEMFIEA-UWVGGRQHSA-N 0 0 238.084 2.587 50 30 BFEARN CSc1cc(-c2cccs2)oc(=O)c1C#N ZINC000026851760 359289033 /nfs/dbraw/zinc/28/90/33/359289033.db2.gz SUSMGQGDFSRWKY-UHFFFAOYSA-N 0 0 249.316 2.962 50 30 BFEARN Cc1cccc(CN2CCC[C@@](C)(C#N)C2)n1 ZINC000612165036 359719458 /nfs/dbraw/zinc/71/94/58/359719458.db2.gz IECOREYRNLJEAV-AWEZNQCLSA-N 0 0 229.327 2.516 50 30 BFEARN CC(C)C(=O)[C@H](C#N)c1ccc(F)cc1 ZINC000036930916 360003025 /nfs/dbraw/zinc/00/30/25/360003025.db2.gz JBQOPAWGHUOSPV-LLVKDONJSA-N 0 0 205.232 2.658 50 30 BFEARN N#CCc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 ZINC000039170463 219821188 /nfs/dbraw/zinc/82/11/88/219821188.db2.gz 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C=CCc1cc(C(=O)N2CCCCC2)ccc1O ZINC000000464715 343269874 /nfs/dbraw/zinc/26/98/74/343269874.db2.gz HHLPDRCRRDEWEL-UHFFFAOYSA-N 0 0 245.322 2.747 50 30 biogenic BFEARN Cc1cc(C)nc(N=NC(C)c2cccs2)n1 ZINC000004995993 343273863 /nfs/dbraw/zinc/27/38/63/343273863.db2.gz IQWIMTCFPJEUJQ-XNTDXEJSSA-N 0 0 246.339 2.991 50 30 BFEARN CC(=O)[C@H](C#N)c1ccc(Br)cc1 ZINC000022126412 187253963 /nfs/dbraw/zinc/25/39/63/187253963.db2.gz KBODHHFICHANMJ-JTQLQIEISA-N 0 0 238.084 2.645 50 30 BFEARN Cc1cc(C)c(C#N)c(-c2ccc(CO)cc2)n1 ZINC000032598334 187256881 /nfs/dbraw/zinc/25/68/81/187256881.db2.gz FYGFOMXKMIKQGD-UHFFFAOYSA-N 0 0 238.290 2.729 50 30 BFEARN CCOc1ccc2nc(CC#N)sc2c1 ZINC000042384904 343435768 /nfs/dbraw/zinc/43/57/68/343435768.db2.gz LIFUNHGTZYPDGD-UHFFFAOYSA-N 0 0 218.281 2.761 50 30 BFEARN COc1ccc(CC#N)c(C(F)(F)F)c1 ZINC000038529806 187262612 /nfs/dbraw/zinc/26/26/12/187262612.db2.gz UIQKAYWWWFKAKU-UHFFFAOYSA-N 0 0 215.174 2.780 50 30 BFEARN N#Cc1cccc(CNC(=O)C[C@H]2C=CCC2)c1 ZINC000045214729 343525849 /nfs/dbraw/zinc/52/58/49/343525849.db2.gz UHENKOBSBQHHQM-LBPRGKRZSA-N 0 0 240.306 2.531 50 30 BFEARN CC[C@H](CC#N)OC(=O)c1cc(Cl)cn1C ZINC000188024378 343882714 /nfs/dbraw/zinc/88/27/14/343882714.db2.gz ADCAWDMOBLJKCB-SECBINFHSA-N 0 0 240.690 2.528 50 30 BFEARN N#Cc1nccn1CC1CCC(F)(F)CC1 ZINC000334587643 343894833 /nfs/dbraw/zinc/89/48/33/343894833.db2.gz SRTNBZRSNJYKMJ-UHFFFAOYSA-N 0 0 225.242 2.580 50 30 BFEARN C#Cc1cccc(NC(=O)c2ccc(C)o2)c1 ZINC000041636822 187354823 /nfs/dbraw/zinc/35/48/23/187354823.db2.gz PNWCAJOHADLHEN-UHFFFAOYSA-N 0 0 225.247 2.822 50 30 BFEARN Cc1cc(F)cc(C(=O)N(CC#N)C(C)C)c1 ZINC000097014450 187289564 /nfs/dbraw/zinc/28/95/64/187289564.db2.gz PJJIPIFULXUFRF-UHFFFAOYSA-N 0 0 234.274 2.508 50 30 BFEARN CCN(C(=S)Nc1ccccc1C#N)C1CC1 ZINC000044073774 344385523 /nfs/dbraw/zinc/38/55/23/344385523.db2.gz DTRAUSPKPLJNIK-UHFFFAOYSA-N 0 0 245.351 2.739 50 30 BFEARN COc1cc(Cl)c(C)cc1NC(=O)CS ZINC000000111834 344545614 /nfs/dbraw/zinc/54/56/14/344545614.db2.gz FEQNBZVPWDRKFW-UHFFFAOYSA-N 0 0 245.731 2.525 50 30 BFEARN CC(=O)C(C(C)=O)=C1Sc2ccccc2N1C ZINC000000264470 344665493 /nfs/dbraw/zinc/66/54/93/344665493.db2.gz YOVIMCRIWSEEKH-UHFFFAOYSA-N 0 0 247.319 2.618 50 30 BFEARN O=[N+]([O-])c1ccccc1-c1ccc(/C=N/O)o1 ZINC000000289564 344676261 /nfs/dbraw/zinc/67/62/61/344676261.db2.gz FTCIWFDLSSWXEP-KPKJPENVSA-N 0 0 232.195 2.663 50 30 BFEARN CC(C)=C[C@H]1[C@@H](C(=O)N/C(C)=C/C(C)=O)C1(C)C ZINC000004027666 187299843 /nfs/dbraw/zinc/29/98/43/187299843.db2.gz WLUZYKNLIBMHCU-SOWQLTKDSA-N 0 0 249.354 2.834 50 30 biogenic BFEARN CC(=O)/C=C/c1ccc(OC(F)F)cc1 ZINC000004077705 187302565 /nfs/dbraw/zinc/30/25/65/187302565.db2.gz FLUINOGRSGZGGH-NSCUHMNNSA-N 0 0 212.195 2.890 50 30 BFEARN N#CCCCn1c(=O)oc2ccc(Cl)cc21 ZINC000009237231 187302816 /nfs/dbraw/zinc/30/28/16/187302816.db2.gz XMWKEWCMBFFTRE-UHFFFAOYSA-N 0 0 236.658 2.552 50 30 BFEARN CCCCCCCCC1N=NC(=S)N1 ZINC000008829078 187303901 /nfs/dbraw/zinc/30/39/01/187303901.db2.gz OTAAOINHVFMIDG-UHFFFAOYSA-N 0 0 213.350 2.996 50 30 BFEARN CCCCOc1ccc(C=NO)cc1OC ZINC000250072127 345473704 /nfs/dbraw/zinc/47/37/04/345473704.db2.gz RECLEGUQTFXNDS-UHFFFAOYSA-N 0 0 223.272 2.682 50 30 BFEARN Cn1c2ccccc2c2c1CCCC2=NO ZINC000252627164 345557540 /nfs/dbraw/zinc/55/75/40/345557540.db2.gz RNZIBACELZNVJG-UHFFFAOYSA-N 0 0 214.268 2.693 50 30 BFEARN C=CCNC(=O)N1CC[C@@H](c2ccccc2F)C1 ZINC000095389716 345686328 /nfs/dbraw/zinc/68/63/28/345686328.db2.gz YYLFEXYAYSYYIF-LLVKDONJSA-N 0 0 248.301 2.511 50 30 BFEARN C#Cc1cccc(NC(=O)c2ccsc2)c1 ZINC000015544875 187310303 /nfs/dbraw/zinc/31/03/03/187310303.db2.gz DINSUOQXEVJVPY-UHFFFAOYSA-N 0 0 227.288 2.982 50 30 BFEARN Cc1ccc2c(c1)[C@]1(C)C=CC(=O)C[C@@H]1O2 ZINC000000338953 178958012 /nfs/dbraw/zinc/95/80/12/178958012.db2.gz RGTPQXAKJODXMX-KBPBESRZSA-N 0 0 214.264 2.543 50 30 BFEARN CCOc1ccc(NN=C2C(C)=NN=C2C)cc1 ZINC000005593037 346267099 /nfs/dbraw/zinc/26/70/99/346267099.db2.gz UDQXNTUJNWRZAD-UHFFFAOYSA-N 0 0 244.298 2.704 50 30 BFEARN CC(C)(C)N(O)C[C@H](C#N)c1ccccc1 ZINC000000405055 346418619 /nfs/dbraw/zinc/41/86/19/346418619.db2.gz IBMYLULUARDVBI-LBPRGKRZSA-N 0 0 218.300 2.783 50 30 BFEARN CCCC(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000053496599 168562115 /nfs/dbraw/zinc/56/21/15/168562115.db2.gz KEPWDIITFWXFFS-UHFFFAOYSA-N 0 0 222.675 2.950 50 30 BFEARN CC(C)c1ccc2occ(C#N)c(=O)c2c1 ZINC000000155078 346696013 /nfs/dbraw/zinc/69/60/13/346696013.db2.gz IMVAJLIIWCJMJP-UHFFFAOYSA-N 0 0 213.236 2.788 50 30 BFEARN CSc1n[nH]c(-c2ccccc2)c1C#N ZINC000000166055 346772402 /nfs/dbraw/zinc/77/24/02/346772402.db2.gz WSBJQBQJMRMWHC-UHFFFAOYSA-N 0 0 215.281 2.670 50 30 BFEARN N#CCCC/C=C\CO[C@@H]1CCCCO1 ZINC000039118476 346739837 /nfs/dbraw/zinc/73/98/37/346739837.db2.gz RIWZVGMEJFXPKY-RYBZSIHZSA-N 0 0 209.289 2.780 50 30 BFEARN CN(CCC#N)Cc1cccc(Cl)c1 ZINC000019834159 347360726 /nfs/dbraw/zinc/36/07/26/347360726.db2.gz YHFFCHUEGCBQNT-UHFFFAOYSA-N 0 0 208.692 2.685 50 30 BFEARN Cc1ccccc1NC1=NC[C@@H](C)S1 ZINC000000135003 179245137 /nfs/dbraw/zinc/24/51/37/179245137.db2.gz NMDZRTMSJGRLJV-SECBINFHSA-N 0 0 206.314 2.707 50 30 BFEARN Cc1ccccc1C(=O)NCC#Cc1ccccc1 ZINC000057547684 179249839 /nfs/dbraw/zinc/24/98/39/179249839.db2.gz ZOCSWQAYNFTHBB-UHFFFAOYSA-N 0 0 249.313 2.777 50 30 BFEARN Cc1cncc(/C=C/c2ccc(C#N)s2)n1 ZINC000195313817 347625276 /nfs/dbraw/zinc/62/52/76/347625276.db2.gz UDRUDGZWQBCUDH-NSCUHMNNSA-N 0 0 227.292 2.889 50 30 BFEARN C=C[C@@H](CC)OC(=O)c1cccc(C)n1 ZINC000195550537 347641862 /nfs/dbraw/zinc/64/18/62/347641862.db2.gz FLHYCAUVIOBMDT-JTQLQIEISA-N 0 0 205.257 2.511 50 30 BFEARN C=CCN(Cc1cncnc1)c1ccccc1 ZINC000195579116 347648736 /nfs/dbraw/zinc/64/87/36/347648736.db2.gz MEAGWESMYZIEIT-UHFFFAOYSA-N 0 0 225.295 2.669 50 30 BFEARN C=CCCO[C@H](C)C(=O)N1CCCCCCC1 ZINC000125064056 166274390 /nfs/dbraw/zinc/27/43/90/166274390.db2.gz LHHWZXAGALNKCX-CYBMUJFWSA-N 0 0 239.359 2.760 50 30 BFEARN C[C@H](C#N)Sc1n[nH]c(-c2ccccc2F)n1 ZINC000005677556 349064647 /nfs/dbraw/zinc/06/46/47/349064647.db2.gz QIBDWGGTUFETIY-SSDOTTSWSA-N 0 0 248.286 2.615 50 30 BFEARN Cc1ccc(Br)c(C#N)c1F ZINC000075847048 349268929 /nfs/dbraw/zinc/26/89/29/349268929.db2.gz YDTVNJZLFQHHMQ-UHFFFAOYSA-N 0 0 214.037 2.768 50 30 BFEARN N#C[C@H](c1ccccn1)c1ccccc1F ZINC000032012669 190984692 /nfs/dbraw/zinc/98/46/92/190984692.db2.gz FAXGMCWXNSTNQI-NSHDSACASA-N 0 0 212.227 2.876 50 30 BFEARN CCC[C@]1(C(=O)OCC)O[C@]1(C)CC(C)C ZINC000211970320 538059799 /nfs/dbraw/zinc/05/97/99/538059799.db2.gz VGJJOZJIBFDZRP-CHWSQXEVSA-N 0 0 228.332 2.923 50 30 BFEARN Cc1nc2ccccc2nc1S[C@H](C)C#N ZINC000029282277 180105248 /nfs/dbraw/zinc/10/52/48/180105248.db2.gz WQBCGXRQDSBWKA-MRVPVSSYSA-N 0 0 229.308 2.942 50 30 BFEARN CCC[C@]1(C(=O)OCC)O[C@@]1(C)[C@@H](C)CC ZINC000212074052 538064916 /nfs/dbraw/zinc/06/49/16/538064916.db2.gz HGWBOZRGHRMLBC-WCFLWFBJSA-N 0 0 228.332 2.923 50 30 BFEARN N#CCCC[S@@](=O)Cc1cccc(Cl)c1 ZINC000097164031 191058773 /nfs/dbraw/zinc/05/87/73/191058773.db2.gz YCEXGONQIHQJIU-HNNXBMFYSA-N 0 0 241.743 2.892 50 30 BFEARN CC(C)(C)C(=O)Cc1nc2ccccc2oc1=O ZINC000100549804 191063332 /nfs/dbraw/zinc/06/33/32/191063332.db2.gz IBBQAWOGIGVTQC-NTMALXAHSA-N 0 0 245.278 2.517 50 30 BFEARN Cc1cc(C)n2c3ccccc3nc2c1C#N ZINC000000361152 350242857 /nfs/dbraw/zinc/24/28/57/350242857.db2.gz VEEHUUCFPCGPKD-UHFFFAOYSA-N 0 0 221.263 2.976 50 30 BFEARN C=C(C)C(C)(C)C(=O)N[C@@H]1CC[C@H](F)C1 ZINC000335090592 350268639 /nfs/dbraw/zinc/26/86/39/350268639.db2.gz HAQOOWSWGVKINL-VHSXEESVSA-N 0 0 213.296 2.596 50 30 BFEARN CC1(C)C[C@@]2(CCC[N@H+](CCC#N)C2)CCO1 ZINC000001764283 191113823 /nfs/dbraw/zinc/11/38/23/191113823.db2.gz KHWAEWQNTJDFAN-CQSZACIVSA-N 0 0 236.359 2.571 50 30 biogenic BFEARN C=CCN(CC=C)C(=O)[C@@H](C)c1ccccc1 ZINC000096319180 166330451 /nfs/dbraw/zinc/33/04/51/166330451.db2.gz IOFUBYRUMJCNPL-ZDUSSCGKSA-N 0 0 229.323 2.991 50 30 BFEARN CC(=O)OC1=C(C)C(C)(C)[C@H](C#N)CC1 ZINC000004831075 191120782 /nfs/dbraw/zinc/12/07/82/191120782.db2.gz PBBTZKTUMCOJSI-JTQLQIEISA-N 0 0 207.273 2.783 50 30 BFEARN C=CCNc1nc(-c2ccncc2)cs1 ZINC000005848731 191122957 /nfs/dbraw/zinc/12/29/57/191122957.db2.gz AGBJSRBGYGJNLA-UHFFFAOYSA-N 0 0 217.297 2.803 50 30 BFEARN ClC(Cl)(Cl)[C@@]1(C2CC2)CO1 ZINC000064038141 180568873 /nfs/dbraw/zinc/56/88/73/180568873.db2.gz CPEPDVGKTJJWIK-YFKPBYRVSA-N 0 0 201.480 2.536 50 30 BFEARN CCCC[C@@H]1CC(=O)C=C(C)[C@@H]1C(=O)OCC ZINC000001828447 351520375 /nfs/dbraw/zinc/52/03/75/351520375.db2.gz BZLBWMNDZNYHDT-YPMHNXCESA-N 0 0 238.327 2.891 50 30 biogenic BFEARN Cn1cc(/C=C/C(=O)c2ccc(F)cc2F)cn1 ZINC000065498468 180629105 /nfs/dbraw/zinc/62/91/05/180629105.db2.gz MKJYNPVYKQGBBI-GORDUTHDSA-N 0 0 248.232 2.594 50 30 BFEARN CC(C)C[C@]1(c2ccccc2)O[C@H]1C#N ZINC000307229781 351676534 /nfs/dbraw/zinc/67/65/34/351676534.db2.gz ADFVQCWJAYKEKM-QWHCGFSZSA-N 0 0 201.269 2.850 50 30 BFEARN Cc1csc(Sc2ncccc2C#N)n1 ZINC000012534201 351972413 /nfs/dbraw/zinc/97/24/13/351972413.db2.gz RAKSLYLCGYMZSV-UHFFFAOYSA-N 0 0 233.321 2.869 50 30 BFEARN Cc1ccc(NC(=O)c2ccc(C#N)cc2)nc1 ZINC000012538895 352004048 /nfs/dbraw/zinc/00/40/48/352004048.db2.gz CMDHMRWJCNHQRU-UHFFFAOYSA-N 0 0 237.262 2.514 50 30 BFEARN Cc1ccnc(NC(=O)c2cccc(C#N)c2)c1 ZINC000012545531 352077598 /nfs/dbraw/zinc/07/75/98/352077598.db2.gz OAZMMXBHTCIOOT-UHFFFAOYSA-N 0 0 237.262 2.514 50 30 BFEARN CN(C(=O)C1(C#N)CCCC1)C1CCCCC1 ZINC000044290638 352248507 /nfs/dbraw/zinc/24/85/07/352248507.db2.gz VKURWOHQONCSPR-UHFFFAOYSA-N 0 0 234.343 2.861 50 30 BFEARN CC1(C)C[C@@]2(CCCN(CC#N)C2)CCS1 ZINC000025436012 187665577 /nfs/dbraw/zinc/66/55/77/187665577.db2.gz SEQDWDRJHKRAEZ-CYBMUJFWSA-N 0 0 238.400 2.898 50 30 biogenic BFEARN CC(=O)Nc1ccc(NC2=CC(=O)CCC2)cc1 ZINC000005186348 187928387 /nfs/dbraw/zinc/92/83/87/187928387.db2.gz DZVWBYQERAOXQQ-UHFFFAOYSA-N 0 0 244.294 2.694 50 30 BFEARN N#CCCN1CCC(Nc2ccccc2F)CC1 ZINC000072688307 187940416 /nfs/dbraw/zinc/94/04/16/187940416.db2.gz HZDTVAWQEVAQJX-UHFFFAOYSA-N 0 0 247.317 2.616 50 30 BFEARN CCOc1cc(Br)c(F)cc1C#N ZINC000095217936 187974456 /nfs/dbraw/zinc/97/44/56/187974456.db2.gz RFQMRYFIZBEFEH-UHFFFAOYSA-N 0 0 244.063 2.859 50 30 BFEARN CC(C)=C[C@H]1[C@H](C(=O)N(CC#N)C2CC2)C1(C)C ZINC000095956371 187975369 /nfs/dbraw/zinc/97/53/69/187975369.db2.gz RIZTUHGISSPNID-QWHCGFSZSA-N 0 0 246.354 2.739 50 30 BFEARN c1coc(C2=NN=CC2=NNc2ccccc2)c1 ZINC000100506016 187977233 /nfs/dbraw/zinc/97/72/33/187977233.db2.gz DDZROFVNUQBLPB-LFIBNONCSA-N 0 0 238.250 2.536 50 30 BFEARN CC(=O)C(Cl)=NNc1ccc(C)cc1 ZINC000103538821 187978013 /nfs/dbraw/zinc/97/80/13/187978013.db2.gz SZUGRZADBSQNJK-RAXLEYEMSA-N 0 0 210.664 2.548 50 30 BFEARN N#CCCN(Cc1ccccn1)[C@H]1C=CCCC1 ZINC000096455341 188017466 /nfs/dbraw/zinc/01/74/66/188017466.db2.gz GBIGFRRMTFDVCM-HNNXBMFYSA-N 0 0 241.338 2.906 50 30 BFEARN C=C(C)CCc1ccc(C(=O)OCC)o1 ZINC000043209559 188042525 /nfs/dbraw/zinc/04/25/25/188042525.db2.gz QVASJMDKPPWMBE-UHFFFAOYSA-N 0 0 208.257 2.965 50 30 BFEARN C=C(Cl)Cc1ccc2c(c1)OCCO2 ZINC000043209582 188042530 /nfs/dbraw/zinc/04/25/30/188042530.db2.gz CAYVELWTNHXFHZ-UHFFFAOYSA-N 0 0 210.660 2.753 50 30 BFEARN C=C(Cl)Cn1nc(-c2ccccc2)ccc1=O ZINC000040287987 188043122 /nfs/dbraw/zinc/04/31/22/188043122.db2.gz HIIUNSFWMGMHNV-UHFFFAOYSA-N 0 0 246.697 2.663 50 30 BFEARN C=CCNc1ccccc1C(=O)N1CCC[C@@H]1C ZINC000065503622 188050457 /nfs/dbraw/zinc/05/04/57/188050457.db2.gz DAWDBCJSIJDLTJ-LBPRGKRZSA-N 0 0 244.338 2.909 50 30 BFEARN CC(C)C[C@@](C)(O)C#C[C@@](C)(O)CC(C)C ZINC000012359964 188052074 /nfs/dbraw/zinc/05/20/74/188052074.db2.gz LXOFYPKXCSULTL-OKILXGFUSA-N 0 0 226.360 2.584 50 30 in-vitro BFEARN FCC(F)(F)C(F)(F)C(F)(F)F ZINC000002560331 180922040 /nfs/dbraw/zinc/92/20/40/180922040.db2.gz XALFNZSGFNPWSM-UHFFFAOYSA-N 0 0 202.044 2.789 50 30 BFEARN CC(=O)C(=NNc1ccc(C(C)C)cc1)C(C)=O ZINC000000137409 188272137 /nfs/dbraw/zinc/27/21/37/188272137.db2.gz HHZAKBRUHVIJMJ-UHFFFAOYSA-N 0 0 246.310 2.756 50 30 BFEARN CC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000298255 188272722 /nfs/dbraw/zinc/27/27/22/188272722.db2.gz CKZAAOIKKBVMLF-ZETCQYMHSA-N 0 0 234.324 2.703 50 30 BFEARN CC(=NNc1ccccc1)c1ccccn1 ZINC000005184094 188277339 /nfs/dbraw/zinc/27/73/39/188277339.db2.gz IAHWYHYXNQDZNV-RVDMUPIBSA-N 0 0 211.268 2.918 50 30 BFEARN N#Cc1ccc(C(=O)Nc2ccc(F)cc2)cc1 ZINC000005558753 188278112 /nfs/dbraw/zinc/27/81/12/188278112.db2.gz AMTOPALZRCUCLW-UHFFFAOYSA-N 0 0 240.237 2.950 50 30 BFEARN CCCN=Cc1cc2cc(OC)ccc2[nH]c1=O ZINC000009158349 188278732 /nfs/dbraw/zinc/27/87/32/188278732.db2.gz LGLTWGONYBKVSK-OQLLNIDSSA-N 0 0 244.294 2.778 50 30 BFEARN CC#Cn1c2ccccc2c(=O)c2ccccc21 ZINC000036380983 188278939 /nfs/dbraw/zinc/27/89/39/188278939.db2.gz LRAICOJVYQWOQX-UHFFFAOYSA-N 0 0 233.270 2.984 50 30 BFEARN COc1ccc2[nH]c(C)c(CC#N)c2c1 ZINC000019725674 188281757 /nfs/dbraw/zinc/28/17/57/188281757.db2.gz CAMHBEZHHXYWLX-UHFFFAOYSA-N 0 0 200.241 2.551 50 30 BFEARN N#Cc1cccc2[nH]cc(Br)c21 ZINC000042684391 188294426 /nfs/dbraw/zinc/29/44/26/188294426.db2.gz FFSJNHMOWYMQJQ-UHFFFAOYSA-N 0 0 221.057 2.802 50 30 BFEARN N#Cc1cccc(-c2nsc(Cl)n2)c1 ZINC000043220553 188295954 /nfs/dbraw/zinc/29/59/54/188295954.db2.gz GTURXLWPXXDAIQ-UHFFFAOYSA-N 0 0 221.672 2.730 50 30 BFEARN N#CCSCC(=O)Nc1cccc(Cl)c1 ZINC000047902435 188297274 /nfs/dbraw/zinc/29/72/74/188297274.db2.gz SDEXMSCQOGBMAY-UHFFFAOYSA-N 0 0 240.715 2.535 50 30 BFEARN C=CCn1cc(-c2ccccc2)cc(C#N)c1=O ZINC000003133099 188302295 /nfs/dbraw/zinc/30/22/95/188302295.db2.gz BSXRGPIZZGMTMF-UHFFFAOYSA-N 0 0 236.274 2.573 50 30 BFEARN CC(C)n1cc(C(=O)/C=C/c2cccnc2)cn1 ZINC000058277643 188302709 /nfs/dbraw/zinc/30/27/09/188302709.db2.gz VLUNZIQJVKRNTF-AATRIKPKSA-N 0 0 241.294 2.755 50 30 BFEARN N#Cc1cccc(-c2ccc(Cl)nn2)c1 ZINC000069637444 188305332 /nfs/dbraw/zinc/30/53/32/188305332.db2.gz FEBMKURRASMYRN-UHFFFAOYSA-N 0 0 215.643 2.669 50 30 BFEARN N#C[C@@H](c1ccccc1)N1CCC(F)(F)CC1 ZINC000071257242 188305501 /nfs/dbraw/zinc/30/55/01/188305501.db2.gz DPTQIWCUTDHOIM-LBPRGKRZSA-N 0 0 236.265 2.982 50 30 BFEARN C=C(Br)C(F)(F)Br ZINC000002555167 188327639 /nfs/dbraw/zinc/32/76/39/188327639.db2.gz XWOGOZVYKBOSPJ-UHFFFAOYSA-N 0 0 235.853 2.883 50 30 BFEARN N#CCOC(=O)c1cc2c(cccc2F)s1 ZINC000007251009 188333119 /nfs/dbraw/zinc/33/31/19/188333119.db2.gz SILSYQAOAWWOIV-UHFFFAOYSA-N 0 0 235.239 2.721 50 30 BFEARN C=CCn1cc(C[N@H+]2CC[C@H](CCC)C2)c(C)n1 ZINC000055119058 353348387 /nfs/dbraw/zinc/34/83/87/353348387.db2.gz NIXZTRXOZVVTAR-AWEZNQCLSA-N 0 0 247.386 3.000 50 30 BFEARN C=C(C)CCOc1ccc(C=O)cc1OC ZINC000003222705 188335980 /nfs/dbraw/zinc/33/59/80/188335980.db2.gz NISWWLODFKKTLX-UHFFFAOYSA-N 0 0 220.268 2.853 50 30 BFEARN N#CCSc1ccc2ccccc2n1 ZINC000032537672 188357689 /nfs/dbraw/zinc/35/76/89/188357689.db2.gz CNTLSWVUTPULTC-UHFFFAOYSA-N 0 0 200.266 2.850 50 30 BFEARN C#Cc1cccc(NC(=O)N(CC=C)CC=C)c1 ZINC000040526900 188396759 /nfs/dbraw/zinc/39/67/59/188396759.db2.gz INFHFGJUXJHJBC-UHFFFAOYSA-N 0 0 240.306 2.874 50 30 BFEARN C#Cc1cccc(NC(=O)/C=C\c2ccncc2)c1 ZINC000098054524 188406439 /nfs/dbraw/zinc/40/64/39/188406439.db2.gz BGMDRNRIXSUPMH-SREVYHEPSA-N 0 0 248.285 2.715 50 30 BFEARN N#Cc1cccc(N=Cc2ccc(O)cc2O)c1 ZINC000252460118 363268385 /nfs/dbraw/zinc/26/83/85/363268385.db2.gz BTQGCXJRJSROBU-UHFFFAOYSA-N 0 0 238.246 2.720 50 30 BFEARN N#CC1(C(=O)NCc2ccc(F)cc2)CCCC1 ZINC000007334442 181028773 /nfs/dbraw/zinc/02/87/73/181028773.db2.gz HUCBCLUQEJHOPY-UHFFFAOYSA-N 0 0 246.285 2.526 50 30 BFEARN N#CCN1CCC(c2c[nH]c3ccccc23)CC1 ZINC000059357956 181041245 /nfs/dbraw/zinc/04/12/45/181041245.db2.gz VTURDHXSBNJEOD-UHFFFAOYSA-N 0 0 239.322 2.871 50 30 BFEARN N#CCOc1ccnc2ccc(Cl)cc21 ZINC000040227512 181044136 /nfs/dbraw/zinc/04/41/36/181044136.db2.gz SJUSFJRXADDZIV-UHFFFAOYSA-N 0 0 218.643 2.791 50 30 BFEARN N#CCc1c[nH]c2cccc(Br)c12 ZINC000035635619 181046969 /nfs/dbraw/zinc/04/69/69/181046969.db2.gz CGFUOBNYUICDPH-UHFFFAOYSA-N 0 0 235.084 2.996 50 30 BFEARN N#CCc1nc(-c2ccccc2O)cs1 ZINC000084847081 181049601 /nfs/dbraw/zinc/04/96/01/181049601.db2.gz DFCKIVCAZHEHDU-UHFFFAOYSA-N 0 0 216.265 2.582 50 30 BFEARN N#CCc1nc(-c2ccccc2)cs1 ZINC000000088487 181049606 /nfs/dbraw/zinc/04/96/06/181049606.db2.gz SOFCSIBVJROWGI-UHFFFAOYSA-N 0 0 200.266 2.876 50 30 BFEARN C=CC#CC(C)(C)c1ccc(O)c(OC)c1 ZINC000002132972 363292260 /nfs/dbraw/zinc/29/22/60/363292260.db2.gz NRNONKAIYSOBQY-UHFFFAOYSA-N 0 0 216.280 2.868 50 30 biogenic BFEARN N#CCc1cc(Br)ccc1F ZINC000019275005 181048191 /nfs/dbraw/zinc/04/81/91/181048191.db2.gz CVMIQENCTVIYOH-UHFFFAOYSA-N 0 0 214.037 2.654 50 30 BFEARN N#C[C@H](N)c1cc(Cl)cc(Cl)c1 ZINC000037404315 181064860 /nfs/dbraw/zinc/06/48/60/181064860.db2.gz TUUROTCSOWXLGM-QMMMGPOBSA-N 0 0 201.056 2.517 50 30 BFEARN N#C[C@H](Nc1ccccc1)c1ccccn1 ZINC000006732160 181066825 /nfs/dbraw/zinc/06/68/25/181066825.db2.gz UCPRBCNEOGYFEY-ZDUSSCGKSA-N 0 0 209.252 2.758 50 30 BFEARN N#Cc1c(N)scc1-c1ccc2c(c1)OCO2 ZINC000000188888 181071730 /nfs/dbraw/zinc/07/17/30/181071730.db2.gz BFECTSJQJVUEPP-UHFFFAOYSA-N 0 0 244.275 2.598 50 30 BFEARN N#Cc1c(-c2ccccc2)nc2n1CCS2 ZINC000000109320 181072753 /nfs/dbraw/zinc/07/27/53/181072753.db2.gz IZQIKDXGZAUCPH-UHFFFAOYSA-N 0 0 227.292 2.527 50 30 BFEARN N#Cc1c(Br)cccc1NC1CC1 ZINC000095495719 181073124 /nfs/dbraw/zinc/07/31/24/181073124.db2.gz ISICKMZHCHSRPP-UHFFFAOYSA-N 0 0 237.100 2.895 50 30 BFEARN N#C[C@H]1CCCC[C@H]1OC(=O)C1CCCC1 ZINC000078612063 181068742 /nfs/dbraw/zinc/06/87/42/181068742.db2.gz MKWRPFNJQYLXSL-VXGBXAGGSA-N 0 0 221.300 2.802 50 30 BFEARN N#Cc1c(F)cccc1NC1(CCO)CCCC1 ZINC000253431280 181076236 /nfs/dbraw/zinc/07/62/36/181076236.db2.gz UZKMDOGFAHBUTO-UHFFFAOYSA-N 0 0 248.301 2.804 50 30 BFEARN N#Cc1cc(C(=O)Cc2ccc(Cl)cc2)c[nH]1 ZINC000001385644 181082742 /nfs/dbraw/zinc/08/27/42/181082742.db2.gz ZUCGOHYGFSNHIU-UHFFFAOYSA-N 0 0 244.681 2.965 50 30 BFEARN N#Cc1c(N)c(Br)cc(Cl)c1F ZINC000015443831 181077382 /nfs/dbraw/zinc/07/73/82/181077382.db2.gz QDBMUGJYCLTPIJ-UHFFFAOYSA-N 0 0 249.470 2.695 50 30 BFEARN N#Cc1cc(C#N)cc(/N=C/c2ccco2)c1 ZINC000005716070 181082868 /nfs/dbraw/zinc/08/28/68/181082868.db2.gz WCXXVALIRSYZLT-CXUHLZMHSA-N 0 0 221.219 2.774 50 30 BFEARN N#Cc1c2ccccc2sc1[N+](=O)[O-] ZINC000039123429 181079083 /nfs/dbraw/zinc/07/90/83/181079083.db2.gz TXCYUAKLWWCFEH-UHFFFAOYSA-N 0 0 204.210 2.681 50 30 BFEARN N#Cc1cc(Br)nc2ccccc12 ZINC000014982233 181083010 /nfs/dbraw/zinc/08/30/10/181083010.db2.gz WBJXNFJBFBJGHO-UHFFFAOYSA-N 0 0 233.068 2.869 50 30 BFEARN N#Cc1cc(C(F)(F)F)cc(Cl)n1 ZINC000088190104 181085049 /nfs/dbraw/zinc/08/50/49/181085049.db2.gz HQVYLNKDLDHDMB-UHFFFAOYSA-N 0 0 206.554 2.625 50 30 BFEARN N#Cc1cc(Cl)cc(Br)c1N ZINC000015443807 181086004 /nfs/dbraw/zinc/08/60/04/181086004.db2.gz BWYLAELWYGJTEX-UHFFFAOYSA-N 0 0 231.480 2.556 50 30 BFEARN N#Cc1cc2cc(Br)ccc2[nH]1 ZINC000082046762 181094050 /nfs/dbraw/zinc/09/40/50/181094050.db2.gz PWYJCECTKKQOTQ-UHFFFAOYSA-N 0 0 221.057 2.802 50 30 BFEARN N#Cc1cc2ccc(Br)cc2[nH]1 ZINC000083305308 181094151 /nfs/dbraw/zinc/09/41/51/181094151.db2.gz MMTZWOPSFGBVSK-UHFFFAOYSA-N 0 0 221.057 2.802 50 30 BFEARN N#Cc1ccc(-c2ccc(O)cc2)cc1O ZINC000065341294 181095137 /nfs/dbraw/zinc/09/51/37/181095137.db2.gz BCDTVDHAXREYJE-UHFFFAOYSA-N 0 0 211.220 2.636 50 30 BFEARN N#Cc1ccc(-c2cc(O)cc(C#N)c2)cc1 ZINC000065341306 181095545 /nfs/dbraw/zinc/09/55/45/181095545.db2.gz DIJDJBUVDVMXFR-UHFFFAOYSA-N 0 0 220.231 2.803 50 30 BFEARN N#Cc1cc(NC(=O)C2CC2)ccc1Cl ZINC000048824356 181089770 /nfs/dbraw/zinc/08/97/70/181089770.db2.gz RVNUQWQTJKKDDO-UHFFFAOYSA-N 0 0 220.659 2.560 50 30 BFEARN C=CCNC(=O)[C@H](C)SCc1ccccc1 ZINC000002958029 166389357 /nfs/dbraw/zinc/38/93/57/166389357.db2.gz MIONOTDUIWCNJK-NSHDSACASA-N 0 0 235.352 2.611 50 30 BFEARN N#Cc1cc([N+](=O)[O-])ccc1Nc1ccccn1 ZINC000008703003 181093307 /nfs/dbraw/zinc/09/33/07/181093307.db2.gz CCEDMUKBTAKLPF-UHFFFAOYSA-N 0 0 240.222 2.605 50 30 BFEARN N#Cc1ccc(C(=O)/C=C\c2ccncc2)cc1 ZINC000096305127 181096964 /nfs/dbraw/zinc/09/69/64/181096964.db2.gz TZTOMGCDFBAGDX-UTCJRWHESA-N 0 0 234.258 2.849 50 30 BFEARN N#Cc1ccc(Br)cc1Cl ZINC000002390020 181097022 /nfs/dbraw/zinc/09/70/22/181097022.db2.gz AYQBMZNSJPVADT-UHFFFAOYSA-N 0 0 216.465 2.974 50 30 BFEARN N#Cc1ccc(C#Cc2ccccc2)cc1 ZINC000004286888 181097370 /nfs/dbraw/zinc/09/73/70/181097370.db2.gz JVUBQICKOVCBNM-UHFFFAOYSA-N 0 0 203.244 2.958 50 30 BFEARN N#Cc1ccc(Cl)nc1C(F)(F)F ZINC000075898640 181111764 /nfs/dbraw/zinc/11/17/64/181111764.db2.gz YNOOOWSRQHMRAA-UHFFFAOYSA-N 0 0 206.554 2.625 50 30 BFEARN N#Cc1ccc(N2C[C@@H]3CCCC[C@@H]3C2)nc1 ZINC000098018819 181117559 /nfs/dbraw/zinc/11/75/59/181117559.db2.gz PSBWQKHPIBQPFZ-BETUJISGSA-N 0 0 227.311 2.580 50 30 BFEARN N#Cc1ccc2c(c1)nnn2C1CCCCC1 ZINC000095495623 181132604 /nfs/dbraw/zinc/13/26/04/181132604.db2.gz MJOUMNCIFSQQHC-UHFFFAOYSA-N 0 0 226.283 2.808 50 30 BFEARN N#Cc1cccc(-c2cccc(C=O)c2O)c1 ZINC000065341767 181133816 /nfs/dbraw/zinc/13/38/16/181133816.db2.gz OGDANKKNPVLHPK-UHFFFAOYSA-N 0 0 223.231 2.743 50 30 BFEARN N#Cc1cccc(/N=C2\C(=O)Nc3ccccc32)c1 ZINC000012377193 181134379 /nfs/dbraw/zinc/13/43/79/181134379.db2.gz IJVSKXDEYRTYGW-UHFFFAOYSA-N 0 0 247.257 2.631 50 30 BFEARN N#Cc1ccc2[nH]c(-c3ccco3)nc2c1 ZINC000096874441 181131170 /nfs/dbraw/zinc/13/11/70/181131170.db2.gz YYOGXTRQEAGSJK-UHFFFAOYSA-N 0 0 209.208 2.695 50 30 BFEARN N#Cc1cccc(NC(=O)/C=C\c2cccnc2)c1 ZINC000096988875 181139986 /nfs/dbraw/zinc/13/99/86/181139986.db2.gz NXCYBBCWXKOWHG-SREVYHEPSA-N 0 0 249.273 2.605 50 30 BFEARN N#Cc1ccccc1-n1cnc2ccccc21 ZINC000012397829 181144272 /nfs/dbraw/zinc/14/42/72/181144272.db2.gz OENXQLAWUPRDQB-UHFFFAOYSA-N 0 0 219.247 2.897 50 30 BFEARN C=C(C)C(C)(C)C(=O)N[C@H]1CC[C@H](F)C1 ZINC000335090590 354626100 /nfs/dbraw/zinc/62/61/00/354626100.db2.gz HAQOOWSWGVKINL-UWVGGRQHSA-N 0 0 213.296 2.596 50 30 BFEARN N#Cc1ccccc1Cn1cnc2ccccc21 ZINC000015551334 181146830 /nfs/dbraw/zinc/14/68/30/181146830.db2.gz ZLRJVVUFIRCVSQ-UHFFFAOYSA-N 0 0 233.274 2.956 50 30 BFEARN N#Cc1ccccc1COc1ccc(CO)cc1 ZINC000002837724 181147241 /nfs/dbraw/zinc/14/72/41/181147241.db2.gz BRNBIKDBMFHMNT-UHFFFAOYSA-N 0 0 239.274 2.630 50 30 BFEARN N#Cc1ccccc1NC(=O)Cc1ccccc1 ZINC000000142255 181148282 /nfs/dbraw/zinc/14/82/82/181148282.db2.gz JJPHVTNXDLOCHU-UHFFFAOYSA-N 0 0 236.274 2.739 50 30 BFEARN N#Cc1ccccc1NC(=O)[C@H]1CC=CCC1 ZINC000068233503 181148303 /nfs/dbraw/zinc/14/83/03/181148303.db2.gz BUVHBFFDVKDURM-NSHDSACASA-N 0 0 226.279 2.853 50 30 BFEARN N#Cc1cccn1Cc1ccc(F)cc1 ZINC000032919206 181150734 /nfs/dbraw/zinc/15/07/34/181150734.db2.gz MKXXNQNGJGDKEX-UHFFFAOYSA-N 0 0 200.216 2.547 50 30 BFEARN N#Cc1cccnc1NCCc1cccs1 ZINC000019483530 181152791 /nfs/dbraw/zinc/15/27/91/181152791.db2.gz MANPWYVGZBRYFB-UHFFFAOYSA-N 0 0 229.308 2.669 50 30 BFEARN N#Cc1cccnc1NCc1ccccc1F ZINC000019486195 181152847 /nfs/dbraw/zinc/15/28/47/181152847.db2.gz IDMQAXQDUFFLDP-UHFFFAOYSA-N 0 0 227.242 2.704 50 30 BFEARN N#Cc1ccnc(OCc2ccccc2)c1 ZINC000019423491 181158070 /nfs/dbraw/zinc/15/80/70/181158070.db2.gz KYMIUUVPYRKLMC-UHFFFAOYSA-N 0 0 210.236 2.532 50 30 BFEARN N#Cc1cn(-c2ccccc2)nc1-c1ccncc1 ZINC000000619062 181161083 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247.338 2.952 50 30 BFEARN C=CCSc1nc(C)ccc1[N+](=O)[O-] ZINC000002051248 355915602 /nfs/dbraw/zinc/91/56/02/355915602.db2.gz YGWYDZPRNVKPAV-UHFFFAOYSA-N 0 0 210.258 2.576 50 30 BFEARN C=CCC(CC=C)(C(N)=O)c1ccccc1 ZINC000000615830 355898652 /nfs/dbraw/zinc/89/86/52/355898652.db2.gz OLTOLZPJXXAQOK-UHFFFAOYSA-N 0 0 215.296 2.562 50 30 BFEARN C#Cc1cccc(NC(=O)c2cccs2)c1 ZINC000000759406 355899291 /nfs/dbraw/zinc/89/92/91/355899291.db2.gz DMJANKBAFHSGNO-UHFFFAOYSA-N 0 0 227.288 2.982 50 30 BFEARN CN1C=CC=C/C1=C\C=C1C=CC(=O)C=C1 ZINC000334156990 355950217 /nfs/dbraw/zinc/95/02/17/355950217.db2.gz WLHKMTNVCBYKQU-MDWZMJQESA-N 0 0 211.264 2.507 50 30 BFEARN C=CCc1c(C)[nH]c(=S)c(C#N)c1C ZINC000000495258 191942767 /nfs/dbraw/zinc/94/27/67/191942767.db2.gz DTAKRPFXUUWVDI-UHFFFAOYSA-N 0 0 204.298 2.961 50 30 BFEARN C=C(C)CSc1nnnn1-c1cccc(C)c1 ZINC000047822689 356261683 /nfs/dbraw/zinc/26/16/83/356261683.db2.gz WYFGPVJFMAFEHI-UHFFFAOYSA-N 0 0 246.339 2.639 50 30 BFEARN O=C1C=CC(=O)c2c3ccccc3ccc21 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229.490 2.618 50 30 BFEARN O=CCCc1cccc(C(F)(F)F)c1 ZINC000022067288 384725869 /nfs/dbraw/zinc/72/58/69/384725869.db2.gz APCCHYPQHODSBD-UHFFFAOYSA-N 0 0 202.175 2.837 50 30 in-vitro BFEARN CC1=NC(=N)SC1=NNc1ccc(F)cc1 ZINC000588072464 384704699 /nfs/dbraw/zinc/70/46/99/384704699.db2.gz UBAYZIMUUXMBSR-UHFFFAOYSA-N 0 0 236.275 2.694 50 30 BFEARN O=C(/C=C\c1ccc2c(c1)OCO2)c1ccc[nH]1 ZINC000033404332 384930623 /nfs/dbraw/zinc/93/06/23/384930623.db2.gz OTVNXYQKOLOLGW-HYXAFXHYSA-N 0 0 241.246 2.640 50 30 BFEARN Cc1ccc2c(c1)c(C)cc(=O)n2CCC#N ZINC000085392082 384942743 /nfs/dbraw/zinc/94/27/43/384942743.db2.gz HHMGHFDKNWIHCS-UHFFFAOYSA-N 0 0 226.279 2.532 50 30 BFEARN CC(=O)c1cccc(NC2=NC[C@H](C)S2)c1 ZINC000000500717 385060214 /nfs/dbraw/zinc/06/02/14/385060214.db2.gz ZUYWXYROQFVDKA-QMMMGPOBSA-N 0 0 234.324 2.602 50 30 BFEARN Cc1nnc(CSc2ccc(C#N)cc2)o1 ZINC000096467948 385183443 /nfs/dbraw/zinc/18/34/43/385183443.db2.gz OQWSVKVLTYKKMR-UHFFFAOYSA-N 0 0 231.280 2.542 50 30 BFEARN C[C@@H](O)[C@@H](C)SCc1cccc(C#N)c1 ZINC000096430291 385168650 /nfs/dbraw/zinc/16/86/50/385168650.db2.gz QIDFWXTZGNZNEF-NXEZZACHSA-N 0 0 221.325 2.561 50 30 BFEARN C[C@@H](C#N)N1CCC(Sc2ccccn2)CC1 ZINC000096502083 385237515 /nfs/dbraw/zinc/23/75/15/385237515.db2.gz IWIDXTBYWYWEKH-NSHDSACASA-N 0 0 247.367 2.550 50 30 BFEARN Cc1cc(C)c(C#N)c(S[C@@H](C)C#N)n1 ZINC000005642796 385249760 /nfs/dbraw/zinc/24/97/60/385249760.db2.gz ASJKLYDFAVYGOY-VIFPVBQESA-N 0 0 217.297 2.574 50 30 BFEARN CC(C)=CC(=O)C[C@](C)(O)c1ccccc1 ZINC000000183452 385279477 /nfs/dbraw/zinc/27/94/77/385279477.db2.gz DSWUMBKGTTUTAJ-AWEZNQCLSA-N 0 0 218.296 2.820 50 30 BFEARN CCN(CCC#N)C(=O)Nc1ccccc1C ZINC000072309791 385283205 /nfs/dbraw/zinc/28/32/05/385283205.db2.gz VWPAUSNCJZZZHX-UHFFFAOYSA-N 0 0 231.299 2.763 50 30 BFEARN C=CCc1c(C)nc(SCCCC)[nH]c1=O ZINC000013424418 385341338 /nfs/dbraw/zinc/34/13/38/385341338.db2.gz DWAVTNUIYXETFV-UHFFFAOYSA-N 0 0 238.356 2.699 50 30 BFEARN C#CCn1c2ccccc2nc1[C@@H]1CCCO1 ZINC000020867763 385514886 /nfs/dbraw/zinc/51/48/86/385514886.db2.gz QDKDHUSJFWCZLT-ZDUSSCGKSA-N 0 0 226.279 2.521 50 30 BFEARN O=C(/C=C/c1ccco1)c1ccc2c(c1)OCO2 ZINC000012249738 385734218 /nfs/dbraw/zinc/73/42/18/385734218.db2.gz BCCAYRBFZSWGFX-SNAWJCMRSA-N 0 0 242.230 2.904 50 30 BFEARN C=CCOc1cc(Cl)c(C=O)cc1OC ZINC000002776079 385840227 /nfs/dbraw/zinc/84/02/27/385840227.db2.gz NRDGWVVVMWKGRU-UHFFFAOYSA-N 0 0 226.659 2.726 50 30 BFEARN O=C(/C=C\c1ccccc1O)c1ccco1 ZINC000033248056 386024495 /nfs/dbraw/zinc/02/44/95/386024495.db2.gz CTPZVSOXBBLRFZ-FPLPWBNLSA-N 0 0 214.220 2.881 50 30 BFEARN C/C(=N\Oc1nc(C)cc(C)n1)c1ccccc1 ZINC000001287878 386259186 /nfs/dbraw/zinc/25/91/86/386259186.db2.gz QWEBDNWAXUSOAF-SFQUDFHCSA-N 0 0 241.294 2.896 50 30 BFEARN C[C@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000001081524 386629063 /nfs/dbraw/zinc/62/90/63/386629063.db2.gz GKABQYUTWQPLER-INIZCTEOSA-N 0 0 222.287 2.946 50 30 BFEARN N#C[C@@H](Sc1cccc(O)c1)C1CC1 ZINC000585119174 386669165 /nfs/dbraw/zinc/66/91/65/386669165.db2.gz 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CCCSc1nc(C)c(C(C)=O)cc1C#N ZINC000003104312 169341329 /nfs/dbraw/zinc/34/13/29/169341329.db2.gz DSGTWNCLXNZODP-UHFFFAOYSA-N 0 0 234.324 2.966 50 30 BFEARN CCCSc1nc(C)cc(COC)c1C#N ZINC000002464576 169341762 /nfs/dbraw/zinc/34/17/62/169341762.db2.gz UHYSAGFCFKJPQM-UHFFFAOYSA-N 0 0 236.340 2.910 50 30 BFEARN CCC[C@@H](C)Nc1nnc(C)c(C)c1C#N ZINC000040217717 169372309 /nfs/dbraw/zinc/37/23/09/169372309.db2.gz BQOHGWRFUZBSHA-MRVPVSSYSA-N 0 0 218.304 2.566 50 30 BFEARN CCC[C@H](C#N)NC(=O)c1cc(C)sc1C ZINC000089949396 169465055 /nfs/dbraw/zinc/46/50/55/169465055.db2.gz FRXJTSMBNHPGPR-SNVBAGLBSA-N 0 0 236.340 2.787 50 30 BFEARN CCCc1nnc(NCc2cccc(C#N)c2)o1 ZINC000095990043 169597976 /nfs/dbraw/zinc/59/79/76/169597976.db2.gz UTZCHQGZARRAEI-UHFFFAOYSA-N 0 0 242.282 2.506 50 30 BFEARN CSC1=NC(C)(C)CC12C=CC(=O)C=C2 ZINC000000170261 383838597 /nfs/dbraw/zinc/83/85/97/383838597.db2.gz KPVFPILHEWPNLU-UHFFFAOYSA-N 0 0 221.325 2.612 50 30 BFEARN CC(C)(C)C(=O)C(C#N)=NNc1ccc(F)cc1 ZINC000000168769 383838753 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BFEARN CSC1=C(C)C(=O)c2ccccc2C1=O ZINC000001693223 384437094 /nfs/dbraw/zinc/43/70/94/384437094.db2.gz LQCRQSQHGKVTCR-UHFFFAOYSA-N 0 0 218.277 2.703 50 30 BFEARN CCCCCCCCCNC(=O)CC#N ZINC000097941737 384577333 /nfs/dbraw/zinc/57/73/33/384577333.db2.gz ZGUOPDXQMYCTEF-UHFFFAOYSA-N 0 0 210.321 2.767 50 30 BFEARN O=Cc1cccc(C#Cc2ccccc2)c1 ZINC000002584211 384586776 /nfs/dbraw/zinc/58/67/76/384586776.db2.gz RRMQKWJANJYKFC-UHFFFAOYSA-N 0 0 206.244 2.899 50 30 BFEARN C=CCn1c2ccc(OCC)cc2sc1=N ZINC000100968704 384564226 /nfs/dbraw/zinc/56/42/26/384564226.db2.gz FBGXPWSXAMQQJR-UHFFFAOYSA-N 0 0 234.324 2.767 50 30 BFEARN O=C(/C(=N\O)c1ccccc1)c1ccccc1 ZINC000100069909 384614631 /nfs/dbraw/zinc/61/46/31/384614631.db2.gz OLBYFEGTUWWPTR-SQFISAMPSA-N 0 0 225.247 2.748 50 30 BFEARN CN[C@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000020378228 384615354 /nfs/dbraw/zinc/61/53/54/384615354.db2.gz QTCGYGMHAOBASQ-SECBINFHSA-N 0 0 215.083 2.777 50 30 BFEARN CC(C)=CCN(CCC#N)Cc1ccccn1 ZINC000084671220 384764521 /nfs/dbraw/zinc/76/45/21/384764521.db2.gz OVCBXSMCBXPBCT-UHFFFAOYSA-N 0 0 229.327 2.763 50 30 BFEARN CC(=O)c1ccc(NN=C2CCCCC2=O)cc1 ZINC000103613369 384781163 /nfs/dbraw/zinc/78/11/63/384781163.db2.gz QZCKQRHCBBFSFK-SSZFMOIBSA-N 0 0 244.294 2.800 50 30 BFEARN Cc1cc(Br)ccc1CC#N ZINC000083593243 384784133 /nfs/dbraw/zinc/78/41/33/384784133.db2.gz JVPNKXZIJKBMDH-UHFFFAOYSA-N 0 0 210.074 2.824 50 30 BFEARN N#CCc1nc(-c2ccc(O)cc2)cs1 ZINC000084846971 384901633 /nfs/dbraw/zinc/90/16/33/384901633.db2.gz CMIGLFUTBISGQV-UHFFFAOYSA-N 0 0 216.265 2.582 50 30 BFEARN CCc1ccc(CCC(=O)N(C)CCC#N)cc1 ZINC000058309384 384996269 /nfs/dbraw/zinc/99/62/69/384996269.db2.gz UVEWFPVOEGTTDC-UHFFFAOYSA-N 0 0 244.338 2.554 50 30 BFEARN CC(C)=C[C@H]1[C@H](C(=O)N(C)CCC#N)C1(C)C ZINC000058309410 384997390 /nfs/dbraw/zinc/99/73/90/384997390.db2.gz IFOGRFAUJJLLKU-NWDGAFQWSA-N 0 0 234.343 2.597 50 30 BFEARN N#Cc1ccc(O)c(OCc2ccccc2)c1 ZINC000258609468 385006001 /nfs/dbraw/zinc/00/60/01/385006001.db2.gz ZACGJZSNIGFUJL-UHFFFAOYSA-N 0 0 225.247 2.843 50 30 BFEARN CCCCc1nc(CN(CC#N)C2CC2)cs1 ZINC000058431196 385006891 /nfs/dbraw/zinc/00/68/91/385006891.db2.gz WAGNIZKGGIDLPE-UHFFFAOYSA-N 0 0 249.383 2.974 50 30 BFEARN c1ccc2[nH]c(N=NC3CCCC3)nc2c1 ZINC000005070695 385014859 /nfs/dbraw/zinc/01/48/59/385014859.db2.gz YRIRPLDEBIOVMG-UHFFFAOYSA-N 0 0 214.272 2.905 50 30 BFEARN Cc1noc(C)c1COc1cccc(C#N)c1 ZINC000005429433 385091286 /nfs/dbraw/zinc/09/12/86/385091286.db2.gz YJRJXELEUXGHPN-UHFFFAOYSA-N 0 0 228.251 2.742 50 30 BFEARN CC(C)(C)C(=O)C=CNc1ccccc1O ZINC000018323721 385094711 /nfs/dbraw/zinc/09/47/11/385094711.db2.gz UICJUHYDBFXQQS-CMDGGOBGSA-N 0 0 219.284 2.933 50 30 BFEARN C[C@H](NCC#N)c1nc(-c2ccccc2)cs1 ZINC000096502751 385240385 /nfs/dbraw/zinc/24/03/85/385240385.db2.gz FYKDPCSVRFJFGZ-JTQLQIEISA-N 0 0 243.335 2.984 50 30 BFEARN Cc1ccc(C(=O)Nc2sccc2C#N)cn1 ZINC000023441962 385249494 /nfs/dbraw/zinc/24/94/94/385249494.db2.gz IUMQKHJFHJDISY-UHFFFAOYSA-N 0 0 243.291 2.576 50 30 BFEARN CC(=O)C1=C(Nc2ccccc2C)CCC1=O ZINC000000522921 385280024 /nfs/dbraw/zinc/28/00/24/385280024.db2.gz SHMFSIASRQBGNU-UHFFFAOYSA-N 0 0 229.279 2.613 50 30 BFEARN N#Cc1ccc(C(=O)c2ccccc2)cc1 ZINC000000157115 385294134 /nfs/dbraw/zinc/29/41/34/385294134.db2.gz YSZWJJANSNFQMM-UHFFFAOYSA-N 0 0 207.232 2.789 50 30 BFEARN CC(=O)/C=C1\N(C)c2ccccc2C1(C)C ZINC000031771782 385365980 /nfs/dbraw/zinc/36/59/80/385365980.db2.gz OASCYHRIQHKJKX-LCYFTJDESA-N 0 0 215.296 2.887 50 30 BFEARN CNc1sc2c(c1C#N)CC(C)(C)OC2 ZINC000001005561 385719230 /nfs/dbraw/zinc/71/92/30/385719230.db2.gz FFIBIQUTKQNLSH-UHFFFAOYSA-N 0 0 222.313 2.513 50 30 BFEARN N#Cc1cccc2cc(Br)cnc12 ZINC000260361986 385834644 /nfs/dbraw/zinc/83/46/44/385834644.db2.gz DJRGZESCZUUQOT-UHFFFAOYSA-N 0 0 233.068 2.869 50 30 BFEARN C=C[C@H]1CCC[C@@H]1NC(=O)OC(C)(C)C ZINC000072481972 385928333 /nfs/dbraw/zinc/92/83/33/385928333.db2.gz HTSGDNSFEXHTTF-UWVGGRQHSA-N 0 0 211.305 2.866 50 30 BFEARN Cc1cccc(NC(=O)c2cccc(C#N)c2)n1 ZINC000012545036 385990331 /nfs/dbraw/zinc/99/03/31/385990331.db2.gz HRIDAJBBAATPGT-UHFFFAOYSA-N 0 0 237.262 2.514 50 30 in-vivo BFEARN C=CCSc1nc2c(cc1C#N)C(=O)CCC2 ZINC000005861813 386369380 /nfs/dbraw/zinc/36/93/80/386369380.db2.gz IEJOAAOMYGYXNO-UHFFFAOYSA-N 0 0 244.319 2.750 50 30 BFEARN CN(Cc1ccco1)Cc1cccc(C#N)c1 ZINC000035122323 386412525 /nfs/dbraw/zinc/41/25/25/386412525.db2.gz RPUAJCLIBQJILG-UHFFFAOYSA-N 0 0 226.279 2.783 50 30 BFEARN N#Cc1cccc(CNC(=O)C[C@@H]2C=CCC2)c1 ZINC000045214733 386644438 /nfs/dbraw/zinc/64/44/38/386644438.db2.gz UHENKOBSBQHHQM-GFCCVEGCSA-N 0 0 240.306 2.531 50 30 BFEARN C=CCNc1ncc(Br)cc1C ZINC000042783852 386691893 /nfs/dbraw/zinc/69/18/93/386691893.db2.gz YCTXWYSUCLXJMJ-UHFFFAOYSA-N 0 0 227.105 2.750 50 30 BFEARN O=C(C#Cc1ccccc1)Nc1cccc(F)c1 ZINC000006742389 386830928 /nfs/dbraw/zinc/83/09/28/386830928.db2.gz SULCUNWTESHQHZ-UHFFFAOYSA-N 0 0 239.249 2.816 50 30 BFEARN N#Cc1cnc(Oc2cnc3ccccc3c2)cn1 ZINC000191860829 387177860 /nfs/dbraw/zinc/17/78/60/387177860.db2.gz YYDOYYQPXWDVGQ-UHFFFAOYSA-N 0 0 248.245 2.689 50 30 BFEARN O=Cc1ccc(C=NNc2ccccc2)cc1 ZINC000004826021 387233311 /nfs/dbraw/zinc/23/33/11/387233311.db2.gz AUYRJHAJSCNGEN-XNTDXEJSSA-N 0 0 224.263 2.945 50 30 BFEARN CCCCOC1=CC(=O)C(=O)c2ccccc21 ZINC000002163434 387240668 /nfs/dbraw/zinc/24/06/68/387240668.db2.gz SMJAIQXDGOKGBD-UHFFFAOYSA-N 0 0 230.263 2.610 50 30 BFEARN C=CCCC(=O)C1SCCCS1 ZINC000043214634 387274214 /nfs/dbraw/zinc/27/42/14/387274214.db2.gz PNQMKHODQVNZKP-UHFFFAOYSA-N 0 0 202.344 2.718 50 30 BFEARN O=CC(=C(O)Cc1ccccc1)c1ccccc1 ZINC000101134681 387299192 /nfs/dbraw/zinc/29/91/92/387299192.db2.gz IZFGSRBIUVGIMT-OAHLLOKOSA-N 0 0 238.286 2.781 50 30 BFEARN C=CCOc1nccc(Cl)c1Cl ZINC000261493593 387306639 /nfs/dbraw/zinc/30/66/39/387306639.db2.gz FJJRZVLXRWMXJN-UHFFFAOYSA-N 0 0 204.056 2.953 50 30 BFEARN C=C(C)CNC(=S)N[C@H](C)c1ccccc1 ZINC000006331014 387371067 /nfs/dbraw/zinc/37/10/67/387371067.db2.gz MUIMBPLAYCIWLK-LLVKDONJSA-N 0 0 234.368 2.788 50 30 BFEARN 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CC(C=NN1CN=NC1=S)=Cc1ccccc1 ZINC000005828205 384132842 /nfs/dbraw/zinc/13/28/42/384132842.db2.gz AJNDNSRECSAOAG-GBJAUHPPSA-N 0 0 244.323 2.504 50 30 BFEARN CC1(C)CC(=O)C(=C2SCCS2)C(=O)C1 ZINC000000330014 384311383 /nfs/dbraw/zinc/31/13/83/384311383.db2.gz SZKLVSAQZKGYMB-UHFFFAOYSA-N 0 0 242.365 2.636 50 30 BFEARN C#Cc1cccc(NC(=O)CC[C@@H]2CCCO2)c1 ZINC000032816497 384388356 /nfs/dbraw/zinc/38/83/56/384388356.db2.gz KFWAMUGFHPUMKG-AWEZNQCLSA-N 0 0 243.306 2.566 50 30 BFEARN FC(F)(F)COC(F)(F)C(F)(F)F ZINC000095681909 384388538 /nfs/dbraw/zinc/38/85/38/384388538.db2.gz ZOMISZRVOJQGOT-UHFFFAOYSA-N 0 0 218.043 2.720 50 30 BFEARN Fc1c(F)c(F)c(OC(F)F)c(F)c1F ZINC000047203387 384445076 /nfs/dbraw/zinc/44/50/76/384445076.db2.gz SBTSYEMMYJZFRN-UHFFFAOYSA-N 0 0 234.070 2.984 50 30 BFEARN CCCC(=NNc1ccccc1)C(C)=O ZINC000016102034 384449989 /nfs/dbraw/zinc/44/99/89/384449989.db2.gz DUCFSTCMZHSBRJ-WYMLVPIESA-N 0 0 204.273 2.844 50 30 BFEARN Cc1cc(C)c(C#N)c(NC2CC=CC2)n1 ZINC000098019329 384534163 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Cc1n[nH]c(C)c1/C=C\C(=O)c1ccc(O)cc1 ZINC000096166226 388811030 /nfs/dbraw/zinc/81/10/30/388811030.db2.gz MEIQBQKSWRDNRO-FPLPWBNLSA-N 0 0 242.278 2.628 50 30 BFEARN Cc1ccnc(Sc2cccc(C#N)c2)n1 ZINC000095412191 388767305 /nfs/dbraw/zinc/76/73/05/388767305.db2.gz RQRUJNLGVDWYLM-UHFFFAOYSA-N 0 0 227.292 2.808 50 30 BFEARN N#Cc1cccc(Cl)c1NCCn1ccnc1 ZINC000095939853 388791294 /nfs/dbraw/zinc/79/12/94/388791294.db2.gz OUGYITZMGUOCLC-UHFFFAOYSA-N 0 0 246.701 2.520 50 30 BFEARN Cc1ccc(C[S@@](=O)CCCC#N)cc1C ZINC000097097888 388834093 /nfs/dbraw/zinc/83/40/93/388834093.db2.gz SLOVQOBWWPTHCS-MRXNPFEDSA-N 0 0 235.352 2.856 50 30 BFEARN Cc1ccc(Oc2ccc(C#N)nn2)cc1F ZINC000225713827 388840153 /nfs/dbraw/zinc/84/01/53/388840153.db2.gz GZBYTAMPBZHMGV-UHFFFAOYSA-N 0 0 229.214 2.588 50 30 BFEARN C/C(=C\C(=O)N[C@H](C)CC#N)c1cccc(F)c1 ZINC000264686073 533403004 /nfs/dbraw/zinc/40/30/04/533403004.db2.gz PUNGGURMFNHUHM-RJCSOLBVSA-N 0 0 246.285 2.647 50 30 BFEARN CC(C)[C@H]1CN(c2cc(C#N)ccn2)CCS1 ZINC000283961765 132213374 /nfs/dbraw/zinc/21/33/74/132213374.db2.gz YTGTWOGJUFPYON-GFCCVEGCSA-N 0 0 247.367 2.531 50 30 BFEARN CC1CCN(c2ccc(C#N)cc2[N+](=O)[O-])CC1 ZINC000006388465 132318304 /nfs/dbraw/zinc/31/83/04/132318304.db2.gz YNNCANUHEBGIOR-UHFFFAOYSA-N 0 0 245.282 2.703 50 30 BFEARN CC(C)(C)OC(=O)N1C[C@@H]2O[C@@H]2c2ccccc21 ZINC000034458598 132336587 /nfs/dbraw/zinc/33/65/87/132336587.db2.gz PPKCCKKBUDKBFQ-NWDGAFQWSA-N 0 0 247.294 2.882 50 30 BFEARN CC1(C)CCCN(CCc2ccncc2)[C@@H]1C#N ZINC000277617147 135367908 /nfs/dbraw/zinc/36/79/08/135367908.db2.gz AACAGSFGCNILFC-CQSZACIVSA-N 0 0 243.354 2.638 50 30 BFEARN C#CC(C)(C)NC(=O)/C=C\c1ccccc1Cl ZINC000032204801 166112297 /nfs/dbraw/zinc/11/22/97/166112297.db2.gz ICMLZVZKBRUEOG-KTKRTIGZSA-N 0 0 247.725 2.881 50 30 BFEARN C#CC1(OC(OCC)OCC)CCCCC1 ZINC000004343320 166113415 /nfs/dbraw/zinc/11/34/15/166113415.db2.gz DVALXHOXANXURN-UHFFFAOYSA-N 0 0 226.316 2.696 50 30 BFEARN C#CCNC(=O)N[C@@H](CC(C)C)c1ccccc1 ZINC000029325208 166179144 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N#CCc1ccc(OC(F)(F)F)c(F)c1 ZINC000039712987 384118391 /nfs/dbraw/zinc/11/83/91/384118391.db2.gz MIDNSRCOEGRXAX-UHFFFAOYSA-N 0 0 219.137 2.790 50 30 BFEARN CCN(C[C@H](C)C#N)C(=O)CC1CCCC1 ZINC000042296134 384126389 /nfs/dbraw/zinc/12/63/89/384126389.db2.gz DPFYOMLICICFMF-LLVKDONJSA-N 0 0 222.332 2.575 50 30 BFEARN N#CCN(Cc1ccc(F)cc1)CC1CC1 ZINC000071909065 384155514 /nfs/dbraw/zinc/15/55/14/384155514.db2.gz GEAIJKBSVUZGCB-UHFFFAOYSA-N 0 0 218.275 2.561 50 30 BFEARN N#CCCCn1cc(C=O)c2ccccc21 ZINC000007467952 384180718 /nfs/dbraw/zinc/18/07/18/384180718.db2.gz PKIDGCHESPLRQY-UHFFFAOYSA-N 0 0 212.252 2.758 50 30 BFEARN N#CCc1ccc(NC(=O)C2CCCC2)cc1 ZINC000008125691 384193524 /nfs/dbraw/zinc/19/35/24/384193524.db2.gz RRLAWQBEITXXNO-UHFFFAOYSA-N 0 0 228.295 2.881 50 30 BFEARN CC#CC(=O)N[C@@H](C)c1cc2cc(F)ccc2o1 ZINC000408515923 384270853 /nfs/dbraw/zinc/27/08/53/384270853.db2.gz QKXOSVQRKLJRIF-VIFPVBQESA-N 0 0 245.253 2.772 50 30 BFEARN Cc1nnc(NC[C@H]2CC=CCC2)c(C#N)c1C ZINC000044572596 384344991 /nfs/dbraw/zinc/34/49/91/384344991.db2.gz DXASWLVHNRWWIY-LBPRGKRZSA-N 0 0 242.326 2.733 50 30 BFEARN CCOc1ccccc1C1CC(=O)CC(=O)C1 ZINC000095093692 384363250 /nfs/dbraw/zinc/36/32/50/384363250.db2.gz FGSUULBFIUGQEH-SNVBAGLBSA-N 0 0 232.279 2.974 50 30 BFEARN CNC(=S)N1CCc2sccc2[C@@H]1C ZINC000013658558 384368455 /nfs/dbraw/zinc/36/84/55/384368455.db2.gz DLMYFGHRWKOMJY-ZETCQYMHSA-N 0 0 226.370 2.583 50 30 BFEARN CC(C)[C@@](C)(C#N)NC(=O)CCc1ccccc1 ZINC000032735968 384373210 /nfs/dbraw/zinc/37/32/10/384373210.db2.gz YZBMIZAWSCZFLT-OAHLLOKOSA-N 0 0 244.338 2.674 50 30 BFEARN C[C@@H]1Cc2cc(CC#N)cc(Cl)c2O1 ZINC000095863140 384402529 /nfs/dbraw/zinc/40/25/29/384402529.db2.gz GPBXNQLLQPHTKD-SSDOTTSWSA-N 0 0 207.660 2.729 50 30 BFEARN O=C(/C=C\c1ccccc1)c1cccnc1 ZINC000004566903 384424631 /nfs/dbraw/zinc/42/46/31/384424631.db2.gz PINRHPDVUJVFDC-HJWRWDBZSA-N 0 0 209.248 2.978 50 30 BFEARN C/C(=N\O)c1cccc(Br)c1 ZINC000015919719 384444774 /nfs/dbraw/zinc/44/47/74/384444774.db2.gz TUEQLTCSWQPJIV-UXBLZVDNSA-N 0 0 214.062 2.647 50 30 BFEARN CSC(=NC#N)Nc1ccc(Cl)cc1 ZINC000018083441 384498020 /nfs/dbraw/zinc/49/80/20/384498020.db2.gz JQQYOBFMPUTSFR-UHFFFAOYSA-N 0 0 225.704 2.952 50 30 BFEARN Cc1cc(C)c(C#N)c(Oc2cccc(N)c2)n1 ZINC000000054466 384504386 /nfs/dbraw/zinc/50/43/86/384504386.db2.gz MHFLWNASPCNEBF-UHFFFAOYSA-N 0 0 239.278 2.945 50 30 BFEARN CCCCCCCC[S@](=O)CCCCO ZINC000098008414 384507134 /nfs/dbraw/zinc/50/71/34/384507134.db2.gz JGOJUXYAQVPKQL-OAHLLOKOSA-N 0 0 234.405 2.868 50 30 BFEARN C[C@H]1c2ccc(F)cc2CCN1CCC#N ZINC000098012644 384526007 /nfs/dbraw/zinc/52/60/07/384526007.db2.gz DHBJVWYBLHVWGB-JTQLQIEISA-N 0 0 218.275 2.658 50 30 BFEARN Cc1ccc([C@@H](C#N)N2CCCC2)cc1 ZINC000019934158 384560525 /nfs/dbraw/zinc/56/05/25/384560525.db2.gz WZDRROSDRHZABV-CYBMUJFWSA-N 0 0 200.285 2.656 50 30 BFEARN CN(Cc1cccc(F)c1)c1ccc(C#N)cn1 ZINC000020266785 384605861 /nfs/dbraw/zinc/60/58/61/384605861.db2.gz BKVGVESEHLUITC-UHFFFAOYSA-N 0 0 241.269 2.729 50 30 BFEARN O=C(C=C(O)C=Cc1ccccc1)C(F)(F)F ZINC000100021038 384608226 /nfs/dbraw/zinc/60/82/26/384608226.db2.gz CSOPVKUECMSWBR-VOTSOKGWSA-N 0 0 242.196 2.790 50 30 BFEARN Cc1cc(/C=N/O)c(C)n1-c1ccccc1 ZINC000100102065 384615834 /nfs/dbraw/zinc/61/58/34/384615834.db2.gz IDSZHOJRUWOQHG-NTEUORMPSA-N 0 0 214.268 2.902 50 30 BFEARN CC(C)(C)C(=O)C=C(N)C(Cl)(Cl)Cl ZINC000002839642 384673221 /nfs/dbraw/zinc/67/32/21/384673221.db2.gz WGDYNQLRGWOGRE-PLNGDYQASA-N 0 0 244.549 2.814 50 30 BFEARN C=CCOc1ccc(/C(CC)=N/O)c(OC)c1 ZINC000100481473 384643792 /nfs/dbraw/zinc/64/37/92/384643792.db2.gz LPLIFBCMDOJGDR-WYMLVPIESA-N 0 0 235.283 2.848 50 30 BFEARN O=CC1=C(O)CC[C@H](c2ccccc2)C1 ZINC000100717881 384651231 /nfs/dbraw/zinc/65/12/31/384651231.db2.gz XOLRQTFVYQIFJV-UTEVDWOZSA-N 0 0 202.253 2.965 50 30 BFEARN CCCCCCCO[C@@H](C)C(=O)OC ZINC000100938963 384658121 /nfs/dbraw/zinc/65/81/21/384658121.db2.gz VGKWQPNLWUFORC-JTQLQIEISA-N 0 0 202.294 2.535 50 30 BFEARN N#Cc1nccnc1Sc1cccc(F)c1 ZINC000084489419 384721391 /nfs/dbraw/zinc/72/13/91/384721391.db2.gz QUKUHYAHAZUPGQ-UHFFFAOYSA-N 0 0 231.255 2.639 50 30 BFEARN Cc1cc(C)c(C#N)c(SCCC#N)n1 ZINC000003449255 384853741 /nfs/dbraw/zinc/85/37/41/384853741.db2.gz OCTAFTIHVLFMKI-UHFFFAOYSA-N 0 0 217.297 2.576 50 30 BFEARN C[C@]1(c2cccc(C(F)(F)F)c2)CO1 ZINC000055032399 384867259 /nfs/dbraw/zinc/86/72/59/384867259.db2.gz OGZPZRNVBXWJGE-SECBINFHSA-N 0 0 202.175 2.951 50 30 BFEARN CC(C)(C)c1ncn(CCCC(C)(C)C#N)n1 ZINC000310258557 384931781 /nfs/dbraw/zinc/93/17/81/384931781.db2.gz HDRWICAMWKOGDQ-UHFFFAOYSA-N 0 0 234.347 2.906 50 30 BFEARN C[C@@H](CC#N)N(C)Cc1ccc(F)cc1F ZINC000058575417 385014909 /nfs/dbraw/zinc/01/49/09/385014909.db2.gz LTCUGWAVOCYJGF-VIFPVBQESA-N 0 0 224.254 2.699 50 30 BFEARN CO/N=C(\C)[C@H]1C[C@H]1c1ccc(OC)cc1 ZINC000005382265 385061911 /nfs/dbraw/zinc/06/19/11/385061911.db2.gz AHVMJMWHTPGUEA-ZZHYBKPNSA-N 0 0 219.284 2.821 50 30 BFEARN NC(=CC(=O)c1ccc(Cl)cc1)C(F)(F)F ZINC000005613857 385043896 /nfs/dbraw/zinc/04/38/96/385043896.db2.gz BMXJNQMRQNWOOC-WEVVVXLNSA-N 0 0 249.619 2.928 50 30 BFEARN N#CCCN1CCC[C@H](COc2ccccc2)C1 ZINC000096411352 385120366 /nfs/dbraw/zinc/12/03/66/385120366.db2.gz HTGFKJCYXGATLY-AWEZNQCLSA-N 0 0 244.338 2.691 50 30 BFEARN Cc1cc(C)c(C#N)c2c1C(=O)C(C)(C)C2 ZINC000000140680 385085400 /nfs/dbraw/zinc/08/54/00/385085400.db2.gz WIJNKBGIXQOOBC-UHFFFAOYSA-N 0 0 213.280 2.940 50 30 BFEARN C=C(C)CCOC(=O)c1scnc1Cl ZINC000096442856 385170736 /nfs/dbraw/zinc/17/07/36/385170736.db2.gz WPOPXDSSEKUWJN-UHFFFAOYSA-N 0 0 231.704 2.920 50 30 BFEARN Cc1nnc(SCC2CCC2)c(C#N)c1C ZINC000096500549 385237332 /nfs/dbraw/zinc/23/73/32/385237332.db2.gz SAYDUYHEEFPFFB-UHFFFAOYSA-N 0 0 233.340 2.857 50 30 BFEARN C=CCOC(=O)CCCC(=O)Nc1ccccc1 ZINC000002847282 385982560 /nfs/dbraw/zinc/98/25/60/385982560.db2.gz NCPRCGARSFMTPR-UHFFFAOYSA-N 0 0 247.294 2.525 50 30 BFEARN C#Cc1ccccc1CNC(=O)OC(C)(C)C ZINC000095830134 386551136 /nfs/dbraw/zinc/55/11/36/386551136.db2.gz RSZRTXWCUFDWLA-UHFFFAOYSA-N 0 0 231.295 2.693 50 30 BFEARN O=CC1=C([O-])c2ccccc2[C@H]1c1ccccc1 ZINC000105637648 386620604 /nfs/dbraw/zinc/62/06/04/386620604.db2.gz GOMJDSFBVGLJBG-HUUCEWRRSA-N 0 0 236.270 2.830 50 30 BFEARN C=CCCC(=O)Nc1ccc(NC(C)=O)cc1 ZINC000002190716 386662912 /nfs/dbraw/zinc/66/29/12/386662912.db2.gz OJAVCAAQBBWPGH-UHFFFAOYSA-N 0 0 232.283 2.550 50 30 BFEARN C=CCOc1c(Cl)cc(C(N)=O)cc1Cl ZINC000002006683 386657753 /nfs/dbraw/zinc/65/77/53/386657753.db2.gz QAFXHUDHHDQWJD-UHFFFAOYSA-N 0 0 246.093 2.657 50 30 BFEARN C=C(Br)CN1CCC[C@H](C)C1 ZINC000052440588 386923283 /nfs/dbraw/zinc/92/32/83/386923283.db2.gz NAWZPXIHCWXUIL-QMMMGPOBSA-N 0 0 218.138 2.627 50 30 BFEARN CC(=O)N[C@@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000049821735 387101747 /nfs/dbraw/zinc/10/17/47/387101747.db2.gz GWRUVKSUOVZBHX-ZDUSSCGKSA-N 0 0 230.311 2.685 50 30 BFEARN C=C[C@@H]1COC(C)(C)N1C(=O)OC(C)(C)C ZINC000034184526 387119882 /nfs/dbraw/zinc/11/98/82/387119882.db2.gz SEDZCRLQHSPEFD-SECBINFHSA-N 0 0 227.304 2.544 50 30 BFEARN C=C(C)CNC(=S)N[C@@H](C)c1ccccc1 ZINC000006331010 387370552 /nfs/dbraw/zinc/37/05/52/387370552.db2.gz MUIMBPLAYCIWLK-NSHDSACASA-N 0 0 234.368 2.788 50 30 BFEARN CCCCNc1ccc(C#N)cc1[N+](=O)[O-] ZINC000006203841 387337425 /nfs/dbraw/zinc/33/74/25/387337425.db2.gz ZTZCOPOIQUGTNK-UHFFFAOYSA-N 0 0 219.244 2.678 50 30 BFEARN C=C(C)C[C@@H]1CC[C@@](C)(C(=O)OCC)C1=O ZINC000043214756 387511536 /nfs/dbraw/zinc/51/15/36/387511536.db2.gz VVLWKFBAMQZYFB-GXFFZTMASA-N 0 0 224.300 2.501 50 30 BFEARN N#CCc1ccc2ccc(CC#N)cc2c1 ZINC000043214932 387511854 /nfs/dbraw/zinc/51/18/54/387511854.db2.gz FRRJLWRPGVLKGK-UHFFFAOYSA-N 0 0 206.248 2.972 50 30 BFEARN N#CCCC[S@@](=O)Cc1ccc(Cl)cc1 ZINC000123306054 387474873 /nfs/dbraw/zinc/47/48/73/387474873.db2.gz MVVJSJVAHQNUOP-HNNXBMFYSA-N 0 0 241.743 2.892 50 30 BFEARN Cc1ccc(Nc2nccnc2C#N)cc1C ZINC000054379128 387581558 /nfs/dbraw/zinc/58/15/58/387581558.db2.gz SDZXIECWZVTWRV-UHFFFAOYSA-N 0 0 224.267 2.709 50 30 BFEARN N#Cc1ccc(-n2cc3ccccc3n2)cc1 ZINC000036405305 387818494 /nfs/dbraw/zinc/81/84/94/387818494.db2.gz IKEVCMFOHUUSAP-UHFFFAOYSA-N 0 0 219.247 2.897 50 30 BFEARN N#CCCN(c1ncnc2sccc21)C1CC1 ZINC000042549639 388097366 /nfs/dbraw/zinc/09/73/66/388097366.db2.gz MKQMTVAHXMUBEL-UHFFFAOYSA-N 0 0 244.323 2.574 50 30 BFEARN N#Cc1ccccc1CON=Cc1ccco1 ZINC000254701043 388351718 /nfs/dbraw/zinc/35/17/18/388351718.db2.gz PLIOUCCQXAMIPG-UHFFFAOYSA-N 0 0 226.235 2.702 50 30 BFEARN CC/C=C(/C)C(=O)N(C)Cc1cccc(C#N)c1 ZINC000058289724 388380293 /nfs/dbraw/zinc/38/02/93/388380293.db2.gz XXACJMFJUODERU-SDQBBNPISA-N 0 0 242.322 2.873 50 30 BFEARN CCN(C(=O)C1CC1)[C@H](C)c1ccc(C#N)cc1 ZINC000058712756 388388559 /nfs/dbraw/zinc/38/85/59/388388559.db2.gz GJGVNLDXTXICFU-LLVKDONJSA-N 0 0 242.322 2.878 50 30 BFEARN O=C(/C=C/c1ccccc1)[C@@]12CCCC[C@@H]1O2 ZINC000004280654 388398454 /nfs/dbraw/zinc/39/84/54/388398454.db2.gz NGZQTNPQEMVTTL-CWCINCBISA-N 0 0 228.291 2.981 50 30 BFEARN C=CC[C@H](C)NC(=O)N1CCCC1(C)C ZINC000193876527 388468596 /nfs/dbraw/zinc/46/85/96/388468596.db2.gz 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136289783 /nfs/dbraw/zinc/28/97/83/136289783.db2.gz GNEWLQSUWXXRTB-UHFFFAOYSA-N 0 0 242.322 2.572 50 30 BFEARN C=C(C)C(=O)Oc1c(F)c(F)cc(F)c1F ZINC000034100163 343264727 /nfs/dbraw/zinc/26/47/27/343264727.db2.gz DDQNBJUNTSWDDM-UHFFFAOYSA-N 0 0 234.148 2.725 50 30 BFEARN C=C1CCN(C(=O)CC2CC(F)(F)C2)CC1 ZINC000334666445 343900781 /nfs/dbraw/zinc/90/07/81/343900781.db2.gz PZUROIXCWILKOS-UHFFFAOYSA-N 0 0 229.270 2.600 50 30 BFEARN CCN1C(=O)CS/C1=N/c1ccc(C)c(C)c1 ZINC000096592069 344378729 /nfs/dbraw/zinc/37/87/29/344378729.db2.gz SFHXRNGUNMKIBS-BUHFOSPRSA-N 0 0 248.351 2.886 50 30 BFEARN CCC[C@@]1(C(=O)OCC)OC12CCCCC2 ZINC000005560951 537853604 /nfs/dbraw/zinc/85/36/04/537853604.db2.gz YSVKANOHBGCUAI-ZDUSSCGKSA-N 0 0 226.316 2.822 50 30 BFEARN CC(C)(C)/N=C/c1cc2ccccc2[nH]c1=O ZINC000005026485 344907296 /nfs/dbraw/zinc/90/72/96/344907296.db2.gz LIQZOJLNAXKEDV-OQLLNIDSSA-N 0 0 228.295 2.746 50 30 BFEARN Cc1nc(C#N)c(Nc2ccc(C)cc2)o1 ZINC000000374189 178783119 /nfs/dbraw/zinc/78/31/19/178783119.db2.gz FZICQODIUQMFBY-UHFFFAOYSA-N 0 0 213.240 2.907 50 30 BFEARN N#CCc1c(Cl)nccc1C(F)(F)F ZINC000238577082 345082685 /nfs/dbraw/zinc/08/26/85/345082685.db2.gz PAOSWZYTRQUQGA-UHFFFAOYSA-N 0 0 220.581 2.820 50 30 BFEARN C[C@@H](C#N)OC(=O)c1ccc(-n2cccc2)cc1 ZINC000005260990 345961581 /nfs/dbraw/zinc/96/15/81/345961581.db2.gz SWTKUTBLHVVLPZ-NSHDSACASA-N 0 0 240.262 2.546 50 30 BFEARN C=C(C)CSc1n[nH]c(-c2ccccc2O)n1 ZINC000192945596 346108362 /nfs/dbraw/zinc/10/83/62/346108362.db2.gz LRUWZFQHXSZOQY-UHFFFAOYSA-N 0 0 247.323 2.846 50 30 BFEARN Cc1cccc(-n2c(C)cc(C)c(C#N)c2=O)c1 ZINC000000559151 179000597 /nfs/dbraw/zinc/00/05/97/179000597.db2.gz GDQXZPPXMQSLIG-UHFFFAOYSA-N 0 0 238.290 2.634 50 30 BFEARN Cc1cc(=O)oc2cc(OCC#N)c(Cl)cc12 ZINC000005546481 346250594 /nfs/dbraw/zinc/25/05/94/346250594.db2.gz YRXXLWPNIQVBCK-UHFFFAOYSA-N 0 0 249.653 2.657 50 30 BFEARN C=CCCCOS(=O)(=O)c1ccc(C)cc1 ZINC000034624494 166244253 /nfs/dbraw/zinc/24/42/53/166244253.db2.gz 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C=CCNC(=O)c1cc2ccc(F)cc2nc1C ZINC000032855996 133748060 /nfs/dbraw/zinc/74/80/60/133748060.db2.gz IMNKTOKQUGMLDT-UHFFFAOYSA-N 0 0 244.269 2.598 50 30 BFEARN Cc1cnc(CNc2c(F)cc(C#N)cc2F)o1 ZINC000192735740 179613471 /nfs/dbraw/zinc/61/34/71/179613471.db2.gz JHFXENVWEVOBIQ-UHFFFAOYSA-N 0 0 249.220 2.745 50 30 BFEARN Cc1cnc(CSc2cccc(C#N)c2)cn1 ZINC000098018968 179617140 /nfs/dbraw/zinc/61/71/40/179617140.db2.gz MQSOCNPKAZFEGS-UHFFFAOYSA-N 0 0 241.319 2.949 50 30 BFEARN N#CCOC(=O)c1cc2c(s1)CCCCC2 ZINC000006548728 187412515 /nfs/dbraw/zinc/41/25/15/187412515.db2.gz PKCZZZNQVLJEDJ-UHFFFAOYSA-N 0 0 235.308 2.697 50 30 BFEARN N#CCOc1cc(Cl)ccc1Cl ZINC000003165137 187410503 /nfs/dbraw/zinc/41/05/03/187410503.db2.gz KAVDBXFGOAPKHB-UHFFFAOYSA-N 0 0 202.040 2.896 50 30 BFEARN CC(C)(C)OC(=O)/N=C/c1ccc(C#N)cc1 ZINC000018179363 187417772 /nfs/dbraw/zinc/41/77/72/187417772.db2.gz RALNCPSAHALXIV-OQLLNIDSSA-N 0 0 230.267 2.912 50 30 BFEARN N#CCCc1cc([N+](=O)[O-])ccc1Cl ZINC000002166756 190973541 /nfs/dbraw/zinc/97/35/41/190973541.db2.gz YMPSOFPFXGJJEG-UHFFFAOYSA-N 0 0 210.620 2.704 50 30 BFEARN Cc1nc(C(=O)Nc2ccccc2)ccc1C#N ZINC000031872221 179890925 /nfs/dbraw/zinc/89/09/25/179890925.db2.gz BSRZVSZUZJNWCB-UHFFFAOYSA-N 0 0 237.262 2.514 50 30 BFEARN Cc1nc2ccccc2nc1S[C@@H](C)C#N ZINC000029282278 180106027 /nfs/dbraw/zinc/10/60/27/180106027.db2.gz WQBCGXRQDSBWKA-QMMMGPOBSA-N 0 0 229.308 2.942 50 30 BFEARN CC(=O)C=C(C)N[C@H](C)c1ccccc1 ZINC000100200967 191062286 /nfs/dbraw/zinc/06/22/86/191062286.db2.gz IPLGCPNCNNFYEO-BZYZDCJZSA-N 0 0 203.285 2.830 50 30 BFEARN Cc1noc(C)c1COc1ccc(C#N)cc1 ZINC000005111611 180475078 /nfs/dbraw/zinc/47/50/78/180475078.db2.gz DUDHHHURVHNGEG-UHFFFAOYSA-N 0 0 228.251 2.742 50 30 BFEARN CC(C)=NOC(=O)Nc1ccc(F)cc1 ZINC000004583089 191119186 /nfs/dbraw/zinc/11/91/86/191119186.db2.gz UPDZTCFOGLUWBS-UHFFFAOYSA-N 0 0 210.208 2.770 50 30 BFEARN C/C(=N\C(=S)c1ccc(Cl)cc1)N(C)C ZINC000004709747 191121112 /nfs/dbraw/zinc/12/11/12/191121112.db2.gz KPCIFJPESQECQL-MDWZMJQESA-N 0 0 240.759 2.996 50 30 BFEARN CCCCCCCCCNC(N)=S ZINC000101367926 168651950 /nfs/dbraw/zinc/65/19/50/168651950.db2.gz DOXBODWJDNHQOS-UHFFFAOYSA-N 0 0 202.367 2.570 50 30 BFEARN Cc1sc2ncnc(SCC#N)c2c1C ZINC000001987191 180560331 /nfs/dbraw/zinc/56/03/31/180560331.db2.gz NTLHHFHLYQYSCK-UHFFFAOYSA-N 0 0 235.337 2.924 50 30 BFEARN Cn1c2ccccc2c2c1/C(=N\O)CCC2 ZINC000000322054 180626470 /nfs/dbraw/zinc/62/64/70/180626470.db2.gz OOBXCCORQXSCMC-KAMYIIQDSA-N 0 0 214.268 2.693 50 30 BFEARN CC(C)c1ccc(CN(C)CC#N)cc1 ZINC000044296897 352254247 /nfs/dbraw/zinc/25/42/47/352254247.db2.gz BZPWMTODXPJQPQ-UHFFFAOYSA-N 0 0 202.301 2.765 50 30 BFEARN CC(=O)/C=C/[C@@H]1[C@]2(C)O[C@@H]2CCC1(C)C ZINC000034586082 187766903 /nfs/dbraw/zinc/76/69/03/187766903.db2.gz ODMUHAHUBCUABS-KROXLZLWSA-N 0 0 208.301 2.725 50 30 BFEARN N#Cc1cccc(-c2nc3ncccc3o2)c1 ZINC000039233180 187773360 /nfs/dbraw/zinc/77/33/60/187773360.db2.gz IWRDDVSHWWYSRO-UHFFFAOYSA-N 0 0 221.219 2.761 50 30 BFEARN C=C(Cl)Cc1ccc(OC)cc1OC ZINC000043208787 352630722 /nfs/dbraw/zinc/63/07/22/352630722.db2.gz YWMITLLGLFNCBC-UHFFFAOYSA-N 0 0 212.676 2.999 50 30 BFEARN N#Cc1ccccc1S[C@H]1CCCC[C@@H]1O ZINC000093904202 187799479 /nfs/dbraw/zinc/79/94/79/187799479.db2.gz HURCHGRSZNJGFW-AAEUAGOBSA-N 0 0 233.336 2.954 50 30 BFEARN C=C(C)CN(C)C(=O)Nc1ccccc1F ZINC000334179244 352766293 /nfs/dbraw/zinc/76/62/93/352766293.db2.gz FAOMWSXSMLJVLC-UHFFFAOYSA-N 0 0 222.263 2.866 50 30 BFEARN C=C(C)CN(CC)C(=O)Nc1ccncc1F ZINC000097135524 187873437 /nfs/dbraw/zinc/87/34/37/187873437.db2.gz BBNFONSKDOMSEB-UHFFFAOYSA-N 0 0 237.278 2.651 50 30 BFEARN C=CCNC(=O)CC12CC3CC(CC(C3)C1)C2 ZINC000016603707 166362721 /nfs/dbraw/zinc/36/27/21/166362721.db2.gz BQXQUTIQJRUIFN-UHFFFAOYSA-N 0 0 233.355 2.895 50 30 BFEARN C=C1C(=O)O[C@@H]2[C@@H]3O[C@]3(C)CC/C=C(\C)CC[C@@H]12 ZINC000030726283 188060213 /nfs/dbraw/zinc/06/02/13/188060213.db2.gz KTEXNACQROZXEV-SLXBATTESA-N 0 0 248.322 2.762 50 30 biogenic,investigational BFEARN C=CCn1c(=N)sc2cccc(F)c21 ZINC000217429896 188079081 /nfs/dbraw/zinc/07/90/81/188079081.db2.gz WEDJTFPUMQMZBQ-UHFFFAOYSA-N 0 0 208.261 2.507 50 30 BFEARN C=C(C)C[N@@H+](CC)Cc1ccc(C(=O)[O-])cc1 ZINC000000757276 188097160 /nfs/dbraw/zinc/09/71/60/188097160.db2.gz LTASQDQPBKRMDD-UHFFFAOYSA-N 0 0 233.311 2.783 50 30 BFEARN C=CCNc1ccc(CNC(=O)OC(C)C)cc1 ZINC000089116099 188098331 /nfs/dbraw/zinc/09/83/31/188098331.db2.gz FPUQKWABBXFVGB-UHFFFAOYSA-N 0 0 248.326 2.919 50 30 BFEARN Cc1nc(SCC#N)[nH]c1Cc1ccccc1 ZINC000004485585 188101661 /nfs/dbraw/zinc/10/16/61/188101661.db2.gz DGSGBSPCFRCBEL-UHFFFAOYSA-N 0 0 243.335 2.925 50 30 BFEARN N#Cc1cccc(COc2cccc(N)c2)c1 ZINC000019261458 188106981 /nfs/dbraw/zinc/10/69/81/188106981.db2.gz XRNLICHNZSWAFL-UHFFFAOYSA-N 0 0 224.263 2.719 50 30 BFEARN N#Cc1cccc(COc2cccc(C=O)c2)c1 ZINC000015423245 188105954 /nfs/dbraw/zinc/10/59/54/188105954.db2.gz YZLHXAJTYDJDPP-UHFFFAOYSA-N 0 0 237.258 2.950 50 30 BFEARN N#Cc1cc(F)cc(OC(F)(F)F)c1 ZINC000091252274 188144078 /nfs/dbraw/zinc/14/40/78/188144078.db2.gz WACIMAFLAUYVCN-UHFFFAOYSA-N 0 0 205.110 2.596 50 30 BFEARN CC(C)=C[C@H]1[C@@H](C(=O)N(CC#N)C2CC2)C1(C)C ZINC000065895097 188129832 /nfs/dbraw/zinc/12/98/32/188129832.db2.gz RIZTUHGISSPNID-STQMWFEESA-N 0 0 246.354 2.739 50 30 BFEARN Cc1ccc(CC#N)cc1Br ZINC000083593238 188142057 /nfs/dbraw/zinc/14/20/57/188142057.db2.gz JZGKZDJFUXPZGW-UHFFFAOYSA-N 0 0 210.074 2.824 50 30 BFEARN N#C[C@@H]1C(=O)CC23CC=CCC12CC=CC3 ZINC000045027843 188153161 /nfs/dbraw/zinc/15/31/61/188153161.db2.gz NYPAILYZRYJGJS-LMWSTFAQSA-N 0 0 213.280 2.772 50 30 BFEARN C=C(Cl)CSc1nnc(NC2CC2)s1 ZINC000009885358 188161277 /nfs/dbraw/zinc/16/12/77/188161277.db2.gz DDDGCBZFKRZMNR-UHFFFAOYSA-N 0 0 247.776 2.957 50 30 BFEARN C=CCCC(=O)N[C@H](C)Cc1cccs1 ZINC000049489326 188218688 /nfs/dbraw/zinc/21/86/88/188218688.db2.gz IDUDKASIGJNKEX-SNVBAGLBSA-N 0 0 223.341 2.762 50 30 BFEARN C=C(Cl)Cn1c(=O)sc2ccccc21 ZINC000098016328 538114856 /nfs/dbraw/zinc/11/48/56/538114856.db2.gz ODTWKEMNQKCMEP-UHFFFAOYSA-N 0 0 225.700 2.816 50 30 BFEARN C/C(=N/O)c1ccc(OCc2cccnc2)cc1 ZINC000019517576 188461958 /nfs/dbraw/zinc/46/19/58/188461958.db2.gz QPEKYMOYDZAFJD-WJDWOHSUSA-N 0 0 242.278 2.859 50 30 BFEARN Fc1ccccc1C=NNc1ccccn1 ZINC000004981702 181009864 /nfs/dbraw/zinc/00/98/64/181009864.db2.gz MUHHHHRXKKYUAI-OQLLNIDSSA-N 0 0 215.231 2.667 50 30 BFEARN N#CC1(NC(=O)c2cccc(Cl)c2)CCCC1 ZINC000040215049 181030437 /nfs/dbraw/zinc/03/04/37/181030437.db2.gz FXVTWCYULQYNBG-UHFFFAOYSA-N 0 0 248.713 2.906 50 30 BFEARN N#CC1(C(=O)N2CCc3ccccc32)CCCC1 ZINC000020962396 181027487 /nfs/dbraw/zinc/02/74/87/181027487.db2.gz YRGGTPOBLYDJQR-UHFFFAOYSA-N 0 0 240.306 2.660 50 30 BFEARN N#CCC(=O)Nc1ccc(Cl)cc1Cl ZINC000000064955 181033907 /nfs/dbraw/zinc/03/39/07/181033907.db2.gz XSNWFABKENMBQB-UHFFFAOYSA-N 0 0 229.066 2.846 50 30 BFEARN N#CCC(=O)Nc1cccc2ccccc21 ZINC000000050330 181034429 /nfs/dbraw/zinc/03/44/29/181034429.db2.gz UWQDBRNNYSFJFC-UHFFFAOYSA-N 0 0 210.236 2.692 50 30 BFEARN N#CCc1c(F)cc(Br)cc1F ZINC000002243324 181047489 /nfs/dbraw/zinc/04/74/89/181047489.db2.gz LAQFPQSYKMWFAW-UHFFFAOYSA-N 0 0 232.027 2.793 50 30 in-vitro BFEARN COc1ccc([N+](=O)[O-])cc1N=Cc1ccc[nH]1 ZINC000252461105 363276963 /nfs/dbraw/zinc/27/69/63/363276963.db2.gz KNTPEHUNPOHULQ-UHFFFAOYSA-N 0 0 245.238 2.682 50 30 BFEARN N#CCc1nc(-c2cccs2)cs1 ZINC000000818323 181050049 /nfs/dbraw/zinc/05/00/49/181050049.db2.gz AQWPRUDIOFZNDF-UHFFFAOYSA-N 0 0 206.295 2.938 50 30 BFEARN N#C[C@@H](C(=O)C1CC1)c1ccccc1Cl ZINC000044268761 181054560 /nfs/dbraw/zinc/05/45/60/181054560.db2.gz JNFDHOHQAQWMGZ-SNVBAGLBSA-N 0 0 219.671 2.926 50 30 BFEARN N#CCc1cc(F)ccc1OC(F)(F)F ZINC000071867289 181048129 /nfs/dbraw/zinc/04/81/29/181048129.db2.gz WELQODZMFVPSHH-UHFFFAOYSA-N 0 0 219.137 2.790 50 30 BFEARN CC(C)(NCC#N)c1cccc(Cl)c1 ZINC000096491934 188545214 /nfs/dbraw/zinc/54/52/14/188545214.db2.gz OESLZTMWGRVCQE-UHFFFAOYSA-N 0 0 208.692 2.688 50 30 BFEARN N#C[C@@H]1CCCC[C@@H]1OC(=O)C1CCCC1 ZINC000078612072 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