smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@H]12 ZINC000000000888 385183084 /nfs/dbraw/zinc/18/30/84/385183084.db2.gz PXOYOCNNSUAQNS-ZTYOMDHBSA-N 0 0 232.323 3.241 50 30 BGEARN C=CCN(CC=C)C(=O)Cc1ccc(Cl)cc1 ZINC000000030540 166329079 /nfs/dbraw/zinc/32/90/79/166329079.db2.gz WLLMNTQZENMSCT-UHFFFAOYSA-N 0 0 249.741 3.083 50 30 BGEARN Cc1nc2sc(C#N)c(N)c2c(C)c1Cl ZINC000000032830 180115952 /nfs/dbraw/zinc/11/59/52/180115952.db2.gz RAFUYBRXJANHGN-UHFFFAOYSA-N 0 0 237.715 3.020 50 30 BGEARN Cc1sc(N)c(C#N)c1-c1ccc(C)cc1 ZINC000000034145 178317871 /nfs/dbraw/zinc/31/78/71/178317871.db2.gz RHICPTFVQDHWOQ-UHFFFAOYSA-N 0 0 228.320 3.486 50 30 BGEARN Cc1sc(N)c(C#N)c1-c1ccccc1 ZINC000000034150 369350769 /nfs/dbraw/zinc/35/07/69/369350769.db2.gz PQPYGNLKAWFNAF-UHFFFAOYSA-N 0 0 214.293 3.177 50 30 BGEARN Cc1ccc(C)c(-c2csc(N)c2C#N)c1 ZINC000000034151 178461103 /nfs/dbraw/zinc/46/11/03/178461103.db2.gz YGAOADHWCFBYHS-UHFFFAOYSA-N 0 0 228.320 3.486 50 30 BGEARN COc1ccc(-c2c(C)sc(N)c2C#N)cc1 ZINC000000034152 175030337 /nfs/dbraw/zinc/03/03/37/175030337.db2.gz DOBQZXVLOBZACE-UHFFFAOYSA-N 0 0 244.319 3.186 50 30 BGEARN CC(C)(C)[C@H]1CCc2c(C#N)c(N)sc2C1 ZINC000000035868 190968861 /nfs/dbraw/zinc/96/88/61/190968861.db2.gz QDIYAWBTKKYATE-QMMMGPOBSA-N 0 0 234.368 3.353 50 30 BGEARN CC(C)(C)[C@@H]1CCc2c(C#N)c(N)sc2C1 ZINC000000035869 384905078 /nfs/dbraw/zinc/90/50/78/384905078.db2.gz QDIYAWBTKKYATE-MRVPVSSYSA-N 0 0 234.368 3.353 50 30 BGEARN N#CCc1ccc(NC(=O)C2CCCCC2)cc1 ZINC000000037214 342670647 /nfs/dbraw/zinc/67/06/47/342670647.db2.gz CBLLQSZKTKDHPI-UHFFFAOYSA-N 0 0 242.322 3.271 50 30 BGEARN CC1(C)CC(=O)C=C(NCc2ccc(F)cc2)C1 ZINC000000038113 384391815 /nfs/dbraw/zinc/39/18/15/384391815.db2.gz SAIJHPGFACUKFE-UHFFFAOYSA-N 0 0 247.313 3.188 50 30 BGEARN Cc1ccccc1C(=O)Nc1cccc(C#N)c1 ZINC000000038855 179252930 /nfs/dbraw/zinc/25/29/30/179252930.db2.gz OYKHWISHEYHDKB-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN N#Cc1ccc(-c2cccs2)[nH]c1=S ZINC000000039962 181095717 /nfs/dbraw/zinc/09/57/17/181095717.db2.gz ZFOUAZBWQSIIIA-UHFFFAOYSA-N 0 0 218.306 3.344 50 30 BGEARN Cc1cc(Cl)n2c3ccccc3nc2c1C#N ZINC000000040847 178071193 /nfs/dbraw/zinc/07/11/93/178071193.db2.gz AKFXQYMORAUSBD-UHFFFAOYSA-N 0 0 241.681 3.321 50 30 BGEARN Oc1ccccc1/N=C/c1ccccc1F ZINC000000040908 183299650 /nfs/dbraw/zinc/29/96/50/183299650.db2.gz SDHKTTFTBJGDQX-OQLLNIDSSA-N 0 0 215.227 3.282 50 30 BGEARN N#CN=C(c1ccccc1)c1ccccc1 ZINC000000041156 181053603 /nfs/dbraw/zinc/05/36/03/181053603.db2.gz HGCFJCRRNADPPY-UHFFFAOYSA-N 0 0 206.248 3.005 50 30 BGEARN Oc1ccccc1/C=N/c1nc2ccccc2[nH]1 ZINC000000041225 183300695 /nfs/dbraw/zinc/30/06/95/183300695.db2.gz FRQQCSRPTGTJHF-OQLLNIDSSA-N 0 0 237.262 3.019 50 30 BGEARN COc1ccccc1/C=N/c1ccccc1O ZINC000000041329 175315804 /nfs/dbraw/zinc/31/58/04/175315804.db2.gz VFMDBCJKLNQLIV-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN Cc1ccc(NCc2ccccc2O)cc1C#N ZINC000000041860 345450079 /nfs/dbraw/zinc/45/00/79/345450079.db2.gz KRBCZOMSLONOPR-UHFFFAOYSA-N 0 0 238.290 3.184 50 30 BGEARN Cc1ccc(/N=C/c2ccc(O)c(O)c2)cc1 ZINC000000046056 178359698 /nfs/dbraw/zinc/35/96/98/178359698.db2.gz YKQTYSAWAINHDQ-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN Cc1cccc(NC(=S)NN=C2CCCC2)c1 ZINC000000046110 187244568 /nfs/dbraw/zinc/24/45/68/187244568.db2.gz HQVXOPIUEDYSHB-UHFFFAOYSA-N 0 0 247.367 3.211 50 30 BGEARN C=C(C)CSc1nc2c(cc1C#N)CCC2 ZINC000000046225 191942791 /nfs/dbraw/zinc/94/27/91/191942791.db2.gz GJLLNFYGBNBLCR-UHFFFAOYSA-N 0 0 230.336 3.110 50 30 BGEARN O=[N+]([O-])c1ccc(/C=N/c2ccccc2O)s1 ZINC000000046317 342671209 /nfs/dbraw/zinc/67/12/09/342671209.db2.gz WGJVLYHOLSVWBQ-KPKJPENVSA-N 0 0 248.263 3.113 50 30 BGEARN N#Cc1cccc(/N=C/c2ccccc2O)c1 ZINC000000046334 181134484 /nfs/dbraw/zinc/13/44/84/181134484.db2.gz MNEKPPWOMPRBIN-MHWRWJLKSA-N 0 0 222.247 3.014 50 30 BGEARN N#Cc1ccccc1/N=C/c1ccc(F)cc1 ZINC000000046380 181144153 /nfs/dbraw/zinc/14/41/53/181144153.db2.gz URIXJMQQDKKJKX-LICLKQGHSA-N 0 0 224.238 3.448 50 30 BGEARN COc1ccc(/N=C/c2ccc(C)o2)cc1 ZINC000000046385 175049433 /nfs/dbraw/zinc/04/94/33/175049433.db2.gz QVEPAXZWXQSIRS-NTEUORMPSA-N 0 0 215.252 3.347 50 30 BGEARN N#Cc1ccccc1/N=C/c1ccccc1O ZINC000000046397 181144212 /nfs/dbraw/zinc/14/42/12/181144212.db2.gz IEWFISGZEVZDRK-MHWRWJLKSA-N 0 0 222.247 3.014 50 30 BGEARN COC(=O)c1ccc(/N=C/c2cccs2)cc1 ZINC000000046425 383819819 /nfs/dbraw/zinc/81/98/19/383819819.db2.gz GJOVIKHZUABMQE-NTEUORMPSA-N 0 0 245.303 3.285 50 30 BGEARN O=C1c2ccccc2C(=O)C1=Cc1ccccc1 ZINC000000047342 342671306 /nfs/dbraw/zinc/67/13/06/342671306.db2.gz OPKPFEWFKYKJCF-UHFFFAOYSA-N 0 0 234.254 3.149 50 30 BGEARN N#C[C@@H](C(=O)c1ccccc1)c1ccccc1 ZINC000000047520 181054040 /nfs/dbraw/zinc/05/40/40/181054040.db2.gz JATZBKSNYZHCOC-CQSZACIVSA-N 0 0 221.259 3.177 50 30 BGEARN N#C[C@H](C(=O)c1ccccc1)c1ccccc1 ZINC000000047521 181062543 /nfs/dbraw/zinc/06/25/43/181062543.db2.gz JATZBKSNYZHCOC-AWEZNQCLSA-N 0 0 221.259 3.177 50 30 BGEARN Cc1cc(C)cc(/N=C/c2cccc(O)c2O)c1 ZINC000000047894 383819242 /nfs/dbraw/zinc/81/92/42/383819242.db2.gz NNDPCBXVVWJLIC-CXUHLZMHSA-N 0 0 241.290 3.465 50 30 BGEARN C=C1N(c2ccc(C)cc2)C(=O)OC1(C)C ZINC000000050655 187244487 /nfs/dbraw/zinc/24/44/87/187244487.db2.gz ZEJUVJAIJVRROF-UHFFFAOYSA-N 0 0 217.268 3.244 50 30 BGEARN CCSc1nc(C)c(Cl)c(C)c1C#N ZINC000000054441 345759456 /nfs/dbraw/zinc/75/94/56/345759456.db2.gz JFAGKEYOYPLKHK-UHFFFAOYSA-N 0 0 226.732 3.336 50 30 BGEARN Cc1ccc(/N=C/c2ccccc2O)c(O)c1 ZINC000000054685 178359615 /nfs/dbraw/zinc/35/96/15/178359615.db2.gz ZZQXHPKLKQFUOP-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN C=C(C)[C@H]1CC=C(C)[C@@H](OC(=O)CC)C1 ZINC000000056528 188586324 /nfs/dbraw/zinc/58/63/24/188586324.db2.gz DFVXNZOMAOGTBL-RYUDHWBXSA-N 0 0 208.301 3.241 50 30 endogenous,in-man BGEARN C=C(C)[C@H]1CC=C(C)[C@H](OC(=O)CC)C1 ZINC000000056529 355890675 /nfs/dbraw/zinc/89/06/75/355890675.db2.gz DFVXNZOMAOGTBL-NWDGAFQWSA-N 0 0 208.301 3.241 50 30 endogenous,in-man BGEARN C=C(C)[C@@H]1CC=C(C)[C@@H](OC(=O)CC)C1 ZINC000000056530 187537949 /nfs/dbraw/zinc/53/79/49/187537949.db2.gz DFVXNZOMAOGTBL-NEPJUHHUSA-N 0 0 208.301 3.241 50 30 endogenous,in-man BGEARN C=C(C)[C@@H]1CC=C(C)[C@H](OC(=O)CC)C1 ZINC000000056531 355890829 /nfs/dbraw/zinc/89/08/29/355890829.db2.gz DFVXNZOMAOGTBL-VXGBXAGGSA-N 0 0 208.301 3.241 50 30 endogenous,in-man BGEARN Cc1cc(C)c(CS)c(C)c1CS ZINC000000056939 344118493 /nfs/dbraw/zinc/11/84/93/344118493.db2.gz FDLRLJPEBZYMMO-UHFFFAOYSA-N 0 0 212.383 3.471 50 30 BGEARN C=C(C)C(=O)O[C@@H]1C[C@H](C)CC(C)(C)C1 ZINC000000056996 355890286 /nfs/dbraw/zinc/89/02/86/355890286.db2.gz DABQKEQFLJIRHU-WDEREUQCSA-N 0 0 210.317 3.321 50 30 BGEARN C=C(C)C(=O)O[C@H]1C[C@H](C)CC(C)(C)C1 ZINC000000056998 386595007 /nfs/dbraw/zinc/59/50/07/386595007.db2.gz DABQKEQFLJIRHU-QWRGUYRKSA-N 0 0 210.317 3.321 50 30 BGEARN C=C(C)C(=O)O[C@H]1C[C@@H](C)CC(C)(C)C1 ZINC000000056999 386595793 /nfs/dbraw/zinc/59/57/93/386595793.db2.gz DABQKEQFLJIRHU-MNOVXSKESA-N 0 0 210.317 3.321 50 30 BGEARN CSc1nc(C)cc(C(F)(F)F)c1C#N ZINC000000058314 344118802 /nfs/dbraw/zinc/11/88/02/344118802.db2.gz CEMRDLVLEVMUKB-UHFFFAOYSA-N 0 0 232.230 3.002 50 30 BGEARN COc1cccc(/N=C/c2ccccc2O)c1 ZINC000000059537 175241788 /nfs/dbraw/zinc/24/17/88/175241788.db2.gz PUORDCAAMKGOOK-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN C#Cc1cccc(NC(=O)/C=C/c2ccccc2)c1 ZINC000000059822 384548205 /nfs/dbraw/zinc/54/82/05/384548205.db2.gz VHAFVXHVJKXOLG-VAWYXSNFSA-N 0 0 247.297 3.320 50 30 BGEARN C=C1N(c2ccccc2)C(=O)O[C@@]1(C)CC ZINC000000062844 188225556 /nfs/dbraw/zinc/22/55/56/188225556.db2.gz NIZNHMRPYOZPDM-ZDUSSCGKSA-N 0 0 217.268 3.326 50 30 BGEARN C=C1N(c2ccccc2)C(=O)O[C@]1(C)CC ZINC000000062845 188225436 /nfs/dbraw/zinc/22/54/36/188225436.db2.gz NIZNHMRPYOZPDM-CYBMUJFWSA-N 0 0 217.268 3.326 50 30 BGEARN COc1cccc(/C=N/c2cccc(C)c2)c1O ZINC000000062895 175241664 /nfs/dbraw/zinc/24/16/64/175241664.db2.gz SRAOQWUHLRSHSQ-MHWRWJLKSA-N 0 0 241.290 3.460 50 30 BGEARN C/C=C/c1c(C)nc2sc(C#N)c(N)c2c1C ZINC000000062959 344133963 /nfs/dbraw/zinc/13/39/63/344133963.db2.gz ZCGXAALEHKCIJE-SNAWJCMRSA-N 0 0 243.335 3.400 50 30 BGEARN CC(C)P(c1ccc(C#N)cc1)C(C)C ZINC000000063038 167316114 /nfs/dbraw/zinc/31/61/14/167316114.db2.gz WCJXNHSGTMPCDL-UHFFFAOYSA-N 0 0 219.268 3.482 50 30 BGEARN N#Cc1ccc(C#N)c(-c2ccccc2)c1 ZINC000000064486 181096449 /nfs/dbraw/zinc/09/64/49/181096449.db2.gz VASLKQDBXHYPRY-UHFFFAOYSA-N 0 0 204.232 3.097 50 30 BGEARN N#Cc1ccc(Oc2ccccc2)cc1C#N ZINC000000064487 388604537 /nfs/dbraw/zinc/60/45/37/388604537.db2.gz CRZSSXUMRNESCC-UHFFFAOYSA-N 0 0 220.231 3.222 50 30 in-vitro BGEARN COc1cc(/C=N/c2ccc(F)cc2)ccc1O ZINC000000065042 342672378 /nfs/dbraw/zinc/67/23/78/342672378.db2.gz BCSOINIYICHNIF-CXUHLZMHSA-N 0 0 245.253 3.291 50 30 BGEARN COc1ccc(/C=N/c2ccccc2)cc1O ZINC000000065202 175049291 /nfs/dbraw/zinc/04/92/91/175049291.db2.gz WEBGNOFPKPMJDB-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN COc1cccc(/C=N/c2ccccc2C)c1O ZINC000000065291 175241468 /nfs/dbraw/zinc/24/14/68/175241468.db2.gz FGMRQNNAHAFJGA-MHWRWJLKSA-N 0 0 241.290 3.460 50 30 BGEARN Cc1ccc(/N=C/c2cccc(O)c2O)cc1C ZINC000000065569 178359509 /nfs/dbraw/zinc/35/95/09/178359509.db2.gz BRRRJEDOMQFETE-CXUHLZMHSA-N 0 0 241.290 3.465 50 30 BGEARN Cc1cccc(/C=N/c2ccc(O)cc2)c1 ZINC000000065623 383820714 /nfs/dbraw/zinc/82/07/14/383820714.db2.gz FAHWFJWHAINBAL-XNTDXEJSSA-N 0 0 211.264 3.451 50 30 BGEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccco1 ZINC000000065640 342672456 /nfs/dbraw/zinc/67/24/56/342672456.db2.gz SNDYTOHBLGUQOU-MDWZMJQESA-N 0 0 230.223 3.247 50 30 BGEARN Cc1ccccc1/C=N/c1ccc(O)cc1 ZINC000000065647 179245009 /nfs/dbraw/zinc/24/50/09/179245009.db2.gz UOBLBEDCLBTNGC-XNTDXEJSSA-N 0 0 211.264 3.451 50 30 BGEARN CN(C)c1ccc(/C=N/c2cccc(C#N)c2)cc1 ZINC000000065763 342672472 /nfs/dbraw/zinc/67/24/72/342672472.db2.gz AVTBLMWDKCDHKT-LDADJPATSA-N 0 0 249.317 3.375 50 30 BGEARN N#Cc1cccc(/N=C/c2ccc(O)cc2)c1 ZINC000000065785 181134814 /nfs/dbraw/zinc/13/48/14/181134814.db2.gz MNDFBXDIEHMFQQ-MHWRWJLKSA-N 0 0 222.247 3.014 50 30 BGEARN N#Cc1ccc(/C=N/c2cccc(C#N)c2)cc1 ZINC000000065788 383821890 /nfs/dbraw/zinc/82/18/90/383821890.db2.gz WEBZGRKSDMLPJO-WOJGMQOQSA-N 0 0 231.258 3.181 50 30 BGEARN CC(C)CNc1oc(-c2ccccc2)nc1C#N ZINC000000065835 167018333 /nfs/dbraw/zinc/01/83/33/167018333.db2.gz KLSQWBRIBRMSFF-UHFFFAOYSA-N 0 0 241.294 3.281 50 30 BGEARN COc1ccc(/C=N/c2cccc(C#N)c2)cc1 ZINC000000065852 175049181 /nfs/dbraw/zinc/04/91/81/175049181.db2.gz QSMLMKHMCNXWTP-GZTJUZNOSA-N 0 0 236.274 3.317 50 30 BGEARN Cc1cccc(/C=N/c2cccc(O)c2)c1 ZINC000000065907 383820979 /nfs/dbraw/zinc/82/09/79/383820979.db2.gz BZVVMVJLRQISDU-XNTDXEJSSA-N 0 0 211.264 3.451 50 30 BGEARN COc1cccc(/N=C/c2ccccc2)c1 ZINC000000066095 175241541 /nfs/dbraw/zinc/24/15/41/175241541.db2.gz ZIZBBPVOSQIWBA-RVDMUPIBSA-N 0 0 211.264 3.446 50 30 BGEARN Cc1cccc(C(=O)Nc2cccc(C#N)c2)c1 ZINC000000066189 388605100 /nfs/dbraw/zinc/60/51/00/388605100.db2.gz VTPGIUMSTZHXMS-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN Fc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000000067199 384326340 /nfs/dbraw/zinc/32/63/40/384326340.db2.gz UJTOULBUEAGANS-LZYBPNLTSA-N 0 0 243.237 3.305 50 30 BGEARN N#Cc1c(Cl)nsc1-c1ccccc1 ZINC000000067758 181073690 /nfs/dbraw/zinc/07/36/90/181073690.db2.gz YLULGDCWLXHHOY-UHFFFAOYSA-N 0 0 220.684 3.335 50 30 BGEARN Fc1cccc(/N=C/c2ccc3c(c2)OCO3)c1 ZINC000000068161 342672441 /nfs/dbraw/zinc/67/24/41/342672441.db2.gz JSGAUETYNCQJMT-LZYBPNLTSA-N 0 0 243.237 3.305 50 30 BGEARN COc1ccc2cccc3c2c1C=CC3=O ZINC000000068690 175225536 /nfs/dbraw/zinc/22/55/36/175225536.db2.gz OWKBIWSNNQNYCI-UHFFFAOYSA-N 0 0 210.232 3.058 50 30 BGEARN CN(C)/C=C/C(=O)c1csc2ccccc12 ZINC000000069395 172350970 /nfs/dbraw/zinc/35/09/70/172350970.db2.gz WCFWLANXUNUWOP-BQYQJAHWSA-N 0 0 231.320 3.159 50 30 BGEARN C(=N/c1ccc2c(c1)OCO2)\c1cccs1 ZINC000000071222 166230115 /nfs/dbraw/zinc/23/01/15/166230115.db2.gz TWKCGCHKEUVNLF-NTUHNPAUSA-N 0 0 231.276 3.227 50 30 BGEARN CC(C)=NNC(=S)Nc1ccc(Cl)cc1 ZINC000000071950 187813589 /nfs/dbraw/zinc/81/35/89/187813589.db2.gz SKQWHPYZHMUFCK-UHFFFAOYSA-N 0 0 241.747 3.022 50 30 BGEARN Clc1ccc(/C=N/c2cccnc2)cc1 ZINC000000072334 346403727 /nfs/dbraw/zinc/40/37/27/346403727.db2.gz KMOPIDXLGOQKDJ-OVCLIPMQSA-N 0 0 216.671 3.486 50 30 BGEARN C#CC(C)(C)NC(=S)Nc1ccc(C)cc1C ZINC000000073476 166113138 /nfs/dbraw/zinc/11/31/38/166113138.db2.gz OGYFHOXBCSQSLL-UHFFFAOYSA-N 0 0 246.379 3.002 50 30 BGEARN Nc1ccc2c(c1)C/C(=C/c1cccs1)C2=O ZINC000000073618 344236561 /nfs/dbraw/zinc/23/65/61/344236561.db2.gz DXJSHCHZUWSIGE-NTMALXAHSA-N 0 0 241.315 3.153 50 30 BGEARN Cc1cc(C)c(C#N)c(Sc2ccccn2)n1 ZINC000000074994 388604728 /nfs/dbraw/zinc/60/47/28/388604728.db2.gz SQZMZIOTFRTHNG-UHFFFAOYSA-N 0 0 241.319 3.116 50 30 BGEARN Cc1onc(-c2c(F)cccc2Cl)c1C#N ZINC000000075571 369355722 /nfs/dbraw/zinc/35/57/22/369355722.db2.gz ODJAAPYNVRPGAG-UHFFFAOYSA-N 0 0 236.633 3.314 50 30 BGEARN COc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 ZINC000000075883 175149688 /nfs/dbraw/zinc/14/96/88/175149688.db2.gz NRCVKUDLIIDNJU-UHFFFAOYSA-N 0 0 245.322 3.380 50 30 BGEARN Cc1ccc(C=C2C(=O)c3ccccc3C2=O)o1 ZINC000000076023 342673028 /nfs/dbraw/zinc/67/30/28/342673028.db2.gz INUJEYVTUPEOPF-UHFFFAOYSA-N 0 0 238.242 3.051 50 30 BGEARN CC(C)(C)C1=CC(=O)C(C(C)(C)C)=CC1=O ZINC000000076106 342672944 /nfs/dbraw/zinc/67/29/44/342672944.db2.gz ZZYASVWWDLJXIM-UHFFFAOYSA-N 0 0 220.312 3.083 50 30 BGEARN N#Cc1ccc(OCc2ccccc2)cc1 ZINC000000076272 181128251 /nfs/dbraw/zinc/12/82/51/181128251.db2.gz UDAOJHAASAWVIQ-UHFFFAOYSA-N 0 0 209.248 3.137 50 30 BGEARN Cc1cc(C=C2C(=O)CC(C)(C)CC2=O)oc1C ZINC000000078884 342672955 /nfs/dbraw/zinc/67/29/55/342672955.db2.gz DLMBNHNTLKVIDU-UHFFFAOYSA-N 0 0 246.306 3.238 50 30 BGEARN N#CCc1ccc(NC2(C#N)CCCC2)cc1 ZINC000000079140 181048702 /nfs/dbraw/zinc/04/87/02/181048702.db2.gz DYXYBMYELMUTJS-UHFFFAOYSA-N 0 0 225.295 3.001 50 30 BGEARN CSC(=CC(=O)c1ccco1)SC ZINC000000079625 383823839 /nfs/dbraw/zinc/82/38/39/383823839.db2.gz ACPFITCTNYJGQD-UHFFFAOYSA-N 0 0 214.311 3.030 50 30 BGEARN CSC(=CC(=O)c1cccs1)SC ZINC000000079629 175440819 /nfs/dbraw/zinc/44/08/19/175440819.db2.gz NVQYKYSZUWPZMN-UHFFFAOYSA-N 0 0 230.379 3.498 50 30 BGEARN O=C(C=C1SCCS1)c1cccs1 ZINC000000079662 383825208 /nfs/dbraw/zinc/82/52/08/383825208.db2.gz CCNLGNRHQSDXHW-UHFFFAOYSA-N 0 0 228.363 3.252 50 30 BGEARN Cc1csc(N=NC2CCCCC2)n1 ZINC000000080091 342672940 /nfs/dbraw/zinc/67/29/40/342672940.db2.gz DUXJPESAETZJST-UHFFFAOYSA-N 0 0 209.318 3.184 50 30 BGEARN N#Cc1cn(-c2ccccc2)nc1-c1ccccc1 ZINC000000081432 181161649 /nfs/dbraw/zinc/16/16/49/181161649.db2.gz FDDDVYRBXUWWGA-UHFFFAOYSA-N 0 0 245.285 3.411 50 30 BGEARN C=C(C)COc1ccc2c(C)cc(=O)oc2c1 ZINC000000082495 359616209 /nfs/dbraw/zinc/61/62/09/359616209.db2.gz SXUHNEMTGMWMJG-UHFFFAOYSA-N 0 0 230.263 3.056 50 30 BGEARN N#Cc1sc(-c2ccc(F)cc2)cc1N ZINC000000082774 181177249 /nfs/dbraw/zinc/17/72/49/181177249.db2.gz TYZQYMLLLAZYPN-UHFFFAOYSA-N 0 0 218.256 3.008 50 30 BGEARN COc1ccc(CC2CCC(=NO)CC2)cc1 ZINC000000083404 342673534 /nfs/dbraw/zinc/67/35/34/342673534.db2.gz GPXRUHZSCAUYJG-UHFFFAOYSA-N 0 0 233.311 3.258 50 30 BGEARN N#Cc1cc(N)ccc1SCc1ccccc1 ZINC000000084358 181089002 /nfs/dbraw/zinc/08/90/02/181089002.db2.gz YJTYKUNLNUQZBO-UHFFFAOYSA-N 0 0 240.331 3.433 50 30 BGEARN N#CCc1nc2cc(C(F)(F)F)ccc2s1 ZINC000000084669 181049649 /nfs/dbraw/zinc/04/96/49/181049649.db2.gz QBZYAWYXEIFDQV-UHFFFAOYSA-N 0 0 242.225 3.381 50 30 BGEARN O=C1c2ccccc2OC/C1=C\c1ccccc1 ZINC000000084787 342673838 /nfs/dbraw/zinc/67/38/38/342673838.db2.gz TXRPREROCFYGHX-JLHYYAGUSA-N 0 0 236.270 3.345 50 30 BGEARN O=C1c2ccccc2OC/C1=C/c1ccccc1 ZINC000000084790 182711909 /nfs/dbraw/zinc/71/19/09/182711909.db2.gz TXRPREROCFYGHX-RAXLEYEMSA-N 0 0 236.270 3.345 50 30 BGEARN O=C1c2ccccc2OC/C1=C\c1cccs1 ZINC000000084805 342673778 /nfs/dbraw/zinc/67/37/78/342673778.db2.gz ZNSDCNJMPKNYLO-CSKARUKUSA-N 0 0 242.299 3.407 50 30 BGEARN N#Cc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000000085632 181095058 /nfs/dbraw/zinc/09/50/58/181095058.db2.gz KAXYYLCSSXFXKR-UHFFFAOYSA-N 0 0 204.232 3.097 50 30 BGEARN COc1ccc(-c2ccc(OC)cc2C#N)cc1 ZINC000000085642 175034269 /nfs/dbraw/zinc/03/42/69/175034269.db2.gz YTFJXLBVBXNSDD-UHFFFAOYSA-N 0 0 239.274 3.242 50 30 BGEARN Cc1ccc(/N=C/c2ccc(O)cc2)cc1 ZINC000000085687 178360345 /nfs/dbraw/zinc/36/03/45/178360345.db2.gz LXUWDLKAQOFUGU-XNTDXEJSSA-N 0 0 211.264 3.451 50 30 BGEARN N#CC1(c2ccc(Br)cc2)CC1 ZINC000000088308 181030979 /nfs/dbraw/zinc/03/09/79/181030979.db2.gz BWPZBXQENXGRQV-UHFFFAOYSA-N 0 0 222.085 3.004 50 30 BGEARN N#Cc1cccnc1Sc1ccccc1 ZINC000000091891 181154159 /nfs/dbraw/zinc/15/41/59/181154159.db2.gz AKYKVQMXDAVSNN-UHFFFAOYSA-N 0 0 212.277 3.104 50 30 BGEARN N#CCc1cccc(OCc2ccccc2)c1 ZINC000000092902 188272679 /nfs/dbraw/zinc/27/26/79/188272679.db2.gz CKZFVIPFANUBDW-UHFFFAOYSA-N 0 0 223.275 3.332 50 30 in-vitro BGEARN Cc1cc(C)c(C#N)c(Nc2ccc(F)cc2)n1 ZINC000000093586 384320060 /nfs/dbraw/zinc/32/00/60/384320060.db2.gz IPTZFPMJDLVYMQ-UHFFFAOYSA-N 0 0 241.269 3.453 50 30 BGEARN Cc1ccc2nc(Cl)c(C#N)cc2c1 ZINC000000093680 178977808 /nfs/dbraw/zinc/97/78/08/178977808.db2.gz SJNJYVWUJJNMSD-UHFFFAOYSA-N 0 0 202.644 3.068 50 30 BGEARN N#CCc1ccc(NC2(C#N)CCCCC2)cc1 ZINC000000094632 181048768 /nfs/dbraw/zinc/04/87/68/181048768.db2.gz YYBRPAVTTVVARR-UHFFFAOYSA-N 0 0 239.322 3.391 50 30 BGEARN CSc1nc(C)nc(-c2ccccc2)c1C#N ZINC000000094654 175588036 /nfs/dbraw/zinc/58/80/36/175588036.db2.gz LQKXUVVCCVFVLX-UHFFFAOYSA-N 0 0 241.319 3.046 50 30 BGEARN CSc1n[nH]c(-c2ccc(Cl)cc2)c1C#N ZINC000000095397 388605340 /nfs/dbraw/zinc/60/53/40/388605340.db2.gz KRQSUBRVYHNKPM-UHFFFAOYSA-N 0 0 249.726 3.324 50 30 BGEARN O=[N+]([O-])c1ccc(F)c(/N=C/c2ccccc2)c1 ZINC000000095433 182932057 /nfs/dbraw/zinc/93/20/57/182932057.db2.gz UKXVFOLOTVULMS-OQLLNIDSSA-N 0 0 244.225 3.485 50 30 BGEARN Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2F)o1 ZINC000000095456 383827666 /nfs/dbraw/zinc/82/76/66/383827666.db2.gz YFDXFVDFGBQTIM-VGOFMYFVSA-N 0 0 248.213 3.386 50 30 BGEARN CSc1n[nH]c(-c2cccc(Cl)c2)c1C#N ZINC000000095672 342674156 /nfs/dbraw/zinc/67/41/56/342674156.db2.gz IQSXGGIRWJVBBU-UHFFFAOYSA-N 0 0 249.726 3.324 50 30 BGEARN N#Cc1cccc(CSc2ccccn2)c1 ZINC000000095695 188272282 /nfs/dbraw/zinc/27/22/82/188272282.db2.gz PDIMGRBOQPDCLW-UHFFFAOYSA-N 0 0 226.304 3.246 50 30 BGEARN N#Cc1ccccc1/N=C/c1ccc(O)cc1 ZINC000000096261 181144254 /nfs/dbraw/zinc/14/42/54/181144254.db2.gz SSAXQQGCLWNPFB-MHWRWJLKSA-N 0 0 222.247 3.014 50 30 BGEARN CC1(C)CC2=C(C(=O)C1)[C@@H]1CCCC[C@H]1O2 ZINC000000102682 167883080 /nfs/dbraw/zinc/88/30/80/167883080.db2.gz JDJDXJJZYDSTLY-MWLCHTKSSA-N 0 0 220.312 3.219 50 30 BGEARN CC1(C)CC2=C(C(=O)C1)[C@@H]1CCCC[C@@H]1O2 ZINC000000102685 383827281 /nfs/dbraw/zinc/82/72/81/383827281.db2.gz JDJDXJJZYDSTLY-KOLCDFICSA-N 0 0 220.312 3.219 50 30 BGEARN CC1(C)CC2=C(C(=O)C1)[C@H]1CCCC[C@H]1O2 ZINC000000102687 167882211 /nfs/dbraw/zinc/88/22/11/167882211.db2.gz JDJDXJJZYDSTLY-GXSJLCMTSA-N 0 0 220.312 3.219 50 30 BGEARN CC1(C)CC2=C(C(=O)C1)[C@H]1CCCC[C@@H]1O2 ZINC000000102689 167882622 /nfs/dbraw/zinc/88/26/22/167882622.db2.gz JDJDXJJZYDSTLY-ONGXEEELSA-N 0 0 220.312 3.219 50 30 BGEARN Cc1ccc(-n2cc3ccccc3c2C#N)nc1 ZINC000000102993 178346385 /nfs/dbraw/zinc/34/63/85/178346385.db2.gz CEOKHXLVYFOXDI-UHFFFAOYSA-N 0 0 233.274 3.206 50 30 BGEARN CC(C)Cc1ccc(C(=O)/C=C/N(C)C)cc1 ZINC000000104529 188272085 /nfs/dbraw/zinc/27/20/85/188272085.db2.gz VVRMTQLORDIEHF-MDZDMXLPSA-N 0 0 231.339 3.143 50 30 BGEARN CSC(=NC#N)Nc1ccc(C(C)C)cc1 ZINC000000105739 383826572 /nfs/dbraw/zinc/82/65/72/383826572.db2.gz FVARGPILKXTYBF-UHFFFAOYSA-N 0 0 233.340 3.422 50 30 BGEARN C(=N/c1ccc(-c2cnco2)cc1)\c1cccnc1 ZINC000000106898 166229774 /nfs/dbraw/zinc/22/97/74/166229774.db2.gz WWNWAMABJXDRLA-GIJQJNRQSA-N 0 0 249.273 3.487 50 30 BGEARN O/N=C/C1=C(Cl)c2cc(Cl)ccc2OC1 ZINC000000107778 384266090 /nfs/dbraw/zinc/26/60/90/384266090.db2.gz SLPKISRAKPEEGH-YIXHJXPBSA-N 0 0 244.077 3.142 50 30 BGEARN N#Cc1ncoc1-c1ccc(C(F)(F)F)cc1 ZINC000000107940 383827885 /nfs/dbraw/zinc/82/78/85/383827885.db2.gz VZNVFXMHLCYGQX-UHFFFAOYSA-N 0 0 238.168 3.232 50 30 BGEARN N#Cc1ncoc1-c1cccc(C(F)(F)F)c1 ZINC000000107986 187923542 /nfs/dbraw/zinc/92/35/42/187923542.db2.gz XOOHPQCJYMDORP-UHFFFAOYSA-N 0 0 238.168 3.232 50 30 BGEARN O/N=C/c1ccc(-c2cccs2)s1 ZINC000000108154 383827679 /nfs/dbraw/zinc/82/76/79/383827679.db2.gz JGJDBQGWTDEWKE-UXBLZVDNSA-N 0 0 209.295 3.285 50 30 BGEARN Cc1oc2c(c1C#N)c(F)c(F)c(F)c2F ZINC000000108347 398289381 /nfs/dbraw/zinc/28/93/81/398289381.db2.gz LFYUZUIDUWSTJA-UHFFFAOYSA-N 0 0 229.132 3.169 50 30 BGEARN C(=N/Cc1ccccc1)\c1cccs1 ZINC000000108553 166229958 /nfs/dbraw/zinc/22/99/58/166229958.db2.gz WPNVWXYVHYQHQG-JLHYYAGUSA-N 0 0 201.294 3.367 50 30 BGEARN N#Cc1c(N)oc(-c2ccco2)c1-c1ccco1 ZINC000000108948 181078507 /nfs/dbraw/zinc/07/85/07/181078507.db2.gz RDQSOEAGWZLHBE-UHFFFAOYSA-N 0 0 240.218 3.253 50 30 BGEARN C=C1Cn2c(nnc2-c2ccc(Cl)cc2)S1 ZINC000000110783 344546594 /nfs/dbraw/zinc/54/65/94/344546594.db2.gz MRFKSKZEOAAPJD-UHFFFAOYSA-N 0 0 249.726 3.218 50 30 aggregator BGEARN Cc1cc(C)c(C#N)c(Oc2ccc(O)cc2)n1 ZINC000000110941 385226499 /nfs/dbraw/zinc/22/64/99/385226499.db2.gz CKVPWZVMKSZFGL-UHFFFAOYSA-N 0 0 240.262 3.068 50 30 BGEARN N#Cc1c2c(sc1-n1cccc1)CCCC2 ZINC000000110979 181073036 /nfs/dbraw/zinc/07/30/36/181073036.db2.gz ILTJBWKQAIWNLU-UHFFFAOYSA-N 0 0 228.320 3.289 50 30 BGEARN N#Cc1ccc(Sc2ccccc2)nc1 ZINC000000111479 388606147 /nfs/dbraw/zinc/60/61/47/388606147.db2.gz JSDVHTWWMQBBRE-UHFFFAOYSA-N 0 0 212.277 3.104 50 30 BGEARN C=C1OC(=O)O[C@]1(C)CCc1ccccc1 ZINC000000112596 355891901 /nfs/dbraw/zinc/89/19/01/355891901.db2.gz ZMZKNLCDEJNCMA-CYBMUJFWSA-N 0 0 218.252 3.058 50 30 BGEARN C=C1OC(=O)O[C@@]1(C)CCc1ccccc1 ZINC000000112601 355891512 /nfs/dbraw/zinc/89/15/12/355891512.db2.gz ZMZKNLCDEJNCMA-ZDUSSCGKSA-N 0 0 218.252 3.058 50 30 BGEARN N#CCc1nc(-c2ccc(F)c(F)c2)cs1 ZINC000000113891 187244561 /nfs/dbraw/zinc/24/45/61/187244561.db2.gz RJQWSDBGDRZBEN-UHFFFAOYSA-N 0 0 236.246 3.154 50 30 BGEARN Cc1ccc(-c2csc(CC#N)n2)cc1C ZINC000000113903 178330143 /nfs/dbraw/zinc/33/01/43/178330143.db2.gz WPXOBNJMZQWUIG-UHFFFAOYSA-N 0 0 228.320 3.493 50 30 BGEARN Cc1ccc(-c2csc(CC#N)n2)cc1 ZINC000000113907 178330103 /nfs/dbraw/zinc/33/01/03/178330103.db2.gz YMRPDXAXRLGWDN-UHFFFAOYSA-N 0 0 214.293 3.185 50 30 BGEARN C[C@@H](C#N)Oc1ccc(Cl)cc1Cl ZINC000000115264 342675090 /nfs/dbraw/zinc/67/50/90/342675090.db2.gz ZPCPDZBZHLVQKQ-LURJTMIESA-N 0 0 216.067 3.284 50 30 BGEARN C[C@H](C#N)Oc1ccc(Cl)cc1Cl ZINC000000115268 342675120 /nfs/dbraw/zinc/67/51/20/342675120.db2.gz ZPCPDZBZHLVQKQ-ZCFIWIBFSA-N 0 0 216.067 3.284 50 30 BGEARN N#Cc1ccc(OCc2ccccc2F)cc1 ZINC000000119977 181128944 /nfs/dbraw/zinc/12/89/44/181128944.db2.gz RNXALKZCAFDYQC-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN O=C1CCC=C1CSc1ccccc1 ZINC000000120524 342675331 /nfs/dbraw/zinc/67/53/31/342675331.db2.gz HUDFUXLPNGIURP-UHFFFAOYSA-N 0 0 204.294 3.068 50 30 BGEARN Oc1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000000121600 183267170 /nfs/dbraw/zinc/26/71/70/183267170.db2.gz VNNJGDYPPLXJFF-OQLLNIDSSA-N 0 0 215.227 3.282 50 30 BGEARN N#Cc1ccc(Oc2ccc(Cl)cc2)nc1 ZINC000000124429 187755591 /nfs/dbraw/zinc/75/55/91/187755591.db2.gz DAHIOIPBXNVSIW-UHFFFAOYSA-N 0 0 230.654 3.399 50 30 BGEARN CSC(=CC(=O)C(C)(C)C)SC ZINC000000124836 384264387 /nfs/dbraw/zinc/26/43/87/384264387.db2.gz YRBXZGSBBRNDSB-UHFFFAOYSA-N 0 0 204.360 3.169 50 30 BGEARN Cc1ccc(/C=N/c2ccc(C)cc2O)o1 ZINC000000125081 178360271 /nfs/dbraw/zinc/36/02/71/178360271.db2.gz XGZODPVBKWSTTK-RIYZIHGNSA-N 0 0 215.252 3.353 50 30 BGEARN Cc1ccc(/N=C/c2cccc(O)c2O)cc1F ZINC000000125166 178360410 /nfs/dbraw/zinc/36/04/10/178360410.db2.gz DYLCDUHNMSDRHC-LZYBPNLTSA-N 0 0 245.253 3.296 50 30 BGEARN CN(C)c1scc(-c2ccccc2)c1C#N ZINC000000125175 346510253 /nfs/dbraw/zinc/51/02/53/346510253.db2.gz SQIDPAKJMQVJJT-UHFFFAOYSA-N 0 0 228.320 3.353 50 30 BGEARN Cc1ccc(/N=C/c2ccc(O)c(O)c2)cc1C ZINC000000125355 178360031 /nfs/dbraw/zinc/36/00/31/178360031.db2.gz BCTPGURDMLLDGR-CXUHLZMHSA-N 0 0 241.290 3.465 50 30 BGEARN Cc1ccccc1C(=O)Nc1ccccc1C#N ZINC000000125380 179252160 /nfs/dbraw/zinc/25/21/60/179252160.db2.gz PAVTYEMZZOGVEM-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN CC1(C)C(C(=O)Nc2ccccc2C#N)C1(C)C ZINC000000126446 167879230 /nfs/dbraw/zinc/87/92/30/167879230.db2.gz GHHFNNCRFHTWOD-UHFFFAOYSA-N 0 0 242.322 3.179 50 30 BGEARN Cc1ccc(C)c(N=C2NC(=N)c3ccccc32)c1 ZINC000000126802 385241920 /nfs/dbraw/zinc/24/19/20/385241920.db2.gz RDITYTZQXVZNOJ-UHFFFAOYSA-N 0 0 249.317 3.101 50 30 BGEARN N#CCc1ccc(NC(=O)c2cccs2)cc1 ZINC000000128099 181048672 /nfs/dbraw/zinc/04/86/72/181048672.db2.gz REVMSZSIYLWEFH-UHFFFAOYSA-N 0 0 242.303 3.066 50 30 BGEARN COc1ccc2cc(/C(C)=N/O)ccc2c1 ZINC000000128906 175224101 /nfs/dbraw/zinc/22/41/01/175224101.db2.gz FKUMAWUBPURONA-NTEUORMPSA-N 0 0 215.252 3.047 50 30 BGEARN N#Cc1ccccc1NC(=O)C1CCCCC1 ZINC000000130455 181147787 /nfs/dbraw/zinc/14/77/87/181147787.db2.gz FVGCSOLGLUXNTB-UHFFFAOYSA-N 0 0 228.295 3.077 50 30 BGEARN CC(C)(C)C1=CC(=O)C=C(C(C)(C)C)C1=O ZINC000000132915 342676363 /nfs/dbraw/zinc/67/63/63/342676363.db2.gz RDQSIADLBQFVMY-UHFFFAOYSA-N 0 0 220.312 3.083 50 30 endogenous,in-man BGEARN ON=C(c1cccs1)c1cccs1 ZINC000000132945 342676407 /nfs/dbraw/zinc/67/64/07/342676407.db2.gz UXSSDPITEOFAMK-UHFFFAOYSA-N 0 0 209.295 3.036 50 30 BGEARN CC[C@@](C#N)(c1ccccc1)c1ccc(N)cc1 ZINC000000133407 171162876 /nfs/dbraw/zinc/16/28/76/171162876.db2.gz HFGGOFLVOQHOEV-MRXNPFEDSA-N 0 0 236.318 3.488 50 30 BGEARN CC[C@](C#N)(c1ccccc1)c1ccc(N)cc1 ZINC000000133412 171689082 /nfs/dbraw/zinc/68/90/82/171689082.db2.gz HFGGOFLVOQHOEV-INIZCTEOSA-N 0 0 236.318 3.488 50 30 BGEARN COc1ccc2c3c1ccc(OC)c3C=CC2=O ZINC000000133668 175205347 /nfs/dbraw/zinc/20/53/47/175205347.db2.gz KTVCHUWSDHYTMO-UHFFFAOYSA-N 0 0 240.258 3.067 50 30 BGEARN C=CC[C@@H]1C=C(C)C[C@H](CC=C)N1C(C)=O ZINC000000134089 384264924 /nfs/dbraw/zinc/26/49/24/384264924.db2.gz IQVRSQPYSAMLAZ-KGLIPLIRSA-N 0 0 219.328 3.074 50 30 BGEARN C=CC[C@@H]1C=C(C)C[C@@H](CC=C)N1C(C)=O ZINC000000134091 344560600 /nfs/dbraw/zinc/56/06/00/344560600.db2.gz IQVRSQPYSAMLAZ-ZIAGYGMSSA-N 0 0 219.328 3.074 50 30 BGEARN C=CC[C@H]1C=C(C)C[C@H](CC=C)N1C(C)=O ZINC000000134094 355891613 /nfs/dbraw/zinc/89/16/13/355891613.db2.gz IQVRSQPYSAMLAZ-KBPBESRZSA-N 0 0 219.328 3.074 50 30 BGEARN C=CC[C@@H]1CC(C)=C[C@H](CC=C)N1C(C)=O ZINC000000134097 188407241 /nfs/dbraw/zinc/40/72/41/188407241.db2.gz IQVRSQPYSAMLAZ-UONOGXRCSA-N 0 0 219.328 3.074 50 30 BGEARN N#Cc1ccccc1NC(=O)/C=C/c1ccccc1 ZINC000000134212 181148292 /nfs/dbraw/zinc/14/82/92/181148292.db2.gz KEZKCEUPWHCJOV-ZHACJKMWSA-N 0 0 248.285 3.210 50 30 BGEARN C[C@H]1CN=C(Nc2ccc(F)c(Cl)c2)S1 ZINC000000134992 177279129 /nfs/dbraw/zinc/27/91/29/177279129.db2.gz XKGMIEHXKWRLDW-LURJTMIESA-N 0 0 244.722 3.192 50 30 BGEARN C[C@@H]1CN=C(Nc2ccc(F)c(Cl)c2)S1 ZINC000000134993 176323430 /nfs/dbraw/zinc/32/34/30/176323430.db2.gz XKGMIEHXKWRLDW-ZCFIWIBFSA-N 0 0 244.722 3.192 50 30 BGEARN Cc1ccccc1NC1=NCC(C)(C)S1 ZINC000000135027 179244149 /nfs/dbraw/zinc/24/41/49/179244149.db2.gz JTQRHHYZHKNFEP-UHFFFAOYSA-N 0 0 220.341 3.098 50 30 BGEARN N#Cc1ccccc1-c1ccccc1C#N ZINC000000136173 181144211 /nfs/dbraw/zinc/14/42/11/181144211.db2.gz XDQREGRMKWTMOO-UHFFFAOYSA-N 0 0 204.232 3.097 50 30 BGEARN CC1=C(c2ccc(N(C)C)cc2)/C(=N\O)CC1 ZINC000000136662 168088630 /nfs/dbraw/zinc/08/86/30/168088630.db2.gz WXRLRUBAQRFTOQ-SQFISAMPSA-N 0 0 230.311 3.150 50 30 BGEARN ON=C(Cc1ccccc1)Cc1ccccc1 ZINC000000137507 188272669 /nfs/dbraw/zinc/27/26/69/188272669.db2.gz SXEBLVKLMOIGER-UHFFFAOYSA-N 0 0 225.291 3.302 50 30 BGEARN N#CCc1nc(-c2ccc(F)cc2)cs1 ZINC000000137856 187244613 /nfs/dbraw/zinc/24/46/13/187244613.db2.gz NZAVIOLUOHTQTC-UHFFFAOYSA-N 0 0 218.256 3.015 50 30 BGEARN N#Cc1ccccc1NC(=O)Nc1ccccc1 ZINC000000138636 181147672 /nfs/dbraw/zinc/14/76/72/181147672.db2.gz WJBBZNVIKICMHI-UHFFFAOYSA-N 0 0 237.262 3.202 50 30 BGEARN Cc1cc(C)n(-c2cccc(Cl)c2C#N)n1 ZINC000000139169 177920767 /nfs/dbraw/zinc/92/07/67/177920767.db2.gz VJMPPNLTGVFTQO-UHFFFAOYSA-N 0 0 231.686 3.014 50 30 BGEARN N#Cc1c(F)cccc1NCc1cccs1 ZINC000000139301 181076500 /nfs/dbraw/zinc/07/65/00/181076500.db2.gz UEILYBQLYHFVSU-UHFFFAOYSA-N 0 0 232.283 3.371 50 30 BGEARN C(=N/Cc1cccs1)\c1cccs1 ZINC000000139340 166229675 /nfs/dbraw/zinc/22/96/75/166229675.db2.gz RFOYIUBJVUESES-YRNVUSSQSA-N 0 0 207.323 3.429 50 30 BGEARN COc1ccc(Oc2cccc(F)c2C#N)cc1 ZINC000000139671 175174078 /nfs/dbraw/zinc/17/40/78/175174078.db2.gz ZQMZRWJCULMXQS-UHFFFAOYSA-N 0 0 243.237 3.498 50 30 BGEARN N#Cc1c(Cl)cccc1-n1cccc1 ZINC000000139701 181073681 /nfs/dbraw/zinc/07/36/81/181073681.db2.gz OSROJQITBWZVDI-UHFFFAOYSA-N 0 0 202.644 3.002 50 30 BGEARN CC(C)(C)Sc1ccccc1/C=N/O ZINC000000139924 342676792 /nfs/dbraw/zinc/67/67/92/342676792.db2.gz VUSXCZLXPBCUSQ-XYOKQWHBSA-N 0 0 209.314 3.385 50 30 BGEARN CN(C)/C=C/C(=O)c1ccc(Cl)c(Cl)c1 ZINC000000140608 172350119 /nfs/dbraw/zinc/35/01/19/172350119.db2.gz ABRRTQJUYQGWLY-AATRIKPKSA-N 0 0 244.121 3.251 50 30 BGEARN CC(C)C(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000141554 369362599 /nfs/dbraw/zinc/36/25/99/369362599.db2.gz WEQBJUFKTHOGLQ-UHFFFAOYSA-N 0 0 248.351 3.093 50 30 BGEARN N#Cc1c(Cl)cccc1N[C@H]1CCSC1 ZINC000000141866 181073933 /nfs/dbraw/zinc/07/39/33/181073933.db2.gz IVDOTYZPPLSSKY-QMMMGPOBSA-N 0 0 238.743 3.129 50 30 BGEARN N#Cc1c(Cl)cccc1N[C@@H]1CCSC1 ZINC000000141868 181073828 /nfs/dbraw/zinc/07/38/28/181073828.db2.gz IVDOTYZPPLSSKY-MRVPVSSYSA-N 0 0 238.743 3.129 50 30 BGEARN N#Cc1ccc(-c2ccc(F)cc2F)o1 ZINC000000142176 181095048 /nfs/dbraw/zinc/09/50/48/181095048.db2.gz RGOWRZMPMBSRQF-UHFFFAOYSA-N 0 0 205.163 3.096 50 30 BGEARN CN(C)/C=C/C(=O)c1ccc(Cl)cc1Cl ZINC000000142392 172349448 /nfs/dbraw/zinc/34/94/48/172349448.db2.gz PCRNWHRXTOCARP-AATRIKPKSA-N 0 0 244.121 3.251 50 30 BGEARN CN(C)/C=C/C(=O)c1ccc2ccccc2c1 ZINC000000142432 172351388 /nfs/dbraw/zinc/35/13/88/172351388.db2.gz IUVYDBZSZDZCMG-MDZDMXLPSA-N 0 0 225.291 3.098 50 30 BGEARN CC(=O)C1=C(C)Nc2ccccc2S1 ZINC000000142488 342677015 /nfs/dbraw/zinc/67/70/15/342677015.db2.gz WBZVLPUFAVZNKB-UHFFFAOYSA-N 0 0 205.282 3.025 50 30 BGEARN O=C1CC(=O)CC(c2c(F)cccc2Cl)C1 ZINC000000142510 342676977 /nfs/dbraw/zinc/67/69/77/342676977.db2.gz KMNJRLQVFJOHBK-SSDOTTSWSA-N 0 0 240.661 3.368 50 30 BGEARN N#Cc1c(Cl)cccc1OCC(F)(F)F ZINC000000142629 181073400 /nfs/dbraw/zinc/07/34/00/181073400.db2.gz ANRPQZQUIMIRBS-UHFFFAOYSA-N 0 0 235.592 3.153 50 30 BGEARN CN(C)/C=C/C(=O)c1cc(Cl)ccc1Cl ZINC000000143072 172349547 /nfs/dbraw/zinc/34/95/47/172349547.db2.gz YYVRLHVUPJBXRX-AATRIKPKSA-N 0 0 244.121 3.251 50 30 BGEARN CN(C)/C=C/C(=O)c1cccc(Cl)c1Cl ZINC000000143082 172351230 /nfs/dbraw/zinc/35/12/30/172351230.db2.gz ASPVWVLUKZKZFH-VOTSOKGWSA-N 0 0 244.121 3.251 50 30 BGEARN O=C1c2ccccc2C(=O)C1=Cc1cccs1 ZINC000000143127 182713539 /nfs/dbraw/zinc/71/35/39/182713539.db2.gz TWXXLVDSKBCTBT-UHFFFAOYSA-N 0 0 240.283 3.211 50 30 BGEARN Cc1cccc(C(=O)Nc2ccc(C#N)cc2)c1 ZINC000000143161 179025327 /nfs/dbraw/zinc/02/53/27/179025327.db2.gz SUGBEAJLPVSROX-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN Clc1ccc(/C=N/N2CCCCC2)cc1 ZINC000000143401 342677112 /nfs/dbraw/zinc/67/71/12/342677112.db2.gz ZEBXUPZBXMTIPC-GXDHUFHOSA-N 0 0 222.719 3.160 50 30 BGEARN Cc1ccccc1C(=O)Nc1ccc(C#N)cc1 ZINC000000143438 179252715 /nfs/dbraw/zinc/25/27/15/179252715.db2.gz OEWXOXDMFRGRLJ-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN CCC(=O)Nc1oc(-c2ccccc2)cc1C#N ZINC000000144033 168248902 /nfs/dbraw/zinc/24/89/02/168248902.db2.gz WMUSMRVZYJAMDW-UHFFFAOYSA-N 0 0 240.262 3.167 50 30 BGEARN C#CC(CC)(CC)NC(=O)Nc1ccccc1 ZINC000000144085 166114527 /nfs/dbraw/zinc/11/45/27/166114527.db2.gz DSEIPOPQPPIDBK-UHFFFAOYSA-N 0 0 230.311 3.000 50 30 BGEARN C#CC1(NC(=O)Nc2ccccc2)CCCCC1 ZINC000000144096 166113569 /nfs/dbraw/zinc/11/35/69/166113569.db2.gz DYCZWQAPGPRTMF-UHFFFAOYSA-N 0 0 242.322 3.144 50 30 BGEARN C=C1SC(Nc2cccc(OC)c2)=NC1(C)C ZINC000000145906 342677094 /nfs/dbraw/zinc/67/70/94/342677094.db2.gz KOYAZHAAJRUDNF-UHFFFAOYSA-N 0 0 248.351 3.311 50 30 BGEARN N#Cc1ccc(Oc2sccc2[N+](=O)[O-])cc1 ZINC000000149733 385088209 /nfs/dbraw/zinc/08/82/09/385088209.db2.gz HUVKBVCUACPACA-UHFFFAOYSA-N 0 0 246.247 3.320 50 30 BGEARN N#Cc1ccc(NC(=O)Nc2ccccc2)cc1 ZINC000000151584 181118476 /nfs/dbraw/zinc/11/84/76/181118476.db2.gz RTDYPTALPAUONC-UHFFFAOYSA-N 0 0 237.262 3.202 50 30 BGEARN C[C@H]1CCc2c(C#N)c(N)sc(=S)c2C1 ZINC000000151734 177208128 /nfs/dbraw/zinc/20/81/28/177208128.db2.gz BSYKZSVNDPVEGB-LURJTMIESA-N 0 0 236.365 3.056 50 30 BGEARN C[C@@H]1CCc2c(C#N)c(N)sc(=S)c2C1 ZINC000000151736 176239365 /nfs/dbraw/zinc/23/93/65/176239365.db2.gz BSYKZSVNDPVEGB-ZCFIWIBFSA-N 0 0 236.365 3.056 50 30 BGEARN O=C(/C=C/C(=O)c1ccccc1)c1ccccc1 ZINC000000154692 181829696 /nfs/dbraw/zinc/82/96/96/181829696.db2.gz WYCXGQSQHAXLPK-VAWYXSNFSA-N 0 0 236.270 3.308 50 30 BGEARN Cc1ccc2nc(-c3cccc(C#N)c3)cn2c1 ZINC000000154719 188099186 /nfs/dbraw/zinc/09/91/86/188099186.db2.gz KFGIQSXFBQJYFL-UHFFFAOYSA-N 0 0 233.274 3.181 50 30 BGEARN ON=C1c2ccccc2CCc2ccccc21 ZINC000000155064 383835754 /nfs/dbraw/zinc/83/57/54/383835754.db2.gz BYNLMOBUYHLZQC-UHFFFAOYSA-N 0 0 223.275 3.012 50 30 BGEARN CC1(C(Cl)(Cl)Cl)C=CC(=O)C=C1 ZINC000000155262 187582976 /nfs/dbraw/zinc/58/29/76/187582976.db2.gz RCHALGLCCGJUAE-UHFFFAOYSA-N 0 0 225.502 3.058 50 30 BGEARN N#Cc1cc(C(F)(F)F)ccc1Cl ZINC000000155322 181085076 /nfs/dbraw/zinc/08/50/76/181085076.db2.gz LCISFYAQKHOWBP-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 BGEARN COc1ccc(C2(C#N)CCCCC2)cc1 ZINC000000155681 175083793 /nfs/dbraw/zinc/08/37/93/175083793.db2.gz YQXUSXSQFVWPRQ-UHFFFAOYSA-N 0 0 215.296 3.421 50 30 BGEARN N#CCC(=O)c1ccc(Cl)c(Cl)c1 ZINC000000156230 342677996 /nfs/dbraw/zinc/67/79/96/342677996.db2.gz HUEULXLHYYYTTP-UHFFFAOYSA-N 0 0 214.051 3.090 50 30 BGEARN COc1cccc(OCc2ccccc2)c1C#N ZINC000000156298 175284524 /nfs/dbraw/zinc/28/45/24/175284524.db2.gz IQODCSAPOJQTCB-UHFFFAOYSA-N 0 0 239.274 3.146 50 30 BGEARN N#Cc1c(F)cccc1NC(=O)C1CCCCC1 ZINC000000156324 181074926 /nfs/dbraw/zinc/07/49/26/181074926.db2.gz RHEAKIAWTJNUJM-UHFFFAOYSA-N 0 0 246.285 3.216 50 30 BGEARN N#Cc1c(F)cccc1Oc1ccccc1 ZINC000000156989 181077714 /nfs/dbraw/zinc/07/77/14/181077714.db2.gz FBHXELGUZCMKQY-UHFFFAOYSA-N 0 0 213.211 3.490 50 30 BGEARN N#Cc1ccc(Cl)c(C(F)(F)F)c1 ZINC000000157032 188099031 /nfs/dbraw/zinc/09/90/31/188099031.db2.gz VBPYHJRQZZCFCW-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 BGEARN C/C(=N\O)C(C)(C)Nc1cccc(Cl)c1 ZINC000000157561 383835362 /nfs/dbraw/zinc/83/53/62/383835362.db2.gz COKORDDMPFPIJU-RIYZIHGNSA-N 0 0 226.707 3.381 50 30 BGEARN N#Cc1ccccc1C(Cl)(Cl)Cl ZINC000000157936 187638198 /nfs/dbraw/zinc/63/81/98/187638198.db2.gz GBKJYWAWSNXSIQ-UHFFFAOYSA-N 0 0 220.486 3.385 50 30 BGEARN c1ccc2c(c1)c1ccccc1n2C[C@H]1CO1 ZINC000000158007 383835820 /nfs/dbraw/zinc/83/58/20/383835820.db2.gz VAJIZAPXBKMPRO-NSHDSACASA-N 0 0 223.275 3.193 50 30 BGEARN Cc1cc(C)c(C#N)c(SC(C)C)n1 ZINC000000159082 383827115 /nfs/dbraw/zinc/82/71/15/383827115.db2.gz OZUKTYNGPFHICY-UHFFFAOYSA-N 0 0 206.314 3.071 50 30 BGEARN CC(=O)/C=C/c1ccc(C(F)(F)F)cc1 ZINC000000159657 188272725 /nfs/dbraw/zinc/27/27/25/188272725.db2.gz PHVQEHOBDSECPV-NSCUHMNNSA-N 0 0 214.186 3.308 50 30 BGEARN CC(=O)/C=C/c1cccc(C(F)(F)F)c1 ZINC000000159694 187925159 /nfs/dbraw/zinc/92/51/59/187925159.db2.gz WIFIQCQDQCBMCM-AATRIKPKSA-N 0 0 214.186 3.308 50 30 BGEARN CC(=O)c1ccc(C#Cc2ccccc2)s1 ZINC000000161411 355892729 /nfs/dbraw/zinc/89/27/29/355892729.db2.gz MMCZOOKZNQOGDV-UHFFFAOYSA-N 0 0 226.300 3.351 50 30 BGEARN O/N=C/c1sccc1Oc1ccccc1 ZINC000000161487 181826270 /nfs/dbraw/zinc/82/62/70/181826270.db2.gz ILHMQLOQEDQAAU-XYOKQWHBSA-N 0 0 219.265 3.349 50 30 BGEARN Cc1ccc(CC(=O)c2cccc(C#N)c2)cc1 ZINC000000161866 344580923 /nfs/dbraw/zinc/58/09/23/344580923.db2.gz YFRJIOUAHUUOHB-UHFFFAOYSA-N 0 0 235.286 3.292 50 30 BGEARN N#Cc1c(Cl)nc(Cl)cc1C(F)(F)F ZINC000000163194 181072744 /nfs/dbraw/zinc/07/27/44/181072744.db2.gz WRXXBTBGBXYHSG-UHFFFAOYSA-N 0 0 240.999 3.279 50 30 BGEARN N#Cc1ccc(-c2ccc(Cl)cc2[N+](=O)[O-])o1 ZINC000000163259 181095450 /nfs/dbraw/zinc/09/54/50/181095450.db2.gz SRFRRLAMARNHMK-UHFFFAOYSA-N 0 0 248.625 3.380 50 30 BGEARN O=C(/C=C/c1ccc(Cl)cc1)[C@]12CCC[C@H]1O2 ZINC000000163752 181836902 /nfs/dbraw/zinc/83/69/02/181836902.db2.gz HBAJHGLMERDARC-QLNSKBQOSA-N 0 0 248.709 3.244 50 30 BGEARN N#Cc1ccc(C(F)(F)F)cc1Cl ZINC000000165075 566334763 /nfs/dbraw/zinc/33/47/63/566334763.db2.gz GEHMLBFNZKJDQM-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 in-vitro BGEARN N#Cc1c(Cl)nsc1-c1cccc(F)c1 ZINC000000165288 181073766 /nfs/dbraw/zinc/07/37/66/181073766.db2.gz AORMCPNVGQGESG-UHFFFAOYSA-N 0 0 238.674 3.474 50 30 BGEARN N#Cc1sccc1COc1ccc(C=O)cc1 ZINC000000165319 181178654 /nfs/dbraw/zinc/17/86/54/181178654.db2.gz REEBWSYYNPPSKV-UHFFFAOYSA-N 0 0 243.287 3.011 50 30 BGEARN N#Cc1ccccc1[C@H](C#N)c1ccccc1 ZINC000000165349 322808948 /nfs/dbraw/zinc/80/89/48/322808948.db2.gz FVQZELZNBUVEQG-OAHLLOKOSA-N 0 0 218.259 3.214 50 30 BGEARN N#Cc1ccc(-c2ccccc2)nc1Cl ZINC000000166269 181095386 /nfs/dbraw/zinc/09/53/86/181095386.db2.gz NROZOMIVAHCNED-UHFFFAOYSA-N 0 0 214.655 3.274 50 30 BGEARN N#Cc1ccc(-c2ccc(F)cc2)nc1Cl ZINC000000166271 181094730 /nfs/dbraw/zinc/09/47/30/181094730.db2.gz VJYNNRPTVYPCCS-UHFFFAOYSA-N 0 0 232.645 3.413 50 30 in-vitro BGEARN N#Cc1ccc(Sc2ccccc2)c(N)c1 ZINC000000166289 388608236 /nfs/dbraw/zinc/60/82/36/388608236.db2.gz JZJNVBOMYDXLIY-UHFFFAOYSA-N 0 0 226.304 3.292 50 30 BGEARN N#Cc1cc(Cl)nc(Sc2ccccn2)c1 ZINC000000166641 181086798 /nfs/dbraw/zinc/08/67/98/181086798.db2.gz PMABHPFSDKTYNT-UHFFFAOYSA-N 0 0 247.710 3.153 50 30 BGEARN Cc1c(C#N)c(Cl)nc2ccccc12 ZINC000000166868 177555976 /nfs/dbraw/zinc/55/59/76/177555976.db2.gz UTBTZPFJZNOSLP-UHFFFAOYSA-N 0 0 202.644 3.068 50 30 BGEARN FC(F)(F)Oc1ccc(CS)cc1 ZINC000000167141 383839201 /nfs/dbraw/zinc/83/92/01/383839201.db2.gz VWLQXXSOXQNHJM-UHFFFAOYSA-N 0 0 208.204 3.015 50 30 BGEARN N#CCc1ccc(C(=O)c2ccccc2F)s1 ZINC000000167346 187582901 /nfs/dbraw/zinc/58/29/01/187582901.db2.gz RLRKKMNSIAYGNS-UHFFFAOYSA-N 0 0 245.278 3.184 50 30 BGEARN N#CCc1ccc(C(=O)c2ccccc2)s1 ZINC000000167348 383839386 /nfs/dbraw/zinc/83/93/86/383839386.db2.gz SHIYRKUDCJWDQI-UHFFFAOYSA-N 0 0 227.288 3.045 50 30 BGEARN COc1ccc(Oc2ccccc2C#N)cc1 ZINC000000167448 175173721 /nfs/dbraw/zinc/17/37/21/175173721.db2.gz POUCYJIZEHTDSO-UHFFFAOYSA-N 0 0 225.247 3.359 50 30 BGEARN N#Cc1c(F)cccc1[C@@H](C#N)c1cccs1 ZINC000000167588 181077022 /nfs/dbraw/zinc/07/70/22/181077022.db2.gz NXLQXFASJWXVQZ-LLVKDONJSA-N 0 0 242.278 3.414 50 30 BGEARN N#Cc1c(F)cccc1[C@H](C#N)c1cccs1 ZINC000000167590 181077734 /nfs/dbraw/zinc/07/77/34/181077734.db2.gz NXLQXFASJWXVQZ-NSHDSACASA-N 0 0 242.278 3.414 50 30 BGEARN CC(C)(C=O)Sc1ccc(Cl)cc1 ZINC000000167620 383839249 /nfs/dbraw/zinc/83/92/49/383839249.db2.gz ATFFNOSBGHNMPY-UHFFFAOYSA-N 0 0 214.717 3.410 50 30 BGEARN N#Cc1nccnc1Sc1ccc(Cl)cc1 ZINC000000168058 181175114 /nfs/dbraw/zinc/17/51/14/181175114.db2.gz UQBRLOPXSHPRLS-UHFFFAOYSA-N 0 0 247.710 3.153 50 30 BGEARN N#Cc1c(N)[nH]cc1-c1ccc2ccccc2c1 ZINC000000168345 181071755 /nfs/dbraw/zinc/07/17/55/181071755.db2.gz FUUAUIDSXJHFQP-UHFFFAOYSA-N 0 0 233.274 3.289 50 30 BGEARN N#Cc1ccccc1[C@@H](C#N)c1ccc(F)cc1 ZINC000000169015 187924538 /nfs/dbraw/zinc/92/45/38/187924538.db2.gz BRHKEEJUFXPRIJ-HNNXBMFYSA-N 0 0 236.249 3.353 50 30 BGEARN N#Cc1ccccc1[C@H](C#N)c1ccc(F)cc1 ZINC000000169017 187407544 /nfs/dbraw/zinc/40/75/44/187407544.db2.gz BRHKEEJUFXPRIJ-OAHLLOKOSA-N 0 0 236.249 3.353 50 30 BGEARN N#Cc1ccccc1Oc1ccccc1C=O ZINC000000169216 181150009 /nfs/dbraw/zinc/15/00/09/181150009.db2.gz WPJDNBMSANPKFI-UHFFFAOYSA-N 0 0 223.231 3.163 50 30 BGEARN N#Cc1cc(-c2ccccc2)cnc1Cl ZINC000000169455 181080801 /nfs/dbraw/zinc/08/08/01/181080801.db2.gz DBOYDCQWVLJOJG-UHFFFAOYSA-N 0 0 214.655 3.274 50 30 BGEARN N#Cc1c(F)cccc1[C@H](C#N)c1ccccc1 ZINC000000169613 181076890 /nfs/dbraw/zinc/07/68/90/181076890.db2.gz BFRVFSABWCMXEP-CYBMUJFWSA-N 0 0 236.249 3.353 50 30 BGEARN N#Cc1c(F)cccc1[C@@H](C#N)c1ccccc1 ZINC000000169614 181076903 /nfs/dbraw/zinc/07/69/03/181076903.db2.gz BFRVFSABWCMXEP-ZDUSSCGKSA-N 0 0 236.249 3.353 50 30 BGEARN N#C[C@H](c1ccccc1)c1cccc(Cl)n1 ZINC000000169620 383838643 /nfs/dbraw/zinc/83/86/43/383838643.db2.gz GETLPXGITMSNKU-LLVKDONJSA-N 0 0 228.682 3.390 50 30 BGEARN N#C[C@@H](c1ccccc1)c1cccc(Cl)n1 ZINC000000169622 383838453 /nfs/dbraw/zinc/83/84/53/383838453.db2.gz GETLPXGITMSNKU-NSHDSACASA-N 0 0 228.682 3.390 50 30 BGEARN N#CC(C#N)Cc1ccc(Cl)cc1Cl ZINC000000169680 342678948 /nfs/dbraw/zinc/67/89/48/342678948.db2.gz XBROKFPGLALJQE-UHFFFAOYSA-N 0 0 225.078 3.199 50 30 BGEARN Cc1ccc(C)n1-c1ccc(CC(C#N)C#N)cc1 ZINC000000169839 178509842 /nfs/dbraw/zinc/50/98/42/178509842.db2.gz ZDIJYPVWFJHUBA-UHFFFAOYSA-N 0 0 249.317 3.300 50 30 BGEARN Cc1ccc([C@@H](C#N)c2ccc(Cl)nn2)cc1 ZINC000000169881 383839195 /nfs/dbraw/zinc/83/91/95/383839195.db2.gz BSXPVUKZVCIWHG-LLVKDONJSA-N 0 0 243.697 3.094 50 30 BGEARN Cc1ccc([C@H](C#N)c2ccc(Cl)nn2)cc1 ZINC000000169883 383838095 /nfs/dbraw/zinc/83/80/95/383838095.db2.gz BSXPVUKZVCIWHG-NSHDSACASA-N 0 0 243.697 3.094 50 30 BGEARN Cc1cccc([C@@H](C#N)c2ccc(Cl)nn2)c1 ZINC000000169884 179178423 /nfs/dbraw/zinc/17/84/23/179178423.db2.gz CTRXOKALOFTXKD-LLVKDONJSA-N 0 0 243.697 3.094 50 30 BGEARN Cc1cccc([C@H](C#N)c2ccc(Cl)nn2)c1 ZINC000000169885 179191847 /nfs/dbraw/zinc/19/18/47/179191847.db2.gz CTRXOKALOFTXKD-NSHDSACASA-N 0 0 243.697 3.094 50 30 BGEARN N#Cc1c(Cl)nccc1-c1ccccc1 ZINC000000170256 181071559 /nfs/dbraw/zinc/07/15/59/181071559.db2.gz GYTQTBOCDGGMRW-UHFFFAOYSA-N 0 0 214.655 3.274 50 30 BGEARN COC(=O)c1ccc(-c2ccc(C#N)cc2)cc1 ZINC000000170395 385382519 /nfs/dbraw/zinc/38/25/19/385382519.db2.gz FIYLQUDLOIWNDL-UHFFFAOYSA-N 0 0 237.258 3.012 50 30 BGEARN C(#Cc1ccc(-c2cc[nH]n2)cc1)c1ccccc1 ZINC000000170709 166226243 /nfs/dbraw/zinc/22/62/43/166226243.db2.gz GDKZOCUBOSPEKS-UHFFFAOYSA-N 0 0 244.297 3.477 50 30 BGEARN C/C(=N\O)c1ccc(C#Cc2ccccc2)s1 ZINC000000170868 383839506 /nfs/dbraw/zinc/83/95/06/383839506.db2.gz RMSWIHFORLUOIJ-RVDMUPIBSA-N 0 0 241.315 3.346 50 30 BGEARN Cc1c2ccccc2sc1C(=O)/C=C/N(C)C ZINC000000172329 350318483 /nfs/dbraw/zinc/31/84/83/350318483.db2.gz ZFFAAAKRXFISSW-CMDGGOBGSA-N 0 0 245.347 3.468 50 30 BGEARN CC(C)=C(/C(C)=N/O)c1ccc(N(C)C)cc1 ZINC000000173650 188272264 /nfs/dbraw/zinc/27/22/64/188272264.db2.gz FFOHOHYVNBXNPE-RVDMUPIBSA-N 0 0 232.327 3.396 50 30 BGEARN Cc1ccc(C=C2C(=O)c3ccccc3C2=O)cc1 ZINC000000174809 350319086 /nfs/dbraw/zinc/31/90/86/350319086.db2.gz VLNJIQPXUHMJHQ-UHFFFAOYSA-N 0 0 248.281 3.458 50 30 BGEARN Cc1cc(/C=N/O)c(C)n1-c1ccc(C)cc1 ZINC000000176954 178345175 /nfs/dbraw/zinc/34/51/75/178345175.db2.gz HXRVGYYXEKEGCH-OQLLNIDSSA-N 0 0 228.295 3.211 50 30 BGEARN Cc1ccc2[nH]c3c(c2c1)CCC[C@@H]3C#N ZINC000000178920 346401686 /nfs/dbraw/zinc/40/16/86/346401686.db2.gz CCHYQSQTTQJHNS-SNVBAGLBSA-N 0 0 210.280 3.420 50 30 BGEARN Cc1ccc2[nH]c3c(c2c1)CCC[C@H]3C#N ZINC000000178921 178935603 /nfs/dbraw/zinc/93/56/03/178935603.db2.gz CCHYQSQTTQJHNS-JTQLQIEISA-N 0 0 210.280 3.420 50 30 BGEARN Cc1ccc2c(c1)c1c(n2C)[C@@H](C#N)CCC1 ZINC000000178926 344600104 /nfs/dbraw/zinc/60/01/04/344600104.db2.gz DVGHERPFFLJUQO-LLVKDONJSA-N 0 0 224.307 3.430 50 30 BGEARN Cc1ccc2c(c1)c1c(n2C)[C@H](C#N)CCC1 ZINC000000178927 178959134 /nfs/dbraw/zinc/95/91/34/178959134.db2.gz DVGHERPFFLJUQO-NSHDSACASA-N 0 0 224.307 3.430 50 30 BGEARN CCSc1nsc(SCC)c1C#N ZINC000000180349 170658454 /nfs/dbraw/zinc/65/84/54/170658454.db2.gz FOOCZCXVGQZTTN-UHFFFAOYSA-N 0 0 230.383 3.239 50 30 BGEARN C=CC[C@H]1Nc2ccccc2N[C@@H]1CC=C ZINC000000182678 355892629 /nfs/dbraw/zinc/89/26/29/355892629.db2.gz MLKXLUABNFQTNB-VXGBXAGGSA-N 0 0 214.312 3.413 50 30 BGEARN C=CC[C@@H]1Nc2ccccc2N[C@H]1CC=C ZINC000000182681 191942752 /nfs/dbraw/zinc/94/27/52/191942752.db2.gz MLKXLUABNFQTNB-RYUDHWBXSA-N 0 0 214.312 3.413 50 30 BGEARN C=C1C[C@H](C)O[C@H](c2ccccc2O)C1 ZINC000000184036 187811556 /nfs/dbraw/zinc/81/15/56/187811556.db2.gz OXEQMFZIMUHRTD-GWCFXTLKSA-N 0 0 204.269 3.188 50 30 BGEARN C=C1C[C@@H](C)O[C@H](c2ccccc2O)C1 ZINC000000184038 191108685 /nfs/dbraw/zinc/10/86/85/191108685.db2.gz OXEQMFZIMUHRTD-MFKMUULPSA-N 0 0 204.269 3.188 50 30 BGEARN C=C1C[C@H](c2ccccc2O)O[C@@H](C)C1 ZINC000000184042 191108497 /nfs/dbraw/zinc/10/84/97/191108497.db2.gz OXEQMFZIMUHRTD-GXFFZTMASA-N 0 0 204.269 3.188 50 30 BGEARN C=C1C[C@@H](C)O[C@@H](c2ccccc2O)C1 ZINC000000184048 191108671 /nfs/dbraw/zinc/10/86/71/191108671.db2.gz OXEQMFZIMUHRTD-ZWNOBZJWSA-N 0 0 204.269 3.188 50 30 BGEARN N#Cc1cc(-c2ccccc2)nn1-c1ccccc1 ZINC000000186748 181080540 /nfs/dbraw/zinc/08/05/40/181080540.db2.gz DZSZJGUENGYDGV-UHFFFAOYSA-N 0 0 245.285 3.411 50 30 BGEARN C=CCn1cnc2cccc3cccc1c32 ZINC000000186910 191942872 /nfs/dbraw/zinc/94/28/72/191942872.db2.gz NHMWNTMJLVNEEJ-UHFFFAOYSA-N 0 0 208.264 3.376 50 30 BGEARN Cc1ccc2c(c1)c1c(n2C)/C(=N/O)CCC1 ZINC000000188465 343268819 /nfs/dbraw/zinc/26/88/19/343268819.db2.gz USFUSUYDNSPBCQ-NTCAYCPXSA-N 0 0 228.295 3.001 50 30 BGEARN Cc1c(C#N)c(N)sc1-c1ccccc1 ZINC000000190705 187301048 /nfs/dbraw/zinc/30/10/48/187301048.db2.gz ALTJGNDYZQYJSC-UHFFFAOYSA-N 0 0 214.293 3.177 50 30 BGEARN CC1(C)CC(=O)C=C(Nc2cccc(O)c2)C1 ZINC000000196621 386717702 /nfs/dbraw/zinc/71/77/02/386717702.db2.gz IJNNTWLTTFJSLW-UHFFFAOYSA-N 0 0 231.295 3.077 50 30 BGEARN CSc1nccc(Nc2ccccc2)c1C#N ZINC000000198131 388609876 /nfs/dbraw/zinc/60/98/76/388609876.db2.gz HUYFPEVZNOMRGY-UHFFFAOYSA-N 0 0 241.319 3.419 50 30 BGEARN Cc1cc(C)c(C#N)c(Nc2ccccc2)n1 ZINC000000198372 383896934 /nfs/dbraw/zinc/89/69/34/383896934.db2.gz JODKEDWWXCDCKD-UHFFFAOYSA-N 0 0 223.279 3.314 50 30 BGEARN CSC1=N/C(=C\c2ccccc2C)C(=O)S1 ZINC000000199170 346402120 /nfs/dbraw/zinc/40/21/20/346402120.db2.gz DBAXXEARRKRTJB-YFHOEESVSA-N 0 0 249.360 3.328 50 30 BGEARN Fc1ccc(C#Cc2ccc(F)cc2)cc1 ZINC000000202632 518195997 /nfs/dbraw/zinc/19/59/97/518195997.db2.gz HFFUXLCRPYMGFM-UHFFFAOYSA-N 0 0 214.214 3.365 50 30 BGEARN C=CCn1c2ccccc2nc1-c1ccc(N)cc1 ZINC000000203382 344637905 /nfs/dbraw/zinc/63/79/05/344637905.db2.gz MTCODPVHMGBXRD-UHFFFAOYSA-N 0 0 249.317 3.472 50 30 BGEARN CC/C(=N/O)c1c(C)[nH]c2ccccc21 ZINC000000204568 383901053 /nfs/dbraw/zinc/90/10/53/383901053.db2.gz RTOSSYARRAUOLJ-UVTDQMKNSA-N 0 0 202.257 3.065 50 30 BGEARN N#C[C@H]1C(=O)c2ccccc2CC12CCCC2 ZINC000000207053 181067691 /nfs/dbraw/zinc/06/76/91/181067691.db2.gz ACXBTIAOZQVLNL-ZDUSSCGKSA-N 0 0 225.291 3.126 50 30 BGEARN N#C[C@@H]1C(=O)c2ccccc2CC12CCCC2 ZINC000000207055 187244217 /nfs/dbraw/zinc/24/42/17/187244217.db2.gz ACXBTIAOZQVLNL-CYBMUJFWSA-N 0 0 225.291 3.126 50 30 BGEARN C[C@@H](c1ccccc1)N1CCC(=O)C2=C1CCC2 ZINC000000208229 176020539 /nfs/dbraw/zinc/02/05/39/176020539.db2.gz MWIRMWIAURTTNX-LBPRGKRZSA-N 0 0 241.334 3.460 50 30 BGEARN C[C@H](c1ccccc1)N1CCC(=O)C2=C1CCC2 ZINC000000208233 177039494 /nfs/dbraw/zinc/03/94/94/177039494.db2.gz MWIRMWIAURTTNX-GFCCVEGCSA-N 0 0 241.334 3.460 50 30 BGEARN CC(C)(O)C(=O)/C=C/c1cccc2ccccc12 ZINC000000208965 187638728 /nfs/dbraw/zinc/63/87/28/187638728.db2.gz WUTWRIGLGRQGBU-ZHACJKMWSA-N 0 0 240.302 3.193 50 30 BGEARN C=C(C)C[N@@H+](CC)Cc1cc(Cl)ccc1O ZINC000000214366 587543402 /nfs/dbraw/zinc/54/34/02/587543402.db2.gz LBYYIYJRUNEUBL-UHFFFAOYSA-N 0 0 239.746 3.444 50 30 BGEARN Cn1cccc1/C=C1\CCc2ccccc2C1=O ZINC000000214583 345721544 /nfs/dbraw/zinc/72/15/44/345721544.db2.gz FNGQKPUCMMQDJX-ACCUITESSA-N 0 0 237.302 3.238 50 30 BGEARN Oc1ccc(C=Nc2ccc3[nH]cnc3c2)cc1 ZINC000000218579 183267383 /nfs/dbraw/zinc/26/73/83/183267383.db2.gz XNLAEMABLHILHH-OVCLIPMQSA-N 0 0 237.262 3.019 50 30 BGEARN Cc1ccc(O)c(/C=N/c2c(C)cccc2O)c1 ZINC000000224265 178783631 /nfs/dbraw/zinc/78/36/31/178783631.db2.gz OFXVNCJKWYLBNQ-CXUHLZMHSA-N 0 0 241.290 3.465 50 30 BGEARN Cc1cccc(O)c1/N=C/c1ccccc1O ZINC000000224269 179161225 /nfs/dbraw/zinc/16/12/25/179161225.db2.gz NFFVZACQSMXEGW-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN Cc1ccc(O)c(/N=C/c2cccc(F)c2O)c1 ZINC000000225280 344648129 /nfs/dbraw/zinc/64/81/29/344648129.db2.gz UTIOWRDENLGOAI-LZYBPNLTSA-N 0 0 245.253 3.296 50 30 BGEARN Cc1ccccc1/N=C/c1ccc(O)cc1 ZINC000000225739 179244851 /nfs/dbraw/zinc/24/48/51/179244851.db2.gz HFXMDIDYYYEVHP-XNTDXEJSSA-N 0 0 211.264 3.451 50 30 BGEARN COc1ccc(/C=N/c2ccco2)cc1 ZINC000000225842 175049006 /nfs/dbraw/zinc/04/90/06/175049006.db2.gz DWJAMSOSENJANC-UKTHLTGXSA-N 0 0 201.225 3.039 50 30 BGEARN Cc1ccc(NC(=O)c2ccc(C#N)cc2)cc1 ZINC000000233203 178751538 /nfs/dbraw/zinc/75/15/38/178751538.db2.gz NWSPEKLGHUDDMP-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN COc1cc(C)c(/C=C/C(C)=O)c(C)c1C ZINC000000235432 342680940 /nfs/dbraw/zinc/68/09/40/342680940.db2.gz NMRRLIHKRCVLLQ-VOTSOKGWSA-N 0 0 218.296 3.223 50 30 BGEARN Cc1nc2cc(C#N)ccc2n1-c1ccccc1 ZINC000000236076 180075668 /nfs/dbraw/zinc/07/56/68/180075668.db2.gz KMNQFPMSZAJXGL-UHFFFAOYSA-N 0 0 233.274 3.206 50 30 BGEARN CC(C)=NOC(=O)Nc1ccc(Cl)cc1 ZINC000000236183 346403198 /nfs/dbraw/zinc/40/31/98/346403198.db2.gz BPIZNAFVAYSYMY-UHFFFAOYSA-N 0 0 226.663 3.284 50 30 BGEARN C=CC1OCC2(CO1)[C@H](C)C=C(C)C[C@@H]2C ZINC000000238608 383966873 /nfs/dbraw/zinc/96/68/73/383966873.db2.gz ZVPWCBCLANWHRI-KBHBFKLGSA-N 0 0 222.328 3.154 50 30 BGEARN C=CC1OCC2(CO1)[C@H](C)C=C(C)C[C@H]2C ZINC000000238609 383966351 /nfs/dbraw/zinc/96/63/51/383966351.db2.gz ZVPWCBCLANWHRI-IWMBGFJWSA-N 0 0 222.328 3.154 50 30 BGEARN C=CC1OCC2(CO1)[C@@H](C)C=C(C)C[C@@H]2C ZINC000000238610 344655217 /nfs/dbraw/zinc/65/52/17/344655217.db2.gz ZVPWCBCLANWHRI-FEPKRQSRSA-N 0 0 222.328 3.154 50 30 BGEARN C=CC1OCC2(CO1)[C@H](C)CC(C)=C[C@@H]2C ZINC000000238611 344655327 /nfs/dbraw/zinc/65/53/27/344655327.db2.gz ZVPWCBCLANWHRI-MRFVTOPCSA-N 0 0 222.328 3.154 50 30 BGEARN Cc1sc(N=NC(C)C)nc1-c1ccccc1 ZINC000000238688 188272102 /nfs/dbraw/zinc/27/21/02/188272102.db2.gz PHNPJMNJTLYYAU-UHFFFAOYSA-N 0 0 245.351 3.348 50 30 BGEARN O=C1CCCC2=C1Sc1ccccc1N2 ZINC000000239357 342680982 /nfs/dbraw/zinc/68/09/82/342680982.db2.gz KOBHMYVVCCJHNM-UHFFFAOYSA-N 0 0 217.293 3.169 50 30 BGEARN N#Cc1ccc(NC(=O)/C=C/c2ccccc2)cc1 ZINC000000241553 181117393 /nfs/dbraw/zinc/11/73/93/181117393.db2.gz QIDMBBDCFYNSEE-DHZHZOJOSA-N 0 0 248.285 3.210 50 30 BGEARN CC(C)(C)C1=CC(=NO)C=C(C(C)(C)C)C1=O ZINC000000241865 342681109 /nfs/dbraw/zinc/68/11/09/342681109.db2.gz FXYZTGVHLFVVNN-UHFFFAOYSA-N 0 0 235.327 3.344 50 30 BGEARN CCCC(=O)Nc1sc2c(c1C#N)CCCC2 ZINC000000241990 344658047 /nfs/dbraw/zinc/65/80/47/344658047.db2.gz KLLJJRPAXNCRMB-UHFFFAOYSA-N 0 0 248.351 3.237 50 30 BGEARN Cc1nc(C#N)nc(Oc2ccccc2)c1Cl ZINC000000242609 344657633 /nfs/dbraw/zinc/65/76/33/344657633.db2.gz ADUBWAMYGOOAED-UHFFFAOYSA-N 0 0 245.669 3.102 50 30 BGEARN CC1(C)C[C@](CC#N)(c2ccccc2)CCO1 ZINC000000244167 322809196 /nfs/dbraw/zinc/80/91/96/322809196.db2.gz MTJBXSFLKBXROG-OAHLLOKOSA-N 0 0 229.323 3.427 50 30 BGEARN CC1(C)C[C@@](CC#N)(c2ccccc2)CCO1 ZINC000000244171 167991395 /nfs/dbraw/zinc/99/13/95/167991395.db2.gz MTJBXSFLKBXROG-HNNXBMFYSA-N 0 0 229.323 3.427 50 30 BGEARN Cc1ccc(/C=N/C[C@H](O)c2ccccc2)cc1 ZINC000000244662 178357861 /nfs/dbraw/zinc/35/78/61/178357861.db2.gz VALXARUKZDDWTJ-KTZOAPACSA-N 0 0 239.318 3.148 50 30 BGEARN Cc1ccc(/C=N/C[C@@H](O)c2ccccc2)cc1 ZINC000000244665 178358230 /nfs/dbraw/zinc/35/82/30/178358230.db2.gz VALXARUKZDDWTJ-PCJMVEANSA-N 0 0 239.318 3.148 50 30 BGEARN O=[N+]([O-])c1cccc(/N=C/c2ccccc2F)c1 ZINC000000244776 344658626 /nfs/dbraw/zinc/65/86/26/344658626.db2.gz WGMCZMRMOPJBBD-OQLLNIDSSA-N 0 0 244.225 3.485 50 30 BGEARN Oc1ccc(/N=C/c2ccccc2F)cc1 ZINC000000244779 183267402 /nfs/dbraw/zinc/26/74/02/183267402.db2.gz SARCWNKZCKUGPM-OQLLNIDSSA-N 0 0 215.227 3.282 50 30 BGEARN CCCC1COC(c2ccc(C#N)cc2)OC1 ZINC000000246010 369373245 /nfs/dbraw/zinc/37/32/45/369373245.db2.gz GQPFCPRCGONDNN-UHFFFAOYSA-N 0 0 231.295 3.020 50 30 BGEARN CC(=O)c1ccc(N=Cc2cccc(O)c2)cc1 ZINC000000247921 188099798 /nfs/dbraw/zinc/09/97/98/188099798.db2.gz ZJJRWJRLIRSHGC-MHWRWJLKSA-N 0 0 239.274 3.345 50 30 BGEARN CC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1 ZINC000000247925 342681486 /nfs/dbraw/zinc/68/14/86/342681486.db2.gz DDDJQYLRJRJTTP-MHWRWJLKSA-N 0 0 239.274 3.345 50 30 BGEARN CC(=O)Nc1ccc(/N=C/c2ccc(C)o2)cc1 ZINC000000250880 188272332 /nfs/dbraw/zinc/27/23/32/188272332.db2.gz FIJZBJOVESATID-OQLLNIDSSA-N 0 0 242.278 3.297 50 30 BGEARN N#Cc1ccccc1NCc1ccccc1 ZINC000000254391 181149494 /nfs/dbraw/zinc/14/94/94/181149494.db2.gz JNNJQGFCEMZAQR-UHFFFAOYSA-N 0 0 208.264 3.170 50 30 BGEARN CC(C)(C)C(=O)/C=C/c1ccc([N+](=O)[O-])cc1 ZINC000000256774 383847638 /nfs/dbraw/zinc/84/76/38/383847638.db2.gz UILQQNPNRHEZAP-RMKNXTFCSA-N 0 0 233.267 3.223 50 30 BGEARN O=C(/C=C/c1ccc(Cl)cc1)C1CC1 ZINC000000258182 181836955 /nfs/dbraw/zinc/83/69/55/181836955.db2.gz BXDPMTXEUUHWEK-FPYGCLRLSA-N 0 0 206.672 3.332 50 30 BGEARN Cc1ccc(C)c(Cn2cccc2C#N)c1 ZINC000000259681 388611852 /nfs/dbraw/zinc/61/18/52/388611852.db2.gz LEHHYHMCTOBOSQ-UHFFFAOYSA-N 0 0 210.280 3.025 50 30 BGEARN N#Cc1cccn1Cc1ccccc1Cl ZINC000000259917 181151297 /nfs/dbraw/zinc/15/12/97/181151297.db2.gz ALLWJFJGIGYZKA-UHFFFAOYSA-N 0 0 216.671 3.061 50 30 BGEARN COc1ccc(O)c(/C=N/c2ccccc2F)c1 ZINC000000259932 344663707 /nfs/dbraw/zinc/66/37/07/344663707.db2.gz XXHJVDYSKYOSBX-CXUHLZMHSA-N 0 0 245.253 3.291 50 30 BGEARN N#Cc1c(N)oc(-c2ccoc2)c1-c1ccco1 ZINC000000260431 181078313 /nfs/dbraw/zinc/07/83/13/181078313.db2.gz VIGZRBKUIWAODQ-UHFFFAOYSA-N 0 0 240.218 3.253 50 30 BGEARN Cc1cc(/C=N/O)c(C)n1-c1ccc(F)cc1 ZINC000000260792 342681630 /nfs/dbraw/zinc/68/16/30/342681630.db2.gz NIMXFPZJRRXARM-OVCLIPMQSA-N 0 0 232.258 3.041 50 30 BGEARN C=C(C)CNC(=S)Nc1c(C)cc(C)cc1C ZINC000000265750 355893457 /nfs/dbraw/zinc/89/34/57/355893457.db2.gz RFIHBDDFFLRPBE-UHFFFAOYSA-N 0 0 248.395 3.474 50 30 BGEARN CCN(CC)c1ccc(-c2cc(C#N)on2)cc1 ZINC000000266237 169803422 /nfs/dbraw/zinc/80/34/22/169803422.db2.gz IYRTWRIUPFWPDS-UHFFFAOYSA-N 0 0 241.294 3.059 50 30 BGEARN N#Cc1cc(-c2ccccc2C(F)(F)F)no1 ZINC000000266244 181081638 /nfs/dbraw/zinc/08/16/38/181081638.db2.gz VJVWMUHKCSKMAK-UHFFFAOYSA-N 0 0 238.168 3.232 50 30 BGEARN COc1ccc([C@@H]2CC(=O)C=C(C)C2)cc1 ZINC000000269356 175181839 /nfs/dbraw/zinc/18/18/39/175181839.db2.gz ISQOGQOFLOXIBS-LBPRGKRZSA-N 0 0 216.280 3.088 50 30 BGEARN COc1ccc([C@H]2CC(=O)C=C(C)C2)cc1 ZINC000000269358 188158056 /nfs/dbraw/zinc/15/80/56/188158056.db2.gz ISQOGQOFLOXIBS-GFCCVEGCSA-N 0 0 216.280 3.088 50 30 BGEARN N#CCc1ccc(NC(=O)c2ccccc2)cc1 ZINC000000269637 181048511 /nfs/dbraw/zinc/04/85/11/181048511.db2.gz INYQOIZENUYTRI-UHFFFAOYSA-N 0 0 236.274 3.005 50 30 BGEARN COc1ccc(/N=C/c2ccco2)cc1 ZINC000000270875 175049621 /nfs/dbraw/zinc/04/96/21/175049621.db2.gz WAWJOIUQEZYIAH-UKTHLTGXSA-N 0 0 201.225 3.039 50 30 BGEARN C[C@@]1(C#CCN2CCCCC2)CC1(Cl)Cl ZINC000000271017 343269454 /nfs/dbraw/zinc/26/94/54/343269454.db2.gz WJVSXBCSEJONTM-LLVKDONJSA-N 0 0 246.181 3.060 50 30 BGEARN O=[N+]([O-])c1cccc(/N=C/c2cccs2)c1 ZINC000000271475 356357114 /nfs/dbraw/zinc/35/71/14/356357114.db2.gz 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C/C(=N/OC(=O)[C@@H]1CC12CCC2)c1ccccc1 ZINC000000285777 343269257 /nfs/dbraw/zinc/26/92/57/343269257.db2.gz ZNOFGACZSQXECG-RERGGYADSA-N 0 0 243.306 3.144 50 30 BGEARN N#Cc1c(Cl)ncc2cc3ccccc3nc21 ZINC000000287057 181073785 /nfs/dbraw/zinc/07/37/85/181073785.db2.gz FDXPJUZQXQATBN-UHFFFAOYSA-N 0 0 239.665 3.308 50 30 BGEARN CN(C)c1ccc(/C=N/c2ccc(C#N)cc2)cc1 ZINC000000288335 384174318 /nfs/dbraw/zinc/17/43/18/384174318.db2.gz WADFRUHCCOUNGW-LDADJPATSA-N 0 0 249.317 3.375 50 30 BGEARN O=C(Nc1ccccc1)ON=C1CCCC1 ZINC000000289205 182377017 /nfs/dbraw/zinc/37/70/17/182377017.db2.gz LCKHLRANAFSULA-UHFFFAOYSA-N 0 0 218.256 3.165 50 30 BGEARN COc1ccc(NC(=O)ON=C2CCCC2)cc1 ZINC000000289206 343269189 /nfs/dbraw/zinc/26/91/89/343269189.db2.gz XIJIEPUMKJLTKL-UHFFFAOYSA-N 0 0 248.282 3.174 50 30 BGEARN O=C(Nc1ccccc1)O/N=C/c1ccccc1 ZINC000000289215 182376604 /nfs/dbraw/zinc/37/66/04/182376604.db2.gz IUWNWHQERLURIY-RVDMUPIBSA-N 0 0 240.262 3.269 50 30 BGEARN CC(C)(C)C(=O)/C=C/c1ccccc1O ZINC000000289307 383851850 /nfs/dbraw/zinc/85/18/50/383851850.db2.gz UILHBSJVUCZZMQ-CMDGGOBGSA-N 0 0 204.269 3.021 50 30 BGEARN O=C1C=C(c2ccccc2)C(=O)c2ccccc21 ZINC000000290868 342682419 /nfs/dbraw/zinc/68/24/19/342682419.db2.gz CIDYIYSNDAJNGX-UHFFFAOYSA-N 0 0 234.254 3.149 50 30 BGEARN Cc1ccc(/N=C/c2cccc(O)c2O)cc1 ZINC000000291996 178360281 /nfs/dbraw/zinc/36/02/81/178360281.db2.gz MVWQZWSRRZYUQN-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN CSc1nc(-c2ccccc2)ccc1C#N ZINC000000293496 369380027 /nfs/dbraw/zinc/38/00/27/369380027.db2.gz QCEMFLGUVGTNNS-UHFFFAOYSA-N 0 0 226.304 3.342 50 30 BGEARN Cc1cccc(/N=C/c2cccc(O)c2O)c1 ZINC000000294393 342682416 /nfs/dbraw/zinc/68/24/16/342682416.db2.gz SDUURLFBTNUAMY-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN CC1(C)CC(=O)C=C(NCCc2ccccc2)C1 ZINC000000294529 383851288 /nfs/dbraw/zinc/85/12/88/383851288.db2.gz VRAJSRAYCMHUJX-UHFFFAOYSA-N 0 0 243.350 3.092 50 30 BGEARN Cc1ccc(/C=N/c2ccc(O)cc2)o1 ZINC000000295227 187300354 /nfs/dbraw/zinc/30/03/54/187300354.db2.gz 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210.280 3.449 50 30 BGEARN N#Cc1ccc(N2CCCCCC2)c(F)c1 ZINC000000303001 181115712 /nfs/dbraw/zinc/11/57/12/181115712.db2.gz DVXHOMMCJBMOAV-UHFFFAOYSA-N 0 0 218.275 3.078 50 30 BGEARN C=CCc1c(O)c(CC)cc2c(C)cc(=O)oc21 ZINC000000303971 188225365 /nfs/dbraw/zinc/22/53/65/188225365.db2.gz YWKUKNJWDUCNMF-UHFFFAOYSA-N 0 0 244.290 3.098 50 30 BGEARN O=C(C=CNc1ccc(O)cc1)c1ccccc1 ZINC000000304780 181834730 /nfs/dbraw/zinc/83/47/30/181834730.db2.gz WSALFVRFYUVRCX-ZHACJKMWSA-N 0 0 239.274 3.201 50 30 BGEARN N#Cc1cc(C#N)cc(Oc2ccc(F)cc2)c1 ZINC000000305608 343269535 /nfs/dbraw/zinc/26/95/35/343269535.db2.gz NUTAWHYCKQTVTO-UHFFFAOYSA-N 0 0 238.221 3.361 50 30 BGEARN N#Cc1ccccc1-c1ccc(/C=C/[N+](=O)[O-])o1 ZINC000000306801 181144280 /nfs/dbraw/zinc/14/42/80/181144280.db2.gz OXMHHJWSOCCTNL-BQYQJAHWSA-N 0 0 240.218 3.066 50 30 BGEARN Cc1ccc(CNC2=CC(=O)CC(C)(C)C2)cc1 ZINC000000313741 178602056 /nfs/dbraw/zinc/60/20/56/178602056.db2.gz YOLUKRFOGUTOCB-UHFFFAOYSA-N 0 0 243.350 3.358 50 30 BGEARN N#Cc1ccc(NC(=O)CC2CCCCC2)cc1 ZINC000000316336 181117387 /nfs/dbraw/zinc/11/73/87/181117387.db2.gz GZOZOMNVFJXHRY-UHFFFAOYSA-N 0 0 242.322 3.467 50 30 BGEARN COc1ccccc1[C@@H](CC#N)c1ccco1 ZINC000000316732 175345572 /nfs/dbraw/zinc/34/55/72/175345572.db2.gz PQJUKRZKZIYOOZ-GFCCVEGCSA-N 0 0 227.263 3.334 50 30 BGEARN COc1ccccc1[C@H](CC#N)c1ccco1 ZINC000000316733 175353720 /nfs/dbraw/zinc/35/37/20/175353720.db2.gz PQJUKRZKZIYOOZ-LBPRGKRZSA-N 0 0 227.263 3.334 50 30 BGEARN Cc1ccc(C(=O)c2ccc(C#N)cc2)cc1 ZINC000000330259 385896406 /nfs/dbraw/zinc/89/64/06/385896406.db2.gz TZLPNFGBHSHCDP-UHFFFAOYSA-N 0 0 221.259 3.098 50 30 BGEARN Cc1cc(C)c(C#N)c(SC(C)(C)C)n1 ZINC000000332211 398290634 /nfs/dbraw/zinc/29/06/34/398290634.db2.gz HTHMAJRMJQIIJN-UHFFFAOYSA-N 0 0 220.341 3.461 50 30 BGEARN Cc1ccc(NC(=O)ON=C2CCCC2)cc1 ZINC000000334457 178740649 /nfs/dbraw/zinc/74/06/49/178740649.db2.gz HVOYKTIJNJWOGS-UHFFFAOYSA-N 0 0 232.283 3.474 50 30 BGEARN Cc1sc(NC(=O)c2ccco2)c(C#N)c1C ZINC000000334725 350084563 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/nfs/dbraw/zinc/27/04/08/178270408.db2.gz WHNJKXYUDAYBTI-UHFFFAOYSA-N 0 0 218.256 3.072 50 30 BGEARN CC1(C)C/C(=N/O)C(C)(C)c2ccccc21 ZINC000000346014 397914747 /nfs/dbraw/zinc/91/47/47/397914747.db2.gz CGWZZIXNNVIPEO-QINSGFPZSA-N 0 0 217.312 3.476 50 30 BGEARN C/C(CSc1c[nH]c2ccccc12)=N/O ZINC000000346404 188100041 /nfs/dbraw/zinc/10/00/41/188100041.db2.gz LDEVVJHAUMQEER-JYRVWZFOSA-N 0 0 220.297 3.110 50 30 BGEARN CC(C)(C)C(=O)[C@H]1O[C@@H]1c1ccc(Cl)cc1 ZINC000000347861 344715844 /nfs/dbraw/zinc/71/58/44/344715844.db2.gz SWVNSDLIZQFPPN-MNOVXSKESA-N 0 0 238.714 3.395 50 30 BGEARN CC(C)(C)C(=O)[C@@H]1O[C@H]1c1ccc(Cl)cc1 ZINC000000347862 344715794 /nfs/dbraw/zinc/71/57/94/344715794.db2.gz SWVNSDLIZQFPPN-WDEREUQCSA-N 0 0 238.714 3.395 50 30 BGEARN CC(C)(C)C(=O)[C@H]1O[C@H]1c1ccc(Cl)cc1 ZINC000000347864 344715833 /nfs/dbraw/zinc/71/58/33/344715833.db2.gz SWVNSDLIZQFPPN-QWRGUYRKSA-N 0 0 238.714 3.395 50 30 BGEARN Cc1nc2ccccc2n1/N=C/c1ccccc1 ZINC000000348761 180101811 /nfs/dbraw/zinc/10/18/11/180101811.db2.gz ATAPAKSFUICHFL-LFIBNONCSA-N 0 0 235.290 3.227 50 30 BGEARN C=CCn1c2ccccc2nc1C(C)C ZINC000000351175 355895334 /nfs/dbraw/zinc/89/53/34/355895334.db2.gz PAHIHSOPHLVJJC-UHFFFAOYSA-N 0 0 200.285 3.346 50 30 BGEARN C(=N/C1=NN(c2ccccc2)CC1)\c1ccccc1 ZINC000000353587 166229888 /nfs/dbraw/zinc/22/98/88/166229888.db2.gz UDYKAVIZNPTVDK-GHRIWEEISA-N 0 0 249.317 3.329 50 30 BGEARN N#Cc1ccc(Oc2ccc(F)cc2)cc1C#N ZINC000000353621 187583248 /nfs/dbraw/zinc/58/32/48/187583248.db2.gz ZMLVWUYEVLVTDT-UHFFFAOYSA-N 0 0 238.221 3.361 50 30 BGEARN COc1ccc(/C=C2\CCCCC2=O)cc1 ZINC000000354779 175047920 /nfs/dbraw/zinc/04/79/20/175047920.db2.gz JURVLOCWPWGFIG-ZRDIBKRKSA-N 0 0 216.280 3.222 50 30 BGEARN CCc1c(C)sc(NC(=O)C2CCC2)c1C#N ZINC000000355950 358730949 /nfs/dbraw/zinc/73/09/49/358730949.db2.gz QZGGZHGBLDJDNA-UHFFFAOYSA-N 0 0 248.351 3.229 50 30 BGEARN N#Cc1ccc(/C=N/c2ccccc2O)cc1 ZINC000000357323 342684702 /nfs/dbraw/zinc/68/47/02/342684702.db2.gz LPHXWDWZTUCWNT-MHWRWJLKSA-N 0 0 222.247 3.014 50 30 BGEARN Cc1ccc(C(=O)Nc2cccc(C#N)c2)cc1 ZINC000000357343 388616305 /nfs/dbraw/zinc/61/63/05/388616305.db2.gz APLNBJAGAGBBDA-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN Cn1c2ccccc2nc1-c1ccc(C#N)cc1 ZINC000000367002 344731794 /nfs/dbraw/zinc/73/17/94/344731794.db2.gz NYNSLFPABIJESI-UHFFFAOYSA-N 0 0 233.274 3.112 50 30 BGEARN ON=C1CC2CC(=NO)CC(C1)c1ccccc12 ZINC000000367077 322809567 /nfs/dbraw/zinc/80/95/67/322809567.db2.gz MJTZOZUWMQPVCE-UHFFFAOYSA-N 0 0 244.294 3.102 50 30 BGEARN CCC(=O)/C=C\n1c2ccccc2oc1=S ZINC000000368445 168196935 /nfs/dbraw/zinc/19/69/35/168196935.db2.gz NATSNEKRJAQXIV-FPLPWBNLSA-N 0 0 233.292 3.414 50 30 BGEARN CCC(=O)/C=C/n1c2ccccc2oc1=S ZINC000000368446 168196792 /nfs/dbraw/zinc/19/67/92/168196792.db2.gz NATSNEKRJAQXIV-BQYQJAHWSA-N 0 0 233.292 3.414 50 30 BGEARN N#Cc1sc(-c2ccccc2)nc1Cl ZINC000000383872 181177933 /nfs/dbraw/zinc/17/79/33/181177933.db2.gz XDNZRQWSEUJWBA-UHFFFAOYSA-N 0 0 220.684 3.335 50 30 BGEARN Cc1cc(Cl)c(C#Cc2ccccc2)c(=O)o1 ZINC000000384466 178060007 /nfs/dbraw/zinc/06/00/07/178060007.db2.gz ZVLFGPCXNRCGPT-UHFFFAOYSA-N 0 0 244.677 3.001 50 30 BGEARN Cc1cccc(C)c1/N=C/c1ccccn1 ZINC000000384799 179028918 /nfs/dbraw/zinc/02/89/18/179028918.db2.gz HGUJGQNAVSIFMH-MHWRWJLKSA-N 0 0 210.280 3.449 50 30 BGEARN CC(C)(C)c1cc(/N=C/c2ccccc2O)no1 ZINC000000386453 383861768 /nfs/dbraw/zinc/86/17/68/383861768.db2.gz ABAJNCPPJKWNAU-OQLLNIDSSA-N 0 0 244.294 3.428 50 30 BGEARN N#Cc1ccc(C2=C[C@H]3C=CSC3=N2)cc1 ZINC000000387438 384334166 /nfs/dbraw/zinc/33/41/66/384334166.db2.gz HPHRFYJUQBMKKI-LLVKDONJSA-N 0 0 224.288 3.188 50 30 BGEARN Cc1c(-c2ccc(C#N)cc2)nc2ccccn12 ZINC000000387476 369385056 /nfs/dbraw/zinc/38/50/56/369385056.db2.gz OSLDAOQINAYMGR-UHFFFAOYSA-N 0 0 233.274 3.181 50 30 BGEARN N#Cc1cccnc1Nc1ccc(Cl)cc1 ZINC000000387642 181154337 /nfs/dbraw/zinc/15/43/37/181154337.db2.gz LNFJSWMOQSXQPS-UHFFFAOYSA-N 0 0 229.670 3.350 50 30 BGEARN CCc1ccc(Nc2ncccc2C#N)cc1 ZINC000000387643 384337210 /nfs/dbraw/zinc/33/72/10/384337210.db2.gz FOWSHXAFGXXYDA-UHFFFAOYSA-N 0 0 223.279 3.259 50 30 BGEARN Cc1ccc(NC(=O)c2ccccc2)c(C#N)c1 ZINC000000390450 369386317 /nfs/dbraw/zinc/38/63/17/369386317.db2.gz HNBOKBOPAYLCKE-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN N#CCc1ccc(OCc2ccccc2)cc1 ZINC000000391686 383861620 /nfs/dbraw/zinc/86/16/20/383861620.db2.gz QKEYZRVDFZDOEP-UHFFFAOYSA-N 0 0 223.275 3.332 50 30 BGEARN C=CCc1ccc(O[C@H]2CCCCO2)c(OC)c1 ZINC000000392624 386605047 /nfs/dbraw/zinc/60/50/47/386605047.db2.gz IKCCQQBIAULDMO-HNNXBMFYSA-N 0 0 248.322 3.329 50 30 BGEARN C=CCc1ccc(O[C@@H]2CCCCO2)c(OC)c1 ZINC000000392625 187712249 /nfs/dbraw/zinc/71/22/49/187712249.db2.gz IKCCQQBIAULDMO-OAHLLOKOSA-N 0 0 248.322 3.329 50 30 BGEARN N#C[C@@H](Nc1ccccc1)c1ccccc1 ZINC000000392710 181057268 /nfs/dbraw/zinc/05/72/68/181057268.db2.gz XOMUKMGWTCEDRE-CQSZACIVSA-N 0 0 208.264 3.363 50 30 BGEARN N#C[C@H](Nc1ccccc1)c1ccccc1 ZINC000000392711 181066555 /nfs/dbraw/zinc/06/65/55/181066555.db2.gz XOMUKMGWTCEDRE-AWEZNQCLSA-N 0 0 208.264 3.363 50 30 BGEARN COc1ccc(C#Cc2ccc(OC)cc2)cc1 ZINC000000392736 175051285 /nfs/dbraw/zinc/05/12/85/175051285.db2.gz YKUOFMNGWLZXHA-UHFFFAOYSA-N 0 0 238.286 3.104 50 30 BGEARN N#CC[C@@H]1CCc2[nH]c3ccccc3c2C1 ZINC000000393210 363292723 /nfs/dbraw/zinc/29/27/23/363292723.db2.gz WCVKHIRZXGSZRF-JTQLQIEISA-N 0 0 210.280 3.186 50 30 BGEARN N#CC[C@H]1CCc2[nH]c3ccccc3c2C1 ZINC000000393211 181046497 /nfs/dbraw/zinc/04/64/97/181046497.db2.gz WCVKHIRZXGSZRF-SNVBAGLBSA-N 0 0 210.280 3.186 50 30 BGEARN CCSC1=C(C)C(=O)c2ccccc2C1=O ZINC000000393700 342686131 /nfs/dbraw/zinc/68/61/31/342686131.db2.gz AAPLOQZFUUYECE-UHFFFAOYSA-N 0 0 232.304 3.093 50 30 BGEARN C=C(C)CN(CC(=C)C)C(=O)c1ccccc1 ZINC000000394045 363293124 /nfs/dbraw/zinc/29/31/24/363293124.db2.gz GYYWMENLRNYUIC-UHFFFAOYSA-N 0 0 229.323 3.281 50 30 BGEARN N#C[C@@H](c1ccc(Cl)cc1)c1ccccn1 ZINC000000394124 181057570 /nfs/dbraw/zinc/05/75/70/181057570.db2.gz TVLXKCIMEBLREH-LBPRGKRZSA-N 0 0 228.682 3.390 50 30 BGEARN Cc1cccc([C@@H](C#N)c2ccc(N)cc2)c1 ZINC000000394402 179178624 /nfs/dbraw/zinc/17/86/24/179178624.db2.gz KQMBCDRWFYLGBF-HNNXBMFYSA-N 0 0 222.291 3.233 50 30 BGEARN Cc1cccc([C@H](C#N)c2ccc(N)cc2)c1 ZINC000000394403 179191552 /nfs/dbraw/zinc/19/15/52/179191552.db2.gz KQMBCDRWFYLGBF-OAHLLOKOSA-N 0 0 222.291 3.233 50 30 BGEARN Cc1ccc([C@@H](C#N)c2ccc(N)cc2)cc1 ZINC000000394404 388812865 /nfs/dbraw/zinc/81/28/65/388812865.db2.gz RTNMSYZNUZAKIK-OAHLLOKOSA-N 0 0 222.291 3.233 50 30 BGEARN Cc1ccc([C@H](C#N)c2ccc(N)cc2)cc1 ZINC000000394405 388812491 /nfs/dbraw/zinc/81/24/91/388812491.db2.gz RTNMSYZNUZAKIK-HNNXBMFYSA-N 0 0 222.291 3.233 50 30 BGEARN Cc1c(C)c(CC#N)c(C)c(C)c1CC#N ZINC000000394695 342686029 /nfs/dbraw/zinc/68/60/29/342686029.db2.gz CDHFCWXYLKPCJG-UHFFFAOYSA-N 0 0 212.296 3.052 50 30 BGEARN COc1ccc(C2(C#N)CCCC2)cc1 ZINC000000394696 175083491 /nfs/dbraw/zinc/08/34/91/175083491.db2.gz DOZAMVFROCVJLO-UHFFFAOYSA-N 0 0 201.269 3.031 50 30 BGEARN C=CCN(CC=C)C(=O)Nc1ccc(F)cc1 ZINC000000395211 166330984 /nfs/dbraw/zinc/33/09/84/166330984.db2.gz SXLZYBHADFLICE-UHFFFAOYSA-N 0 0 234.274 3.032 50 30 BGEARN C=CCN(CC=C)C(=O)Nc1ccccc1C ZINC000000395263 166330585 /nfs/dbraw/zinc/33/05/85/166330585.db2.gz SKBYEKVFGORNKZ-UHFFFAOYSA-N 0 0 230.311 3.201 50 30 BGEARN C=CCN(CC=C)C(=O)Nc1cccc(C)c1 ZINC000000395303 166330427 /nfs/dbraw/zinc/33/04/27/166330427.db2.gz WARLDKDWQCJXBI-UHFFFAOYSA-N 0 0 230.311 3.201 50 30 BGEARN N#Cc1cccc(Oc2ccccc2)c1C#N ZINC000000395605 181143550 /nfs/dbraw/zinc/14/35/50/181143550.db2.gz XTWFKMOELYYKGC-UHFFFAOYSA-N 0 0 220.231 3.222 50 30 BGEARN C=CCN(CC=C)C(=O)Nc1ccc(C)cc1 ZINC000000396209 166331129 /nfs/dbraw/zinc/33/11/29/166331129.db2.gz UVGCCVNYOQSGHN-UHFFFAOYSA-N 0 0 230.311 3.201 50 30 BGEARN C=CCN(CC=C)C(=S)Nc1ccccc1 ZINC000000396640 166333373 /nfs/dbraw/zinc/33/33/73/166333373.db2.gz BPEFAXANMHULEW-UHFFFAOYSA-N 0 0 232.352 3.057 50 30 BGEARN N#Cc1ccc(OC(=O)Nc2ccccc2)cc1 ZINC000000396654 188099968 /nfs/dbraw/zinc/09/99/68/188099968.db2.gz HCNDKZNEGZASFO-UHFFFAOYSA-N 0 0 238.246 3.169 50 30 BGEARN C=CCN(CC=C)C(=O)Nc1ccccc1CC ZINC000000397000 166330355 /nfs/dbraw/zinc/33/03/55/166330355.db2.gz XGEQGDXFDXSPHK-UHFFFAOYSA-N 0 0 244.338 3.455 50 30 BGEARN N#CC(=S)Nc1cccc(Cl)c1Cl ZINC000000398672 181026184 /nfs/dbraw/zinc/02/61/84/181026184.db2.gz MVGFPWAQOVDAJL-UHFFFAOYSA-N 0 0 231.107 3.256 50 30 BGEARN CSC(=CC(=O)c1ccccc1)SC ZINC000000398867 383863566 /nfs/dbraw/zinc/86/35/66/383863566.db2.gz BKRQPGGEQSTJFK-UHFFFAOYSA-N 0 0 224.350 3.437 50 30 BGEARN C=C1CCC(OC(=O)c2ccccc2)CC1 ZINC000000399156 191117232 /nfs/dbraw/zinc/11/72/32/191117232.db2.gz UAPPKNOIIGPMCJ-UHFFFAOYSA-N 0 0 216.280 3.342 50 30 BGEARN CC1=C2C[C@@H](C(C)(C)O)CC[C@@]2(C)CCC1=O ZINC000000402431 168090975 /nfs/dbraw/zinc/09/09/75/168090975.db2.gz ZWSWPQHKDLDIDL-NHYWBVRUSA-N 0 0 236.355 3.243 50 30 BGEARN CC1=C2C[C@@H](C(C)(C)O)CC[C@]2(C)CCC1=O ZINC000000402432 168090810 /nfs/dbraw/zinc/09/08/10/168090810.db2.gz ZWSWPQHKDLDIDL-XHDPSFHLSA-N 0 0 236.355 3.243 50 30 BGEARN CC1=C2C[C@H](C(C)(C)O)CC[C@@]2(C)CCC1=O ZINC000000402433 351797745 /nfs/dbraw/zinc/79/77/45/351797745.db2.gz ZWSWPQHKDLDIDL-ABAIWWIYSA-N 0 0 236.355 3.243 50 30 BGEARN CC1=C2C[C@H](C(C)(C)O)CC[C@]2(C)CCC1=O ZINC000000402434 168091571 /nfs/dbraw/zinc/09/15/71/168091571.db2.gz ZWSWPQHKDLDIDL-IAQYHMDHSA-N 0 0 236.355 3.243 50 30 BGEARN CC1=C(SC(C)C)C(=O)c2ccccc2C1=O ZINC000000402481 168087971 /nfs/dbraw/zinc/08/79/71/168087971.db2.gz JBMPJFZKNXELGQ-UHFFFAOYSA-N 0 0 246.331 3.481 50 30 BGEARN N#Cc1c(Cl)nccc1Nc1ccccc1 ZINC000000403666 181077976 /nfs/dbraw/zinc/07/79/76/181077976.db2.gz GZPPRPVNOKWCBM-UHFFFAOYSA-N 0 0 229.670 3.350 50 30 BGEARN CSc1nc(-c2cccs2)ccc1C#N ZINC000000403742 346418493 /nfs/dbraw/zinc/41/84/93/346418493.db2.gz OSJMHNRVMZOBLT-UHFFFAOYSA-N 0 0 232.333 3.404 50 30 BGEARN C#C[C@H]1CCCC[C@H]1OC(=O)Oc1ccccc1 ZINC000000404620 355896521 /nfs/dbraw/zinc/89/65/21/355896521.db2.gz CAZHVEZNSQMSHQ-GXTWGEPZSA-N 0 0 244.290 3.394 50 30 BGEARN C#C[C@H]1CCCC[C@@H]1OC(=O)Oc1ccccc1 ZINC000000404622 355896385 /nfs/dbraw/zinc/89/63/85/355896385.db2.gz CAZHVEZNSQMSHQ-JSGCOSHPSA-N 0 0 244.290 3.394 50 30 BGEARN C#C[C@@H]1CCCC[C@@H]1OC(=O)Oc1ccccc1 ZINC000000404623 355896291 /nfs/dbraw/zinc/89/62/91/355896291.db2.gz CAZHVEZNSQMSHQ-OCCSQVGLSA-N 0 0 244.290 3.394 50 30 BGEARN Cc1ccc([C@@H](C#N)C(=O)Cc2ccccc2)cc1 ZINC000000404815 383864068 /nfs/dbraw/zinc/86/40/68/383864068.db2.gz UOFHTFKJSLPDGF-MRXNPFEDSA-N 0 0 249.313 3.414 50 30 BGEARN Cc1ccc([C@H](C#N)C(=O)Cc2ccccc2)cc1 ZINC000000404816 383864168 /nfs/dbraw/zinc/86/41/68/383864168.db2.gz UOFHTFKJSLPDGF-INIZCTEOSA-N 0 0 249.313 3.414 50 30 BGEARN N#Cc1ccc(-c2ccc(Cl)cc2)o1 ZINC000000406174 181095515 /nfs/dbraw/zinc/09/55/15/181095515.db2.gz JTGMARZVNVXBRE-UHFFFAOYSA-N 0 0 203.628 3.472 50 30 BGEARN C=C(C)COc1ccc2c(C)c(C)c(=O)oc2c1 ZINC000000408771 187242031 /nfs/dbraw/zinc/24/20/31/187242031.db2.gz XTCPLNYSELTQER-UHFFFAOYSA-N 0 0 244.290 3.365 50 30 BGEARN CCc1ccc2nc(Cl)c(C#N)cc2c1 ZINC000000416218 383866077 /nfs/dbraw/zinc/86/60/77/383866077.db2.gz ZZBSVGBZSYQFSD-UHFFFAOYSA-N 0 0 216.671 3.322 50 30 BGEARN Cc1ccc(C)c2nc(Cl)c(C#N)cc12 ZINC000000421719 369391788 /nfs/dbraw/zinc/39/17/88/369391788.db2.gz SXMZARFPNUVUNV-UHFFFAOYSA-N 0 0 216.671 3.377 50 30 BGEARN Cc1cccc2cc(C#N)c(N3CCCC3)nc12 ZINC000000421799 179225957 /nfs/dbraw/zinc/22/59/57/179225957.db2.gz RUCICRHWSRIJNF-UHFFFAOYSA-N 0 0 237.306 3.015 50 30 BGEARN Cc1ccc2nc3sc(C#N)c(N)c3cc2c1 ZINC000000422147 345614856 /nfs/dbraw/zinc/61/48/56/345614856.db2.gz DKDLGYDGJKNCLR-UHFFFAOYSA-N 0 0 239.303 3.212 50 30 BGEARN Cc1ccc2cc3c(N)c(C#N)sc3nc2c1 ZINC000000422314 345614661 /nfs/dbraw/zinc/61/46/61/345614661.db2.gz UCZAVBQXOVNNCP-UHFFFAOYSA-N 0 0 239.303 3.212 50 30 BGEARN C=CCc1ccc(-c2ccc([N+](=O)[O-])cc2)nc1 ZINC000000432816 642773776 /nfs/dbraw/zinc/77/37/76/642773776.db2.gz ZUFVXXBLPOBZFU-UHFFFAOYSA-N 0 0 240.262 3.385 50 30 BGEARN COc1cccc(/C=N/c2ccccc2F)c1O ZINC000000434241 175241463 /nfs/dbraw/zinc/24/14/63/175241463.db2.gz WBVLWPYDKQCDPT-CXUHLZMHSA-N 0 0 245.253 3.291 50 30 BGEARN COc1ccc(C(=O)C=C(Cl)Cl)cc1 ZINC000000436342 175052988 /nfs/dbraw/zinc/05/29/88/175052988.db2.gz WFOWIUXQKXZCID-UHFFFAOYSA-N 0 0 231.078 3.197 50 30 BGEARN O=C(C=C(Cl)Cl)c1cccc([N+](=O)[O-])c1 ZINC000000436355 181873799 /nfs/dbraw/zinc/87/37/99/181873799.db2.gz OGORZYUCNNDKIC-UHFFFAOYSA-N 0 0 246.049 3.097 50 30 BGEARN Cc1cccc(/C=N/c2ccccc2O)c1O ZINC000000436510 343269915 /nfs/dbraw/zinc/26/99/15/343269915.db2.gz VJBLEOZTKBIXOM-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN CC(C)=NSc1ccc(C)cc1[N+](=O)[O-] ZINC000000440806 188273591 /nfs/dbraw/zinc/27/35/91/188273591.db2.gz MBNQRADWQYJBGW-UHFFFAOYSA-N 0 0 224.285 3.391 50 30 BGEARN C=CCn1c2ccccc2nc1CCC ZINC000000441141 346418526 /nfs/dbraw/zinc/41/85/26/346418526.db2.gz WUMYCICEVBSRRV-UHFFFAOYSA-N 0 0 200.285 3.175 50 30 BGEARN N#Cc1ccc(NC(=O)c2ccco2)cc1Cl ZINC000000442265 181119120 /nfs/dbraw/zinc/11/91/20/181119120.db2.gz BQWGXKVTUBFOAC-UHFFFAOYSA-N 0 0 246.653 3.057 50 30 BGEARN CCC[C@H]1CCc2c(C#N)c(N)sc2C1 ZINC000000442781 343107251 /nfs/dbraw/zinc/10/72/51/343107251.db2.gz CMJOQDLSCOMRQU-QMMMGPOBSA-N 0 0 220.341 3.107 50 30 BGEARN CCC[C@@H]1CCc2c(C#N)c(N)sc2C1 ZINC000000442782 388621634 /nfs/dbraw/zinc/62/16/34/388621634.db2.gz CMJOQDLSCOMRQU-MRVPVSSYSA-N 0 0 220.341 3.107 50 30 BGEARN C=C(C)COc1ccc2c(CC)cc(=O)oc2c1 ZINC000000443417 386607967 /nfs/dbraw/zinc/60/79/67/386607967.db2.gz RUQNHFVMIDCDFP-UHFFFAOYSA-N 0 0 244.290 3.310 50 30 BGEARN Cc1cc(/C=N/c2ccc(O)cc2)c(C)n1C ZINC000000444116 363294834 /nfs/dbraw/zinc/29/48/34/363294834.db2.gz OWHXQGNTOCGTQT-OQLLNIDSSA-N 0 0 228.295 3.098 50 30 BGEARN CCO[P@@](=O)(c1ccccc1)C1(C#N)CCC1 ZINC000000444957 345764782 /nfs/dbraw/zinc/76/47/82/345764782.db2.gz CJJXBPJGYZPWMV-KRWDZBQOSA-N 0 0 249.250 3.073 50 30 BGEARN CCO[P@](=O)(c1ccccc1)C1(C#N)CCC1 ZINC000000444958 345764996 /nfs/dbraw/zinc/76/49/96/345764996.db2.gz CJJXBPJGYZPWMV-QGZVFWFLSA-N 0 0 249.250 3.073 50 30 BGEARN C=CCn1c2ccccc2nc1CC(C)C ZINC000000452527 383869507 /nfs/dbraw/zinc/86/95/07/383869507.db2.gz ZBGSTKSESNBZKH-UHFFFAOYSA-N 0 0 214.312 3.421 50 30 BGEARN CSC1=N/C(=C\c2ccc(C)cc2)C(=O)S1 ZINC000000458236 175455831 /nfs/dbraw/zinc/45/58/31/175455831.db2.gz RZOIKOBXXSZKQT-YFHOEESVSA-N 0 0 249.360 3.328 50 30 BGEARN Cc1ccc(NC2=CC(=O)CCC2)cc1C ZINC000000462744 343269886 /nfs/dbraw/zinc/26/98/86/343269886.db2.gz ADIMHYJEUFGPOJ-UHFFFAOYSA-N 0 0 215.296 3.352 50 30 BGEARN Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(O)c1 ZINC000000463042 342688039 /nfs/dbraw/zinc/68/80/39/342688039.db2.gz DFVDPRDWXXGKMI-UHFFFAOYSA-N 0 0 245.322 3.386 50 30 BGEARN COc1ccc(NC=C2CCCCC2=O)cc1 ZINC000000463360 175138654 /nfs/dbraw/zinc/13/86/54/175138654.db2.gz OCLMMJLZDJWQAW-KHPPLWFESA-N 0 0 231.295 3.134 50 30 BGEARN Cc1ccc(O)c(NC=CC(=O)C(C)(C)C)c1 ZINC000000464234 534197964 /nfs/dbraw/zinc/19/79/64/534197964.db2.gz RUTGLBRVPBCGHL-BQYQJAHWSA-N 0 0 233.311 3.241 50 30 BGEARN Cc1ccccc1-c1nc(C#N)c(NC2CC2)o1 ZINC000000467749 179237187 /nfs/dbraw/zinc/23/71/87/179237187.db2.gz WYHYEERPPGXASC-UHFFFAOYSA-N 0 0 239.278 3.096 50 30 BGEARN CC(C)CNc1oc(-c2cccs2)nc1C#N ZINC000000468135 167018186 /nfs/dbraw/zinc/01/81/86/167018186.db2.gz AROVIPBRXRHWCJ-UHFFFAOYSA-N 0 0 247.323 3.343 50 30 BGEARN Cc1ccc(C(=O)C=CNc2ccccc2O)o1 ZINC000000468190 178368982 /nfs/dbraw/zinc/36/89/82/178368982.db2.gz SIQMQWDJWSRVEM-CMDGGOBGSA-N 0 0 243.262 3.102 50 30 BGEARN N#Cc1ccccc1CSc1ccccn1 ZINC000000468235 181147403 /nfs/dbraw/zinc/14/74/03/181147403.db2.gz HVALTVOEPXMWGN-UHFFFAOYSA-N 0 0 226.304 3.246 50 30 BGEARN Cc1nnc(SCc2ccccc2C#N)s1 ZINC000000468546 388622186 /nfs/dbraw/zinc/62/21/86/388622186.db2.gz IBYAJBDRWDJYFL-UHFFFAOYSA-N 0 0 247.348 3.011 50 30 BGEARN Cc1ccc(C)n1-c1oc(C)c(C)c1C#N ZINC000000470938 180527832 /nfs/dbraw/zinc/52/78/32/180527832.db2.gz BVGOKRYJRZNJCO-UHFFFAOYSA-N 0 0 214.268 3.176 50 30 BGEARN CC1=C(N2CCCCC2)C(=O)CC(C)(C)C1 ZINC000000473881 168087592 /nfs/dbraw/zinc/08/75/92/168087592.db2.gz SAWAXLDBSPNEOV-UHFFFAOYSA-N 0 0 221.344 3.135 50 30 BGEARN C=CCN(CC=C)C(=O)/C=C/c1ccc(C)cc1 ZINC000000475128 166325727 /nfs/dbraw/zinc/32/57/27/166325727.db2.gz XOMRBFNEYGQQLU-ZHACJKMWSA-N 0 0 241.334 3.209 50 30 BGEARN CCC(=O)Nc1sc2c(c1C#N)C[C@H](C)CC2 ZINC000000477097 168249069 /nfs/dbraw/zinc/24/90/69/168249069.db2.gz SKQMUIAQSNHKAE-MRVPVSSYSA-N 0 0 248.351 3.093 50 30 BGEARN CCC(=O)Nc1sc2c(c1C#N)C[C@@H](C)CC2 ZINC000000477098 168249190 /nfs/dbraw/zinc/24/91/90/168249190.db2.gz SKQMUIAQSNHKAE-QMMMGPOBSA-N 0 0 248.351 3.093 50 30 BGEARN COc1ccc([C@H](CC#N)C(C)C)cc1 ZINC000000477159 343269921 /nfs/dbraw/zinc/26/99/21/343269921.db2.gz DBEWBAWCXLWOMD-CYBMUJFWSA-N 0 0 203.285 3.348 50 30 BGEARN COc1ccc([C@@H](CC#N)C(C)C)cc1 ZINC000000477160 343269871 /nfs/dbraw/zinc/26/98/71/343269871.db2.gz DBEWBAWCXLWOMD-ZDUSSCGKSA-N 0 0 203.285 3.348 50 30 BGEARN COc1ccc([C@@H](C#N)Nc2ccccc2)cc1 ZINC000000477902 342688613 /nfs/dbraw/zinc/68/86/13/342688613.db2.gz DQDYMQCJISFSMB-OAHLLOKOSA-N 0 0 238.290 3.372 50 30 BGEARN COc1ccc([C@H](C#N)Nc2ccccc2)cc1 ZINC000000477903 533148589 /nfs/dbraw/zinc/14/85/89/533148589.db2.gz DQDYMQCJISFSMB-HNNXBMFYSA-N 0 0 238.290 3.372 50 30 BGEARN CC(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\N ZINC000000478529 342688501 /nfs/dbraw/zinc/68/85/01/342688501.db2.gz REMFXVGILXOHEB-NBVRZTHBSA-N 0 0 241.338 3.290 50 30 BGEARN N#C[C@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000000478586 181070227 /nfs/dbraw/zinc/07/02/27/181070227.db2.gz ZQXSMKCINAMFOJ-MRVPVSSYSA-N 0 0 241.250 3.020 50 30 BGEARN N#C[C@@H]1CCCc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000000478587 181060964 /nfs/dbraw/zinc/06/09/64/181060964.db2.gz ZQXSMKCINAMFOJ-QMMMGPOBSA-N 0 0 241.250 3.020 50 30 BGEARN O=C1ON=C(c2ccccc2)/C1=C/c1ccccc1 ZINC000000479979 387804098 /nfs/dbraw/zinc/80/40/98/387804098.db2.gz DBPNBHOCUSFGKI-KAMYIIQDSA-N 0 0 249.269 3.031 50 30 BGEARN Cc1c(C#N)c(=O)oc2ccc3ccccc3c12 ZINC000000479993 343253782 /nfs/dbraw/zinc/25/37/82/343253782.db2.gz RGRGPGCLFUBENQ-UHFFFAOYSA-N 0 0 235.242 3.126 50 30 BGEARN Cc1sc(NC(=O)C2CCCC2)c(C#N)c1C ZINC000000483251 346719080 /nfs/dbraw/zinc/71/90/80/346719080.db2.gz SWDFUROZVGINMA-UHFFFAOYSA-N 0 0 248.351 3.365 50 30 BGEARN CC[C@@H]1CCc2c(C#N)c(NC(C)=O)sc2C1 ZINC000000483705 171060003 /nfs/dbraw/zinc/06/00/03/171060003.db2.gz QGCQSKFXGURZDP-SECBINFHSA-N 0 0 248.351 3.093 50 30 BGEARN CC(C)[C@@H](CC#N)[C@H]1CCOC(C)(C)C1 ZINC000000489182 385496307 /nfs/dbraw/zinc/49/63/07/385496307.db2.gz PQCHBGINYHWQQO-NWDGAFQWSA-N 0 0 209.333 3.377 50 30 BGEARN CC(C)[C@H](CC#N)[C@H]1CCOC(C)(C)C1 ZINC000000489183 187986339 /nfs/dbraw/zinc/98/63/39/187986339.db2.gz PQCHBGINYHWQQO-RYUDHWBXSA-N 0 0 209.333 3.377 50 30 BGEARN CC(C)[C@@H](CC#N)[C@@H]1CCOC(C)(C)C1 ZINC000000489184 385497022 /nfs/dbraw/zinc/49/70/22/385497022.db2.gz PQCHBGINYHWQQO-VXGBXAGGSA-N 0 0 209.333 3.377 50 30 BGEARN CC(C)[C@H](CC#N)[C@@H]1CCOC(C)(C)C1 ZINC000000489185 346829309 /nfs/dbraw/zinc/82/93/09/346829309.db2.gz PQCHBGINYHWQQO-NEPJUHHUSA-N 0 0 209.333 3.377 50 30 BGEARN O=C1c2ccc(O)cc2O/C1=C\c1ccccc1 ZINC000000490758 346860108 /nfs/dbraw/zinc/86/01/08/346860108.db2.gz KDGIFQNPGMXJCY-ZSOIEALJSA-N 0 0 238.242 3.008 50 30 BGEARN Oc1ccccc1/C=N/c1ccc2nccnc2c1 ZINC000000492353 183300426 /nfs/dbraw/zinc/30/04/26/183300426.db2.gz VWSSLVCIZWLDLQ-VCHYOVAHSA-N 0 0 249.273 3.086 50 30 BGEARN CCOc1ccc(/N=C/c2ccco2)cc1 ZINC000000494513 170534979 /nfs/dbraw/zinc/53/49/79/170534979.db2.gz GWTAOUKMGGGTCW-GXDHUFHOSA-N 0 0 215.252 3.429 50 30 BGEARN Cc1cc(C)c(C#N)c(SCC(F)(F)F)n1 ZINC000000495668 384764068 /nfs/dbraw/zinc/76/40/68/384764068.db2.gz AQKSMYZVOIGFIU-UHFFFAOYSA-N 0 0 246.257 3.225 50 30 BGEARN C=C(C)CSc1nc2ccccc2[nH]1 ZINC000000495704 355896196 /nfs/dbraw/zinc/89/61/96/355896196.db2.gz CCMYHMPRLUYWEF-UHFFFAOYSA-N 0 0 204.298 3.231 50 30 BGEARN C/C=C/c1c(C)[nH]c(=S)c(C#N)c1C ZINC000000496058 384767356 /nfs/dbraw/zinc/76/73/56/384767356.db2.gz BJGPDEASYNMNNA-SNAWJCMRSA-N 0 0 204.298 3.266 50 30 BGEARN CCSc1nc(-c2cccnc2)ccc1C#N ZINC000000496333 170657271 /nfs/dbraw/zinc/65/72/71/170657271.db2.gz MSKVKMKKCBYFHJ-UHFFFAOYSA-N 0 0 241.319 3.127 50 30 BGEARN N#Cc1c(=S)c2ccncc2n2ccccc12 ZINC000000497140 181073033 /nfs/dbraw/zinc/07/30/33/181073033.db2.gz KXHXTRQNPRXIJH-UHFFFAOYSA-N 0 0 237.287 3.089 50 30 BGEARN COc1ccc(/C=N/c2ccc(C#N)cc2)cc1 ZINC000000498074 175048813 /nfs/dbraw/zinc/04/88/13/175048813.db2.gz SZTAFPBCQLNZQR-GZTJUZNOSA-N 0 0 236.274 3.317 50 30 BGEARN Cn1c(/C=N/c2ccccc2)nc2ccccc21 ZINC000000499680 346898772 /nfs/dbraw/zinc/89/87/72/346898772.db2.gz HJUUFRIEERCORF-LFIBNONCSA-N 0 0 235.290 3.324 50 30 BGEARN Cc1ccccc1C=C1C(=O)c2ccccc2C1=O ZINC000000500113 179256449 /nfs/dbraw/zinc/25/64/49/179256449.db2.gz KEMRBDBMXCRMAD-UHFFFAOYSA-N 0 0 248.281 3.458 50 30 BGEARN CCC1C=C(C#N)C(=S)N1c1ccccc1 ZINC000000501254 385088992 /nfs/dbraw/zinc/08/89/92/385088992.db2.gz SQPWFLBKLRPPFX-UHFFFAOYSA-N 0 0 228.320 3.200 50 30 BGEARN O=C(c1ccccc1)[C@@H]1O[C@@H]1c1cccs1 ZINC000000506600 346928852 /nfs/dbraw/zinc/92/88/52/346928852.db2.gz APSUDWORIWXPLH-OLZOCXBDSA-N 0 0 230.288 3.071 50 30 BGEARN O=C(c1ccccc1)[C@H]1O[C@@H]1c1cccs1 ZINC000000506601 346928659 /nfs/dbraw/zinc/92/86/59/346928659.db2.gz APSUDWORIWXPLH-CHWSQXEVSA-N 0 0 230.288 3.071 50 30 BGEARN O=C(c1ccccc1)[C@@H]1O[C@H]1c1cccs1 ZINC000000506602 182677689 /nfs/dbraw/zinc/67/76/89/182677689.db2.gz APSUDWORIWXPLH-STQMWFEESA-N 0 0 230.288 3.071 50 30 BGEARN O=C(c1ccccc1)[C@H]1O[C@H]1c1cccs1 ZINC000000506603 182677443 /nfs/dbraw/zinc/67/74/43/182677443.db2.gz APSUDWORIWXPLH-QWHCGFSZSA-N 0 0 230.288 3.071 50 30 BGEARN N#CC[C@H](c1ccco1)c1ccc(F)cc1 ZINC000000506614 181044850 /nfs/dbraw/zinc/04/48/50/181044850.db2.gz NADGEVLJVVBEIP-LBPRGKRZSA-N 0 0 215.227 3.464 50 30 BGEARN N#CC[C@@H](c1ccco1)c1ccc(F)cc1 ZINC000000506615 181046519 /nfs/dbraw/zinc/04/65/19/181046519.db2.gz NADGEVLJVVBEIP-GFCCVEGCSA-N 0 0 215.227 3.464 50 30 BGEARN C=CCn1c2ccccc2c(C)c(CC)c1=O ZINC000000506855 346931084 /nfs/dbraw/zinc/93/10/84/346931084.db2.gz ZBXUQFCGUTUKMU-UHFFFAOYSA-N 0 0 227.307 3.058 50 30 BGEARN c1ccc(N(C[C@H]2CO2)c2ccccc2)cc1 ZINC000000507648 183413633 /nfs/dbraw/zinc/41/36/33/183413633.db2.gz ZURJDMADOBDUGA-HNNXBMFYSA-N 0 0 225.291 3.224 50 30 BGEARN c1ccc(N(C[C@@H]2CO2)c2ccccc2)cc1 ZINC000000507649 183413342 /nfs/dbraw/zinc/41/33/42/183413342.db2.gz ZURJDMADOBDUGA-OAHLLOKOSA-N 0 0 225.291 3.224 50 30 BGEARN CC(=O)Nc1sc2c(c1C#N)[C@@H](C)CCC2 ZINC000000507659 191117079 /nfs/dbraw/zinc/11/70/79/191117079.db2.gz GAOSRFVZZVKSAS-ZETCQYMHSA-N 0 0 234.324 3.018 50 30 BGEARN CC(=O)Nc1sc2c(c1C#N)[C@H](C)CCC2 ZINC000000507660 346936163 /nfs/dbraw/zinc/93/61/63/346936163.db2.gz GAOSRFVZZVKSAS-SSDOTTSWSA-N 0 0 234.324 3.018 50 30 BGEARN Cc1ccc(C)c(NC2=NCCCS2)c1 ZINC000000509231 383871113 /nfs/dbraw/zinc/87/11/13/383871113.db2.gz AXBCMDYSVYIPKV-UHFFFAOYSA-N 0 0 220.341 3.017 50 30 BGEARN C=C1C[C@H](C)O[C@H](c2ccccc2OC(C)=O)C1 ZINC000000517739 346958975 /nfs/dbraw/zinc/95/89/75/346958975.db2.gz RYNMOVZDIJBVBZ-NHYWBVRUSA-N 0 0 246.306 3.408 50 30 BGEARN C=C1C[C@@H](C)O[C@H](c2ccccc2OC(C)=O)C1 ZINC000000517740 346959062 /nfs/dbraw/zinc/95/90/62/346959062.db2.gz RYNMOVZDIJBVBZ-ABAIWWIYSA-N 0 0 246.306 3.408 50 30 BGEARN C=C1C[C@H](c2ccccc2OC(C)=O)O[C@@H](C)C1 ZINC000000517741 346958886 /nfs/dbraw/zinc/95/88/86/346958886.db2.gz RYNMOVZDIJBVBZ-XHDPSFHLSA-N 0 0 246.306 3.408 50 30 BGEARN C=C1C[C@@H](C)O[C@@H](c2ccccc2OC(C)=O)C1 ZINC000000517742 187298875 /nfs/dbraw/zinc/29/88/75/187298875.db2.gz RYNMOVZDIJBVBZ-IAQYHMDHSA-N 0 0 246.306 3.408 50 30 BGEARN C=C1C[C@H](C)O[C@H](c2ccc(O)cc2)C1 ZINC000000518774 188331894 /nfs/dbraw/zinc/33/18/94/188331894.db2.gz HAROUZPXOIBJNA-GWCFXTLKSA-N 0 0 204.269 3.188 50 30 BGEARN C=C1C[C@@H](C)O[C@H](c2ccc(O)cc2)C1 ZINC000000518775 346959802 /nfs/dbraw/zinc/95/98/02/346959802.db2.gz HAROUZPXOIBJNA-MFKMUULPSA-N 0 0 204.269 3.188 50 30 BGEARN C=C1C[C@H](c2ccc(O)cc2)O[C@@H](C)C1 ZINC000000518776 187986078 /nfs/dbraw/zinc/98/60/78/187986078.db2.gz HAROUZPXOIBJNA-GXFFZTMASA-N 0 0 204.269 3.188 50 30 BGEARN C=C1C[C@@H](C)O[C@@H](c2ccc(O)cc2)C1 ZINC000000518777 191109049 /nfs/dbraw/zinc/10/90/49/191109049.db2.gz HAROUZPXOIBJNA-ZWNOBZJWSA-N 0 0 204.269 3.188 50 30 BGEARN C=C1C[C@H](C)O[C@H](c2ccc(OC)cc2)C1 ZINC000000519445 385411936 /nfs/dbraw/zinc/41/19/36/385411936.db2.gz BSXHLCJSJGZNFC-FZMZJTMJSA-N 0 0 218.296 3.491 50 30 BGEARN C=C1C[C@@H](C)O[C@H](c2ccc(OC)cc2)C1 ZINC000000519446 346963857 /nfs/dbraw/zinc/96/38/57/346963857.db2.gz BSXHLCJSJGZNFC-RISCZKNCSA-N 0 0 218.296 3.491 50 30 BGEARN C=C1C[C@H](c2ccc(OC)cc2)O[C@@H](C)C1 ZINC000000519447 385667715 /nfs/dbraw/zinc/66/77/15/385667715.db2.gz BSXHLCJSJGZNFC-SMDDNHRTSA-N 0 0 218.296 3.491 50 30 BGEARN C=C1C[C@@H](C)O[C@@H](c2ccc(OC)cc2)C1 ZINC000000519448 346963777 /nfs/dbraw/zinc/96/37/77/346963777.db2.gz BSXHLCJSJGZNFC-BXUZGUMPSA-N 0 0 218.296 3.491 50 30 BGEARN CC1=NN([C@@H](C#N)c2ccccc2)C(C)(C)C1 ZINC000000519906 168134178 /nfs/dbraw/zinc/13/41/78/168134178.db2.gz AIWZKEFQISYEKU-ZDUSSCGKSA-N 0 0 227.311 3.111 50 30 BGEARN CC1=NN([C@H](C#N)c2ccccc2)C(C)(C)C1 ZINC000000519908 168133419 /nfs/dbraw/zinc/13/34/19/168133419.db2.gz AIWZKEFQISYEKU-CYBMUJFWSA-N 0 0 227.311 3.111 50 30 BGEARN CC(C)Cc1nc(Cl)c(C#N)c2c1CCC2 ZINC000000520701 385434992 /nfs/dbraw/zinc/43/49/92/385434992.db2.gz ZSCOCKMKGVEXPM-UHFFFAOYSA-N 0 0 234.730 3.294 50 30 BGEARN CCSc1nc(-c2ccco2)ccc1C#N ZINC000000521160 346971587 /nfs/dbraw/zinc/97/15/87/346971587.db2.gz DDZYTAFAGOAYQQ-UHFFFAOYSA-N 0 0 230.292 3.325 50 30 BGEARN CC(C)c1nc(Cl)c(C#N)c2c1CCC2 ZINC000000521413 167667763 /nfs/dbraw/zinc/66/77/63/167667763.db2.gz JIWAAPORCIUBBF-UHFFFAOYSA-N 0 0 220.703 3.219 50 30 BGEARN N#Cc1sc2nc(-c3ccco3)ccc2c1N ZINC000000521849 181178551 /nfs/dbraw/zinc/17/85/51/181178551.db2.gz WHNQCEPXBPLEMT-UHFFFAOYSA-N 0 0 241.275 3.010 50 30 BGEARN N#Cc1cccc(NC(=O)Nc2ccccc2)c1 ZINC000000524725 181141004 /nfs/dbraw/zinc/14/10/04/181141004.db2.gz TVYKDMRXLMUPEA-UHFFFAOYSA-N 0 0 237.262 3.202 50 30 BGEARN Cc1ccc(O)c(NC=CC(=O)c2ccco2)c1 ZINC000000526399 385452314 /nfs/dbraw/zinc/45/23/14/385452314.db2.gz WYVUCYVTPFZVSA-VOTSOKGWSA-N 0 0 243.262 3.102 50 30 BGEARN c1ccc2c(c1)cccc2NC1=NCCS1 ZINC000000528680 183437322 /nfs/dbraw/zinc/43/73/22/183437322.db2.gz OPHJVMLHMZPRDG-UHFFFAOYSA-N 0 0 228.320 3.164 50 30 BGEARN CC1(C)Cc2nc(Cl)c(C#N)cc2CS1 ZINC000000529827 346981026 /nfs/dbraw/zinc/98/10/26/346981026.db2.gz SEKOLCQZGJMQEF-UHFFFAOYSA-N 0 0 238.743 3.175 50 30 BGEARN Cc1cc(O)ccc1NC=CC(=O)c1ccco1 ZINC000000530834 385465619 /nfs/dbraw/zinc/46/56/19/385465619.db2.gz UIBNVKAEGFUWDN-VOTSOKGWSA-N 0 0 243.262 3.102 50 30 BGEARN O=C(C=CNc1cccc(F)c1)c1ccco1 ZINC000000531263 181835137 /nfs/dbraw/zinc/83/51/37/181835137.db2.gz VBZQKIZMBYJYIF-VOTSOKGWSA-N 0 0 231.226 3.227 50 30 BGEARN N#Cc1ccc(-c2ccc([N+](=O)[O-])cc2Cl)o1 ZINC000000534719 181094895 /nfs/dbraw/zinc/09/48/95/181094895.db2.gz JPMUPTNUZGYCCO-UHFFFAOYSA-N 0 0 248.625 3.380 50 30 BGEARN O=C1c2ccc(O)cc2O/C1=C/c1cccs1 ZINC000000537577 342689834 /nfs/dbraw/zinc/68/98/34/342689834.db2.gz WIIIBLSEONHCHJ-KPKJPENVSA-N 0 0 244.271 3.070 50 30 BGEARN O=C1c2ccc(O)cc2O/C1=C\c1cccs1 ZINC000000537578 346988089 /nfs/dbraw/zinc/98/80/89/346988089.db2.gz WIIIBLSEONHCHJ-GHXNOFRVSA-N 0 0 244.271 3.070 50 30 BGEARN CNc1oc(-c2cccc3ccccc32)nc1C#N ZINC000000542135 388626831 /nfs/dbraw/zinc/62/68/31/388626831.db2.gz DYXYXTDIFMDJIR-UHFFFAOYSA-N 0 0 249.273 3.408 50 30 in-vitro BGEARN Cc1ccc(-c2nc(C#N)c(NC3CC3)o2)cc1 ZINC000000544630 178333469 /nfs/dbraw/zinc/33/34/69/178333469.db2.gz USEPPZRUFCNZFM-UHFFFAOYSA-N 0 0 239.278 3.096 50 30 BGEARN CC1(Sc2ccccc2)CC(C#N)C1 ZINC000000545225 346996131 /nfs/dbraw/zinc/99/61/31/346996131.db2.gz VFLRHVOCTBHYRA-UHFFFAOYSA-N 0 0 203.310 3.471 50 30 BGEARN Cc1cc(C)c(C#N)c(Oc2ccccc2)n1 ZINC000000545785 385490667 /nfs/dbraw/zinc/49/06/67/385490667.db2.gz DNYKOSXWIKBDLH-UHFFFAOYSA-N 0 0 224.263 3.362 50 30 BGEARN Cc1ccc(-c2ccc(C#N)o2)c([N+](=O)[O-])c1 ZINC000000546740 178322475 /nfs/dbraw/zinc/32/24/75/178322475.db2.gz OARFGDLTPQXZRR-UHFFFAOYSA-N 0 0 228.207 3.035 50 30 BGEARN O/N=C/c1ccc(-c2cccc(Cl)c2)o1 ZINC000000547151 383875506 /nfs/dbraw/zinc/87/55/06/383875506.db2.gz YVYKALDUAIOQJX-NTUHNPAUSA-N 0 0 221.643 3.408 50 30 BGEARN Cn1cnc2cc(/N=C/c3cccs3)ccc21 ZINC000000548685 347000912 /nfs/dbraw/zinc/00/09/12/347000912.db2.gz GRXMFYHPGBQWCI-RIYZIHGNSA-N 0 0 241.319 3.385 50 30 BGEARN O=c1cccccc1N=NC1CCCCCC1 ZINC000000550100 183002718 /nfs/dbraw/zinc/00/27/18/183002718.db2.gz YGYAZUKPUIWLCE-UHFFFAOYSA-N 0 0 230.311 3.169 50 30 BGEARN Cc1cccc(-c2nc(C#N)c(NC3CC3)o2)c1 ZINC000000551423 347003468 /nfs/dbraw/zinc/00/34/68/347003468.db2.gz YEZUYYIDIMTBBH-UHFFFAOYSA-N 0 0 239.278 3.096 50 30 BGEARN C=CCn1c2ccccc2nc1C(F)(F)F ZINC000000552116 188273415 /nfs/dbraw/zinc/27/34/15/188273415.db2.gz PXTXEWCPYYWPCQ-UHFFFAOYSA-N 0 0 226.201 3.241 50 30 BGEARN CC1=C[C@@H](c2ccc(F)cc2F)CCC1=O ZINC000000553203 168125061 /nfs/dbraw/zinc/12/50/61/168125061.db2.gz ISBSPZZMLDCRCS-VIFPVBQESA-N 0 0 222.234 3.358 50 30 BGEARN CC1=C[C@H](c2ccc(F)cc2F)CCC1=O ZINC000000553204 168131594 /nfs/dbraw/zinc/13/15/94/168131594.db2.gz ISBSPZZMLDCRCS-SECBINFHSA-N 0 0 222.234 3.358 50 30 BGEARN CC1(C)C[C@@H](/N=C/c2cccs2)CCO1 ZINC000000553983 347005244 /nfs/dbraw/zinc/00/52/44/347005244.db2.gz POOGZCMSJZWHKP-YWEFTTLKSA-N 0 0 223.341 3.125 50 30 BGEARN Cc1ccc(-n2c(N)c(C#N)sc2=S)cc1 ZINC000000555845 178346370 /nfs/dbraw/zinc/34/63/70/178346370.db2.gz XPSDGXOQECJBBM-UHFFFAOYSA-N 0 0 247.348 3.031 50 30 BGEARN N#Cc1cccc(/N=C/c2cccc(O)c2)c1 ZINC000000566878 181134882 /nfs/dbraw/zinc/13/48/82/181134882.db2.gz QHKCVUVGJUPMQH-MHWRWJLKSA-N 0 0 222.247 3.014 50 30 BGEARN COc1ccc(/N=C/c2ccccc2OC)cc1 ZINC000000571415 175049994 /nfs/dbraw/zinc/04/99/94/175049994.db2.gz UTQHBQZEUVEREK-LFIBNONCSA-N 0 0 241.290 3.454 50 30 BGEARN C=C(C)CSCc1nc2ccccc2[nH]1 ZINC000000572489 356420151 /nfs/dbraw/zinc/42/01/51/356420151.db2.gz LXCKMVZJZMRYST-UHFFFAOYSA-N 0 0 218.325 3.372 50 30 BGEARN C=C(C)Cn1cnc2cc(C)c(C)cc21 ZINC000000572546 188224896 /nfs/dbraw/zinc/22/48/96/188224896.db2.gz OCRQINWSZZITFH-UHFFFAOYSA-N 0 0 200.285 3.229 50 30 BGEARN C=C(C)Cn1c(CC)nc2ccccc21 ZINC000000572585 355897429 /nfs/dbraw/zinc/89/74/29/355897429.db2.gz LULRCJSRUYLFTG-UHFFFAOYSA-N 0 0 200.285 3.175 50 30 BGEARN N#Cc1cc2c(cc1C#N)Oc1ccccc1O2 ZINC000000578980 181093309 /nfs/dbraw/zinc/09/33/09/181093309.db2.gz QASYMFFHVIZHGH-UHFFFAOYSA-N 0 0 234.214 3.328 50 30 BGEARN N#Cc1cccc(NC(=O)C2CCCCC2)c1 ZINC000000580891 181140284 /nfs/dbraw/zinc/14/02/84/181140284.db2.gz INSFFQOFRCEQBP-UHFFFAOYSA-N 0 0 228.295 3.077 50 30 BGEARN CC(=O)/C=C/c1ccc(Br)cc1 ZINC000000586618 188273612 /nfs/dbraw/zinc/27/36/12/188273612.db2.gz ZQNVTVOTCKZKHJ-NSCUHMNNSA-N 0 0 225.085 3.051 50 30 BGEARN N#Cc1cccc(NC(=O)NC2CCCCC2)c1 ZINC000000613172 181140393 /nfs/dbraw/zinc/14/03/93/181140393.db2.gz QAMZYFZMEVLDTQ-UHFFFAOYSA-N 0 0 243.310 3.012 50 30 BGEARN N#Cc1ccc(NC(=O)NC2CCCCC2)cc1 ZINC000000613189 181118320 /nfs/dbraw/zinc/11/83/20/181118320.db2.gz ATMRLMHIYCXOMR-UHFFFAOYSA-N 0 0 243.310 3.012 50 30 BGEARN O=C(C=CNc1ccc(F)cc1F)c1ccco1 ZINC000000616225 181834987 /nfs/dbraw/zinc/83/49/87/181834987.db2.gz KTEAKLUXZUBCOY-AATRIKPKSA-N 0 0 249.216 3.366 50 30 BGEARN C=C(C)CSc1nc(C)cc(C)c1C#N ZINC000000616886 386614947 /nfs/dbraw/zinc/61/49/47/386614947.db2.gz CVNUZBVVCBNRCL-UHFFFAOYSA-N 0 0 218.325 3.238 50 30 BGEARN C=CCn1c(=S)[nH]nc1-c1cccc(C)c1 ZINC000000617622 386614206 /nfs/dbraw/zinc/61/42/06/386614206.db2.gz AGGUEVUAPLNPMU-UHFFFAOYSA-N 0 0 231.324 3.102 50 30 BGEARN C#CC(C)(C)OC(=O)Nc1cccc(Cl)c1 ZINC000000617779 166113359 /nfs/dbraw/zinc/11/33/59/166113359.db2.gz KTBHKZPSGVSLPP-UHFFFAOYSA-N 0 0 237.686 3.300 50 30 BGEARN N#Cc1ccc(NC(=O)CCC2CCCC2)cc1 ZINC000000618410 181117346 /nfs/dbraw/zinc/11/73/46/181117346.db2.gz JQYPUASDNFYFBM-UHFFFAOYSA-N 0 0 242.322 3.467 50 30 BGEARN N#Cc1cccc(NC(=O)CCC2CCCC2)c1 ZINC000000618437 181140002 /nfs/dbraw/zinc/14/00/02/181140002.db2.gz SSUSYALOZVUREO-UHFFFAOYSA-N 0 0 242.322 3.467 50 30 BGEARN N#Cc1cn(-c2ccccc2)nc1-c1ccco1 ZINC000000619514 181161593 /nfs/dbraw/zinc/16/15/93/181161593.db2.gz IYSNAVFYDNLVGJ-UHFFFAOYSA-N 0 0 235.246 3.004 50 30 BGEARN CC(C)=Cc1ccc2c(N)c(C#N)sc2n1 ZINC000000758150 187301577 /nfs/dbraw/zinc/30/15/77/187301577.db2.gz LCSCUPSGIONBAY-UHFFFAOYSA-N 0 0 229.308 3.173 50 30 BGEARN N#Cc1ccc(-c2ccc(/C=C/[N+](=O)[O-])o2)cc1 ZINC000000794902 181095359 /nfs/dbraw/zinc/09/53/59/181095359.db2.gz KASWXPQQAPAREP-BQYQJAHWSA-N 0 0 240.218 3.066 50 30 BGEARN Cc1ccc(-c2nn(-c3ccccc3)cc2C#N)o1 ZINC000000804874 178339986 /nfs/dbraw/zinc/33/99/86/178339986.db2.gz ZPGOINVELTZYFT-UHFFFAOYSA-N 0 0 249.273 3.312 50 30 BGEARN CCC(=O)Nc1sc2c(c1C#N)CC[C@H](C)C2 ZINC000000804898 168248520 /nfs/dbraw/zinc/24/85/20/168248520.db2.gz RFIZXKQWWBSQHB-QMMMGPOBSA-N 0 0 248.351 3.093 50 30 BGEARN CCC(=O)Nc1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000000804899 168249033 /nfs/dbraw/zinc/24/90/33/168249033.db2.gz RFIZXKQWWBSQHB-MRVPVSSYSA-N 0 0 248.351 3.093 50 30 BGEARN N#Cc1ccccc1NC(=O)CC1CCCCC1 ZINC000000859151 181147785 /nfs/dbraw/zinc/14/77/85/181147785.db2.gz LRDAFTUQSQUNCK-UHFFFAOYSA-N 0 0 242.322 3.467 50 30 BGEARN N#Cc1cccc(NC(=O)CC2CCCCC2)c1 ZINC000000859370 181140642 /nfs/dbraw/zinc/14/06/42/181140642.db2.gz CAKMCGAIZYUPKK-UHFFFAOYSA-N 0 0 242.322 3.467 50 30 BGEARN C=C1CC[C@H]2C(=C)CC[C@H]3C(=C)C(=O)O[C@@H]3[C@@H]12 ZINC000000898477 188225613 /nfs/dbraw/zinc/22/56/13/188225613.db2.gz NETSQGRTUNRXEO-XUXIUFHCSA-N 0 0 230.307 3.017 50 30 biogenic,in-vitro BGEARN N#Cc1ccc(Oc2ccc(C=O)cc2)cc1C#N ZINC000000966756 188273144 /nfs/dbraw/zinc/27/31/44/188273144.db2.gz BZCGGFLTTWSEEA-UHFFFAOYSA-N 0 0 248.241 3.035 50 30 BGEARN CC#CC1(O)CCC(c2ccccc2)CC1 ZINC000000967376 188224790 /nfs/dbraw/zinc/22/47/90/188224790.db2.gz AIUVVJSVEWAEQF-UHFFFAOYSA-N 0 0 214.308 3.099 50 30 BGEARN C=C(C)C(=O)Nc1ccc(Cl)c(C)c1 ZINC000000973459 188157283 /nfs/dbraw/zinc/15/72/83/188157283.db2.gz KHKQLHGXCMYPRB-UHFFFAOYSA-N 0 0 209.676 3.163 50 30 BGEARN CSc1nc2ccc(C)cc2cc1C#N ZINC000000976358 350962215 /nfs/dbraw/zinc/96/22/15/350962215.db2.gz FIRCZNATEYQAKF-UHFFFAOYSA-N 0 0 214.293 3.137 50 30 BGEARN O=C1c2ccccc2N=C1Nc1ccccc1 ZINC000000977269 182713677 /nfs/dbraw/zinc/71/36/77/182713677.db2.gz VIKJXYCUPWWIJP-UHFFFAOYSA-N 0 0 222.247 3.025 50 30 BGEARN O=C1Cc2ccccc2C1=C1Cc2ccccc2C1 ZINC000000978381 363145414 /nfs/dbraw/zinc/14/54/14/363145414.db2.gz CMKCIDNECKQVKB-UHFFFAOYSA-N 0 0 246.309 3.364 50 30 BGEARN CCOc1cc(C#N)cc(Cl)c1OCC ZINC000001007407 187244949 /nfs/dbraw/zinc/24/49/49/187244949.db2.gz PXMPIBDPURVGQD-UHFFFAOYSA-N 0 0 225.675 3.009 50 30 BGEARN N#Cc1c2c(c(C(F)(F)F)[nH]c1=S)CCC2 ZINC000001009220 181079287 /nfs/dbraw/zinc/07/92/87/181079287.db2.gz DRCFBIPXDVXITR-UHFFFAOYSA-N 0 0 244.241 3.123 50 30 BGEARN Oc1ccccc1C=Nc1ccc2[nH]cnc2c1 ZINC000001021159 183299365 /nfs/dbraw/zinc/29/93/65/183299365.db2.gz OUZNWSTZVKWVOF-OVCLIPMQSA-N 0 0 237.262 3.019 50 30 BGEARN CC(C)N=Nc1nnc(-c2ccccc2)s1 ZINC000001024029 350987112 /nfs/dbraw/zinc/98/71/12/350987112.db2.gz 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BGEARN CC(=O)/C(=C\N(C)C)SCc1ccccc1C ZINC000001048006 383889321 /nfs/dbraw/zinc/88/93/21/383889321.db2.gz NIDONCLUKIBORU-NTEUORMPSA-N 0 0 249.379 3.220 50 30 BGEARN C#CC(CC)(CC)NC(=O)c1ccc(CC)s1 ZINC000001052290 166114400 /nfs/dbraw/zinc/11/44/00/166114400.db2.gz YAAAKPKUQVPLCK-UHFFFAOYSA-N 0 0 249.379 3.232 50 30 BGEARN Cc1ccccc1COc1ccccc1C#N ZINC000001056737 179287057 /nfs/dbraw/zinc/28/70/57/179287057.db2.gz LNABCGAHOLLVKV-UHFFFAOYSA-N 0 0 223.275 3.446 50 30 BGEARN N#Cc1ccc(-c2ccccc2Cl)o1 ZINC000001059242 181095977 /nfs/dbraw/zinc/09/59/77/181095977.db2.gz MVNPHQBMFULQMI-UHFFFAOYSA-N 0 0 203.628 3.472 50 30 BGEARN O=C(/C=C/c1ccco1)/C=C/c1ccco1 ZINC000001081477 383889480 /nfs/dbraw/zinc/88/94/80/383889480.db2.gz XOOFLVNFEPIPIW-KQQUZDAGSA-N 0 0 214.220 3.168 50 30 BGEARN Cc1ccc(/C=N/c2oc(C)c(C)c2C#N)o1 ZINC000001093484 187244877 /nfs/dbraw/zinc/24/48/77/187244877.db2.gz ORAGVKABELPMME-VIZOYTHASA-N 0 0 228.251 3.420 50 30 BGEARN Cc1cc(C)cc(NC2=CC(=O)CCC2)c1 ZINC000001099712 351012850 /nfs/dbraw/zinc/01/28/50/351012850.db2.gz QFFOUTMWJVYBSG-UHFFFAOYSA-N 0 0 215.296 3.352 50 30 BGEARN COc1ccc(C2(C#N)CCCC2)cc1OC ZINC000001104734 175083888 /nfs/dbraw/zinc/08/38/88/175083888.db2.gz UNNOXLSDQWRFPO-UHFFFAOYSA-N 0 0 231.295 3.039 50 30 BGEARN Cc1nnc(SCc2ccc(C#N)cc2)s1 ZINC000001121680 385741319 /nfs/dbraw/zinc/74/13/19/385741319.db2.gz JMEHCVQMNAYZAV-UHFFFAOYSA-N 0 0 247.348 3.011 50 30 BGEARN O=[N+]([O-])c1cccc(/C=N/Cc2ccccc2)c1 ZINC000001233233 182944570 /nfs/dbraw/zinc/94/45/70/182944570.db2.gz ZPDURWPOYTVCFA-RVDMUPIBSA-N 0 0 240.262 3.214 50 30 BGEARN N#Cc1cccc(-c2ccccc2C#N)c1 ZINC000001256579 181133937 /nfs/dbraw/zinc/13/39/37/181133937.db2.gz OLCLHKQNHIAZPI-UHFFFAOYSA-N 0 0 204.232 3.097 50 30 BGEARN COC(=O)c1cccc(-c2cccc(C#N)c2)c1 ZINC000001256608 386103526 /nfs/dbraw/zinc/10/35/26/386103526.db2.gz GSUUESGOWAPLGP-UHFFFAOYSA-N 0 0 237.258 3.012 50 30 BGEARN COc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000001256742 175032641 /nfs/dbraw/zinc/03/26/41/175032641.db2.gz RINYLKSNGRLNCU-UHFFFAOYSA-N 0 0 209.248 3.234 50 30 BGEARN N#Cc1cccc(-c2cccc(C=O)c2)c1 ZINC000001257278 181133932 /nfs/dbraw/zinc/13/39/32/181133932.db2.gz USIJZLBTVWMYBG-UHFFFAOYSA-N 0 0 207.232 3.038 50 30 BGEARN COC(=O)c1cccc(-c2ccccc2C#N)c1 ZINC000001257423 173893071 /nfs/dbraw/zinc/89/30/71/173893071.db2.gz YDXNZJLIYUWQBJ-UHFFFAOYSA-N 0 0 237.258 3.012 50 30 BGEARN N#Cc1cccc(-c2ccccc2C=O)c1 ZINC000001257863 181133844 /nfs/dbraw/zinc/13/38/44/181133844.db2.gz XBVNESQLFDHZRH-UHFFFAOYSA-N 0 0 207.232 3.038 50 30 BGEARN N#Cc1ccc(-c2cccc(C#N)c2)cc1 ZINC000001258075 181095448 /nfs/dbraw/zinc/09/54/48/181095448.db2.gz BEABQLYAUXYIIL-UHFFFAOYSA-N 0 0 204.232 3.097 50 30 BGEARN N#Cc1cccc(-c2cccc(C#N)c2)c1 ZINC000001258296 181133666 /nfs/dbraw/zinc/13/36/66/181133666.db2.gz CNJJNOUAWHQIHN-UHFFFAOYSA-N 0 0 204.232 3.097 50 30 BGEARN COc1ccc(-c2ccccc2C#N)cc1 ZINC000001258377 175035370 /nfs/dbraw/zinc/03/53/70/175035370.db2.gz MOSSOXPGEMBIQV-UHFFFAOYSA-N 0 0 209.248 3.234 50 30 BGEARN COC(=O)c1ccc(-c2ccccc2C#N)cc1 ZINC000001258460 386105977 /nfs/dbraw/zinc/10/59/77/386105977.db2.gz ZSTFCQLEIZCGLE-UHFFFAOYSA-N 0 0 237.258 3.012 50 30 BGEARN COC(=O)c1ccc(-c2cccc(C#N)c2)cc1 ZINC000001258734 386106119 /nfs/dbraw/zinc/10/61/19/386106119.db2.gz KPNDONDAUMRIOK-UHFFFAOYSA-N 0 0 237.258 3.012 50 30 BGEARN COc1ccc(-c2cccc(C#N)c2)cc1 ZINC000001258951 175034503 /nfs/dbraw/zinc/03/45/03/175034503.db2.gz ZTKOLNFZHPFQEJ-UHFFFAOYSA-N 0 0 209.248 3.234 50 30 BGEARN N#Cc1ccc(-c2ccccc2C#N)cc1 ZINC000001259498 181095112 /nfs/dbraw/zinc/09/51/12/181095112.db2.gz LCMOCANUWRJQAS-UHFFFAOYSA-N 0 0 204.232 3.097 50 30 BGEARN N#Cc1ccccc1-c1ccc(C=O)cc1 ZINC000001259699 181144029 /nfs/dbraw/zinc/14/40/29/181144029.db2.gz GOMLISZHRJBRGK-UHFFFAOYSA-N 0 0 207.232 3.038 50 30 BGEARN Cc1ccc2cc(/C=N/C(C)(C)C)c(=O)[nH]c2c1 ZINC000001268925 353119837 /nfs/dbraw/zinc/11/98/37/353119837.db2.gz KDRCQMWMQKXLRN-CXUHLZMHSA-N 0 0 242.322 3.054 50 30 BGEARN C=C(C)CSc1nnc(C)n1-c1ccccc1 ZINC000001278778 386219801 /nfs/dbraw/zinc/21/98/01/386219801.db2.gz TXDOSLDDEBEGSQ-UHFFFAOYSA-N 0 0 245.351 3.244 50 30 BGEARN CC(=O)c1cc(C#N)c(SCC(C)C)nc1C ZINC000001382951 200650361 /nfs/dbraw/zinc/65/03/61/200650361.db2.gz BUPSMAWCHJEGSD-UHFFFAOYSA-N 0 0 248.351 3.212 50 30 BGEARN N#Cc1nccnc1Sc1ccccc1Cl ZINC000001383010 181175376 /nfs/dbraw/zinc/17/53/76/181175376.db2.gz SKAFRUKPFGYIPX-UHFFFAOYSA-N 0 0 247.710 3.153 50 30 BGEARN N#Cc1cc(N)ccc1Sc1ccccc1 ZINC000001383076 181089045 /nfs/dbraw/zinc/08/90/45/181089045.db2.gz BIGAQSPPHVBONE-UHFFFAOYSA-N 0 0 226.304 3.292 50 30 BGEARN CC(C)c1ccc(/C=C/C(=O)/C=C/N(C)C)cc1 ZINC000001383320 342699456 /nfs/dbraw/zinc/69/94/56/342699456.db2.gz YGHALIDCPMZEKO-OFJXCKHESA-N 0 0 243.350 3.468 50 30 BGEARN Cc1onc(-c2ccccc2Cl)c1C#N ZINC000001385246 353296957 /nfs/dbraw/zinc/29/69/57/353296957.db2.gz LRKKASBLGOQPQQ-UHFFFAOYSA-N 0 0 218.643 3.175 50 30 BGEARN C=C(C)C(=O)Nc1ccc(C(F)(F)F)cc1 ZINC000001387655 346035420 /nfs/dbraw/zinc/03/54/20/346035420.db2.gz 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CCOC(OCC)c1ccc(/C=C/C(C)=O)cc1 ZINC000001395609 170317070 /nfs/dbraw/zinc/31/70/70/170317070.db2.gz FRXWTYUERKSNTF-VOTSOKGWSA-N 0 0 248.322 3.360 50 30 BGEARN CN(C)c1sc(C#N)cc1-c1ccccc1 ZINC000001395836 367660528 /nfs/dbraw/zinc/66/05/28/367660528.db2.gz CMVLEJBXUUJMCN-UHFFFAOYSA-N 0 0 228.320 3.353 50 30 BGEARN C#CCN1c2ccccc2Sc2cccnc21 ZINC000001397306 132244083 /nfs/dbraw/zinc/24/40/83/132244083.db2.gz UKEFQPMJYGFDRU-UHFFFAOYSA-N 0 0 238.315 3.318 50 30 BGEARN COc1ccnc(Oc2ccc(C)cc2)c1C#N ZINC000001398112 175368544 /nfs/dbraw/zinc/36/85/44/175368544.db2.gz FKFQFOQJCLFJHB-UHFFFAOYSA-N 0 0 240.262 3.063 50 30 BGEARN Cc1ccc(C)n1-c1sccc1C(=O)CC#N ZINC000001398919 342700046 /nfs/dbraw/zinc/70/00/46/342700046.db2.gz NKOQXARVFSMEIA-UHFFFAOYSA-N 0 0 244.319 3.252 50 30 BGEARN Cc1ccccc1[C@@H](C#N)c1ccc(Cl)nn1 ZINC000001400019 179315796 /nfs/dbraw/zinc/31/57/96/179315796.db2.gz YBNZPUBRGHILIU-LLVKDONJSA-N 0 0 243.697 3.094 50 30 BGEARN Cc1ccccc1[C@H](C#N)c1ccc(Cl)nn1 ZINC000001400020 179333317 /nfs/dbraw/zinc/33/33/17/179333317.db2.gz YBNZPUBRGHILIU-NSHDSACASA-N 0 0 243.697 3.094 50 30 BGEARN N#CCc1ccc(C(=O)c2cccs2)s1 ZINC000001400973 190971442 /nfs/dbraw/zinc/97/14/42/190971442.db2.gz ACXFNDXOHKVXSS-UHFFFAOYSA-N 0 0 233.317 3.107 50 30 BGEARN COc1nccc(-c2ccc(Cl)cc2)c1C#N ZINC000001401925 386237243 /nfs/dbraw/zinc/23/72/43/386237243.db2.gz IOVBWWXJWFOMJY-UHFFFAOYSA-N 0 0 244.681 3.282 50 30 BGEARN Cc1c(C#N)sc(C#N)c1-c1ccccc1 ZINC000001403017 353387156 /nfs/dbraw/zinc/38/71/56/353387156.db2.gz QWHDSVYGBYLXIB-UHFFFAOYSA-N 0 0 224.288 3.467 50 30 BGEARN CSc1nccc(-c2ccc(F)cc2)c1C#N ZINC000001403517 353385749 /nfs/dbraw/zinc/38/57/49/353385749.db2.gz MPYRWXUIVIJEKT-UHFFFAOYSA-N 0 0 244.294 3.481 50 30 BGEARN N#Cc1ccccc1Oc1ccccc1F ZINC000001403776 181150303 /nfs/dbraw/zinc/15/03/03/181150303.db2.gz DKSKNOWZNGOGEY-UHFFFAOYSA-N 0 0 213.211 3.490 50 30 BGEARN N#Cc1sc2ccccc2c1N1CCCC1 ZINC000001404631 181178589 /nfs/dbraw/zinc/17/85/89/181178589.db2.gz BNAUSEKQRIAMIG-UHFFFAOYSA-N 0 0 228.320 3.373 50 30 BGEARN COc1ccc(Oc2ccc(C#N)cc2)cc1 ZINC000001405385 175174026 /nfs/dbraw/zinc/17/40/26/175174026.db2.gz IXNXINOPSYVXPM-UHFFFAOYSA-N 0 0 225.247 3.359 50 30 BGEARN N#Cc1ccc(Oc2ccc(F)cc2)cc1 ZINC000001405392 190971581 /nfs/dbraw/zinc/97/15/81/190971581.db2.gz NXVPHQNXBDDVCT-UHFFFAOYSA-N 0 0 213.211 3.490 50 30 BGEARN CC(=O)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000001405429 386260765 /nfs/dbraw/zinc/26/07/65/386260765.db2.gz POEJAIUPVHSEHM-UHFFFAOYSA-N 0 0 237.258 3.151 50 30 BGEARN C#Cc1ccc(OCc2ccccc2)cc1 ZINC000001405437 386638388 /nfs/dbraw/zinc/63/83/88/386638388.db2.gz XQHAOXRZNLCKJO-UHFFFAOYSA-N 0 0 208.260 3.247 50 30 BGEARN Cc1ccc(C)n1-c1ccsc1C(=O)CC#N ZINC000001406459 342700150 /nfs/dbraw/zinc/70/01/50/342700150.db2.gz YETHLXCMIGDWQO-UHFFFAOYSA-N 0 0 244.319 3.252 50 30 BGEARN CN(C)/C=C/C(=O)c1cc2ccccc2s1 ZINC000001407085 172349615 /nfs/dbraw/zinc/34/96/15/172349615.db2.gz AGCBOODCJANUSM-BQYQJAHWSA-N 0 0 231.320 3.159 50 30 BGEARN C#CCn1c2ccccc2nc1-c1ccccc1 ZINC000001408151 386638818 /nfs/dbraw/zinc/63/88/18/386638818.db2.gz WVADGDLFIHPBQE-UHFFFAOYSA-N 0 0 232.286 3.337 50 30 BGEARN Cc1nsc(Nc2ccccc2)c1C#N ZINC000001409818 353375345 /nfs/dbraw/zinc/37/53/45/353375345.db2.gz JOPGWNWRNVAFPC-UHFFFAOYSA-N 0 0 215.281 3.067 50 30 BGEARN CC(C)N=Nc1nc(-c2ccccn2)cs1 ZINC000001415171 187301601 /nfs/dbraw/zinc/30/16/01/187301601.db2.gz VIJOIIXTSNSNLS-UHFFFAOYSA-N 0 0 232.312 3.013 50 30 BGEARN CC(C)=N/N=c1/scc(-c2ccccc2)n1C ZINC000001415497 188049948 /nfs/dbraw/zinc/04/99/48/188049948.db2.gz HMLUHNDWLXXBLR-FYWRMAATSA-N 0 0 245.351 3.050 50 30 BGEARN CSC1=NC(C)(C)CCC12C=CC(=O)C=C2 ZINC000001424385 175456341 /nfs/dbraw/zinc/45/63/41/175456341.db2.gz CJNBKVRINJHXSG-UHFFFAOYSA-N 0 0 235.352 3.002 50 30 BGEARN Cc1ccc(/C=C/C(=O)C2(O)CCCCC2)cc1 ZINC000001424387 190971846 /nfs/dbraw/zinc/97/18/46/190971846.db2.gz YOXUWHOVKSJEOP-MDZDMXLPSA-N 0 0 244.334 3.273 50 30 BGEARN C=C1N(Nc2ccccc2)C(=O)O[C@@]1(C)CC ZINC000001426341 353722754 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/nfs/dbraw/zinc/90/63/92/355906392.db2.gz HIOZMIZSQLIBNO-UHFFFAOYSA-N 0 0 216.265 3.184 50 30 BGEARN COC1=Cc2cccc3cccc(c32)C1=O ZINC000001506568 174014195 /nfs/dbraw/zinc/01/41/95/174014195.db2.gz FMZHCYXNNGLTLF-UHFFFAOYSA-N 0 0 210.232 3.023 50 30 BGEARN CC(=O)/C=C(\C)N1N=C(C)C[C@@H]1c1ccccc1 ZINC000001509190 187584127 /nfs/dbraw/zinc/58/41/27/187584127.db2.gz MDEVIPMYYLYMIU-HBIYDYFMSA-N 0 0 242.322 3.302 50 30 BGEARN CC(=O)/C=C(\C)N1N=C(C)C[C@H]1c1ccccc1 ZINC000001509204 386681503 /nfs/dbraw/zinc/68/15/03/386681503.db2.gz MDEVIPMYYLYMIU-PABFRNLHSA-N 0 0 242.322 3.302 50 30 BGEARN CCC[NH+](CC#Cc1ccccc1)CCC ZINC000001510102 169091341 /nfs/dbraw/zinc/09/13/41/169091341.db2.gz JVLCIWLFCKTNNM-UHFFFAOYSA-N 0 0 215.340 3.160 50 30 BGEARN COc1ccc(-c2ccc(C#N)cc2)cc1C#N ZINC000001512258 175032378 /nfs/dbraw/zinc/03/23/78/175032378.db2.gz QAFNNLZSMCGJER-UHFFFAOYSA-N 0 0 234.258 3.106 50 30 BGEARN CC(=O)C(=Cc1c(C)oc2ccccc21)C(C)=O ZINC000001515454 342702210 /nfs/dbraw/zinc/70/22/10/342702210.db2.gz HHKXSTXGORHXKK-UHFFFAOYSA-N 0 0 242.274 3.303 50 30 BGEARN C#Cc1ccc2c(c1)C(C)(C)CCS2 ZINC000001537155 188225470 /nfs/dbraw/zinc/22/54/70/188225470.db2.gz KVHNVHGCQWNGLG-UHFFFAOYSA-N 0 0 202.322 3.441 50 30 BGEARN CCCCCCCCCCN1C(=O)C=CC1=O ZINC000001542862 383905124 /nfs/dbraw/zinc/90/51/24/383905124.db2.gz PZQWVKKXPIZFHC-UHFFFAOYSA-N 0 0 237.343 3.052 50 30 BGEARN C=CCOc1ccc(Br)cc1 ZINC000001556216 386642311 /nfs/dbraw/zinc/64/23/11/386642311.db2.gz ZXCVTYLZFUQVIE-UHFFFAOYSA-N 0 0 213.074 3.014 50 30 BGEARN C=C1CC2(CC(C)(C)CC(C)(C)C2)OC1=O ZINC000001567435 355906991 /nfs/dbraw/zinc/90/69/91/355906991.db2.gz DKVRLZMEJUFXEW-UHFFFAOYSA-N 0 0 222.328 3.465 50 30 BGEARN N#CC1(Nc2ccccc2)CCCCC1 ZINC000001570100 181030448 /nfs/dbraw/zinc/03/04/48/181030448.db2.gz PLWMXJKEKOKJQU-UHFFFAOYSA-N 0 0 200.285 3.325 50 30 BGEARN C#CCSc1nc2ccccc2s1 ZINC000001573684 166204130 /nfs/dbraw/zinc/20/41/30/166204130.db2.gz MAHVSOABEFGAAH-UHFFFAOYSA-N 0 0 205.307 3.022 50 30 BGEARN C[C@@H](C=O)Cc1ccc(C(C)(C)C)cc1 ZINC000001589924 175637157 /nfs/dbraw/zinc/63/71/57/175637157.db2.gz SDQFDHOLCGWZPU-LLVKDONJSA-N 0 0 204.313 3.362 50 30 BGEARN CCCCCCCN1C(=O)c2ccccc2C1=O ZINC000001599132 188274172 /nfs/dbraw/zinc/27/41/72/188274172.db2.gz BJFUIMIMJILKSV-UHFFFAOYSA-N 0 0 245.322 3.253 50 30 BGEARN C=CCSc1nnc(SCC=C)s1 ZINC000001603688 387078859 /nfs/dbraw/zinc/07/88/59/387078859.db2.gz BYRUAQOKMKJTFU-UHFFFAOYSA-N 0 0 230.383 3.094 50 30 BGEARN CCCCCCCCOC(=O)[C@@H](N)CC(C)C ZINC000001605339 342705461 /nfs/dbraw/zinc/70/54/61/342705461.db2.gz IUJSCRUTNQAENA-ZDUSSCGKSA-N 0 0 243.391 3.264 50 30 BGEARN CCCCCCC[C@H](C(C)=O)C(=O)OCC ZINC000001606112 342705578 /nfs/dbraw/zinc/70/55/78/342705578.db2.gz QPFZUKLNMHJNCE-GFCCVEGCSA-N 0 0 228.332 3.115 50 30 BGEARN C(C#Cc1ccccc1)#Cc1ccccc1 ZINC000001607315 355910420 /nfs/dbraw/zinc/91/04/20/355910420.db2.gz HMQFJYLWNWIYKQ-UHFFFAOYSA-N 0 0 202.256 3.090 50 30 in-vitro BGEARN N#C[C@@H](c1ccccc1)c1ccc(F)cc1 ZINC000001608613 383912450 /nfs/dbraw/zinc/91/24/50/383912450.db2.gz LRNPWSOSXVCRKG-AWEZNQCLSA-N 0 0 211.239 3.481 50 30 BGEARN N#Cc1ccccc1Sc1ccccc1N ZINC000001624061 387134380 /nfs/dbraw/zinc/13/43/80/387134380.db2.gz RROSHIIMNNWHFW-UHFFFAOYSA-N 0 0 226.304 3.292 50 30 BGEARN CN(C)c1ccc(/C=C/C(=O)C(C)(C)C)cc1 ZINC000001624837 383915938 /nfs/dbraw/zinc/91/59/38/383915938.db2.gz CZRAFLAJGHUBQB-DHZHZOJOSA-N 0 0 231.339 3.381 50 30 BGEARN CC(C)(C)C(=O)/C=C/c1cccc([N+](=O)[O-])c1 ZINC000001624847 187538327 /nfs/dbraw/zinc/53/83/27/187538327.db2.gz OAPXFIOFZBKQKD-BQYQJAHWSA-N 0 0 233.267 3.223 50 30 BGEARN CC(C)(C)C(=O)/C=C/c1ccc(C#N)cc1 ZINC000001624848 187641597 /nfs/dbraw/zinc/64/15/97/187641597.db2.gz SYZNQPDJXCLKBG-CMDGGOBGSA-N 0 0 213.280 3.187 50 30 BGEARN N#Cc1cccc(/C=C2/Cc3ccccc3C2=O)c1 ZINC000001624877 181134319 /nfs/dbraw/zinc/13/43/19/181134319.db2.gz GLPQIJJBNHBFCN-DHDCSXOGSA-N 0 0 245.281 3.381 50 30 BGEARN C=C(C)c1c(F)c(F)c(F)c(F)c1F ZINC000001627127 187537819 /nfs/dbraw/zinc/53/78/19/187537819.db2.gz UEVFYGLYGZACQJ-UHFFFAOYSA-N 0 0 208.129 3.415 50 30 BGEARN COc1ccc(/C=C/C(=O)C(C)(C)C)cc1OC ZINC000001628758 175046448 /nfs/dbraw/zinc/04/64/48/175046448.db2.gz DUOQAPIZFRFCLJ-VQHVLOKHSA-N 0 0 248.322 3.332 50 30 BGEARN C=CCOc1cccc(OCC=C)c1C ZINC000001635557 355909747 /nfs/dbraw/zinc/90/97/47/355909747.db2.gz VVYOIPIRQHKWIJ-UHFFFAOYSA-N 0 0 204.269 3.125 50 30 BGEARN C=CCOC(=O)Nc1cc(Cl)ccc1C ZINC000001646535 188159690 /nfs/dbraw/zinc/15/96/90/188159690.db2.gz HHOLYYKHYQAYDJ-UHFFFAOYSA-N 0 0 225.675 3.383 50 30 BGEARN CC1(C)CN=C(Nc2ccc(F)c(F)c2)S1 ZINC000001649987 357055188 /nfs/dbraw/zinc/05/51/88/357055188.db2.gz WFWZNZTXYSVADS-UHFFFAOYSA-N 0 0 242.294 3.067 50 30 BGEARN C=CCOC(=O)Nc1cccc(Cl)c1 ZINC000001655929 355910317 /nfs/dbraw/zinc/91/03/17/355910317.db2.gz AKUHKJFFZQUCEH-UHFFFAOYSA-N 0 0 211.648 3.075 50 30 BGEARN COc1ccc([C@H](C#N)c2ccccc2)cc1 ZINC000001663979 175187547 /nfs/dbraw/zinc/18/75/47/175187547.db2.gz NMRODAMTCYVZAZ-OAHLLOKOSA-N 0 0 223.275 3.351 50 30 BGEARN C(=N/N=C/c1ccccc1)\c1ccccc1 ZINC000001666677 166229799 /nfs/dbraw/zinc/22/97/99/166229799.db2.gz CWLGEPSKQDNHIO-JOBJLJCHSA-N 0 0 208.264 3.140 50 30 in-vitro BGEARN C[C@@H](C#N)C(O)(c1ccccc1)c1ccccc1 ZINC000001668598 368677781 /nfs/dbraw/zinc/67/77/81/368677781.db2.gz NVXKKAKSNWELHS-ZDUSSCGKSA-N 0 0 237.302 3.082 50 30 BGEARN C=C(C)COc1ccc(Br)cc1 ZINC000001670359 355909971 /nfs/dbraw/zinc/90/99/71/355909971.db2.gz KHQSRDPRMBZDDT-UHFFFAOYSA-N 0 0 227.101 3.404 50 30 BGEARN N#C/C(=N\c1ccccc1)Nc1ccccc1 ZINC000001681593 181025590 /nfs/dbraw/zinc/02/55/90/181025590.db2.gz CPFBIBCZHAOUDH-UHFFFAOYSA-N 0 0 221.263 3.352 50 30 BGEARN c1ccc(-c2ccccc2OC[C@@H]2CO2)cc1 ZINC000001684250 183380777 /nfs/dbraw/zinc/38/07/77/183380777.db2.gz DNVXWIINBUTFEP-ZDUSSCGKSA-N 0 0 226.275 3.131 50 30 BGEARN O=C[C@H]1CC2c3ccccc3C1c1ccccc12 ZINC000001687445 182857820 /nfs/dbraw/zinc/85/78/20/182857820.db2.gz ZTXNTRMWAYPWEF-LBWKMTJJSA-N 0 0 234.298 3.483 50 30 BGEARN C#CCOC(=O)Nc1cc(Cl)ccc1Cl ZINC000001689076 166194852 /nfs/dbraw/zinc/19/48/52/166194852.db2.gz WSUIVVXUHMPXRQ-UHFFFAOYSA-N 0 0 244.077 3.175 50 30 BGEARN CO[C@@H](CCC#N)c1ccc(Cl)cc1 ZINC000001690191 174723438 /nfs/dbraw/zinc/72/34/38/174723438.db2.gz ZMRXUCHXDOGQTA-NSHDSACASA-N 0 0 209.676 3.331 50 30 BGEARN CON=C(c1ccccc1)c1ccccc1 ZINC000001690836 363322571 /nfs/dbraw/zinc/32/25/71/363322571.db2.gz MFZNRFQCOCWADL-UHFFFAOYSA-N 0 0 211.264 3.085 50 30 BGEARN CCO[C@@H](CCC#N)c1ccc(C)cc1 ZINC000001691313 383923528 /nfs/dbraw/zinc/92/35/28/383923528.db2.gz XNTCRZPEWZRCPA-ZDUSSCGKSA-N 0 0 203.285 3.376 50 30 BGEARN CC(C)O[C@@H](CCC#N)c1ccccc1 ZINC000001691589 167281003 /nfs/dbraw/zinc/28/10/03/167281003.db2.gz KBAUUAZQHABMLG-ZDUSSCGKSA-N 0 0 203.285 3.456 50 30 BGEARN NN=C(c1ccccc1)c1ccc(Cl)cc1 ZINC000001700419 181184343 /nfs/dbraw/zinc/18/43/43/181184343.db2.gz UAPAHLNYPGDDBX-SSZFMOIBSA-N 0 0 230.698 3.051 50 30 BGEARN C=C[C@](F)(Cl)C(F)(F)Br ZINC000001707247 355913022 /nfs/dbraw/zinc/91/30/22/355913022.db2.gz VULPFOSLGWWARI-GSVOUGTGSA-N 0 0 223.419 3.065 50 30 BGEARN Clc1ccccc1/C=N/N=C/c1ccco1 ZINC000001709273 342710369 /nfs/dbraw/zinc/71/03/69/342710369.db2.gz CNXJIVDSFZBVPF-VOMDNODZSA-N 0 0 232.670 3.386 50 30 BGEARN C(=N/N=C/c1cccs1)\c1cccs1 ZINC000001711646 166229776 /nfs/dbraw/zinc/22/97/76/166229776.db2.gz XVTPWYOBMHEEBR-MKICQXMISA-N 0 0 220.322 3.263 50 30 BGEARN N#CCCn1c(=S)sc2ccccc21 ZINC000001712039 188100473 /nfs/dbraw/zinc/10/04/73/188100473.db2.gz LUNDDJLLLGBJBJ-UHFFFAOYSA-N 0 0 220.322 3.346 50 30 BGEARN CC(=O)/C=C/c1c(C)n(C)c2ccccc12 ZINC000001722654 342711114 /nfs/dbraw/zinc/71/11/14/342711114.db2.gz ZMBXDKHEFVSQBO-CMDGGOBGSA-N 0 0 213.280 3.089 50 30 BGEARN CCCCCCCCCC[NH2+]CCC(=O)[O-] ZINC000001724799 342711346 /nfs/dbraw/zinc/71/13/46/342711346.db2.gz CQNPUURJIXLXGJ-UHFFFAOYSA-N 0 0 229.364 3.191 50 30 BGEARN CN(C)c1ccc(/C=C2\CCCCC2=O)cc1 ZINC000001728369 351250395 /nfs/dbraw/zinc/25/03/95/351250395.db2.gz YWWIHHSFVKZDAO-ACCUITESSA-N 0 0 229.323 3.279 50 30 BGEARN O=C1/C(=C/c2ccco2)C[C@H]2CCCC[C@@H]12 ZINC000001729353 342711533 /nfs/dbraw/zinc/71/15/33/342711533.db2.gz WYPCTYNXEASQHE-RLMBRUFRSA-N 0 0 216.280 3.442 50 30 BGEARN N#CCCC(C#N)(CCC#N)c1ccccc1 ZINC000001730533 187925675 /nfs/dbraw/zinc/92/56/75/187925675.db2.gz KVDYEBISIZWSRT-UHFFFAOYSA-N 0 0 223.279 3.056 50 30 BGEARN C=C(Cl)CSC(=S)N(CC)CC ZINC000001733836 188273992 /nfs/dbraw/zinc/27/39/92/188273992.db2.gz XJCLWVXTCRQIDI-UHFFFAOYSA-N 0 0 223.794 3.099 50 30 in-vitro BGEARN CC(C)(C)C1=CC(=O)C(=O)C(C(C)(C)C)=C1 ZINC000001734421 166539429 /nfs/dbraw/zinc/53/94/29/166539429.db2.gz NOUZOVBGCDDMSX-UHFFFAOYSA-N 0 0 220.312 3.083 50 30 in-vivo BGEARN O=C(C#Cc1ccccc1)/C=C/c1ccccc1 ZINC000001737516 181852486 /nfs/dbraw/zinc/85/24/86/181852486.db2.gz MDUZBUIGEQDGQH-ACCUITESSA-N 0 0 232.282 3.321 50 30 BGEARN C#CCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000001751872 166197671 /nfs/dbraw/zinc/19/76/71/166197671.db2.gz NQOQUNAOVILIJA-UHFFFAOYSA-N 0 0 233.270 3.237 50 30 BGEARN CCCCCCCSc1nc(C)cc(=O)[nH]1 ZINC000001770554 358534232 /nfs/dbraw/zinc/53/42/32/358534232.db2.gz UAHWAAPDKMGTGX-UHFFFAOYSA-N 0 0 240.372 3.141 50 30 BGEARN N#CCOc1ccc(-c2ccccc2)cc1 ZINC000001772370 188274262 /nfs/dbraw/zinc/27/42/62/188274262.db2.gz GIKLAMMYWIRVAH-UHFFFAOYSA-N 0 0 209.248 3.256 50 30 BGEARN CCCCCCCSc1nnc(N)s1 ZINC000001792795 534989422 /nfs/dbraw/zinc/98/94/22/534989422.db2.gz VXNPKYLZLLWUDZ-UHFFFAOYSA-N 0 0 231.390 3.183 50 30 BGEARN C=CCNc1oc(-c2ccc(C)cc2)nc1C#N ZINC000001792953 386650154 /nfs/dbraw/zinc/65/01/54/386650154.db2.gz OGHBAPRMYFIFJT-UHFFFAOYSA-N 0 0 239.278 3.120 50 30 BGEARN CCCCCCCN1c2ccccc2C(=O)C1=O ZINC000001793636 188273929 /nfs/dbraw/zinc/27/39/29/188273929.db2.gz BMZZITFDWPXALB-UHFFFAOYSA-N 0 0 245.322 3.186 50 30 BGEARN Cc1[nH]c2ccc3c(ncn3CCC#N)c2c1C ZINC000001802814 351403140 /nfs/dbraw/zinc/40/31/40/351403140.db2.gz SSRRDLNQKDKGGZ-UHFFFAOYSA-N 0 0 238.294 3.048 50 30 BGEARN C=CCNC(=O)/C=C/c1ccc(C(C)C)cc1 ZINC000001808059 166360317 /nfs/dbraw/zinc/36/03/17/166360317.db2.gz NCDJDAKDXGCACO-JXMROGBWSA-N 0 0 229.323 3.125 50 30 BGEARN N#Cc1cc2c([nH]c1=S)CCCCCC2 ZINC000001824962 181093274 /nfs/dbraw/zinc/09/32/74/181093274.db2.gz KJZGSJGINZZEDY-UHFFFAOYSA-N 0 0 218.325 3.275 50 30 BGEARN C=CCOc1ccc2c(C)c(CC)c(=O)oc2c1 ZINC000001827594 386652164 /nfs/dbraw/zinc/65/21/64/386652164.db2.gz HPWOVUDGELGNII-UHFFFAOYSA-N 0 0 244.290 3.229 50 30 BGEARN Fc1ccc(/C=N/N=C/c2ccc(F)cc2)cc1 ZINC000001838255 342712813 /nfs/dbraw/zinc/71/28/13/342712813.db2.gz KJTBHQBRLYYAGY-BEQMOXJMSA-N 0 0 244.244 3.418 50 30 BGEARN CC(=O)[C@](C#N)(Cc1ccccc1)c1ccccc1 ZINC000001855179 383939098 /nfs/dbraw/zinc/93/90/98/383939098.db2.gz NJQKSQKWNYLCIL-QGZVFWFLSA-N 0 0 249.313 3.280 50 30 BGEARN CC(=O)[C@@](C#N)(Cc1ccccc1)c1ccccc1 ZINC000001855181 187245334 /nfs/dbraw/zinc/24/53/34/187245334.db2.gz NJQKSQKWNYLCIL-KRWDZBQOSA-N 0 0 249.313 3.280 50 30 BGEARN O=C(/C=C/C(=O)c1cccs1)c1cccs1 ZINC000001861879 384466408 /nfs/dbraw/zinc/46/64/08/384466408.db2.gz URUZPYOPRCOJJA-AATRIKPKSA-N 0 0 248.328 3.431 50 30 BGEARN C#CCn1c2ccccc2c2ccccc21 ZINC000001872380 386653912 /nfs/dbraw/zinc/65/39/12/386653912.db2.gz LIBFASXXGGLDFB-UHFFFAOYSA-N 0 0 205.260 3.428 50 30 BGEARN C=CCNc1ncnc2sc3c(c21)CCCC3 ZINC000001877876 386653538 /nfs/dbraw/zinc/65/35/38/386653538.db2.gz SKDNECHNCXRLMX-UHFFFAOYSA-N 0 0 245.351 3.168 50 30 BGEARN COc1ccc2c(C)cc(SCC#N)nc2c1 ZINC000001886339 175203488 /nfs/dbraw/zinc/20/34/88/175203488.db2.gz CKGGOTQQQMHJIA-UHFFFAOYSA-N 0 0 244.319 3.168 50 30 BGEARN CCCSc1nc(C)cc(C)c1C#N ZINC000001912928 169342312 /nfs/dbraw/zinc/34/23/12/169342312.db2.gz VTXAHAZXXXZORZ-UHFFFAOYSA-N 0 0 206.314 3.072 50 30 BGEARN C=CCc1c(F)c(F)c(F)c(F)c1F ZINC000001995190 187364296 /nfs/dbraw/zinc/36/42/96/187364296.db2.gz YBDBTBVNQQBHGJ-UHFFFAOYSA-N 0 0 208.129 3.111 50 30 BGEARN F/C(=C(/F)C(F)(F)F)C(F)(F)F ZINC000002004073 180876771 /nfs/dbraw/zinc/87/67/71/180876771.db2.gz WSJULBMCKQTTIG-OWOJBTEDSA-N 0 0 200.028 3.262 50 30 BGEARN CCCCCCCCn1sccc1=O ZINC000002012904 188274868 /nfs/dbraw/zinc/27/48/68/188274868.db2.gz JPMIIZHYYWMHDT-UHFFFAOYSA-N 0 0 213.346 3.270 50 30 in-vitro BGEARN CCCCCCCOC(=O)c1ccc(N)cc1 ZINC000002019228 534987367 /nfs/dbraw/zinc/98/73/67/534987367.db2.gz IAHJVNSZPMIREM-UHFFFAOYSA-N 0 0 235.327 3.396 50 30 BGEARN C=CCc1cc(C(=O)OCC)cc(CC=C)c1O ZINC000002020838 355915716 /nfs/dbraw/zinc/91/57/16/355915716.db2.gz JOUJVFQMMSBQQO-UHFFFAOYSA-N 0 0 246.306 3.026 50 30 BGEARN Fc1c(F)c(F)c(C(F)(F)F)c(F)c1F ZINC000002022412 383944386 /nfs/dbraw/zinc/94/43/86/383944386.db2.gz USPWUOFNOTUBAD-UHFFFAOYSA-N 0 0 236.061 3.401 50 30 BGEARN CCCCCCCOc1ccc(C(N)=O)cc1 ZINC000002022869 342714703 /nfs/dbraw/zinc/71/47/03/342714703.db2.gz BZYLVTUPGZNSSR-UHFFFAOYSA-N 0 0 235.327 3.135 50 30 BGEARN N#CCn1c2ccccc2c2ccccc21 ZINC000002023100 181051936 /nfs/dbraw/zinc/05/19/36/181051936.db2.gz QDKUUCIBIDQMGK-UHFFFAOYSA-N 0 0 206.248 3.318 50 30 BGEARN N#CCCOc1ccc(Cl)cc1Cl ZINC000002027508 383947521 /nfs/dbraw/zinc/94/75/21/383947521.db2.gz WLOQURJTZOXWCB-UHFFFAOYSA-N 0 0 216.067 3.286 50 30 BGEARN C=CCSc1nc(CC)c(C)cc1C#N ZINC000002028091 188226381 /nfs/dbraw/zinc/22/63/81/188226381.db2.gz KJMJZPDCVRWCJW-UHFFFAOYSA-N 0 0 218.325 3.102 50 30 BGEARN FC1=C(F)C(F)(F)C(F)(F)C1(F)F ZINC000002034765 180920356 /nfs/dbraw/zinc/92/03/56/180920356.db2.gz YBMDPYAEZDJWNY-UHFFFAOYSA-N 0 0 212.039 3.057 50 30 BGEARN CC(C)O[C@H](CCC#N)c1ccccc1 ZINC000002043902 167283400 /nfs/dbraw/zinc/28/34/00/167283400.db2.gz KBAUUAZQHABMLG-CYBMUJFWSA-N 0 0 203.285 3.456 50 30 BGEARN CCO[C@H](CCC#N)c1ccc(C)cc1 ZINC000002043955 342715340 /nfs/dbraw/zinc/71/53/40/342715340.db2.gz XNTCRZPEWZRCPA-CYBMUJFWSA-N 0 0 203.285 3.376 50 30 BGEARN CO[C@H](CCC#N)c1ccc(Cl)cc1 ZINC000002044170 384503070 /nfs/dbraw/zinc/50/30/70/384503070.db2.gz ZMRXUCHXDOGQTA-LLVKDONJSA-N 0 0 209.676 3.331 50 30 BGEARN O=C[C@@H]1CC2c3ccccc3C1c1ccccc12 ZINC000002044537 387240682 /nfs/dbraw/zinc/24/06/82/387240682.db2.gz 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368302530 /nfs/dbraw/zinc/30/25/30/368302530.db2.gz YYBNZCMLHZKAKV-UHFFFAOYSA-N 0 0 220.312 3.083 50 30 BGEARN Cc1ccc2nc(SCCC#N)nc(C)c2c1 ZINC000002280639 178979363 /nfs/dbraw/zinc/97/93/63/178979363.db2.gz GGVSFEDTFFEXJK-UHFFFAOYSA-N 0 0 243.335 3.252 50 30 BGEARN N#CCCn1c2ccccc2c2c1CCCC2 ZINC000002285769 188275142 /nfs/dbraw/zinc/27/51/42/188275142.db2.gz NHUXXJPRIHSCBJ-UHFFFAOYSA-N 0 0 224.307 3.434 50 30 BGEARN CCCCCCCCc1nnc(N)s1 ZINC000002293209 187245537 /nfs/dbraw/zinc/24/55/37/187245537.db2.gz YMIQAJNFLWQEOW-UHFFFAOYSA-N 0 0 213.350 3.023 50 30 BGEARN CCO/C=N/c1sc2c(c1C#N)CC[C@H](C)C2 ZINC000002296614 342718227 /nfs/dbraw/zinc/71/82/27/342718227.db2.gz IEHONSQTXGWTKD-HVIDBACLSA-N 0 0 248.351 3.441 50 30 BGEARN CCO/C=N/c1sc2c(c1C#N)CC[C@@H](C)C2 ZINC000002296616 342718239 /nfs/dbraw/zinc/71/82/39/342718239.db2.gz IEHONSQTXGWTKD-KOLYXTFFSA-N 0 0 248.351 3.441 50 30 BGEARN CCCCc1nc(Cl)c(C#N)c2c1CCC2 ZINC000002326872 169025336 /nfs/dbraw/zinc/02/53/36/169025336.db2.gz 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N#CCCCCC(=O)c1cccc(F)c1 ZINC000002378523 187245151 /nfs/dbraw/zinc/24/51/51/187245151.db2.gz MQZVCHPIZVFZJB-UHFFFAOYSA-N 0 0 205.232 3.092 50 30 BGEARN N#CCCCCC(=O)c1ccccc1F ZINC000002378528 383960072 /nfs/dbraw/zinc/96/00/72/383960072.db2.gz UJPLDBDAPQGHKY-UHFFFAOYSA-N 0 0 205.232 3.092 50 30 BGEARN N#CCc1cc(C(F)(F)F)ccc1Cl ZINC000002382129 181047782 /nfs/dbraw/zinc/04/77/82/181047782.db2.gz KTMVZYQQKJZSFK-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN N#Cc1ccc(OC(F)(F)F)c(Cl)c1 ZINC000002382247 388671269 /nfs/dbraw/zinc/67/12/69/388671269.db2.gz ITKCOGUNHYXLND-UHFFFAOYSA-N 0 0 221.565 3.110 50 30 BGEARN c1ccc(-c2ccc(OC[C@@H]3CO3)cc2)cc1 ZINC000002383172 183379164 /nfs/dbraw/zinc/37/91/64/183379164.db2.gz GXANCFOKAWEPIS-OAHLLOKOSA-N 0 0 226.275 3.131 50 30 BGEARN CCCCCCCCC#CC(=O)OCC ZINC000002384626 187245475 /nfs/dbraw/zinc/24/54/75/187245475.db2.gz WVNHQHYIPXYFQX-UHFFFAOYSA-N 0 0 210.317 3.304 50 30 BGEARN C=CCOCC(F)(F)C(F)(F)C(F)(F)F ZINC000002386433 205457995 /nfs/dbraw/zinc/45/79/95/205457995.db2.gz OLXJWIOOAUUDHX-UHFFFAOYSA-N 0 0 240.118 3.022 50 30 BGEARN Fc1cc(C(F)(F)F)c(F)c(F)c1F ZINC000002386436 383961986 /nfs/dbraw/zinc/96/19/86/383961986.db2.gz ZWVOHERGWLDGFT-UHFFFAOYSA-N 0 0 218.071 3.262 50 30 BGEARN CCCC[C@](O)(C#Cc1ccccc1)CC ZINC000002390316 169014760 /nfs/dbraw/zinc/01/47/60/169014760.db2.gz MIVGYFVSMBKLHD-HNNXBMFYSA-N 0 0 216.324 3.369 50 30 BGEARN N#CCCCCC(=O)c1cccnc1Cl ZINC000002392722 188456106 /nfs/dbraw/zinc/45/61/06/188456106.db2.gz MNMRWNSHGDHXCB-UHFFFAOYSA-N 0 0 222.675 3.002 50 30 BGEARN N#CCCCCCC(=O)c1cccnc1Cl ZINC000002392723 342720002 /nfs/dbraw/zinc/72/00/02/342720002.db2.gz SWIPKSSCQAHMAY-UHFFFAOYSA-N 0 0 236.702 3.392 50 30 BGEARN N#CCCCCCC(=O)c1ccccc1 ZINC000002392770 383961271 /nfs/dbraw/zinc/96/12/71/383961271.db2.gz GXMMCBBHGTZCKS-UHFFFAOYSA-N 0 0 201.269 3.343 50 30 BGEARN N#CCCCCCC(=O)c1ccc(F)cc1 ZINC000002392792 383962142 /nfs/dbraw/zinc/96/21/42/383962142.db2.gz WWJRSOFETDLNSG-UHFFFAOYSA-N 0 0 219.259 3.482 50 30 BGEARN N#CCCCCCC(=O)c1cccc(F)c1 ZINC000002392794 383961762 /nfs/dbraw/zinc/96/17/62/383961762.db2.gz LVNLLRKWDHVKGA-UHFFFAOYSA-N 0 0 219.259 3.482 50 30 BGEARN N#CCCCCCC(=O)c1ccccc1F ZINC000002392797 383961416 /nfs/dbraw/zinc/96/14/16/383961416.db2.gz VGZHCVWYPAKBFS-UHFFFAOYSA-N 0 0 219.259 3.482 50 30 BGEARN N#CCCCCCC(=O)c1ccc(C#N)cc1 ZINC000002392800 188456425 /nfs/dbraw/zinc/45/64/25/188456425.db2.gz TUVNSXKUZCLSIB-UHFFFAOYSA-N 0 0 226.279 3.215 50 30 BGEARN N#CCCCCCC(=O)c1cccc(C#N)c1 ZINC000002392802 133444481 /nfs/dbraw/zinc/44/44/81/133444481.db2.gz BPYXJNNUPNNILR-UHFFFAOYSA-N 0 0 226.279 3.215 50 30 BGEARN N#CCCCC(=O)c1cccc(Cl)c1 ZINC000002392809 383961114 /nfs/dbraw/zinc/96/11/14/383961114.db2.gz YTHMEBHXUQHFJG-UHFFFAOYSA-N 0 0 207.660 3.217 50 30 BGEARN N#CCCCC(=O)c1ccccc1Cl ZINC000002392816 205457182 /nfs/dbraw/zinc/45/71/82/205457182.db2.gz FNGABGCJIKNTNN-UHFFFAOYSA-N 0 0 207.660 3.217 50 30 BGEARN N#CCCC(=O)c1ccc(C(F)(F)F)cc1 ZINC000002392916 383962316 /nfs/dbraw/zinc/96/23/16/383962316.db2.gz VCUOVUPYSQJDRV-UHFFFAOYSA-N 0 0 227.185 3.192 50 30 BGEARN N#CCCCC(=O)c1ccc(Cl)cc1 ZINC000002392922 383961630 /nfs/dbraw/zinc/96/16/30/383961630.db2.gz XQANGCIZDMRHOK-UHFFFAOYSA-N 0 0 207.660 3.217 50 30 BGEARN Fc1ccccc1/C=N/n1cnc2ccccc21 ZINC000002419611 181010630 /nfs/dbraw/zinc/01/06/30/181010630.db2.gz WFIADNSZBLJGHN-RQZCQDPDSA-N 0 0 239.253 3.058 50 30 BGEARN C#CCSc1nc2cc(Cl)ccc2o1 ZINC000002422457 166204093 /nfs/dbraw/zinc/20/40/93/166204093.db2.gz BCVVVHDOIKBXLQ-UHFFFAOYSA-N 0 0 223.684 3.207 50 30 BGEARN CCCCc1ccc(C2=CC(=O)C=CC2=O)cc1 ZINC000002424324 169021166 /nfs/dbraw/zinc/02/11/66/169021166.db2.gz ADAKHPZSQYIATR-UHFFFAOYSA-N 0 0 240.302 3.121 50 30 BGEARN c1ccc(-c2ccc(OC[C@H]3CO3)cc2)cc1 ZINC000002454854 183379967 /nfs/dbraw/zinc/37/99/67/183379967.db2.gz GXANCFOKAWEPIS-HNNXBMFYSA-N 0 0 226.275 3.131 50 30 BGEARN Nc1ccccc1NC(=S)Nc1ccccc1 ZINC000002461424 181751940 /nfs/dbraw/zinc/75/19/40/181751940.db2.gz GZMPOVCWIYERNT-UHFFFAOYSA-N 0 0 243.335 3.298 50 30 BGEARN N#CCCOCc1cccc2ccccc21 ZINC000002464474 642351928 /nfs/dbraw/zinc/35/19/28/642351928.db2.gz ARKCMYGHIGLNDV-UHFFFAOYSA-N 0 0 211.264 3.270 50 30 BGEARN C=CCSc1nc(C)c2ccccc2n1 ZINC000002476301 388836987 /nfs/dbraw/zinc/83/69/87/388836987.db2.gz RKEPVMBPSYOTDC-UHFFFAOYSA-N 0 0 216.309 3.216 50 30 BGEARN CC1(C)CC(=O)C=C(Nc2ccc(O)cc2)C1 ZINC000002481408 383967649 /nfs/dbraw/zinc/96/76/49/383967649.db2.gz YOXNZHPNAXSUNO-UHFFFAOYSA-N 0 0 231.295 3.077 50 30 BGEARN CCCCSc1nc2c(cc1C#N)CCC2 ZINC000002485594 342721379 /nfs/dbraw/zinc/72/13/79/342721379.db2.gz ROHAJBSDCNYPGO-UHFFFAOYSA-N 0 0 232.352 3.334 50 30 BGEARN N#CCCn1c2ccccc2c2c1CCC2 ZINC000002497055 190973661 /nfs/dbraw/zinc/97/36/61/190973661.db2.gz JXMVUIDWTCQBPL-UHFFFAOYSA-N 0 0 210.280 3.044 50 30 BGEARN CCCCSc1nc(C)c(C(C)=O)cc1C#N ZINC000002497606 359606577 /nfs/dbraw/zinc/60/65/77/359606577.db2.gz ADCUUGPRNLBFEF-UHFFFAOYSA-N 0 0 248.351 3.357 50 30 BGEARN CCCCCCCCC[C@H](O)CC(=O)OC ZINC000002504626 371562116 /nfs/dbraw/zinc/56/21/16/371562116.db2.gz OZXCINYANGIBDB-LBPRGKRZSA-N 0 0 230.348 3.051 50 30 in-vitro BGEARN CCCCC1COC(c2ccc(C#N)cc2)OC1 ZINC000002505921 371562622 /nfs/dbraw/zinc/56/26/22/371562622.db2.gz ZCZHIMLDHBRGMF-UHFFFAOYSA-N 0 0 245.322 3.410 50 30 BGEARN C#CCOc1c(Cl)cccc1Cl ZINC000002510244 386679248 /nfs/dbraw/zinc/67/92/48/386679248.db2.gz HCGOBPUSIBTNRV-UHFFFAOYSA-N 0 0 201.052 3.005 50 30 BGEARN CC(C)(C)CC(=O)c1ccccc1C#N ZINC000002514138 371125077 /nfs/dbraw/zinc/12/50/77/371125077.db2.gz OYQMSIHPSQKJMX-UHFFFAOYSA-N 0 0 201.269 3.177 50 30 BGEARN CC(C)(C)CC(=O)c1cccc(C#N)c1 ZINC000002514139 371277410 /nfs/dbraw/zinc/27/74/10/371277410.db2.gz ITTQOQAHLXIANI-UHFFFAOYSA-N 0 0 201.269 3.177 50 30 BGEARN CC(C)(C)CC(=O)c1ccc(C#N)cc1 ZINC000002514140 371140487 /nfs/dbraw/zinc/14/04/87/371140487.db2.gz CVJXFSMSODVEKY-UHFFFAOYSA-N 0 0 201.269 3.177 50 30 BGEARN CCC(C)(C)C(=O)c1ccccc1C#N ZINC000002514180 168270711 /nfs/dbraw/zinc/27/07/11/168270711.db2.gz YGVNXUHHGVNJFA-UHFFFAOYSA-N 0 0 201.269 3.177 50 30 BGEARN CCC(C)(C)C(=O)c1cccc(C#N)c1 ZINC000002514181 168270468 /nfs/dbraw/zinc/27/04/68/168270468.db2.gz HYFXXDVUMWFGPE-UHFFFAOYSA-N 0 0 201.269 3.177 50 30 BGEARN CCC(C)(C)C(=O)c1ccc(C#N)cc1 ZINC000002514182 168271051 /nfs/dbraw/zinc/27/10/51/168271051.db2.gz BZAILRPPXKVCQH-UHFFFAOYSA-N 0 0 201.269 3.177 50 30 BGEARN N#Cc1ccccc1C(=O)C1CCCCC1 ZINC000002514395 398313777 /nfs/dbraw/zinc/31/37/77/398313777.db2.gz CMKDXXFUHQRPIQ-UHFFFAOYSA-N 0 0 213.280 3.321 50 30 BGEARN N#Cc1cccc(C(=O)C2CCCCC2)c1 ZINC000002514396 181134742 /nfs/dbraw/zinc/13/47/42/181134742.db2.gz ZBSJNGQDXHAFOF-UHFFFAOYSA-N 0 0 213.280 3.321 50 30 BGEARN N#Cc1ccc(C(=O)C2CCCCC2)cc1 ZINC000002514397 181096885 /nfs/dbraw/zinc/09/68/85/181096885.db2.gz PJPMXOBAIYBRRR-UHFFFAOYSA-N 0 0 213.280 3.321 50 30 BGEARN N#Cc1ccccc1C(=O)CCc1ccccc1 ZINC000002516316 187756166 /nfs/dbraw/zinc/75/61/66/187756166.db2.gz JFEDUKJYCRYKIZ-UHFFFAOYSA-N 0 0 235.286 3.374 50 30 BGEARN N#Cc1cccc(C(=O)CCc2ccccc2)c1 ZINC000002516317 181134749 /nfs/dbraw/zinc/13/47/49/181134749.db2.gz IXURKHAXPCDSMF-UHFFFAOYSA-N 0 0 235.286 3.374 50 30 BGEARN N#Cc1ccc(C(=O)CCc2ccccc2)cc1 ZINC000002516318 181096888 /nfs/dbraw/zinc/09/68/88/181096888.db2.gz YMAGLWWQIMRLOA-UHFFFAOYSA-N 0 0 235.286 3.374 50 30 BGEARN O/N=C/c1cccc(Oc2ccccc2)c1 ZINC000002518615 383969778 /nfs/dbraw/zinc/96/97/78/383969778.db2.gz RBJVECPZAOPMNW-GXDHUFHOSA-N 0 0 213.236 3.287 50 30 BGEARN CCCCCCOc1ccc(C#N)c(C#N)c1 ZINC000002522739 371568218 /nfs/dbraw/zinc/56/82/18/371568218.db2.gz BMXSATBWGFIAPA-UHFFFAOYSA-N 0 0 228.295 3.389 50 30 BGEARN N#Cc1cccc(OCc2ccccc2)c1 ZINC000002525468 181142419 /nfs/dbraw/zinc/14/24/19/181142419.db2.gz VLZQTLUSPQUQLC-UHFFFAOYSA-N 0 0 209.248 3.137 50 30 BGEARN COc1ccc(Nc2cccc(C#N)c2)cc1 ZINC000002527497 205457363 /nfs/dbraw/zinc/45/73/63/205457363.db2.gz YGKSTQAVTJYOJT-UHFFFAOYSA-N 0 0 224.263 3.310 50 30 BGEARN N#CCc1ccc(Cl)cc1C(F)(F)F ZINC000002527764 188100577 /nfs/dbraw/zinc/10/05/77/188100577.db2.gz MLJVBFZNPNMMCP-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN N#CCc1cc(Cl)cc(C(F)(F)F)c1 ZINC000002527773 181048213 /nfs/dbraw/zinc/04/82/13/181048213.db2.gz OGYGRYBLLSUSDE-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN N#Cc1cc(Cl)cc(C(F)(F)F)c1 ZINC000002527777 181086372 /nfs/dbraw/zinc/08/63/72/181086372.db2.gz RLHYYDKFOQSWIB-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 BGEARN N#CCc1c(F)ccc(Cl)c1Cl ZINC000002527797 181047114 /nfs/dbraw/zinc/04/71/14/181047114.db2.gz VWYOHSANHXLZAC-UHFFFAOYSA-N 0 0 204.031 3.199 50 30 BGEARN N#CCc1ccc(Cc2ccccc2)cc1 ZINC000002528067 188101180 /nfs/dbraw/zinc/10/11/80/188101180.db2.gz RNZDBGKQDKFAPR-UHFFFAOYSA-N 0 0 207.276 3.343 50 30 BGEARN N#Cc1ccc(Cl)cc1C(F)(F)F ZINC000002528206 371568995 /nfs/dbraw/zinc/56/89/95/371568995.db2.gz GRNQHTXPUDZMGB-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 BGEARN N#Cc1cccc(C(F)(F)F)c1Cl ZINC000002528372 181136732 /nfs/dbraw/zinc/13/67/32/181136732.db2.gz GANPUEIPQFDYQA-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 BGEARN N#CCc1cccc(C(F)(F)F)c1Cl ZINC000002528374 181048857 /nfs/dbraw/zinc/04/88/57/181048857.db2.gz QQKIPJWEPDGSLQ-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN N#CCc1ccc(Cl)c(C(F)(F)F)c1 ZINC000002528393 205457550 /nfs/dbraw/zinc/45/75/50/205457550.db2.gz VHHNQKBCGYUWAM-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN N#Cc1ccc(-c2ccc(C=O)cc2)cc1 ZINC000002528934 181095527 /nfs/dbraw/zinc/09/55/27/181095527.db2.gz RCQRVCXPHMXSRD-UHFFFAOYSA-N 0 0 207.232 3.038 50 30 BGEARN O=C1C=C(c2ccccc2)COc2ccccc21 ZINC000002529357 342722853 /nfs/dbraw/zinc/72/28/53/342722853.db2.gz LYRKKDMDGRCXGP-UHFFFAOYSA-N 0 0 236.270 3.345 50 30 BGEARN c1ccc2c(c1)[nH]c1cccc(OC[C@@H]3CO3)c12 ZINC000002529779 383972092 /nfs/dbraw/zinc/97/20/92/383972092.db2.gz SVWKIGRDISDRLO-JTQLQIEISA-N 0 0 239.274 3.099 50 30 in-vitro BGEARN N#Cc1c(Cl)cccc1C(F)(F)F ZINC000002529870 181073480 /nfs/dbraw/zinc/07/34/80/181073480.db2.gz DFPYRBFQHBGIKI-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 BGEARN CCOC(=O)[C@@H](C#N)c1cccc2ccccc21 ZINC000002530058 170244725 /nfs/dbraw/zinc/24/47/25/170244725.db2.gz KKTUFQSUPDWXSB-AWEZNQCLSA-N 0 0 239.274 3.010 50 30 BGEARN C/C=C/C(F)(F)C(F)(F)C(F)(F)F ZINC000002530854 342722889 /nfs/dbraw/zinc/72/28/89/342722889.db2.gz HVOUHYGSLBPLGT-NSCUHMNNSA-N 0 0 210.092 3.395 50 30 BGEARN COc1ccc(C#Cc2ccccc2)cc1 ZINC000002531039 175051390 /nfs/dbraw/zinc/05/13/90/175051390.db2.gz BXXYBNVPUWTQFR-UHFFFAOYSA-N 0 0 208.260 3.095 50 30 BGEARN Fc1cc(F)c(F)c(C(F)(F)F)c1F ZINC000002539481 342723396 /nfs/dbraw/zinc/72/33/96/342723396.db2.gz ZVPAJILXQHMKMT-UHFFFAOYSA-N 0 0 218.071 3.262 50 30 BGEARN N#Cc1ccc(C(F)(F)F)c(Cl)c1 ZINC000002540163 188455991 /nfs/dbraw/zinc/45/59/91/188455991.db2.gz IWZFPSVQIDJRAD-UHFFFAOYSA-N 0 0 205.566 3.230 50 30 BGEARN N/C(=N\O)c1cc2ccccc2c2ccccc12 ZINC000002547386 181180801 /nfs/dbraw/zinc/18/08/01/181180801.db2.gz ZDHLPYXRSPWJRR-UHFFFAOYSA-N 0 0 236.274 3.088 50 30 BGEARN C=CCOCc1ccccc1Br ZINC000002548247 384585654 /nfs/dbraw/zinc/58/56/54/384585654.db2.gz WBVJSBVYPDCMEW-UHFFFAOYSA-N 0 0 227.101 3.152 50 30 BGEARN C=C(CCC)C(=O)OCc1ccccc1 ZINC000002548251 191110239 /nfs/dbraw/zinc/11/02/39/191110239.db2.gz VVMMMVHSJPQPMA-UHFFFAOYSA-N 0 0 204.269 3.086 50 30 BGEARN CC(C)(C)c1ccc(C(=O)CC#N)cc1 ZINC000002556138 188455975 /nfs/dbraw/zinc/45/59/75/188455975.db2.gz LKZFEKFWLCDIBF-UHFFFAOYSA-N 0 0 201.269 3.080 50 30 BGEARN N#Cc1ccc(-c2ccccc2[N+](=O)[O-])cc1 ZINC000002556910 181095793 /nfs/dbraw/zinc/09/57/93/181095793.db2.gz LZUDBRIMDISCJM-UHFFFAOYSA-N 0 0 224.219 3.133 50 30 BGEARN N#Cc1ccc(-c2ccc([N+](=O)[O-])cc2)cc1 ZINC000002556911 181095211 /nfs/dbraw/zinc/09/52/11/181095211.db2.gz QHWXJDVNOZETQM-UHFFFAOYSA-N 0 0 224.219 3.133 50 30 BGEARN N#Cc1c(Cl)nc2ccccc2c1Cl ZINC000002557709 181073409 /nfs/dbraw/zinc/07/34/09/181073409.db2.gz NYSSRDZZLIOHHI-UHFFFAOYSA-N 0 0 223.062 3.413 50 30 BGEARN O=C(/C=C/c1c[nH]c2ccccc12)C(F)(F)F ZINC000002557924 383974007 /nfs/dbraw/zinc/97/40/07/383974007.db2.gz NVKOBNNCHGLNGA-AATRIKPKSA-N 0 0 239.196 3.313 50 30 BGEARN N#Cc1c(C(F)F)cc(C(F)F)[nH]c1=S ZINC000002558560 181072926 /nfs/dbraw/zinc/07/29/26/181072926.db2.gz CETDYEUSCWNRIF-UHFFFAOYSA-N 0 0 236.193 3.117 50 30 BGEARN N#Cc1c(C2CC2)cc(C(F)F)[nH]c1=S ZINC000002558564 181072918 /nfs/dbraw/zinc/07/29/18/181072918.db2.gz JZMOTFLWLJGWNJ-UHFFFAOYSA-N 0 0 226.251 3.057 50 30 BGEARN C=CCOc1ccc2ccccc2c1C=O ZINC000002559822 191109582 /nfs/dbraw/zinc/10/95/82/191109582.db2.gz LWQBRUUHCKGAEN-UHFFFAOYSA-N 0 0 212.248 3.217 50 30 BGEARN N#CCc1ccc(C(F)(F)F)c(F)c1F ZINC000002560166 187410066 /nfs/dbraw/zinc/41/00/66/187410066.db2.gz SNKKNZSEHMTPEK-UHFFFAOYSA-N 0 0 221.128 3.050 50 30 BGEARN N#Cc1cccc(SC(F)(F)F)c1 ZINC000002560228 371580415 /nfs/dbraw/zinc/58/04/15/371580415.db2.gz CIIUZJBOSHGHSN-UHFFFAOYSA-N 0 0 203.188 3.170 50 30 BGEARN N#CCc1ccccc1SC(F)(F)F ZINC000002560241 188101240 /nfs/dbraw/zinc/10/12/40/188101240.db2.gz IVQSJULZJSTFJM-UHFFFAOYSA-N 0 0 217.215 3.365 50 30 BGEARN 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N#Cc1ccc(OCCc2ccccc2)cc1 ZINC000002875879 181127382 /nfs/dbraw/zinc/12/73/82/181127382.db2.gz IVGUIZHVKSZZPB-UHFFFAOYSA-N 0 0 223.275 3.180 50 30 BGEARN N#Cc1cccc(OCc2ccccc2F)c1 ZINC000002876017 181142349 /nfs/dbraw/zinc/14/23/49/181142349.db2.gz FQXAYWJOOYPYRB-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN N#Cc1ccccc1OCc1ccccc1F ZINC000002876666 181150031 /nfs/dbraw/zinc/15/00/31/181150031.db2.gz GNDGJXGADSBQRJ-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN N#Cc1ccc(OCc2cccc(F)c2)cc1 ZINC000002877049 181128275 /nfs/dbraw/zinc/12/82/75/181128275.db2.gz ZAAMMXIRNCLZKU-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN C#CCOc1c(C=O)cc(C)cc1C(C)(C)C ZINC000002877815 191113949 /nfs/dbraw/zinc/11/39/49/191113949.db2.gz LZTMNTOEFKVDDR-UHFFFAOYSA-N 0 0 230.307 3.117 50 30 BGEARN C=C(C)COc1c(Cl)cc(C=O)cc1OC ZINC000002878080 388481524 /nfs/dbraw/zinc/48/15/24/388481524.db2.gz OGTYUJWHNCMSAO-UHFFFAOYSA-N 0 0 240.686 3.116 50 30 BGEARN C=CCSc1nnc2sc3ccccc3n12 ZINC000002878952 384672262 /nfs/dbraw/zinc/67/22/62/384672262.db2.gz HFZKXLDINQAKRE-UHFFFAOYSA-N 0 0 247.348 3.222 50 30 BGEARN N#Cc1ccccc1OCc1ccc(F)cc1 ZINC000002882065 181150229 /nfs/dbraw/zinc/15/02/29/181150229.db2.gz PDZZBICTPQZUOV-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN Cc1ccc(COc2ccc(C#N)cc2)cc1 ZINC000002887579 188275749 /nfs/dbraw/zinc/27/57/49/188275749.db2.gz SGYKUTWOKJLPRU-UHFFFAOYSA-N 0 0 223.275 3.446 50 30 BGEARN N#Cc1cccc(OCc2ccc(F)cc2)c1 ZINC000002890714 181142907 /nfs/dbraw/zinc/14/29/07/181142907.db2.gz BNJNVYMMSDROJE-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN N#CCSc1nc(-c2ccccc2)cs1 ZINC000002890935 187299878 /nfs/dbraw/zinc/29/98/78/187299878.db2.gz URSIHXVFHUUAQS-UHFFFAOYSA-N 0 0 232.333 3.426 50 30 BGEARN N#Cc1ccc(OCc2ccc(F)cc2)cc1 ZINC000002891104 181128339 /nfs/dbraw/zinc/12/83/39/181128339.db2.gz XRYRTHRDVUSSMA-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN C=CCCCC(=O)OCc1ccc(F)cc1F ZINC000002893019 187320359 /nfs/dbraw/zinc/32/03/59/187320359.db2.gz JZUVJEQVSGOYBX-UHFFFAOYSA-N 0 0 240.249 3.364 50 30 BGEARN C#Cc1cc(C#C)c(OCCC)cc1OCCC ZINC000002896176 188275820 /nfs/dbraw/zinc/27/58/20/188275820.db2.gz SNLIUIFOXYRBHV-UHFFFAOYSA-N 0 0 242.318 3.227 50 30 BGEARN COc1ccc(/C=C/C=C/C=C/C(C)=O)cc1 ZINC000002905620 175047494 /nfs/dbraw/zinc/04/74/94/175047494.db2.gz QMLCFYORGOXVOR-OKWWDJPNSA-N 0 0 228.291 3.410 50 30 BGEARN N#Cc1cccc(NC(=O)Nc2cccs2)c1 ZINC000002908192 181140924 /nfs/dbraw/zinc/14/09/24/181140924.db2.gz DWLDQGOJXWJQSP-UHFFFAOYSA-N 0 0 243.291 3.264 50 30 BGEARN N#Cc1ccccc1NC(=O)Nc1cccs1 ZINC000002908193 181148046 /nfs/dbraw/zinc/14/80/46/181148046.db2.gz MYUGZUAHSOWGTR-UHFFFAOYSA-N 0 0 243.291 3.264 50 30 BGEARN C=CC#CC(C)(C)c1ccc(OC(C)=O)c(C)c1 ZINC000002908814 343272624 /nfs/dbraw/zinc/27/26/24/343272624.db2.gz STKDGXQGIWXTNQ-UHFFFAOYSA-N 0 0 242.318 3.387 50 30 BGEARN CCCCCCCCCSc1nc(N)n[nH]1 ZINC000002911724 136207958 /nfs/dbraw/zinc/20/79/58/136207958.db2.gz LVDBFSNMSYAADT-UHFFFAOYSA-N 0 0 242.392 3.230 50 30 BGEARN C=CCSc1nc(C)c2cc(OC)ccc2n1 ZINC000002958411 188537302 /nfs/dbraw/zinc/53/73/02/188537302.db2.gz BJQFOBHZMZZZTN-UHFFFAOYSA-N 0 0 246.335 3.225 50 30 BGEARN O=C1c2ccccc2N/C1=C\c1ccccc1 ZINC000003001673 342729095 /nfs/dbraw/zinc/72/90/95/342729095.db2.gz AKFPHXCDBVJHSP-UVTDQMKNSA-N 0 0 221.259 3.336 50 30 BGEARN CCCCCCCCC[C@H](O)CCCO ZINC000003033118 168651984 /nfs/dbraw/zinc/65/19/84/168651984.db2.gz ZJEHYUMQZWREEO-ZDUSSCGKSA-N 0 0 216.365 3.261 50 30 BGEARN CCCCCCCCC[C@@H](O)CCCO ZINC000003033120 346543167 /nfs/dbraw/zinc/54/31/67/346543167.db2.gz ZJEHYUMQZWREEO-CYBMUJFWSA-N 0 0 216.365 3.261 50 30 BGEARN N#CCc1ccc(C(=O)c2ccc(F)cc2)s1 ZINC000003048812 383995777 /nfs/dbraw/zinc/99/57/77/383995777.db2.gz BEIJTQAVHICJOC-UHFFFAOYSA-N 0 0 245.278 3.184 50 30 BGEARN COc1nc(-c2ccccc2Cl)ccc1C#N ZINC000003051190 175388699 /nfs/dbraw/zinc/38/86/99/175388699.db2.gz DBVIAWHFMZBCOF-UHFFFAOYSA-N 0 0 244.681 3.282 50 30 BGEARN CC1=C(Cl)C(=O)C(C(C)(C)C)=C(Cl)C1=O ZINC000003051947 168087742 /nfs/dbraw/zinc/08/77/42/168087742.db2.gz PXZFLFQGPRHLQC-UHFFFAOYSA-N 0 0 247.121 3.190 50 30 BGEARN Cc1cccc(/N=C/c2ccc([N+](=O)[O-])cc2)n1 ZINC000003062517 342800075 /nfs/dbraw/zinc/80/00/75/342800075.db2.gz FARGESVKDHJORO-NTEUORMPSA-N 0 0 241.250 3.049 50 30 BGEARN CCCCCCCC(=O)n1nnc2ccccc21 ZINC000003065201 357337276 /nfs/dbraw/zinc/33/72/76/357337276.db2.gz QIYQQEDMCSJOAC-UHFFFAOYSA-N 0 0 245.326 3.432 50 30 BGEARN CCCOc1ccc(-c2ccc(C#N)cn2)cc1 ZINC000003065686 169316248 /nfs/dbraw/zinc/31/62/48/169316248.db2.gz KEXQRNVADWXZIV-UHFFFAOYSA-N 0 0 238.290 3.409 50 30 BGEARN Clc1cccc(Cl)c1NC1=NCCC1 ZINC000003066900 342800298 /nfs/dbraw/zinc/80/02/98/342800298.db2.gz ZBALZMHKFBREEV-UHFFFAOYSA-N 0 0 229.110 3.407 50 30 BGEARN N#CC(Cl)(Cl)C(Cl)(Cl)Cl ZINC000003075409 181027638 /nfs/dbraw/zinc/02/76/38/181027638.db2.gz KWZPNWCXKTZUJZ-UHFFFAOYSA-N 0 0 227.305 3.054 50 30 BGEARN Oc1ccc(/N=C/C=N/c2ccc(O)cc2)cc1 ZINC000003091552 183267963 /nfs/dbraw/zinc/26/79/63/183267963.db2.gz ARIIAXPLJDKFOI-KAVGSWPWSA-N 0 0 240.262 3.203 50 30 BGEARN C[C@@H](CC#N)C(=O)c1ccc(Cl)cc1 ZINC000003097123 187927314 /nfs/dbraw/zinc/92/73/14/187927314.db2.gz FBTPRYCHGBZBCL-QMMMGPOBSA-N 0 0 207.660 3.072 50 30 BGEARN C[C@H](CC#N)C(=O)c1ccc(Cl)cc1 ZINC000003097124 342730378 /nfs/dbraw/zinc/73/03/78/342730378.db2.gz FBTPRYCHGBZBCL-MRVPVSSYSA-N 0 0 207.660 3.072 50 30 BGEARN C=CCSc1ncc2c3ccccc3[nH]c2n1 ZINC000003098349 346227966 /nfs/dbraw/zinc/22/79/66/346227966.db2.gz NSUJNQRMHHXGKR-UHFFFAOYSA-N 0 0 241.319 3.389 50 30 BGEARN Cc1ccc(SN=C2C=CC(=O)C=C2)cc1 ZINC000003098763 388363622 /nfs/dbraw/zinc/36/36/22/388363622.db2.gz RXOFIKNXOJOWSK-UHFFFAOYSA-N 0 0 229.304 3.138 50 30 BGEARN Oc1ccc(/C=N/c2ccc(Cl)cn2)cc1 ZINC000003100020 183267420 /nfs/dbraw/zinc/26/74/20/183267420.db2.gz CRKJBYMMJYTRLT-VGOFMYFVSA-N 0 0 232.670 3.191 50 30 BGEARN C/C=C/CSc1nc(C)c(C(C)=O)cc1C#N ZINC000003104313 187245781 /nfs/dbraw/zinc/24/57/81/187245781.db2.gz OKHZZDGNKVIAJE-SNAWJCMRSA-N 0 0 246.335 3.133 50 30 BGEARN CCCCCCCCCNC(=O)CC[C@@H](C)O ZINC000003105730 342730406 /nfs/dbraw/zinc/73/04/06/342730406.db2.gz PQYMRHJTUATPQL-CYBMUJFWSA-N 0 0 243.391 3.014 50 30 BGEARN CCCCCCCCCNC(=O)CC[C@H](C)O ZINC000003105732 342730424 /nfs/dbraw/zinc/73/04/24/342730424.db2.gz PQYMRHJTUATPQL-ZDUSSCGKSA-N 0 0 243.391 3.014 50 30 BGEARN CCCCOP(=O)(CC#N)OCCCC ZINC000003105930 168908577 /nfs/dbraw/zinc/90/85/77/168908577.db2.gz ZYNRYCAGYPJKAZ-UHFFFAOYSA-N 0 0 233.248 3.336 50 30 BGEARN O=C(/C=C/N(O)c1ccccc1)c1ccccc1 ZINC000003107444 384000448 /nfs/dbraw/zinc/00/04/48/384000448.db2.gz DUWQWTUTGYIHIR-VAWYXSNFSA-N 0 0 239.274 3.279 50 30 BGEARN CCCCCCCn1cnc2ccccc2c1=O ZINC000003108513 371875283 /nfs/dbraw/zinc/87/52/83/371875283.db2.gz HKDOQQYMNWPUBN-UHFFFAOYSA-N 0 0 244.338 3.367 50 30 BGEARN N#CCCn1c2ccccc2nc1-c1ccccn1 ZINC000003112858 188156820 /nfs/dbraw/zinc/15/68/20/188156820.db2.gz GGBARRSYOUGBHJ-UHFFFAOYSA-N 0 0 248.289 3.012 50 30 BGEARN C[C@]12O[C@@]1(C)[C@@]1(C)CCCC(C)(C)[C@@H]1CC2=O ZINC000003115922 371877278 /nfs/dbraw/zinc/87/72/78/371877278.db2.gz ONFJSBCJIDWQDS-HPEDKQMDSA-N 0 0 236.355 3.339 50 30 BGEARN C=CCSc1snnc1-c1ccccc1 ZINC000003118889 166429020 /nfs/dbraw/zinc/42/90/20/166429020.db2.gz QHNZUOIGWRURRQ-UHFFFAOYSA-N 0 0 234.349 3.483 50 30 BGEARN Cc1cccc(C=C2C(=O)c3ccccc3C2=O)c1 ZINC000003122152 187410201 /nfs/dbraw/zinc/41/02/01/187410201.db2.gz HFMFXEJUFXZOHP-UHFFFAOYSA-N 0 0 248.281 3.458 50 30 BGEARN C#CCCc1ccccc1Br ZINC000003123646 166152976 /nfs/dbraw/zinc/15/29/76/166152976.db2.gz FHUCUZDWVZKJKI-UHFFFAOYSA-N 0 0 209.086 3.015 50 30 BGEARN N#Cc1cc2ccc1CCc1ccc(cc1)CC2 ZINC000003124723 181094116 /nfs/dbraw/zinc/09/41/16/181094116.db2.gz BOVMPLZSIIZTJN-UHFFFAOYSA-N 0 0 233.314 3.442 50 30 BGEARN C#CCSc1nc(-c2ccc(Cl)cc2)c[nH]1 ZINC000003126925 187273368 /nfs/dbraw/zinc/27/33/68/187273368.db2.gz LQVVTGAXIASFBE-UHFFFAOYSA-N 0 0 248.738 3.455 50 30 BGEARN CSc1nc(-c2ccc(F)cc2)ccc1C#N ZINC000003128338 371880762 /nfs/dbraw/zinc/88/07/62/371880762.db2.gz DYHAWXBFWPONDW-UHFFFAOYSA-N 0 0 244.294 3.481 50 30 BGEARN COc1ccc(-c2ccc(C#N)c(Cl)n2)cc1 ZINC000003128457 175032685 /nfs/dbraw/zinc/03/26/85/175032685.db2.gz PELDIRQBLYTDBQ-UHFFFAOYSA-N 0 0 244.681 3.282 50 30 BGEARN O=C(/C=C/c1ccc(Cl)cc1)[C@@]12CCC[C@@H]1O2 ZINC000003129364 385242480 /nfs/dbraw/zinc/24/24/80/385242480.db2.gz HBAJHGLMERDARC-NSDHSQQOSA-N 0 0 248.709 3.244 50 30 BGEARN C=C(C)COC(OCC(=C)C)OCC(=C)C ZINC000003132344 346556491 /nfs/dbraw/zinc/55/64/91/346556491.db2.gz MNQKGOKPECWEFQ-UHFFFAOYSA-N 0 0 226.316 3.048 50 30 BGEARN C=C(Cl)CP(=O)(OCC)OCC ZINC000003132347 346556253 /nfs/dbraw/zinc/55/62/53/346556253.db2.gz XXQBZWQBHJPOAS-UHFFFAOYSA-N 0 0 212.613 3.005 50 30 BGEARN N#Cc1ccccc1[C@@H](C#N)c1ccccc1 ZINC000003133301 136207992 /nfs/dbraw/zinc/20/79/92/136207992.db2.gz FVQZELZNBUVEQG-HNNXBMFYSA-N 0 0 218.259 3.214 50 30 BGEARN C=CCSc1ncc(-c2ccccc2)cn1 ZINC000003133758 166428643 /nfs/dbraw/zinc/42/86/43/166428643.db2.gz KBKQOCUSMSJMJG-UHFFFAOYSA-N 0 0 228.320 3.422 50 30 BGEARN CCCCCCCCc1cccc[n+]1[O-] ZINC000003133982 388366072 /nfs/dbraw/zinc/36/60/72/388366072.db2.gz KVXGKMCCQSZNLH-UHFFFAOYSA-N 0 0 207.317 3.223 50 30 BGEARN CO/N=C/C(C)(C)Sc1ccccc1 ZINC000003134232 388365904 /nfs/dbraw/zinc/36/59/04/388365904.db2.gz KAPUESXTQGSVCN-FMIVXFBMSA-N 0 0 209.314 3.190 50 30 BGEARN CO/N=C/C(C)(C)Sc1ccc(C)cc1 ZINC000003134242 388365815 /nfs/dbraw/zinc/36/58/15/388365815.db2.gz WCWCTKSTPRSAHH-UKTHLTGXSA-N 0 0 223.341 3.498 50 30 BGEARN Cc1ccc(Nc2nc(C)ccc2C#N)cc1 ZINC000003158781 371892667 /nfs/dbraw/zinc/89/26/67/371892667.db2.gz WKXOFCZQEVEXKD-UHFFFAOYSA-N 0 0 223.279 3.314 50 30 BGEARN CC1(C)CC(=O)C(=Cc2ccccc2)C(=O)C1 ZINC000003158926 383999282 /nfs/dbraw/zinc/99/92/82/383999282.db2.gz OWPZEMRCLRZIKX-UHFFFAOYSA-N 0 0 228.291 3.028 50 30 BGEARN CCCC[C@@]1(C(=O)OCC)O[C@H]1c1ccccc1 ZINC000003159638 344520688 /nfs/dbraw/zinc/52/06/88/344520688.db2.gz FZOWXTHOBJFOIQ-DZGCQCFKSA-N 0 0 248.322 3.250 50 30 BGEARN N#Cc1ccccc1NC(=O)NC1CCCCC1 ZINC000003159690 181148432 /nfs/dbraw/zinc/14/84/32/181148432.db2.gz ZKHOJZXWQOHKMP-UHFFFAOYSA-N 0 0 243.310 3.012 50 30 BGEARN N#Cc1cccc(Oc2ccc(F)cc2)c1C#N ZINC000003159720 181143262 /nfs/dbraw/zinc/14/32/62/181143262.db2.gz FVFWVXHFEWTVLU-UHFFFAOYSA-N 0 0 238.221 3.361 50 30 BGEARN CCCCCCCCNC(=O)c1cccnc1 ZINC000003159737 136208033 /nfs/dbraw/zinc/20/80/33/136208033.db2.gz JSIDBRSPTZXMGO-UHFFFAOYSA-N 0 0 234.343 3.172 50 30 BGEARN CCCCCCCCNC(=O)c1ccncc1 ZINC000003159751 136208042 /nfs/dbraw/zinc/20/80/42/136208042.db2.gz VFIYYYJRSKJECJ-UHFFFAOYSA-N 0 0 234.343 3.172 50 30 BGEARN CC(=O)Nc1ccc(/N=C/c2ccccc2)cc1 ZINC000003160390 342731161 /nfs/dbraw/zinc/73/11/61/342731161.db2.gz ZVEHRCANNFQBHX-LFIBNONCSA-N 0 0 238.290 3.396 50 30 BGEARN CC1(C)CC(=O)C(=Cc2cccs2)C(=O)C1 ZINC000003160930 167882777 /nfs/dbraw/zinc/88/27/77/167882777.db2.gz GVGQBDWTZXXAIL-UHFFFAOYSA-N 0 0 234.320 3.090 50 30 BGEARN CCCCCCCc1nc(C)c(O)c(C)n1 ZINC000003161491 346870610 /nfs/dbraw/zinc/87/06/10/346870610.db2.gz FAGKNONRSWRKMQ-UHFFFAOYSA-N 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CSC(=Nc1cccc([N+](=O)[O-])c1)SC ZINC000003171026 487481836 /nfs/dbraw/zinc/48/18/36/487481836.db2.gz BJEJTQFAZBEING-UHFFFAOYSA-N 0 0 242.325 3.308 50 30 BGEARN COc1ccccc1NC1(C#N)CCCCC1 ZINC000003171366 175336807 /nfs/dbraw/zinc/33/68/07/175336807.db2.gz KQKOKVATHPMBGT-UHFFFAOYSA-N 0 0 230.311 3.334 50 30 BGEARN CCN(CC)/C(C)=N/C(=S)Nc1ccccc1 ZINC000003172757 342731157 /nfs/dbraw/zinc/73/11/57/342731157.db2.gz HTBQSWLPWJFGNP-SDNWHVSQSA-N 0 0 249.383 3.144 50 30 BGEARN N#Cc1cc(-c2ccc(Cl)cc2)oc1N ZINC000003173481 181081117 /nfs/dbraw/zinc/08/11/17/181081117.db2.gz MXGPVKXKRRYSCC-UHFFFAOYSA-N 0 0 218.643 3.054 50 30 BGEARN Cc1nc([C@@H](C#N)c2ccccc2)cs1 ZINC000003174551 180032607 /nfs/dbraw/zinc/03/26/07/180032607.db2.gz HJFPRMHVHXBKFI-NSHDSACASA-N 0 0 214.293 3.107 50 30 BGEARN Cc1nc([C@H](C#N)c2ccccc2)cs1 ZINC000003174552 180047749 /nfs/dbraw/zinc/04/77/49/180047749.db2.gz HJFPRMHVHXBKFI-LLVKDONJSA-N 0 0 214.293 3.107 50 30 BGEARN CCCSc1nc(C)c(C)c(C)c1C#N ZINC000003186181 169341399 /nfs/dbraw/zinc/34/13/99/169341399.db2.gz SPIBQRQTSNWQFC-UHFFFAOYSA-N 0 0 220.341 3.381 50 30 BGEARN Cc1ccc(N2C(=N)c3ccccc3C2C#N)cc1 ZINC000003187604 343272798 /nfs/dbraw/zinc/27/27/98/343272798.db2.gz IOJNEJJGASTYJW-HNNXBMFYSA-N 0 0 247.301 3.405 50 30 BGEARN Cc1ccc(N2C(=N)c3ccccc3C2C#N)cc1 ZINC000003187606 343272999 /nfs/dbraw/zinc/27/29/99/343272999.db2.gz IOJNEJJGASTYJW-OAHLLOKOSA-N 0 0 247.301 3.405 50 30 BGEARN Fc1ccc(/C=N/c2ccc3c(c2)OCO3)cc1 ZINC000003189006 342731399 /nfs/dbraw/zinc/73/13/99/342731399.db2.gz SJFSAXDYELOCKW-LZYBPNLTSA-N 0 0 243.237 3.305 50 30 BGEARN C=C(C)c1cc2cc(C(C)=O)c(O)cc2o1 ZINC000003197734 384793860 /nfs/dbraw/zinc/79/38/60/384793860.db2.gz OPUFDNZTKHPZHM-UHFFFAOYSA-N 0 0 216.236 3.374 50 30 biogenic,in-vitro BGEARN OCCC#Cc1ccc(C2CCCCC2)cc1 ZINC000003199705 183041979 /nfs/dbraw/zinc/04/19/79/183041979.db2.gz PNJRGDZUMNBBER-UHFFFAOYSA-N 0 0 228.335 3.468 50 30 BGEARN CC(C)(C)C(=O)[C@@H]1O[C@@H]1c1ccc(Cl)cc1 ZINC000003203249 351998585 /nfs/dbraw/zinc/99/85/85/351998585.db2.gz SWVNSDLIZQFPPN-GHMZBOCLSA-N 0 0 238.714 3.395 50 30 BGEARN C=CCNC(=S)Nc1ccc(C)cc1Cl ZINC000003203466 166396759 /nfs/dbraw/zinc/39/67/59/166396759.db2.gz YAOODULDMIJFJB-UHFFFAOYSA-N 0 0 240.759 3.121 50 30 BGEARN CCC(=O)N=C(c1ccccc1)c1ccccc1 ZINC000003203590 168227404 /nfs/dbraw/zinc/22/74/04/168227404.db2.gz BRTSAAWJKSZUPT-UHFFFAOYSA-N 0 0 237.302 3.461 50 30 BGEARN CCN(/C=C/C(=O)C(F)(F)F)c1ccccc1 ZINC000003206832 371914823 /nfs/dbraw/zinc/91/48/23/371914823.db2.gz QEKUAEDZCBFOJZ-CMDGGOBGSA-N 0 0 243.228 3.158 50 30 BGEARN CN1c2ccccc2C(C)(C)/C1=C\C(=O)C1CC1 ZINC000003210879 371918028 /nfs/dbraw/zinc/91/80/28/371918028.db2.gz LMRHSOASWKBFFS-XNTDXEJSSA-N 0 0 241.334 3.277 50 30 BGEARN O=C(C=CNc1ccccc1Cl)C(F)(F)F ZINC000003223631 388369851 /nfs/dbraw/zinc/36/98/51/388369851.db2.gz SPPRCJYVRINYIA-AATRIKPKSA-N 0 0 249.619 3.397 50 30 BGEARN Cc1cccc(NC=CC(=O)C(F)(F)F)c1 ZINC000003223633 179121024 /nfs/dbraw/zinc/12/10/24/179121024.db2.gz AKBSGZSQJSOUSK-AATRIKPKSA-N 0 0 229.201 3.052 50 30 BGEARN O=C(C=CNc1ccc(Cl)cc1)C(F)(F)F ZINC000003223635 181834460 /nfs/dbraw/zinc/83/44/60/181834460.db2.gz OFSPSMLMSKQCCX-AATRIKPKSA-N 0 0 249.619 3.397 50 30 BGEARN CC(C)(C)c1ccc(OCCC#N)cc1 ZINC000003223891 187584980 /nfs/dbraw/zinc/58/49/80/187584980.db2.gz UOPNQUZHGDFIBT-UHFFFAOYSA-N 0 0 203.285 3.277 50 30 BGEARN Fc1ccc(F)c(NC2=NCCCCC2)c1 ZINC000003252100 371931951 /nfs/dbraw/zinc/93/19/51/371931951.db2.gz CYYMJRIPPDUOCY-UHFFFAOYSA-N 0 0 224.254 3.158 50 30 BGEARN C=CCN(CC=C)C(=O)/C=C/c1ccc(F)cc1 ZINC000003257469 166327199 /nfs/dbraw/zinc/32/71/99/166327199.db2.gz BWQUIJPMFRGLAE-JXMROGBWSA-N 0 0 245.297 3.040 50 30 BGEARN Fc1cccc(/C=N/N=C/c2cccc(F)c2)c1 ZINC000003261368 342731919 /nfs/dbraw/zinc/73/19/19/342731919.db2.gz YYMCVDNIIFNDJK-BEQMOXJMSA-N 0 0 244.244 3.418 50 30 in-vitro BGEARN Clc1ccccc1NC1=NCCCS1 ZINC000003261517 342732007 /nfs/dbraw/zinc/73/20/07/342732007.db2.gz KZRWKTXNDSCUHN-UHFFFAOYSA-N 0 0 226.732 3.054 50 30 BGEARN CCC(CC)C(=O)OCc1ccc(C#N)cc1 ZINC000003263306 168342654 /nfs/dbraw/zinc/34/26/54/168342654.db2.gz QLJYPLSLUBHQQJ-UHFFFAOYSA-N 0 0 231.295 3.038 50 30 BGEARN N#CCCNc1cccc(C(F)(F)F)c1 ZINC000003263915 342731847 /nfs/dbraw/zinc/73/18/47/342731847.db2.gz QUPPRGUWJCNCLM-UHFFFAOYSA-N 0 0 214.190 3.031 50 30 BGEARN Cc1ccc(NC2=NCCCS2)cc1Cl ZINC000003268217 178359399 /nfs/dbraw/zinc/35/93/99/178359399.db2.gz NGTRUJXCTVJOGS-UHFFFAOYSA-N 0 0 240.759 3.362 50 30 BGEARN N#CCc1nc(-c2cc(F)ccc2F)cs1 ZINC000003278562 187245939 /nfs/dbraw/zinc/24/59/39/187245939.db2.gz XRMYMZPVRXRFAY-UHFFFAOYSA-N 0 0 236.246 3.154 50 30 BGEARN Cc1ccsc1C(=O)Oc1ccc(C#N)cc1 ZINC000003279845 371939731 /nfs/dbraw/zinc/93/97/31/371939731.db2.gz MMBIZGUMURFEEF-UHFFFAOYSA-N 0 0 243.287 3.147 50 30 BGEARN N#Cc1ccc(COC(=O)CC2CCCC2)cc1 ZINC000003289811 371943851 /nfs/dbraw/zinc/94/38/51/371943851.db2.gz PMPBNTBLHKBVRZ-UHFFFAOYSA-N 0 0 243.306 3.182 50 30 BGEARN CC[C@@H](C)c1ccc(NC(=O)CC#N)cc1 ZINC000003290323 384003630 /nfs/dbraw/zinc/00/36/30/384003630.db2.gz DIGDCLRLKVCRCT-SNVBAGLBSA-N 0 0 216.284 3.052 50 30 BGEARN CC[C@H](C)c1ccc(NC(=O)CC#N)cc1 ZINC000003290325 384002900 /nfs/dbraw/zinc/00/29/00/384002900.db2.gz DIGDCLRLKVCRCT-JTQLQIEISA-N 0 0 216.284 3.052 50 30 BGEARN N#Cc1ccc(NC(=O)C2CCCCC2)cc1 ZINC000003314068 181117572 /nfs/dbraw/zinc/11/75/72/181117572.db2.gz ZUPADUUULHKTJR-UHFFFAOYSA-N 0 0 228.295 3.077 50 30 BGEARN N#Cc1ccc(COC(=O)C2CCCCC2)cc1 ZINC000003346594 371964313 /nfs/dbraw/zinc/96/43/13/371964313.db2.gz AHMLUMBDXYQGAY-UHFFFAOYSA-N 0 0 243.306 3.182 50 30 BGEARN C=CCn1c(C)cc(-c2csc(NC)n2)c1C ZINC000003358216 388374869 /nfs/dbraw/zinc/37/48/69/388374869.db2.gz MGQQQJKEVSUSJX-UHFFFAOYSA-N 0 0 247.367 3.456 50 30 BGEARN c1ccc(C(OC[C@H]2CO2)c2ccccc2)cc1 ZINC000003379450 183388119 /nfs/dbraw/zinc/38/81/19/183388119.db2.gz AMFIUYBZYJZWAU-OAHLLOKOSA-N 0 0 240.302 3.191 50 30 BGEARN c1ccc(C(OC[C@@H]2CO2)c2ccccc2)cc1 ZINC000003379453 183388104 /nfs/dbraw/zinc/38/81/04/183388104.db2.gz AMFIUYBZYJZWAU-HNNXBMFYSA-N 0 0 240.302 3.191 50 30 BGEARN Cc1ccc(C(=O)Nc2ccccc2C#N)cc1 ZINC000003422768 388378543 /nfs/dbraw/zinc/37/85/43/388378543.db2.gz JUIKXWAWMAJZRT-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN C[C@H]1CN=C(Nc2ccc(Cl)cc2)S1 ZINC000003426670 177279317 /nfs/dbraw/zinc/27/93/17/177279317.db2.gz WBCHBCZAMXRRNH-ZETCQYMHSA-N 0 0 226.732 3.052 50 30 BGEARN C[C@@H]1CN=C(Nc2ccc(Cl)cc2)S1 ZINC000003426676 176322920 /nfs/dbraw/zinc/32/29/20/176322920.db2.gz WBCHBCZAMXRRNH-SSDOTTSWSA-N 0 0 226.732 3.052 50 30 BGEARN C#CC(CC)(CC)NC(=O)c1cccc(Cl)c1 ZINC000003449154 166113514 /nfs/dbraw/zinc/11/35/14/166113514.db2.gz FUGSTPVDAAOUBL-UHFFFAOYSA-N 0 0 249.741 3.262 50 30 BGEARN Cc1ccsc1C(=O)Nc1cccc(C#N)c1 ZINC000003456577 179539946 /nfs/dbraw/zinc/53/99/46/179539946.db2.gz FFOBUACWHWOVIB-UHFFFAOYSA-N 0 0 242.303 3.181 50 30 BGEARN Cc1sc2ncnc(S[C@@H](C)C#N)c2c1C ZINC000003495389 180560173 /nfs/dbraw/zinc/56/01/73/180560173.db2.gz YVKGJFUJHUORHU-LURJTMIESA-N 0 0 249.364 3.312 50 30 BGEARN Cc1sc2ncnc(S[C@H](C)C#N)c2c1C ZINC000003495391 372006227 /nfs/dbraw/zinc/00/62/27/372006227.db2.gz YVKGJFUJHUORHU-ZCFIWIBFSA-N 0 0 249.364 3.312 50 30 BGEARN N#Cc1cc([N+](=O)[O-])ccc1Oc1ccccc1 ZINC000003506333 181093312 /nfs/dbraw/zinc/09/33/12/181093312.db2.gz FRGNJGLFPJYGLU-UHFFFAOYSA-N 0 0 240.218 3.259 50 30 BGEARN CCSc1nnc(NC(=O)C2CCC2)s1 ZINC000003517117 342734243 /nfs/dbraw/zinc/73/42/43/342734243.db2.gz LEDZQWSFVFOCKW-UHFFFAOYSA-N 0 0 243.357 3.038 50 30 BGEARN Cc1ccc(NC(=O)c2cccc(C#N)c2)cc1 ZINC000003518703 178752765 /nfs/dbraw/zinc/75/27/65/178752765.db2.gz HFZAYRKJYLYNBU-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN N#Cc1cccc(NC(=O)CC2CCCC2)c1 ZINC000003603836 181140504 /nfs/dbraw/zinc/14/05/04/181140504.db2.gz NHCJNGAPMGVQTP-UHFFFAOYSA-N 0 0 228.295 3.077 50 30 BGEARN N#Cc1ccccc1COc1ccccc1C#N ZINC000003618315 181146478 /nfs/dbraw/zinc/14/64/78/181146478.db2.gz BSHFDJXVRHJVPX-UHFFFAOYSA-N 0 0 234.258 3.009 50 30 BGEARN N#Cc1ccc(COc2ccccc2C#N)cc1 ZINC000003618374 181111123 /nfs/dbraw/zinc/11/11/23/181111123.db2.gz VEGAPJYKDVBJNH-UHFFFAOYSA-N 0 0 234.258 3.009 50 30 BGEARN CCCCCC(=O)Nc1ccc(CC#N)cc1 ZINC000003622754 352312632 /nfs/dbraw/zinc/31/26/32/352312632.db2.gz HNNYNTSQXPXLDK-UHFFFAOYSA-N 0 0 230.311 3.271 50 30 BGEARN CCc1nc(Cl)c(C#N)c2c1CCCC2 ZINC000003628079 372031984 /nfs/dbraw/zinc/03/19/84/372031984.db2.gz GWUDPVDFRSFGIL-UHFFFAOYSA-N 0 0 220.703 3.048 50 30 BGEARN Clc1cccc(N=NC=CCc2ccoc2)n1 ZINC000003636068 372037397 /nfs/dbraw/zinc/03/73/97/372037397.db2.gz GWTDVJWNKVBFLG-JPDGRFRVSA-N 0 0 247.685 3.439 50 30 BGEARN COc1cccc(/C=N/c2ccccc2)c1O ZINC000003650269 175241590 /nfs/dbraw/zinc/24/15/90/175241590.db2.gz FGQNBFMLKYWNIA-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN CCc1[nH]c(=S)c(C#N)c(C(F)(F)F)c1C ZINC000003653530 171999932 /nfs/dbraw/zinc/99/99/32/171999932.db2.gz IKYGREJSMLDBTB-UHFFFAOYSA-N 0 0 246.257 3.132 50 30 BGEARN CC(C)(C)c1[nH]c2ccc(C#N)cc2c1C=O ZINC000003675091 372050995 /nfs/dbraw/zinc/05/09/95/372050995.db2.gz ZQZOXFHLCWXFKL-UHFFFAOYSA-N 0 0 226.279 3.150 50 30 BGEARN C=CCSc1nc2c(cc1C#N)CCCC2 ZINC000003682850 386778455 /nfs/dbraw/zinc/77/84/55/386778455.db2.gz ORGOAWYXMVOANL-UHFFFAOYSA-N 0 0 230.336 3.110 50 30 BGEARN CCCCCCCCC(=O)Nc1nncs1 ZINC000003770896 519973127 /nfs/dbraw/zinc/97/31/27/519973127.db2.gz XUHMTXAQVDIJOZ-UHFFFAOYSA-N 0 0 241.360 3.227 50 30 BGEARN CCCCCCCCn1nc(C)sc1=N ZINC000003772559 188336956 /nfs/dbraw/zinc/33/69/56/188336956.db2.gz FHVCYQLOUBHJAR-UHFFFAOYSA-N 0 0 227.377 3.093 50 30 BGEARN N#CCc1ccc(Cc2ccc(CC#N)cc2)cc1 ZINC000003843353 526481311 /nfs/dbraw/zinc/48/13/11/526481311.db2.gz NNYZNMFOSFKGCN-UHFFFAOYSA-N 0 0 246.313 3.410 50 30 BGEARN CC(=O)Nc1ccccc1C#Cc1ccccc1 ZINC000003844953 384029613 /nfs/dbraw/zinc/02/96/13/384029613.db2.gz DQFSUQYFFXVNRP-UHFFFAOYSA-N 0 0 235.286 3.045 50 30 BGEARN N#CC1(Br)C2=CC=CC=C1C=CC=C2 ZINC000003847120 181028035 /nfs/dbraw/zinc/02/80/35/181028035.db2.gz QHDNKNMPGGVJFO-UHFFFAOYSA-N 0 0 246.107 3.192 50 30 BGEARN COc1ccc(C#N)cc1OCc1ccccc1 ZINC000003847373 175051949 /nfs/dbraw/zinc/05/19/49/175051949.db2.gz DTALPOKFNPTJSF-UHFFFAOYSA-N 0 0 239.274 3.146 50 30 BGEARN N#Cc1cnccc1/C=C/c1ccccc1 ZINC000003847508 372075992 /nfs/dbraw/zinc/07/59/92/372075992.db2.gz JVDZJIFHCWZYFJ-VOTSOKGWSA-N 0 0 206.248 3.124 50 30 BGEARN Cc1c(C)c(C#N)c2ccccc2c1C#N ZINC000003847645 372076065 /nfs/dbraw/zinc/07/60/65/372076065.db2.gz YZAKCOOEQZZQMK-UHFFFAOYSA-N 0 0 206.248 3.200 50 30 BGEARN N#Cc1ccc([C@H]2Cc3ccccc3C(=O)O2)cc1 ZINC000003847753 181131257 /nfs/dbraw/zinc/13/12/57/181131257.db2.gz IQGUAINGPUINCC-OAHLLOKOSA-N 0 0 249.269 3.012 50 30 BGEARN N#Cc1ccc([C@@H]2Cc3ccccc3C(=O)O2)cc1 ZINC000003847754 181129710 /nfs/dbraw/zinc/12/97/10/181129710.db2.gz IQGUAINGPUINCC-HNNXBMFYSA-N 0 0 249.269 3.012 50 30 BGEARN N#CC1(C#N)C=C(c2ccccc2)c2ccccc21 ZINC000003848283 181027652 /nfs/dbraw/zinc/02/76/52/181027652.db2.gz XLZHGCNGVYSFKE-UHFFFAOYSA-N 0 0 242.281 3.417 50 30 BGEARN CC1(C)[C@@H]2CC[C@@]1(C)C(O)=C2C(=O)C(F)(F)F ZINC000003861364 188101754 /nfs/dbraw/zinc/10/17/54/188101754.db2.gz VTCJAHCGQQPSAH-OHMYULFJSA-N 0 0 248.244 3.386 50 30 BGEARN SCCOc1cccc2ccccc21 ZINC000003876684 187247031 /nfs/dbraw/zinc/24/70/31/187247031.db2.gz CBVYDYBPQGVGBM-UHFFFAOYSA-N 0 0 204.294 3.148 50 30 BGEARN COc1ccc(OCCCCCS)cc1 ZINC000003876689 188336945 /nfs/dbraw/zinc/33/69/45/188336945.db2.gz WESXVDPYDRJJDE-UHFFFAOYSA-N 0 0 226.341 3.174 50 30 BGEARN Cc1cccc(C)c1OCCCCS ZINC000003876694 641599701 /nfs/dbraw/zinc/59/97/01/641599701.db2.gz PTBXQLWKJQVOLH-UHFFFAOYSA-N 0 0 210.342 3.392 50 30 BGEARN Cc1cccc(OCCCCCS)c1 ZINC000003876696 179164177 /nfs/dbraw/zinc/16/41/77/179164177.db2.gz WQVGAJMUEDOUQN-UHFFFAOYSA-N 0 0 210.342 3.474 50 30 BGEARN Cc1cccc(OCCCCS)c1C ZINC000003876698 179164578 /nfs/dbraw/zinc/16/45/78/179164578.db2.gz TWPQWZFBZGHRHJ-UHFFFAOYSA-N 0 0 210.342 3.392 50 30 BGEARN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@H]12 ZINC000003881905 386780878 /nfs/dbraw/zinc/78/08/78/386780878.db2.gz PXOYOCNNSUAQNS-AGNJHWRGSA-N 0 0 232.323 3.241 50 30 biogenic,in-vitro BGEARN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@H]12 ZINC000003882003 188584368 /nfs/dbraw/zinc/58/43/68/188584368.db2.gz CVUANYCQTOGILD-QVHKTLOISA-N 0 0 232.323 3.241 50 30 biogenic,in-vitro BGEARN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@H]3C[C@H]12 ZINC000003882004 187362818 /nfs/dbraw/zinc/36/28/18/187362818.db2.gz CVUANYCQTOGILD-RGCMKSIDSA-N 0 0 232.323 3.241 50 30 BGEARN COc1ccc(-c2ccc(C#N)c(F)c2)cc1 ZINC000003883314 175032159 /nfs/dbraw/zinc/03/21/59/175032159.db2.gz CBUDFMDIMMTHQP-UHFFFAOYSA-N 0 0 227.238 3.373 50 30 BGEARN N#Cc1ccc(-c2ccsc2)cc1F ZINC000003883991 181095742 /nfs/dbraw/zinc/09/57/42/181095742.db2.gz KDGWQDPBKBHHGI-UHFFFAOYSA-N 0 0 203.241 3.426 50 30 BGEARN N#Cc1cc(-c2ccsc2)ccc1F ZINC000003883992 181081463 /nfs/dbraw/zinc/08/14/63/181081463.db2.gz XSOGENOBVLTYCQ-UHFFFAOYSA-N 0 0 203.241 3.426 50 30 BGEARN C#CCOc1ccc(Cl)cc1Cl ZINC000003884070 342738850 /nfs/dbraw/zinc/73/88/50/342738850.db2.gz KEIKGHHJUQTGSZ-UHFFFAOYSA-N 0 0 201.052 3.005 50 30 BGEARN COc1ccc(-n2c(C)cc(CC#N)c2C)cc1 ZINC000003888863 175043933 /nfs/dbraw/zinc/04/39/33/175043933.db2.gz YLDPOAXXEUFVSK-UHFFFAOYSA-N 0 0 240.306 3.169 50 30 BGEARN Cc1cc(CC#N)c(C)n1-c1ccc(C)cc1 ZINC000003888865 178344524 /nfs/dbraw/zinc/34/45/24/178344524.db2.gz OMOHSRIDEFLEOH-UHFFFAOYSA-N 0 0 224.307 3.469 50 30 BGEARN COc1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000003892549 175047599 /nfs/dbraw/zinc/04/75/99/175047599.db2.gz QZZMZWWBSNSOIY-RMKNXTFCSA-N 0 0 228.247 3.184 50 30 BGEARN COc1ccccc1/C=C/C(=O)c1ccco1 ZINC000003892552 175314382 /nfs/dbraw/zinc/31/43/82/175314382.db2.gz SCAUJAJEOISLKB-CMDGGOBGSA-N 0 0 228.247 3.184 50 30 BGEARN COc1cccc(/C=C/C(=O)c2ccco2)c1 ZINC000003892553 175240318 /nfs/dbraw/zinc/24/03/18/175240318.db2.gz AFCJXGJLLQVESI-BQYQJAHWSA-N 0 0 228.247 3.184 50 30 BGEARN O=C(/C=C/c1ccccc1O)c1ccccc1 ZINC000003894725 384033931 /nfs/dbraw/zinc/03/39/31/384033931.db2.gz UDOOPSJCRMKSGL-ZHACJKMWSA-N 0 0 224.259 3.288 50 30 biogenic,in-vitro BGEARN CC(C)N=Nc1nc(-c2ccccc2)cs1 ZINC000003896835 346582164 /nfs/dbraw/zinc/58/21/64/346582164.db2.gz SIGXFKDDWLYFHN-UHFFFAOYSA-N 0 0 231.324 3.040 50 30 BGEARN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@@H]3C[C@@H]12 ZINC000003897050 352388623 /nfs/dbraw/zinc/38/86/23/352388623.db2.gz CVUANYCQTOGILD-RMRHIDDWSA-N 0 0 232.323 3.241 50 30 endogenous,in-man BGEARN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCCC(=C)[C@H]3C[C@@H]12 ZINC000003897051 188052421 /nfs/dbraw/zinc/05/24/21/188052421.db2.gz CVUANYCQTOGILD-KYEXWDHISA-N 0 0 232.323 3.241 50 30 endogenous,in-man BGEARN N#Cc1ccc(Nc2ccccc2)c([N+](=O)[O-])c1 ZINC000003897156 188275554 /nfs/dbraw/zinc/27/55/54/188275554.db2.gz FEQBPFGUGQALQK-UHFFFAOYSA-N 0 0 239.234 3.210 50 30 BGEARN CC(C)(C)C(=O)Nc1sc2c(c1C#N)CCC2 ZINC000003900174 166534557 /nfs/dbraw/zinc/53/45/57/166534557.db2.gz PMJXTPSXVZGBSY-UHFFFAOYSA-N 0 0 248.351 3.093 50 30 BGEARN CC(=NNc1ccc(F)cc1)c1cccnc1 ZINC000003908923 537967623 /nfs/dbraw/zinc/96/76/23/537967623.db2.gz VJGODMCTHPGWAP-YBEGLDIGSA-N 0 0 229.258 3.057 50 30 BGEARN CC(=NNc1ccc(F)cc1F)c1ccncc1 ZINC000003909009 411434749 /nfs/dbraw/zinc/43/47/49/411434749.db2.gz OLAZCKWSQPIRAR-MFOYZWKCSA-N 0 0 247.248 3.196 50 30 BGEARN C(=NN=c1[nH]c2ccccc2s1)c1ccco1 ZINC000003909477 166230269 /nfs/dbraw/zinc/23/02/69/166230269.db2.gz ZBHZRCBFWSEHBP-MDWZMJQESA-N 0 0 243.291 3.335 50 30 BGEARN Clc1cccc(NN=Cc2ccncc2)c1 ZINC000003909616 180591231 /nfs/dbraw/zinc/59/12/31/180591231.db2.gz XUFFHMYGXVOKDB-OQLLNIDSSA-N 0 0 231.686 3.181 50 30 BGEARN O=C(/C=C/c1cccc(O)c1)c1ccccc1 ZINC000003921796 384033504 /nfs/dbraw/zinc/03/35/04/384033504.db2.gz FGLRWHNZUBAWJK-MDZDMXLPSA-N 0 0 224.259 3.288 50 30 BGEARN O=C(/C=C/c1cccnc1)c1cccs1 ZINC000003929779 387234652 /nfs/dbraw/zinc/23/46/52/387234652.db2.gz RDSJXDMYAAHNQQ-AATRIKPKSA-N 0 0 215.277 3.039 50 30 BGEARN Cc1csc(N=NCc2ccccc2F)n1 ZINC000003958889 342740026 /nfs/dbraw/zinc/74/00/26/342740026.db2.gz SBXVBHKQBWOSDA-AWNIVKPZSA-N 0 0 235.287 3.037 50 30 BGEARN Cc1csc(N=NCc2cccc(F)c2)n1 ZINC000003958890 179783131 /nfs/dbraw/zinc/78/31/31/179783131.db2.gz RUDUBXZQUDKZAZ-AWNIVKPZSA-N 0 0 235.287 3.037 50 30 BGEARN Cc1csc(N=NCc2cccc(C)c2)n1 ZINC000003959002 187812108 /nfs/dbraw/zinc/81/21/08/187812108.db2.gz OJQJOOONYZIMTH-NTUHNPAUSA-N 0 0 231.324 3.206 50 30 BGEARN Cc1csc(N=NCc2ccc(C)cc2)n1 ZINC000003959004 178357791 /nfs/dbraw/zinc/35/77/91/178357791.db2.gz QYFMAUGUKAPNRN-NTUHNPAUSA-N 0 0 231.324 3.206 50 30 BGEARN CCc1ccc(CN=Nc2nc(C)cs2)cc1 ZINC000003959005 372101831 /nfs/dbraw/zinc/10/18/31/372101831.db2.gz DUDQCHDNONJLIO-RIYZIHGNSA-N 0 0 245.351 3.460 50 30 BGEARN Clc1cccc(CN=Nc2nccs2)c1 ZINC000003961591 372104805 /nfs/dbraw/zinc/10/48/05/372104805.db2.gz YLMKEUXFUDNJNG-UHFFFAOYSA-N 0 0 237.715 3.243 50 30 BGEARN CC(NC1CCCCC1)=C1C(=O)C[C@@H]2[C@H]1C2(C)C ZINC000003984766 187300170 /nfs/dbraw/zinc/30/01/70/187300170.db2.gz SQBCITVJQZPSFB-RUDQYUADSA-N 0 0 247.382 3.428 50 30 BGEARN O=C(/C=C/c1cccs1)c1ccncc1 ZINC000003997279 384036004 /nfs/dbraw/zinc/03/60/04/384036004.db2.gz FVVCKXHJQKQBMG-ONEGZZNKSA-N 0 0 215.277 3.039 50 30 BGEARN Cc1cc(-c2ccccc2)c(C#N)c(=S)[nH]1 ZINC000004006079 168132953 /nfs/dbraw/zinc/13/29/53/168132953.db2.gz ZBUVYMDJEBOAQD-GFCCVEGCSA-N 0 0 226.304 3.012 50 30 BGEARN Cc1cc(-c2ccccc2)c(C#N)c(=S)[nH]1 ZINC000004006080 168133170 /nfs/dbraw/zinc/13/31/70/168133170.db2.gz ZBUVYMDJEBOAQD-LBPRGKRZSA-N 0 0 226.304 3.012 50 30 BGEARN O=C(/C=C/c1ccco1)c1ccc(F)cc1 ZINC000004010006 181844857 /nfs/dbraw/zinc/84/48/57/181844857.db2.gz BGWADTFLQQUACM-BQYQJAHWSA-N 0 0 216.211 3.315 50 30 BGEARN O=C(/C=C/c1ccco1)c1cccs1 ZINC000004010656 181845615 /nfs/dbraw/zinc/84/56/15/181845615.db2.gz VSMJEICCLQDYQR-AATRIKPKSA-N 0 0 204.250 3.237 50 30 BGEARN N#C[C@@H]1CC(c2ccccc2)=NN1c1ccccc1 ZINC000004011790 181058562 /nfs/dbraw/zinc/05/85/62/181058562.db2.gz BSKPIEALJAZZOT-HNNXBMFYSA-N 0 0 247.301 3.193 50 30 BGEARN N#C[C@H]1CC(c2ccccc2)=NN1c1ccccc1 ZINC000004011791 181067174 /nfs/dbraw/zinc/06/71/74/181067174.db2.gz BSKPIEALJAZZOT-OAHLLOKOSA-N 0 0 247.301 3.193 50 30 BGEARN Cc1[nH]c(/N=C/c2ccccc2)c(C#N)c1C ZINC000004015325 372117072 /nfs/dbraw/zinc/11/70/72/372117072.db2.gz SOJKQIOZPOBTSG-CXUHLZMHSA-N 0 0 223.279 3.254 50 30 BGEARN Cc1cc(C)n2c3c(c(C#N)c2n1)CCCCC3 ZINC000004015335 524564873 /nfs/dbraw/zinc/56/48/73/524564873.db2.gz UJWWAHSOMBVBSQ-UHFFFAOYSA-N 0 0 239.322 3.092 50 30 BGEARN C=CCSc1nccn1-c1ccccc1 ZINC000004023471 411188765 /nfs/dbraw/zinc/18/87/65/411188765.db2.gz KDTXUEZODYLSCI-UHFFFAOYSA-N 0 0 216.309 3.150 50 30 BGEARN C=CCS[C@H]1C[C@@H]2[C@H](C[C@]1(C)O)C2(C)C ZINC000004027916 187302608 /nfs/dbraw/zinc/30/26/08/187302608.db2.gz HRJJJYMWPUTSAB-BLFANLJRSA-N 0 0 226.385 3.091 50 30 BGEARN COc1ccc(C=NNc2ccccc2)cc1 ZINC000004031897 175049245 /nfs/dbraw/zinc/04/92/45/175049245.db2.gz IZUQZLGWRCYWCB-RVDMUPIBSA-N 0 0 226.279 3.141 50 30 BGEARN N#CCCn1c2ccccc2c2c1C(=O)CCC2 ZINC000004037451 181039034 /nfs/dbraw/zinc/03/90/34/181039034.db2.gz QBYUAANUEOCKOY-UHFFFAOYSA-N 0 0 238.290 3.074 50 30 BGEARN Clc1ccc(CN=Nc2nccs2)cc1 ZINC000004038829 352615058 /nfs/dbraw/zinc/61/50/58/352615058.db2.gz NQJCSLCKKYEQAJ-NTUHNPAUSA-N 0 0 237.715 3.243 50 30 BGEARN CCCCSC(=N)N/N=C/c1ccccc1 ZINC000004041604 372125277 /nfs/dbraw/zinc/12/52/77/372125277.db2.gz NEOLNTAAHFRLHY-GXDHUFHOSA-N 0 0 235.356 3.078 50 30 BGEARN C=CCOc1c(C#N)sc2ccccc21 ZINC000004042112 411189309 /nfs/dbraw/zinc/18/93/09/411189309.db2.gz QDIHICWZFCKWGC-UHFFFAOYSA-N 0 0 215.277 3.338 50 30 BGEARN N#Cc1ccc(NC2CCCCC2)c([N+](=O)[O-])c1 ZINC000004046782 181119536 /nfs/dbraw/zinc/11/95/36/181119536.db2.gz XYKGVGODXVADPL-UHFFFAOYSA-N 0 0 245.282 3.211 50 30 BGEARN Cc1cccc(NC2=NC[C@H](C)S2)c1C ZINC000004047801 179003306 /nfs/dbraw/zinc/00/33/06/179003306.db2.gz AUCPOONERZTNGB-VIFPVBQESA-N 0 0 220.341 3.016 50 30 BGEARN Cc1cccc(NC2=NC[C@@H](C)S2)c1C ZINC000004047802 179003207 /nfs/dbraw/zinc/00/32/07/179003207.db2.gz AUCPOONERZTNGB-SECBINFHSA-N 0 0 220.341 3.016 50 30 BGEARN CN=C(Nc1cccnc1)c1ccc(Cl)cc1 ZINC000004050584 372125453 /nfs/dbraw/zinc/12/54/53/372125453.db2.gz UDQYWMJMMAXOHE-UHFFFAOYSA-N 0 0 245.713 3.224 50 30 BGEARN CC(C)N=C(Nc1cccnc1)c1ccccc1 ZINC000004051205 386697997 /nfs/dbraw/zinc/69/79/97/386697997.db2.gz NFYMAGGQVBTMMK-UHFFFAOYSA-N 0 0 239.322 3.349 50 30 BGEARN CCO/N=C(\c1ccc(C2CC2)nc1)C1CC1 ZINC000004051305 322812590 /nfs/dbraw/zinc/81/25/90/322812590.db2.gz AMTWJXADDMWGTC-PEZBUJJGSA-N 0 0 230.311 3.110 50 30 BGEARN Cc1ccc(/C=N/n2ccc3cccnc32)cc1 ZINC000004052134 342741499 /nfs/dbraw/zinc/74/14/99/342741499.db2.gz QJTAQFFNUQNTOS-GZTJUZNOSA-N 0 0 235.290 3.227 50 30 BGEARN CC(C)N=C(Nc1ccccc1)c1cccnc1 ZINC000004052279 187927423 /nfs/dbraw/zinc/92/74/23/187927423.db2.gz OWNVDQMMAGVGIL-UHFFFAOYSA-N 0 0 239.322 3.349 50 30 BGEARN Nc1ccccc1C(=O)/C=C/c1cccs1 ZINC000004052552 342741335 /nfs/dbraw/zinc/74/13/35/342741335.db2.gz XQWOGFAJTPHZCA-BQYQJAHWSA-N 0 0 229.304 3.226 50 30 BGEARN CN=C(Nc1ccc(Cl)cc1)c1ccncc1 ZINC000004052645 411189146 /nfs/dbraw/zinc/18/91/46/411189146.db2.gz FROVJBUIAZNRER-UHFFFAOYSA-N 0 0 245.713 3.224 50 30 BGEARN CC(C)Sc1nc(C(F)(F)F)ccc1C#N ZINC000004052771 167338333 /nfs/dbraw/zinc/33/83/33/167338333.db2.gz BERFWSWURUMXLH-UHFFFAOYSA-N 0 0 246.257 3.473 50 30 BGEARN N#Cc1c(F)cccc1Sc1ccccc1N ZINC000004054690 181077200 /nfs/dbraw/zinc/07/72/00/181077200.db2.gz XIJAYNGTDPLKNZ-UHFFFAOYSA-N 0 0 244.294 3.431 50 30 BGEARN N#Cc1ccc(Cl)cc1-n1cccc1 ZINC000004054781 188456548 /nfs/dbraw/zinc/45/65/48/188456548.db2.gz WEBZIYOWVQVKPK-UHFFFAOYSA-N 0 0 202.644 3.002 50 30 BGEARN N#Cc1cccc(Cl)c1-n1cccc1 ZINC000004054838 188457110 /nfs/dbraw/zinc/45/71/10/188457110.db2.gz XDRINMHJZSKXOJ-UHFFFAOYSA-N 0 0 202.644 3.002 50 30 BGEARN CSc1cccc(-n2cccc2)c1C#N ZINC000004054856 175579011 /nfs/dbraw/zinc/57/90/11/175579011.db2.gz REODBOOBBGDNBW-UHFFFAOYSA-N 0 0 214.293 3.071 50 30 BGEARN N#Cc1c(-n2cccc2)cccc1-n1cccc1 ZINC000004054858 181072443 /nfs/dbraw/zinc/07/24/43/181072443.db2.gz WHEXFAGQPMMQBH-UHFFFAOYSA-N 0 0 233.274 3.140 50 30 BGEARN COc1ccc(NC2(C#N)CCCCC2)cc1 ZINC000004059283 175149881 /nfs/dbraw/zinc/14/98/81/175149881.db2.gz LPPFXMNSDKCUPN-UHFFFAOYSA-N 0 0 230.311 3.334 50 30 BGEARN CCCCN=Nc1nc2ccccc2s1 ZINC000004066055 372128580 /nfs/dbraw/zinc/12/85/80/372128580.db2.gz DLHMBOYBFULFTE-XYOKQWHBSA-N 0 0 219.313 3.494 50 30 BGEARN CO/N=C/CC(=O)c1ccc(Cl)c(Cl)c1 ZINC000004073182 384039274 /nfs/dbraw/zinc/03/92/74/384039274.db2.gz FCASRJOSKITIFV-WLRTZDKTSA-N 0 0 246.093 3.198 50 30 BGEARN O=C(/C=C/c1ccc(F)cc1)c1ccco1 ZINC000004079540 181836850 /nfs/dbraw/zinc/83/68/50/181836850.db2.gz UOTJEGJNRAMYKS-VMPITWQZSA-N 0 0 216.211 3.315 50 30 BGEARN O/N=C/c1ccc(-c2ccccc2Cl)o1 ZINC000004086358 388588320 /nfs/dbraw/zinc/58/83/20/388588320.db2.gz FXTCZAAXNBATOE-NTUHNPAUSA-N 0 0 221.643 3.408 50 30 BGEARN C#Cc1ccc(NC(=O)c2ccc(C)cc2)cc1 ZINC000004088040 187928038 /nfs/dbraw/zinc/92/80/38/187928038.db2.gz KIAYEZOBJYIXID-UHFFFAOYSA-N 0 0 235.286 3.229 50 30 BGEARN C#Cc1ccc(NC(=O)c2ccc(F)cc2)cc1 ZINC000004088068 188052127 /nfs/dbraw/zinc/05/21/27/188052127.db2.gz XABAACDJECMAOM-UHFFFAOYSA-N 0 0 239.249 3.059 50 30 BGEARN C#Cc1ccc(NC(=O)c2ccccc2C)cc1 ZINC000004088150 386781272 /nfs/dbraw/zinc/78/12/72/386781272.db2.gz VYHPSJGRENELGB-UHFFFAOYSA-N 0 0 235.286 3.229 50 30 BGEARN N#Cc1ccc(OCc2ccc(Cl)nc2)cc1 ZINC000004089499 181128688 /nfs/dbraw/zinc/12/86/88/181128688.db2.gz YPSFUWUIBXQKPR-UHFFFAOYSA-N 0 0 244.681 3.186 50 30 BGEARN O=C(/C=C/c1ccc(O)cc1)c1ccccc1 ZINC000004090723 181837490 /nfs/dbraw/zinc/83/74/90/181837490.db2.gz PWWCDTYUYPOAIU-DHZHZOJOSA-N 0 0 224.259 3.288 50 30 in-vitro BGEARN CC(C)=CCC1=CC(=O)c2ccccc2C1=O ZINC000004098662 188101982 /nfs/dbraw/zinc/10/19/82/188101982.db2.gz OSDFYZPKJKRCRR-UHFFFAOYSA-N 0 0 226.275 3.348 50 30 biogenic,in-vitro BGEARN CC1(C)CCc2nc(Cl)c(C#N)cc2C1 ZINC000004100689 167944615 /nfs/dbraw/zinc/94/46/15/167944615.db2.gz AEEXZGTUHXELHF-UHFFFAOYSA-N 0 0 220.703 3.122 50 30 BGEARN C=CCn1c(=S)[nH]cc1-c1ccccc1 ZINC000004102753 355352200 /nfs/dbraw/zinc/35/22/00/355352200.db2.gz HTTGXBLUWOXTPY-UHFFFAOYSA-N 0 0 216.309 3.399 50 30 BGEARN Cc1nn(C)c(Oc2cccc(Cl)c2)c1C#N ZINC000004106147 180362161 /nfs/dbraw/zinc/36/21/61/180362161.db2.gz XLPJUAWUNSADIM-UHFFFAOYSA-N 0 0 247.685 3.046 50 30 BGEARN Cc1nn(C)c(Oc2ccc(Cl)cc2)c1C#N ZINC000004106155 180361920 /nfs/dbraw/zinc/36/19/20/180361920.db2.gz CFMVDMMZJBGKLZ-UHFFFAOYSA-N 0 0 247.685 3.046 50 30 BGEARN Fc1cccc(CON=C2CCSCC2)c1 ZINC000004106879 180998008 /nfs/dbraw/zinc/99/80/08/180998008.db2.gz IZNNBAGZESMBSO-UHFFFAOYSA-N 0 0 239.315 3.225 50 30 BGEARN N#Cc1sc(NCc2ccccc2)nc1Cl ZINC000004107397 181178504 /nfs/dbraw/zinc/17/85/04/181178504.db2.gz OCPNERFBUSGKFO-UHFFFAOYSA-N 0 0 249.726 3.280 50 30 BGEARN N#Cc1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000004113899 187757157 /nfs/dbraw/zinc/75/71/57/187757157.db2.gz QABUBCOEYRVELH-BQYQJAHWSA-N 0 0 223.231 3.047 50 30 BGEARN O=[N+]([O-])c1ccc(ON=C2CCCCC2)cc1 ZINC000004114271 342742753 /nfs/dbraw/zinc/74/27/53/342742753.db2.gz CVGURZCSMXENHW-UHFFFAOYSA-N 0 0 234.255 3.294 50 30 BGEARN C=CC[C@@]1(C)C(=O)CC[C@@]23COC[C@@H]2CCC[C@@H]31 ZINC000004114342 386781067 /nfs/dbraw/zinc/78/10/67/386781067.db2.gz CZAPARWEOUDLGJ-SJXGUFTOSA-N 0 0 248.366 3.365 50 30 BGEARN C(=NN=c1[nH]c2ccccc2[nH]1)c1cccs1 ZINC000004114764 166229951 /nfs/dbraw/zinc/22/99/51/166229951.db2.gz OWKAHRHEDRVZBK-MDWZMJQESA-N 0 0 242.307 3.070 50 30 BGEARN N#Cc1ncccc1CCc1cccc(Cl)c1 ZINC000004115683 181170611 /nfs/dbraw/zinc/17/06/11/181170611.db2.gz JPCGKKFEDUHGDF-UHFFFAOYSA-N 0 0 242.709 3.392 50 30 in-vitro BGEARN N#Cc1sc2nc3c(cc2c1N)CCCCC3 ZINC000004115787 181178393 /nfs/dbraw/zinc/17/83/93/181178393.db2.gz MYORJWMKZUOFPO-UHFFFAOYSA-N 0 0 243.335 3.019 50 30 BGEARN C=CCSc1ncc(C#N)c2c1CCCC2 ZINC000004119142 384042463 /nfs/dbraw/zinc/04/24/63/384042463.db2.gz WPVSOCVUSOPXSM-UHFFFAOYSA-N 0 0 230.336 3.110 50 30 BGEARN O=[N+]([O-])c1ccccc1N=NC1CCCCC1 ZINC000004119175 342742803 /nfs/dbraw/zinc/74/28/03/342742803.db2.gz VIEQOGVETDKDEB-UHFFFAOYSA-N 0 0 233.271 3.327 50 30 BGEARN O=C(/C=C/c1ccc(F)cc1)c1cccnc1 ZINC000004146975 384043411 /nfs/dbraw/zinc/04/34/11/384043411.db2.gz KXDCGTMKWLNPTQ-VMPITWQZSA-N 0 0 227.238 3.117 50 30 BGEARN CCOc1ccc(NC2=CC(=O)CCC2)cc1 ZINC000004167136 170551942 /nfs/dbraw/zinc/55/19/42/170551942.db2.gz NFCFGTYWNGTDAJ-UHFFFAOYSA-N 0 0 231.295 3.134 50 30 BGEARN O=C(/C=C/c1ccccc1)c1ccc(O)cc1 ZINC000004175523 181841082 /nfs/dbraw/zinc/84/10/82/181841082.db2.gz UAHGNXFYLAJDIN-IZZDOVSWSA-N 0 0 224.259 3.288 50 30 biogenic,in-vitro BGEARN N#Cc1ccc(Oc2ccc(O)cc2)cc1 ZINC000004176700 372156187 /nfs/dbraw/zinc/15/61/87/372156187.db2.gz VAOVNHCRRUOGON-UHFFFAOYSA-N 0 0 211.220 3.056 50 30 BGEARN Nc1ccc(/C=C/C(=O)c2cccs2)cc1 ZINC000004181904 342743422 /nfs/dbraw/zinc/74/34/22/342743422.db2.gz UHRYZMBTHSVABG-VMPITWQZSA-N 0 0 229.304 3.226 50 30 BGEARN CC(C)(C)c1ccc(CC/C=N/O)cc1 ZINC000004184326 188275881 /nfs/dbraw/zinc/27/58/81/188275881.db2.gz XAVNSGSGSGHIME-GXDHUFHOSA-N 0 0 205.301 3.377 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2ccccc2)o1 ZINC000004187628 178368731 /nfs/dbraw/zinc/36/87/31/178368731.db2.gz HAPHMXUPEVEFOQ-CMDGGOBGSA-N 0 0 212.248 3.484 50 30 BGEARN C(=NN=c1[nH]c2ccccc2o1)c1cccs1 ZINC000004194843 166230060 /nfs/dbraw/zinc/23/00/60/166230060.db2.gz AVYGEHSDTYPMQI-MDWZMJQESA-N 0 0 243.291 3.335 50 30 BGEARN O=C1CCCCC1=CNc1ccc(Cl)cn1 ZINC000004195423 372162579 /nfs/dbraw/zinc/16/25/79/372162579.db2.gz SMFYRXPDOJIFSK-CLFYSBASSA-N 0 0 236.702 3.174 50 30 BGEARN O=[N+]([O-])c1ccc(N=NC(C2CC2)C2CC2)cc1 ZINC000004195933 182936496 /nfs/dbraw/zinc/93/64/96/182936496.db2.gz DVCHRMUEGPRQIG-UHFFFAOYSA-N 0 0 245.282 3.183 50 30 BGEARN Cc1sc2nc(C)nc(SCC#N)c2c1C ZINC000004196768 180028518 /nfs/dbraw/zinc/02/85/18/180028518.db2.gz QFZYPSDGDRFDCE-UHFFFAOYSA-N 0 0 249.364 3.232 50 30 BGEARN Cc1cc(C(C)(C)C)ccc1OC[C@@H]1CO1 ZINC000004200174 384044498 /nfs/dbraw/zinc/04/44/98/384044498.db2.gz SDWGWDOYOVEYOJ-LBPRGKRZSA-N 0 0 220.312 3.070 50 30 BGEARN Cc1cc(C(C)(C)C)ccc1OC[C@H]1CO1 ZINC000004200175 177828774 /nfs/dbraw/zinc/82/87/74/177828774.db2.gz SDWGWDOYOVEYOJ-GFCCVEGCSA-N 0 0 220.312 3.070 50 30 BGEARN COc1cc(C#N)cc(Cl)c1OC(C)C ZINC000004200283 174942792 /nfs/dbraw/zinc/94/27/92/174942792.db2.gz WMMYRTPTGMOELR-UHFFFAOYSA-N 0 0 225.675 3.007 50 30 BGEARN Cc1c(C)n(C2CCCCC2)c(N)c1C#N ZINC000004205569 177555553 /nfs/dbraw/zinc/55/55/53/177555553.db2.gz BPZGLNMCCGKOGJ-UHFFFAOYSA-N 0 0 217.316 3.064 50 30 BGEARN N#CCCC(CCC#N)c1ccc(C=O)cc1 ZINC000004211625 200651141 /nfs/dbraw/zinc/65/11/41/200651141.db2.gz PARDNKPUEDQWQI-UHFFFAOYSA-N 0 0 226.279 3.190 50 30 BGEARN COc1cccc(/C=C2\CCCCC2=O)c1 ZINC000004218358 175240725 /nfs/dbraw/zinc/24/07/25/175240725.db2.gz OOSNWUQTBWDRSA-FMIVXFBMSA-N 0 0 216.280 3.222 50 30 BGEARN N#CCc1nc2cc(Cl)ccc2s1 ZINC000004219223 181049817 /nfs/dbraw/zinc/04/98/17/181049817.db2.gz GCOTWHHKZPEEEV-UHFFFAOYSA-N 0 0 208.673 3.016 50 30 BGEARN Cc1ccc(NC2=CC(=O)CCC2)cc1 ZINC000004235204 178756221 /nfs/dbraw/zinc/75/62/21/178756221.db2.gz VMGZMSSSOYIPIB-UHFFFAOYSA-N 0 0 201.269 3.044 50 30 BGEARN Cc1cccc(NC2=CC(=O)CCC2)c1 ZINC000004235207 384051006 /nfs/dbraw/zinc/05/10/06/384051006.db2.gz OMUXAPOUGSGFNP-UHFFFAOYSA-N 0 0 201.269 3.044 50 30 BGEARN Nc1cccc(/C=C/C(=O)c2ccccc2)c1 ZINC000004235315 342745144 /nfs/dbraw/zinc/74/51/44/342745144.db2.gz YCYTZAFYXNCYAD-MDZDMXLPSA-N 0 0 223.275 3.165 50 30 BGEARN Fc1cc(Br)ccc1CS ZINC000004244670 342745355 /nfs/dbraw/zinc/74/53/55/342745355.db2.gz VOFLFVJFHVJJIU-UHFFFAOYSA-N 0 0 221.094 3.018 50 30 BGEARN C=CCSc1nc2c3ccccc3[nH]c2[nH]1 ZINC000004257030 372186391 /nfs/dbraw/zinc/18/63/91/372186391.db2.gz QVYXOWRXZRKRBY-UHFFFAOYSA-N 0 0 229.308 3.322 50 30 BGEARN c1ccc(-c2ccccc2OC[C@H]2CO2)cc1 ZINC000004261841 183381217 /nfs/dbraw/zinc/38/12/17/183381217.db2.gz DNVXWIINBUTFEP-CYBMUJFWSA-N 0 0 226.275 3.131 50 30 BGEARN CNC=C(C(=O)c1ccccc1)c1ccccc1 ZINC000004262700 172958490 /nfs/dbraw/zinc/95/84/90/172958490.db2.gz SJXLODDPJGSODB-QINSGFPZSA-N 0 0 237.302 3.130 50 30 BGEARN CC(=CNCC(C)C)C(=O)c1ccccc1 ZINC000004262720 188213712 /nfs/dbraw/zinc/21/37/12/188213712.db2.gz SYNSOQGVIRRTNX-BENRWUELSA-N 0 0 217.312 3.019 50 30 BGEARN CCC/N=C(\C)c1cc2ccccc2oc1=O ZINC000004262736 384052132 /nfs/dbraw/zinc/05/21/32/384052132.db2.gz FZVWYMCYFBIELG-XNTDXEJSSA-N 0 0 229.279 3.012 50 30 BGEARN N#Cc1cccc(/C=N/c2ccc(Cl)cc2)n1 ZINC000004264984 181134503 /nfs/dbraw/zinc/13/45/03/181134503.db2.gz LJZCNYQDQRXMGM-CXUHLZMHSA-N 0 0 241.681 3.357 50 30 BGEARN O=C1C=C(Nc2ccc(Cl)cc2)CCC1 ZINC000004265246 342745812 /nfs/dbraw/zinc/74/58/12/342745812.db2.gz RGPTVCHISMSLQC-UHFFFAOYSA-N 0 0 221.687 3.389 50 30 BGEARN O=C1C=C(Nc2cccc(Cl)c2)CCC1 ZINC000004265248 342745807 /nfs/dbraw/zinc/74/58/07/342745807.db2.gz YXLDBVLXNIGYEP-UHFFFAOYSA-N 0 0 221.687 3.389 50 30 BGEARN O=C(/C=C/N1CCCCCC1)c1ccccc1 ZINC000004265253 384052147 /nfs/dbraw/zinc/05/21/47/384052147.db2.gz QJDNRYQBKUACLT-JLHYYAGUSA-N 0 0 229.323 3.259 50 30 BGEARN N#Cc1cccc(-c2ccc(C=O)cc2)c1 ZINC000004265539 187246934 /nfs/dbraw/zinc/24/69/34/187246934.db2.gz WIBFCEQQNYPLSE-UHFFFAOYSA-N 0 0 207.232 3.038 50 30 BGEARN O=NC=C(CNc1ccccc1)c1ccccc1 ZINC000004266306 183172052 /nfs/dbraw/zinc/17/20/52/183172052.db2.gz PWPPWHZLMGMNFJ-LOAPMXLUSA-N 0 0 238.290 3.409 50 30 BGEARN O=[N+]([O-])c1cccc(C=NNc2ccccc2)c1 ZINC000004273433 360464458 /nfs/dbraw/zinc/46/44/58/360464458.db2.gz FHOAYWBRYJHYIT-GXDHUFHOSA-N 0 0 241.250 3.041 50 30 BGEARN O=C(/C=C/c1ccc(O)cc1)c1ccc(F)cc1 ZINC000004280536 397923340 /nfs/dbraw/zinc/92/33/40/397923340.db2.gz APSLSSPGSTXOJC-XCVCLJGOSA-N 0 0 242.249 3.427 50 30 BGEARN Cc1ccc(-c2ccc(/C=N/O)o2)cc1 ZINC000004280948 178323219 /nfs/dbraw/zinc/32/32/19/178323219.db2.gz ZECRZHJDTBLBHE-MDWZMJQESA-N 0 0 201.225 3.063 50 30 BGEARN O=[N+]([O-])c1cccc(NN=Cc2ccccc2)c1 ZINC000004293731 342746291 /nfs/dbraw/zinc/74/62/91/342746291.db2.gz YEJYJCWVUHTENO-GXDHUFHOSA-N 0 0 241.250 3.041 50 30 BGEARN ON=C(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000004293852 187246831 /nfs/dbraw/zinc/24/68/31/187246831.db2.gz HCKGQAZSGFSOBM-UHFFFAOYSA-N 0 0 233.217 3.191 50 30 BGEARN CN(C)/C=N/c1nc2ccc(Cl)cc2s1 ZINC000004300184 172352206 /nfs/dbraw/zinc/35/22/06/172352206.db2.gz ZTVMFYHMOWNPPG-WUXMJOGZSA-N 0 0 239.731 3.171 50 30 BGEARN C=CCNc1ncnc2c3cc(C)ccc3[nH]c21 ZINC000004301884 388398172 /nfs/dbraw/zinc/39/81/72/388398172.db2.gz HMKHTZJLQYRQSJ-UHFFFAOYSA-N 0 0 238.294 3.017 50 30 BGEARN O=C(/C=C/c1ccc[nH]1)c1ccc(F)cc1 ZINC000004302987 384953665 /nfs/dbraw/zinc/95/36/65/384953665.db2.gz PFAYUUYAZWXWSV-BQYQJAHWSA-N 0 0 215.227 3.050 50 30 BGEARN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccco1 ZINC000004309726 384056572 /nfs/dbraw/zinc/05/65/72/384056572.db2.gz RQKMCGSNJIIZGV-LCYFTJDESA-N 0 0 245.238 3.024 50 30 BGEARN N#Cc1ccc(-c2ccc(C=O)s2)cc1 ZINC000004312918 181094763 /nfs/dbraw/zinc/09/47/63/181094763.db2.gz AJOXIADTZVUUGY-UHFFFAOYSA-N 0 0 213.261 3.099 50 30 BGEARN N#Cc1cccc(-c2ccc(C=O)s2)c1 ZINC000004312919 187247147 /nfs/dbraw/zinc/24/71/47/187247147.db2.gz WRLZFQODXIIEJG-UHFFFAOYSA-N 0 0 213.261 3.099 50 30 BGEARN O=C(/C=C/c1cccc(F)c1)c1ccc[nH]1 ZINC000004317040 386940554 /nfs/dbraw/zinc/94/05/54/386940554.db2.gz UKHJMDYKTDTNPG-VOTSOKGWSA-N 0 0 215.227 3.050 50 30 BGEARN CC(/C=C/c1ccccc1)=N\OC(=O)NC(C)C ZINC000004323889 384058378 /nfs/dbraw/zinc/05/83/78/384058378.db2.gz DGYHNOGGYXWKOX-HMSDUJDUSA-N 0 0 246.310 3.210 50 30 BGEARN O=C1ON=C(c2ccccc2)[C@@H]1C=C1CCCC1 ZINC000004323904 384057070 /nfs/dbraw/zinc/05/70/70/384057070.db2.gz JECLFKPTXDUCJI-ZDUSSCGKSA-N 0 0 241.290 3.064 50 30 BGEARN N#Cc1ccsc1NC(=O)C1CCCCC1 ZINC000004330548 181160663 /nfs/dbraw/zinc/16/06/63/181160663.db2.gz ZMVQABFLUKHTJV-UHFFFAOYSA-N 0 0 234.324 3.139 50 30 BGEARN C#CCOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000004335940 166194700 /nfs/dbraw/zinc/19/47/00/166194700.db2.gz UOUSXPFCMBYVGR-UHFFFAOYSA-N 0 0 244.077 3.175 50 30 BGEARN C#CCOC(=O)Nc1cc(Cl)cc(Cl)c1 ZINC000004335941 166194865 /nfs/dbraw/zinc/19/48/65/166194865.db2.gz SERIKKMQKGNEEO-UHFFFAOYSA-N 0 0 244.077 3.175 50 30 BGEARN C#CCOC(=O)Nc1ccc(Cl)cc1Cl ZINC000004335942 166195107 /nfs/dbraw/zinc/19/51/07/166195107.db2.gz KWHPHVVVXTYHLS-UHFFFAOYSA-N 0 0 244.077 3.175 50 30 BGEARN CO/C=N/c1nc2c(s1)CCc1ccccc1-2 ZINC000004336135 173491736 /nfs/dbraw/zinc/49/17/36/173491736.db2.gz UCPDZMGYOWCROX-RIYZIHGNSA-N 0 0 244.319 3.215 50 30 BGEARN N#Cc1c2ccccc2nc2ccccc12 ZINC000004347598 181079046 /nfs/dbraw/zinc/07/90/46/181079046.db2.gz ZBCDNEFWYPYAGB-UHFFFAOYSA-N 0 0 204.232 3.260 50 30 BGEARN CN=C(Nc1ccc(C)cc1C)SC ZINC000004347970 384057133 /nfs/dbraw/zinc/05/71/33/384057133.db2.gz RFNVRCAVMLAETR-UHFFFAOYSA-N 0 0 208.330 3.064 50 30 BGEARN N#CCSc1ccc(OC(F)(F)F)cc1 ZINC000004351087 384953488 /nfs/dbraw/zinc/95/34/88/384953488.db2.gz KYKWZYSSABXFBZ-UHFFFAOYSA-N 0 0 233.214 3.201 50 30 BGEARN Nc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000004353000 342747104 /nfs/dbraw/zinc/74/71/04/342747104.db2.gz VEKSFLTVXIEEAX-IZZDOVSWSA-N 0 0 223.275 3.165 50 30 BGEARN O=[N+]([O-])c1ccccc1N=NCc1ccccc1 ZINC000004353134 342747203 /nfs/dbraw/zinc/74/72/03/342747203.db2.gz AOYCIAVJXPWISL-GXDHUFHOSA-N 0 0 241.250 3.041 50 30 BGEARN O=C(/C=C/c1cccnc1)c1ccc(F)cc1 ZINC000004363521 384335798 /nfs/dbraw/zinc/33/57/98/384335798.db2.gz FRYWLNMRJYVFMB-FPYGCLRLSA-N 0 0 227.238 3.117 50 30 BGEARN C(=NNc1ccccc1)c1cccs1 ZINC000004363652 166229903 /nfs/dbraw/zinc/22/99/03/166229903.db2.gz ROJRSTYMUAGWKC-FMIVXFBMSA-N 0 0 202.282 3.194 50 30 BGEARN CC(C)(C)OC(=O)n1ccc2cc(C#N)ccc21 ZINC000004369373 384337540 /nfs/dbraw/zinc/33/75/40/384337540.db2.gz OYPSWAHXXPMBGM-UHFFFAOYSA-N 0 0 242.278 3.296 50 30 BGEARN CSC(=N)Nc1cc(Cl)ccc1Cl ZINC000004381687 397924752 /nfs/dbraw/zinc/92/47/52/397924752.db2.gz UAPVIXWXAQJTET-UHFFFAOYSA-N 0 0 235.139 3.303 50 30 BGEARN CSC(=N)Nc1c(Cl)cccc1Cl ZINC000004381776 397924756 /nfs/dbraw/zinc/92/47/56/397924756.db2.gz QXNWSWDAHZQGRO-UHFFFAOYSA-N 0 0 235.139 3.303 50 30 BGEARN CSC(=N)Nc1ccc(Cl)c(Cl)c1 ZINC000004381820 397924733 /nfs/dbraw/zinc/92/47/33/397924733.db2.gz BKHNZXYATKHUAA-UHFFFAOYSA-N 0 0 235.139 3.303 50 30 BGEARN CSC(=N)Nc1cccc(Cl)c1Cl ZINC000004381822 397924740 /nfs/dbraw/zinc/92/47/40/397924740.db2.gz XCHFXGDOMTUPFZ-UHFFFAOYSA-N 0 0 235.139 3.303 50 30 BGEARN CS/C(=N\c1c(C)cccc1C)N(C)C ZINC000004382123 397924175 /nfs/dbraw/zinc/92/41/75/397924175.db2.gz ZZYPENLWVJIPOY-SEYXRHQNSA-N 0 0 222.357 3.216 50 30 BGEARN C=CCNC(=O)c1ccc(-c2ccccc2F)o1 ZINC000004384915 166391853 /nfs/dbraw/zinc/39/18/53/166391853.db2.gz FYPIFKDPNKFNPQ-UHFFFAOYSA-N 0 0 245.253 3.002 50 30 BGEARN C#CCn1c2ccccc2nc1Cc1ccccc1 ZINC000004385617 355353570 /nfs/dbraw/zinc/35/35/70/355353570.db2.gz ZUUICMNKTMFIBI-UHFFFAOYSA-N 0 0 246.313 3.260 50 30 BGEARN c1ccc2c(c1)ncnc2N=NC1CCCCC1 ZINC000004387677 183440148 /nfs/dbraw/zinc/44/01/48/183440148.db2.gz VCRKWQUJMMODBX-UHFFFAOYSA-N 0 0 240.310 3.362 50 30 BGEARN COc1ccc2c(c1)CCC(/C=N/O)=C2Cl ZINC000004389693 175207489 /nfs/dbraw/zinc/20/74/89/175207489.db2.gz NQCLNWJMEBHAHN-VGOFMYFVSA-N 0 0 237.686 3.051 50 30 BGEARN O=[N+]([O-])c1ccc(NN=Cc2ccccc2)cc1 ZINC000004390838 182933683 /nfs/dbraw/zinc/93/36/83/182933683.db2.gz NOIFWEYOLLHIMW-GXDHUFHOSA-N 0 0 241.250 3.041 50 30 BGEARN CCC(C)=NOC(=O)Nc1ccccc1 ZINC000004403587 384060673 /nfs/dbraw/zinc/06/06/73/384060673.db2.gz VHHGDSIALNQNQD-UKTHLTGXSA-N 0 0 206.245 3.021 50 30 BGEARN Clc1ccccc1NN=Cc1ccncc1 ZINC000004419302 342747697 /nfs/dbraw/zinc/74/76/97/342747697.db2.gz ZIUIGUFENZGXIQ-OQLLNIDSSA-N 0 0 231.686 3.181 50 30 BGEARN Cn1cccc1C=NNc1ccc(Cl)cc1 ZINC000004419337 342747695 /nfs/dbraw/zinc/74/76/95/342747695.db2.gz JOBYQODTKHAYGQ-NTEUORMPSA-N 0 0 233.702 3.125 50 30 BGEARN C[C@H](/N=C\c1ccccc1)[C@H](O)c1ccccc1 ZINC000004419463 342865466 /nfs/dbraw/zinc/86/54/66/342865466.db2.gz BPIOYIWIJBWGPW-GIRDLMQZSA-N 0 0 239.318 3.228 50 30 BGEARN C[C@H](/N=C/c1ccccc1)[C@@H](O)c1ccccc1 ZINC000004419464 342865409 /nfs/dbraw/zinc/86/54/09/342865409.db2.gz BPIOYIWIJBWGPW-YBZPPQFZSA-N 0 0 239.318 3.228 50 30 BGEARN CN(C)c1ccc(C=[NH+][N-]c2ccccc2)cc1 ZINC000004421432 342748045 /nfs/dbraw/zinc/74/80/45/342748045.db2.gz ATBRAJVELQHEKU-FOWTUZBSSA-N 0 0 239.322 3.199 50 30 BGEARN Cc1sc(NC(=O)C(C)(C)C)c(C#N)c1C ZINC000004436524 342869867 /nfs/dbraw/zinc/86/98/67/342869867.db2.gz GHELYCSATGXXTQ-UHFFFAOYSA-N 0 0 236.340 3.221 50 30 BGEARN CCN=Nc1nc(-c2ccccc2)cs1 ZINC000004475396 188519065 /nfs/dbraw/zinc/51/90/65/188519065.db2.gz QQIITRMPLBUEQW-SWGQDTFXSA-N 0 0 217.297 3.228 50 30 BGEARN Cc1csc(N=NCc2ccc(F)cc2)n1 ZINC000004475477 342873051 /nfs/dbraw/zinc/87/30/51/342873051.db2.gz ZELAGQKVVFIFSH-AWNIVKPZSA-N 0 0 235.287 3.037 50 30 BGEARN O/N=C1\CCCC2=C1C[C@@H]1CCCC[C@H]1O2 ZINC000004476444 181827479 /nfs/dbraw/zinc/82/74/79/181827479.db2.gz VYOLIGMUJMNWIA-UKHFHMBCSA-N 0 0 221.300 3.234 50 30 BGEARN O/N=C1\CCCC2=C1C[C@@H]1CCCC[C@@H]1O2 ZINC000004476445 384376361 /nfs/dbraw/zinc/37/63/61/384376361.db2.gz VYOLIGMUJMNWIA-WRQNOBPZSA-N 0 0 221.300 3.234 50 30 BGEARN O/N=C1\CCCC2=C1C[C@H]1CCCC[C@H]1O2 ZINC000004476449 181827619 /nfs/dbraw/zinc/82/76/19/181827619.db2.gz VYOLIGMUJMNWIA-NSBWFAFESA-N 0 0 221.300 3.234 50 30 BGEARN O/N=C1\CCCC2=C1C[C@H]1CCCC[C@@H]1O2 ZINC000004476450 384375683 /nfs/dbraw/zinc/37/56/83/384375683.db2.gz VYOLIGMUJMNWIA-FMHHFNHWSA-N 0 0 221.300 3.234 50 30 BGEARN O/N=C/c1ccc(OCc2ccccc2F)cc1 ZINC000004498701 384064018 /nfs/dbraw/zinc/06/40/18/384064018.db2.gz MTRHSWTWMALCFG-CXUHLZMHSA-N 0 0 245.253 3.213 50 30 BGEARN CCC=CN=Nc1nc2ccccc2s1 ZINC000004499246 342875582 /nfs/dbraw/zinc/87/55/82/342875582.db2.gz HFYUQMQBDOCOMO-JBBJQFSESA-N 0 0 217.297 3.270 50 30 BGEARN OCCCCCCCCCCCS ZINC000004501366 183044184 /nfs/dbraw/zinc/04/41/84/183044184.db2.gz ULGGZAVAARQJCS-UHFFFAOYSA-N 0 0 204.379 3.419 50 30 BGEARN CC1(C)OC(C)(C)/C(=C\c2ccc(F)cc2)C1=O ZINC000004511933 187246587 /nfs/dbraw/zinc/24/65/87/187246587.db2.gz FVOWCLBWRBFLRJ-XFXZXTDPSA-N 0 0 248.297 3.366 50 30 BGEARN C/C(=N\NC(=S)Nc1ccccc1)C(C)(C)C ZINC000004514283 188276462 /nfs/dbraw/zinc/27/64/62/188276462.db2.gz IXUKXXAMTHAVKB-XNTDXEJSSA-N 0 0 249.383 3.395 50 30 BGEARN COc1ccccc1NC=C1CCC[C@@H](C)C1=O ZINC000004516830 175336094 /nfs/dbraw/zinc/33/60/94/175336094.db2.gz LMLNBJLTLZJLBS-KPMWUXBGSA-N 0 0 245.322 3.380 50 30 BGEARN COc1ccccc1NC=C1CCC[C@H](C)C1=O ZINC000004516831 175335947 /nfs/dbraw/zinc/33/59/47/175335947.db2.gz LMLNBJLTLZJLBS-OCUQMRJBSA-N 0 0 245.322 3.380 50 30 BGEARN CC(=[NH+][N-]c1ccccc1)c1ccccc1N ZINC000004520983 188276395 /nfs/dbraw/zinc/27/63/95/188276395.db2.gz OHOPPWNOBIEEIT-LFIBNONCSA-N 0 0 225.295 3.105 50 30 BGEARN CC(C)N=Nc1nc2ccccc2s1 ZINC000004522596 188276970 /nfs/dbraw/zinc/27/69/70/188276970.db2.gz TZHQLYDPJQZYNF-UHFFFAOYSA-N 0 0 205.286 3.104 50 30 BGEARN CC(C)CC(=O)Nc1ccc(C#N)c(Cl)c1 ZINC000004524507 166772184 /nfs/dbraw/zinc/77/21/84/166772184.db2.gz MFGMFSKLDNJQCZ-UHFFFAOYSA-N 0 0 236.702 3.196 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2ccccc2)o1 ZINC000004526463 178370023 /nfs/dbraw/zinc/37/00/23/178370023.db2.gz HAPHMXUPEVEFOQ-HJWRWDBZSA-N 0 0 212.248 3.484 50 30 BGEARN Cc1ccc(NN=Cc2ccccc2)cc1 ZINC000004528847 342748518 /nfs/dbraw/zinc/74/85/18/342748518.db2.gz QSRGDJNHRNUFIY-RVDMUPIBSA-N 0 0 210.280 3.441 50 30 BGEARN COc1ccc(C=NNc2ccc(C)cc2)cc1 ZINC000004528849 175048863 /nfs/dbraw/zinc/04/88/63/175048863.db2.gz QWGVQOCLXBFOFG-LFIBNONCSA-N 0 0 240.306 3.450 50 30 BGEARN N=C(N=NC=CCc1ccccc1)c1ccccc1 ZINC000004530031 188101466 /nfs/dbraw/zinc/10/14/66/188101466.db2.gz XGBVETYOKDVGAW-MRJMLVAMSA-N 0 0 249.317 3.091 50 30 BGEARN C=C1C(=O)C2c3ccccc3C1c1ccccc12 ZINC000004530543 384066129 /nfs/dbraw/zinc/06/61/29/384066129.db2.gz HOCLPYXRDKJERW-UHFFFAOYSA-N 0 0 232.282 3.403 50 30 BGEARN O=C1/C(=C/c2ccco2)C[C@@H]2CCCC[C@H]12 ZINC000004532362 346604044 /nfs/dbraw/zinc/60/40/44/346604044.db2.gz WYPCTYNXEASQHE-WIMICBDTSA-N 0 0 216.280 3.442 50 30 BGEARN O=C1/C(=C/c2ccco2)C[C@H]2CCCC[C@H]12 ZINC000004532363 342748768 /nfs/dbraw/zinc/74/87/68/342748768.db2.gz WYPCTYNXEASQHE-OMTDHXKNSA-N 0 0 216.280 3.442 50 30 BGEARN O=C1/C(=C/c2ccco2)C[C@@H]2CCCC[C@@H]12 ZINC000004532364 346603922 /nfs/dbraw/zinc/60/39/22/346603922.db2.gz WYPCTYNXEASQHE-OUISBNNMSA-N 0 0 216.280 3.442 50 30 BGEARN O=C(/C=C\c1cccc(O)c1)c1ccccc1 ZINC000004532498 384067078 /nfs/dbraw/zinc/06/70/78/384067078.db2.gz FGLRWHNZUBAWJK-KTKRTIGZSA-N 0 0 224.259 3.288 50 30 BGEARN C/C(=N\OC(=O)c1ccccc1)c1cccs1 ZINC000004535637 188101827 /nfs/dbraw/zinc/10/18/27/188101827.db2.gz VEDLFVRPLQEYON-GXDHUFHOSA-N 0 0 245.303 3.329 50 30 BGEARN C[C@@H]1CCC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000004547742 176062411 /nfs/dbraw/zinc/06/24/11/176062411.db2.gz IURLLHLADSUIRP-CEXMDJMXSA-N 0 0 244.290 3.188 50 30 BGEARN C[C@H]1CCC/C(=C\c2ccc3c(c2)OCO3)C1=O ZINC000004547743 177069294 /nfs/dbraw/zinc/06/92/94/177069294.db2.gz IURLLHLADSUIRP-QVIVLVACSA-N 0 0 244.290 3.188 50 30 BGEARN COc1ccc(/C=C2\CCC[C@@H](C)C2=O)cc1 ZINC000004547745 175048547 /nfs/dbraw/zinc/04/85/47/175048547.db2.gz QGMNVHNWJKXOLJ-BVRAVYJCSA-N 0 0 230.307 3.468 50 30 BGEARN COc1ccc(/C=C2\CCC[C@H](C)C2=O)cc1 ZINC000004547746 175047956 /nfs/dbraw/zinc/04/79/56/175047956.db2.gz QGMNVHNWJKXOLJ-CDDSVFCYSA-N 0 0 230.307 3.468 50 30 BGEARN Cc1ccccc1/N=C/c1ccc(O)cc1O ZINC000004548228 179244601 /nfs/dbraw/zinc/24/46/01/179244601.db2.gz DLSTWQDKQZNKCH-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN C[C@@H](CS)[C@H]1CC[C@@H](C)[C@@H](S)C1 ZINC000004558446 176235704 /nfs/dbraw/zinc/23/57/04/176235704.db2.gz SUNXFMPZAFGPFW-KATARQTJSA-N 0 0 204.404 3.287 50 30 BGEARN N#C[C@H](c1ccc(Cl)cc1)c1ccccn1 ZINC000004558892 181066762 /nfs/dbraw/zinc/06/67/62/181066762.db2.gz TVLXKCIMEBLREH-GFCCVEGCSA-N 0 0 228.682 3.390 50 30 BGEARN C=CCc1cc(C=O)cc(OC)c1OCCC ZINC000004560569 398294407 /nfs/dbraw/zinc/29/44/07/398294407.db2.gz FZBZSICHGJRTAK-UHFFFAOYSA-N 0 0 234.295 3.025 50 30 BGEARN CN1c2ccccc2S/C1=C\C(=O)C1CC1 ZINC000004560738 172958767 /nfs/dbraw/zinc/95/87/67/172958767.db2.gz UKXOHGHRIINNAW-JYRVWZFOSA-N 0 0 231.320 3.049 50 30 BGEARN O=C(/C=C\c1ccccc1O)c1ccccc1 ZINC000004566597 384070392 /nfs/dbraw/zinc/07/03/92/384070392.db2.gz UDOOPSJCRMKSGL-KHPPLWFESA-N 0 0 224.259 3.288 50 30 BGEARN O=C(/C=C\c1cccs1)c1ccccn1 ZINC000004566607 181850588 /nfs/dbraw/zinc/85/05/88/181850588.db2.gz SCYJTOXGAXKLKG-SREVYHEPSA-N 0 0 215.277 3.039 50 30 BGEARN Cc1ccc(/C=C/C(=O)c2cccnc2)cc1 ZINC000004566655 178354882 /nfs/dbraw/zinc/35/48/82/178354882.db2.gz XCSUPHNPDAJHIX-CMDGGOBGSA-N 0 0 223.275 3.286 50 30 BGEARN CC(C)CCNC1=CC(=O)C[C@H](c2ccco2)C1 ZINC000004566727 384425627 /nfs/dbraw/zinc/42/56/27/384425627.db2.gz HDQZLUUKSPWBDT-GFCCVEGCSA-N 0 0 247.338 3.246 50 30 BGEARN CC(C)CCNC1=CC(=O)C[C@@H](c2ccco2)C1 ZINC000004566728 384425765 /nfs/dbraw/zinc/42/57/65/384425765.db2.gz HDQZLUUKSPWBDT-LBPRGKRZSA-N 0 0 247.338 3.246 50 30 BGEARN Cc1cccc(/C=C\C(=O)c2cccnc2)c1 ZINC000004566889 342749181 /nfs/dbraw/zinc/74/91/81/342749181.db2.gz RXWDMCSVKGBFDD-FPLPWBNLSA-N 0 0 223.275 3.286 50 30 BGEARN Cc1ccc(/C=C\C(=O)c2ccncc2)cc1 ZINC000004567010 178357710 /nfs/dbraw/zinc/35/77/10/178357710.db2.gz HKHRLQXSRFTACT-SREVYHEPSA-N 0 0 223.275 3.286 50 30 BGEARN CCC/C(=N\O)c1c(C)[nH]c2ccccc21 ZINC000004575217 168425680 /nfs/dbraw/zinc/42/56/80/168425680.db2.gz ZTSMSJCVZJKDGD-NTCAYCPXSA-N 0 0 216.284 3.455 50 30 BGEARN O=C(/C=C\c1ccc(O)cc1)c1ccccc1 ZINC000004577626 384068794 /nfs/dbraw/zinc/06/87/94/384068794.db2.gz PWWCDTYUYPOAIU-FLIBITNWSA-N 0 0 224.259 3.288 50 30 endogenous,in-man BGEARN O=C1C(=O)/C(=C/c2cccs2)c2ccccc21 ZINC000004578457 342749431 /nfs/dbraw/zinc/74/94/31/342749431.db2.gz HCHPIKOEGJEIJD-XYOKQWHBSA-N 0 0 240.283 3.054 50 30 BGEARN CC1(C)OC(C)(C)/C(=C\c2ccccc2)C1=O ZINC000004580301 187247023 /nfs/dbraw/zinc/24/70/23/187247023.db2.gz CHSRKCFZFGTIHO-BENRWUELSA-N 0 0 230.307 3.227 50 30 BGEARN C(=NN1CCCCCC1)c1ccc2c(c1)CCC2 ZINC000004582455 368369306 /nfs/dbraw/zinc/36/93/06/368369306.db2.gz SJCSSQNMVNIERH-UHFFFAOYSA-N 0 0 242.366 3.385 50 30 BGEARN O=C(/C=C/c1cccs1)c1ccco1 ZINC000004582793 181845840 /nfs/dbraw/zinc/84/58/40/181845840.db2.gz HIBLXINPOYYHFI-AATRIKPKSA-N 0 0 204.250 3.237 50 30 BGEARN O=[N+]([O-])c1ccc(/N=C/c2cccs2)cc1 ZINC000004582918 182928940 /nfs/dbraw/zinc/92/89/40/182928940.db2.gz ZDNQNPWNUJXJNB-XYOKQWHBSA-N 0 0 232.264 3.407 50 30 BGEARN C=CCNC(=O)Nc1cccc2ccccc21 ZINC000004582948 166381677 /nfs/dbraw/zinc/38/16/77/166381677.db2.gz XWJUAWPZXJZKDI-UHFFFAOYSA-N 0 0 226.279 3.147 50 30 BGEARN CC(C)=NOC(=O)Nc1cccc(Cl)c1 ZINC000004582969 191119712 /nfs/dbraw/zinc/11/97/12/191119712.db2.gz MDWNFGZAYGWRFB-UHFFFAOYSA-N 0 0 226.663 3.284 50 30 BGEARN CC(C)=NOC(=O)Nc1ccccc1Cl ZINC000004582975 356362863 /nfs/dbraw/zinc/36/28/63/356362863.db2.gz UGQIWBAGAMCUTG-UHFFFAOYSA-N 0 0 226.663 3.284 50 30 BGEARN CC(C)=NOC(=O)Nc1ccc(C)cc1C ZINC000004583040 387233341 /nfs/dbraw/zinc/23/33/41/387233341.db2.gz UEPOVLKKDNCHMD-UHFFFAOYSA-N 0 0 220.272 3.248 50 30 BGEARN CCCOc1nsc(SCCC)c1C#N ZINC000004593267 169328933 /nfs/dbraw/zinc/32/89/33/169328933.db2.gz GWZNWGATLDQLKD-UHFFFAOYSA-N 0 0 242.369 3.306 50 30 BGEARN CCCSc1snc(OC(C)C)c1C#N ZINC000004593430 169342035 /nfs/dbraw/zinc/34/20/35/169342035.db2.gz OCJDZGMQYWXUCN-UHFFFAOYSA-N 0 0 242.369 3.304 50 30 BGEARN Cc1ccc(CN=Nc2nc(C)c(C)s2)o1 ZINC000004600517 178357555 /nfs/dbraw/zinc/35/75/55/178357555.db2.gz WINZMSRXPFXJIJ-WUXMJOGZSA-N 0 0 235.312 3.107 50 30 BGEARN O=C(/C=C/c1ccco1)c1cccc([N+](=O)[O-])c1 ZINC000004603730 181845091 /nfs/dbraw/zinc/84/50/91/181845091.db2.gz DUWCFILRTWWPFG-VOTSOKGWSA-N 0 0 243.218 3.084 50 30 BGEARN Cc1ccc(/N=C/c2ccc(O)cc2O)cc1 ZINC000004603893 178360204 /nfs/dbraw/zinc/36/02/04/178360204.db2.gz GIIHPUPVBCPYQH-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN C=CCN(CC=C)Cc1ccccc1OCC ZINC000004616894 166336565 /nfs/dbraw/zinc/33/65/65/166336565.db2.gz LNYNRCDXMJBXOI-UHFFFAOYSA-N 0 0 231.339 3.259 50 30 BGEARN CCC(=O)Nc1sc2c(c1C#N)CCCCC2 ZINC000004646780 168248853 /nfs/dbraw/zinc/24/88/53/168248853.db2.gz UUNVZANCCCDKBD-UHFFFAOYSA-N 0 0 248.351 3.237 50 30 BGEARN Oc1ccccc1C=NNc1ccc(Cl)cc1 ZINC000004647127 183299843 /nfs/dbraw/zinc/29/98/43/183299843.db2.gz WGALJUGSRQATOD-OQLLNIDSSA-N 0 0 246.697 3.492 50 30 BGEARN O=C(/C=C/c1ccc(F)cc1)c1cccc(O)c1 ZINC000004649237 384029210 /nfs/dbraw/zinc/02/92/10/384029210.db2.gz RSHHKKMLRZFLAF-RMKNXTFCSA-N 0 0 242.249 3.427 50 30 BGEARN CCn1ncc(/C=C/C(=O)c2ccccc2)c1C ZINC000004651474 172251317 /nfs/dbraw/zinc/25/13/17/172251317.db2.gz VVFYQOKKAYLJKP-MDZDMXLPSA-N 0 0 240.306 3.108 50 30 BGEARN C[C@@H]1CCC/C(=C\c2ccc(O)cc2)C1=O ZINC000004656502 176062432 /nfs/dbraw/zinc/06/24/32/176062432.db2.gz WEAISWDHPIHAKA-QSARLWQPSA-N 0 0 216.280 3.165 50 30 BGEARN Cc1ccc(C(=O)Nc2ccc(C#N)cc2)cc1 ZINC000004656666 384032510 /nfs/dbraw/zinc/03/25/10/384032510.db2.gz COUPECWFYCBHIZ-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN O=C(C=CNc1ccccc1O)c1ccccc1 ZINC000004663048 410008424 /nfs/dbraw/zinc/00/84/24/410008424.db2.gz MIEPYMKDEDCLNA-ZHACJKMWSA-N 0 0 239.274 3.201 50 30 BGEARN Cc1cccc(NC=CC(=O)c2ccccc2)n1 ZINC000004663262 179121256 /nfs/dbraw/zinc/12/12/56/179121256.db2.gz JNLYASLIVXRAAS-ZHACJKMWSA-N 0 0 238.290 3.199 50 30 BGEARN C=CCOc1ccc2c(C)c(C)c(=O)oc2c1C ZINC000004669061 136331474 /nfs/dbraw/zinc/33/14/74/136331474.db2.gz RVJCVDLQFZYTGT-UHFFFAOYSA-N 0 0 244.290 3.283 50 30 BGEARN Cc1ccc(/C=C/C(=O)c2ccccc2)o1 ZINC000004670142 178355004 /nfs/dbraw/zinc/35/50/04/178355004.db2.gz DLWUHLKXXCVAMJ-MDZDMXLPSA-N 0 0 212.248 3.484 50 30 BGEARN COc1ccc(C(=O)/C=C/c2ccco2)cc1 ZINC000004670146 175052946 /nfs/dbraw/zinc/05/29/46/175052946.db2.gz BHFGGNLNMIPQQY-CMDGGOBGSA-N 0 0 228.247 3.184 50 30 BGEARN COc1ccc(C(=O)/C=C/c2ccc(C)o2)cc1 ZINC000004670147 175053172 /nfs/dbraw/zinc/05/31/72/175053172.db2.gz LVIQTRCKMFAMIW-MDZDMXLPSA-N 0 0 242.274 3.493 50 30 BGEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccco1 ZINC000004671760 178271600 /nfs/dbraw/zinc/27/16/00/178271600.db2.gz BGHQCQCDWXQGAI-MDWZMJQESA-N 0 0 230.223 3.247 50 30 BGEARN O=C(c1ccccc1)[C@H]1O[C@H]1c1ccc(F)cc1 ZINC000004671875 343942875 /nfs/dbraw/zinc/94/28/75/343942875.db2.gz JSNXRAUQMWIZHM-LSDHHAIUSA-N 0 0 242.249 3.149 50 30 BGEARN O=C(c1ccccc1)[C@@H]1O[C@H]1c1ccc(F)cc1 ZINC000004671876 343942724 /nfs/dbraw/zinc/94/27/24/343942724.db2.gz JSNXRAUQMWIZHM-GJZGRUSLSA-N 0 0 242.249 3.149 50 30 BGEARN O=C(c1ccccc1)[C@H]1O[C@@H]1c1ccc(F)cc1 ZINC000004671877 182677937 /nfs/dbraw/zinc/67/79/37/182677937.db2.gz JSNXRAUQMWIZHM-HUUCEWRRSA-N 0 0 242.249 3.149 50 30 BGEARN O=C(c1ccccc1)[C@@H]1O[C@@H]1c1ccc(F)cc1 ZINC000004671878 182676535 /nfs/dbraw/zinc/67/65/35/182676535.db2.gz JSNXRAUQMWIZHM-CABCVRRESA-N 0 0 242.249 3.149 50 30 BGEARN CC1(C)CC(=O)C=C(c2ccccc2)C1 ZINC000004672031 384063959 /nfs/dbraw/zinc/06/39/59/384063959.db2.gz GYKMJRAFILCDKJ-UHFFFAOYSA-N 0 0 200.281 3.459 50 30 BGEARN Cc1ccc(NC=C2CCC[C@H](C)C2=O)c(O)c1 ZINC000004675611 343943570 /nfs/dbraw/zinc/94/35/70/343943570.db2.gz ORUYRIQCPLKMBL-UTEVDWOZSA-N 0 0 245.322 3.386 50 30 BGEARN Cc1ccc(NC=C2CCC[C@@H](C)C2=O)c(O)c1 ZINC000004675612 178710727 /nfs/dbraw/zinc/71/07/27/178710727.db2.gz ORUYRIQCPLKMBL-LWMMSDEHSA-N 0 0 245.322 3.386 50 30 BGEARN N#Cc1c(Br)sc2c1CCCC2 ZINC000004681017 181072773 /nfs/dbraw/zinc/07/27/73/181072773.db2.gz PJGMUCOJAKFGMB-UHFFFAOYSA-N 0 0 242.141 3.261 50 30 BGEARN O=C1CCCC1=CNc1cccc(Cl)c1 ZINC000004690399 343963288 /nfs/dbraw/zinc/96/32/88/343963288.db2.gz SYUVTSNFQVXANT-HJWRWDBZSA-N 0 0 221.687 3.389 50 30 BGEARN CC/C(=C\N(C)C)C(=O)c1c(F)cccc1F ZINC000004693394 384075607 /nfs/dbraw/zinc/07/56/07/384075607.db2.gz VTCUEDPHARPNQB-CMDGGOBGSA-N 0 0 239.265 3.003 50 30 BGEARN C/C(=C\C(=O)c1cccc(Cl)c1F)N(C)C ZINC000004693412 191121439 /nfs/dbraw/zinc/12/14/39/191121439.db2.gz AUIPJWVQARTWCQ-BQYQJAHWSA-N 0 0 241.693 3.127 50 30 BGEARN Cc1cccc(N/C(=N\O)c2ccccc2)c1 ZINC000004695443 179120304 /nfs/dbraw/zinc/12/03/04/179120304.db2.gz KXYGNISXVDVXQE-UHFFFAOYSA-N 0 0 226.279 3.243 50 30 BGEARN O=C1c2ccccc2CC/C1=C\c1ccncc1 ZINC000004695496 342750528 /nfs/dbraw/zinc/75/05/28/342750528.db2.gz BMJBYWJCQGXHFI-SDNWHVSQSA-N 0 0 235.286 3.294 50 30 BGEARN O=C1c2ccccc2CC/C1=C\c1ccccn1 ZINC000004695498 342750768 /nfs/dbraw/zinc/75/07/68/342750768.db2.gz ZXFHIHFMBOWHPB-ACCUITESSA-N 0 0 235.286 3.294 50 30 BGEARN O=C1c2ccccc2CC/C1=C\c1cccnc1 ZINC000004695499 182712266 /nfs/dbraw/zinc/71/22/66/182712266.db2.gz FQGOMCZTOHRVAC-GXDHUFHOSA-N 0 0 235.286 3.294 50 30 BGEARN N#CN=C(Nc1ccccc1)Oc1ccccc1 ZINC000004695548 181026084 /nfs/dbraw/zinc/02/60/84/181026084.db2.gz OPXYHORWSFJADV-UHFFFAOYSA-N 0 0 237.262 3.015 50 30 BGEARN CC(/C=C/c1ccc(/C=C\C(C)=N\O)cc1)=N\O ZINC000004701155 188276618 /nfs/dbraw/zinc/27/66/18/188276618.db2.gz OYPWIVGFUIGWPE-RPGXUSIGSA-N 0 0 244.294 3.413 50 30 BGEARN Nc1ccc(/C=C\C(=O)c2ccccc2)cc1 ZINC000004701254 346607663 /nfs/dbraw/zinc/60/76/63/346607663.db2.gz ODCATTUUPYWMMI-FLIBITNWSA-N 0 0 223.275 3.165 50 30 BGEARN Nc1cccc(/C=C\C(=O)c2ccccc2)c1 ZINC000004701256 342750555 /nfs/dbraw/zinc/75/05/55/342750555.db2.gz YCYTZAFYXNCYAD-KTKRTIGZSA-N 0 0 223.275 3.165 50 30 BGEARN Cn1c2ccccc2s/c1=N\N=C1CCCC1 ZINC000004703509 342750588 /nfs/dbraw/zinc/75/05/88/342750588.db2.gz JGQMTNSHEWIHBL-SQFISAMPSA-N 0 0 245.351 3.071 50 30 BGEARN C/C(=N\O)c1csc(-c2ccccc2)n1 ZINC000004710062 342750922 /nfs/dbraw/zinc/75/09/22/342750922.db2.gz FVKOYJDOHUHQMZ-MDWZMJQESA-N 0 0 218.281 3.008 50 30 BGEARN c1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000004714768 166229664 /nfs/dbraw/zinc/22/96/64/166229664.db2.gz OEVCAFXADCPZLF-XNTDXEJSSA-N 0 0 236.278 3.009 50 30 BGEARN O=C(/C=C/c1ccccc1)c1cccc(O)c1 ZINC000004726187 385133067 /nfs/dbraw/zinc/13/30/67/385133067.db2.gz PACTXFWSVIDIEX-MDZDMXLPSA-N 0 0 224.259 3.288 50 30 BGEARN c1ccc(CN=Nc2nncc3ccccc32)cc1 ZINC000004728579 166230198 /nfs/dbraw/zinc/23/01/98/166230198.db2.gz SYXAITLZOCJTFH-MHWRWJLKSA-N 0 0 248.289 3.076 50 30 BGEARN CN(C)c1ccc(C(=O)/C=C/c2ccco2)cc1 ZINC000004733471 187246936 /nfs/dbraw/zinc/24/69/36/187246936.db2.gz UNYGDCTUOSFBMJ-MDZDMXLPSA-N 0 0 241.290 3.242 50 30 BGEARN CCN1c2ccccc2S/C1=C\C(C)=O ZINC000004737554 342751539 /nfs/dbraw/zinc/75/15/39/342751539.db2.gz ZAQJHSAPJIMKAM-WQLSENKSSA-N 0 0 219.309 3.049 50 30 BGEARN Clc1ccc(CN=Nc2ccccn2)cc1 ZINC000004737975 344151917 /nfs/dbraw/zinc/15/19/17/344151917.db2.gz UJJDNCIXHPXARW-OQLLNIDSSA-N 0 0 231.686 3.181 50 30 BGEARN Cc1oc(/N=C/c2ccc(O)cc2)c(C#N)c1C ZINC000004739704 342751534 /nfs/dbraw/zinc/75/15/34/342751534.db2.gz PPFCKDUZQOYSMF-LZYBPNLTSA-N 0 0 240.262 3.224 50 30 BGEARN SCc1ccc2c3c(cccc31)CC2 ZINC000004749370 183315995 /nfs/dbraw/zinc/31/59/95/183315995.db2.gz BKRBXEASZKJRKP-UHFFFAOYSA-N 0 0 200.306 3.368 50 30 BGEARN C/C(CC(C)(C)Nc1ccccc1)=N\O ZINC000004750868 322813567 /nfs/dbraw/zinc/81/35/67/322813567.db2.gz MMDRAADPRBOFIM-GXDHUFHOSA-N 0 0 206.289 3.117 50 30 BGEARN COc1ccccc1NN=Cc1ccccc1F ZINC000004751070 133445709 /nfs/dbraw/zinc/44/57/09/133445709.db2.gz BZKKENPTEBDAKI-MHWRWJLKSA-N 0 0 244.269 3.280 50 30 BGEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccco1 ZINC000004754834 387460247 /nfs/dbraw/zinc/46/02/47/387460247.db2.gz XQGGPQJTNGEAMV-VMPITWQZSA-N 0 0 243.218 3.084 50 30 BGEARN CSC1=N/C(=C\c2ccccc2)C(=O)S1 ZINC000004755161 385001689 /nfs/dbraw/zinc/00/16/89/385001689.db2.gz QDIDVJWEDQMFGU-CLFYSBASSA-N 0 0 235.333 3.020 50 30 BGEARN CSC1=N/C(=C\c2cccs2)C(=O)S1 ZINC000004755285 175455917 /nfs/dbraw/zinc/45/59/17/175455917.db2.gz PWBDWFXSCBZJPH-ALCCZGGFSA-N 0 0 241.362 3.081 50 30 BGEARN C=C[C@H](O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000004759509 387233627 /nfs/dbraw/zinc/23/36/27/387233627.db2.gz NSVHJIZRVBHCQO-INIZCTEOSA-N 0 0 222.287 3.477 50 30 BGEARN C=C[C@@H](O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000004759510 387234408 /nfs/dbraw/zinc/23/44/08/387234408.db2.gz NSVHJIZRVBHCQO-MRXNPFEDSA-N 0 0 222.287 3.477 50 30 BGEARN CC(C)/C=C1\CC/C(=C\c2ccncc2)C1=O ZINC000004762462 188276543 /nfs/dbraw/zinc/27/65/43/188276543.db2.gz RJVRLJVJLCNJMC-UTLPMFLDSA-N 0 0 227.307 3.410 50 30 BGEARN CC(C)/C=C1\CC/C(=C\c2cccnc2)C1=O ZINC000004762465 344189743 /nfs/dbraw/zinc/18/97/43/344189743.db2.gz VPJDFECWIMHGHZ-UQNWOCKMSA-N 0 0 227.307 3.410 50 30 BGEARN CC(C)Oc1nsc(SC(C)C)c1C#N ZINC000004771116 167315821 /nfs/dbraw/zinc/31/58/21/167315821.db2.gz IBBRBPFBCIRABE-UHFFFAOYSA-N 0 0 242.369 3.302 50 30 BGEARN O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccco1 ZINC000004774927 181839147 /nfs/dbraw/zinc/83/91/47/181839147.db2.gz NSUYUXFCVIEMIN-VOTSOKGWSA-N 0 0 243.218 3.084 50 30 BGEARN CC(C)=NOC(=O)Nc1cccc(C)c1C ZINC000004774935 191120526 /nfs/dbraw/zinc/12/05/26/191120526.db2.gz RZSZIHHYBFHXME-UHFFFAOYSA-N 0 0 220.272 3.248 50 30 BGEARN CC(C)=NOC(=O)Nc1cc(C)cc(C)c1 ZINC000004775220 191121025 /nfs/dbraw/zinc/12/10/25/191121025.db2.gz ACWAOXYQVJLWIE-UHFFFAOYSA-N 0 0 220.272 3.248 50 30 BGEARN CC(C)=NOC(=O)Nc1cc(C)ccc1C ZINC000004775223 187815575 /nfs/dbraw/zinc/81/55/75/187815575.db2.gz MSIWQTUGLRWPSO-UHFFFAOYSA-N 0 0 220.272 3.248 50 30 BGEARN Clc1ccc(NC2=NCCS2)c(Cl)c1 ZINC000004775513 342752041 /nfs/dbraw/zinc/75/20/41/342752041.db2.gz WKHUCEWZQWLHHO-UHFFFAOYSA-N 0 0 247.150 3.317 50 30 BGEARN CC(C)=NOC(=O)Nc1ccc(C)c(C)c1 ZINC000004776569 187645043 /nfs/dbraw/zinc/64/50/43/187645043.db2.gz PPWKARUXOPXSKR-UHFFFAOYSA-N 0 0 220.272 3.248 50 30 BGEARN CC(C)=NOC(=O)Nc1c(C)cccc1C ZINC000004776582 191120713 /nfs/dbraw/zinc/12/07/13/191120713.db2.gz SSSNTQDROCBHMD-UHFFFAOYSA-N 0 0 220.272 3.248 50 30 BGEARN CCc1ccccc1NC(=O)ON=C(C)C ZINC000004776607 171887474 /nfs/dbraw/zinc/88/74/74/171887474.db2.gz OMEFAUGVKYJJSW-UHFFFAOYSA-N 0 0 220.272 3.193 50 30 BGEARN Cc1ccc(/C(=N/O)c2cccs2)cc1 ZINC000004783166 178351336 /nfs/dbraw/zinc/35/13/36/178351336.db2.gz RNIHSJJEPWOUKG-SEYXRHQNSA-N 0 0 217.293 3.283 50 30 BGEARN CCCc1nc(Cl)c(C#N)c2c1CCCC2 ZINC000004785326 344238911 /nfs/dbraw/zinc/23/89/11/344238911.db2.gz SIKVINVHTCKQLN-UHFFFAOYSA-N 0 0 234.730 3.438 50 30 BGEARN CCN1c2cc(OC)ccc2S/C1=C\C(C)=O ZINC000004793192 342752358 /nfs/dbraw/zinc/75/23/58/342752358.db2.gz BGVLELSCIHASRV-QPEQYQDCSA-N 0 0 249.335 3.058 50 30 in-vitro BGEARN COc1cccc(/C=N/c2ccc(C)cc2)c1O ZINC000004793359 175241808 /nfs/dbraw/zinc/24/18/08/175241808.db2.gz OYEREWRJWMPHMA-MHWRWJLKSA-N 0 0 241.290 3.460 50 30 in-vivo BGEARN O=C1/C=C\CCCc2ccc(cc2)CC1 ZINC000004795398 182713054 /nfs/dbraw/zinc/71/30/54/182713054.db2.gz HWMNLHCSJRPJQE-HYXAFXHYSA-N 0 0 200.281 3.081 50 30 BGEARN CCc1nc(SC)c(C#N)c2c1CCCC2 ZINC000004798260 172000232 /nfs/dbraw/zinc/00/02/32/172000232.db2.gz CFGXOFUACWKERW-UHFFFAOYSA-N 0 0 232.352 3.116 50 30 BGEARN CN(/N=C/c1ccccc1)c1ccccc1 ZINC000004798789 172291370 /nfs/dbraw/zinc/29/13/70/172291370.db2.gz WUSDCMLIVSVEIR-NTCAYCPXSA-N 0 0 210.280 3.157 50 30 BGEARN N#Cc1ccc(C=NNc2ccccc2)cc1 ZINC000004799518 187711494 /nfs/dbraw/zinc/71/14/94/187711494.db2.gz CXCWFSDDYJMHAM-LFIBNONCSA-N 0 0 221.263 3.004 50 30 BGEARN Cc1ccccc1C(=O)Oc1ccc(C#N)cc1 ZINC000004809006 179254379 /nfs/dbraw/zinc/25/43/79/179254379.db2.gz FSXGXLHUUDLHFG-UHFFFAOYSA-N 0 0 237.258 3.086 50 30 BGEARN Cc1cccc(C(=O)Oc2ccc(C#N)cc2)c1 ZINC000004809010 344265246 /nfs/dbraw/zinc/26/52/46/344265246.db2.gz MXIPYKKEKKPXKQ-UHFFFAOYSA-N 0 0 237.258 3.086 50 30 BGEARN C=C(C)Cn1c2ccccc2nc1C1CC1 ZINC000004810065 187363607 /nfs/dbraw/zinc/36/36/07/187363607.db2.gz QKUPNXSIWODKDA-UHFFFAOYSA-N 0 0 212.296 3.490 50 30 BGEARN C=CCn1c2ccccc2nc1-c1ccco1 ZINC000004813171 386788279 /nfs/dbraw/zinc/78/82/79/386788279.db2.gz YIZNFVRSVHLZIF-UHFFFAOYSA-N 0 0 224.263 3.482 50 30 BGEARN CC[C@@H](C)Oc1c(Cl)cc(C#N)cc1OC ZINC000004813945 344272252 /nfs/dbraw/zinc/27/22/52/344272252.db2.gz BFOQTECLVHQAJT-MRVPVSSYSA-N 0 0 239.702 3.398 50 30 BGEARN CC[C@H](C)Oc1c(Cl)cc(C#N)cc1OC ZINC000004813946 171356405 /nfs/dbraw/zinc/35/64/05/171356405.db2.gz BFOQTECLVHQAJT-QMMMGPOBSA-N 0 0 239.702 3.398 50 30 BGEARN c1[nH]c2ccccc2c1CN=Nc1ccccn1 ZINC000004817161 166229846 /nfs/dbraw/zinc/22/98/46/166229846.db2.gz SJTRSXAXVHIEJP-LICLKQGHSA-N 0 0 236.278 3.009 50 30 BGEARN COc1cc(C)ccc1C(=O)C=C(C)C ZINC000004825663 356362577 /nfs/dbraw/zinc/36/25/77/356362577.db2.gz LPEXXUFLGSXMCJ-UHFFFAOYSA-N 0 0 204.269 3.153 50 30 BGEARN CC1=C(C)C(=O)[C@@](C)(c2ccccc2)[C@H](C)C1=O ZINC000004825689 168079946 /nfs/dbraw/zinc/07/99/46/168079946.db2.gz NZWRFYFPTDOXFX-MLGOLLRUSA-N 0 0 242.318 3.069 50 30 BGEARN CC1=C(C)C(=O)[C@@](C)(c2ccccc2)[C@@H](C)C1=O ZINC000004825694 168080796 /nfs/dbraw/zinc/08/07/96/168080796.db2.gz NZWRFYFPTDOXFX-BLLLJJGKSA-N 0 0 242.318 3.069 50 30 BGEARN CC1=C(C)C(=O)[C@](C)(c2ccccc2)[C@H](C)C1=O ZINC000004825696 168079892 /nfs/dbraw/zinc/07/98/92/168079892.db2.gz NZWRFYFPTDOXFX-WBMJQRKESA-N 0 0 242.318 3.069 50 30 BGEARN CC1=C(C)C(=O)[C@](C)(c2ccccc2)[C@@H](C)C1=O ZINC000004825699 168079915 /nfs/dbraw/zinc/07/99/15/168079915.db2.gz NZWRFYFPTDOXFX-LRDDRELGSA-N 0 0 242.318 3.069 50 30 BGEARN Cc1ccccc1C=NNc1ccccc1 ZINC000004826032 179244973 /nfs/dbraw/zinc/24/49/73/179244973.db2.gz UHDNVXKNEGVXBE-RVDMUPIBSA-N 0 0 210.280 3.441 50 30 BGEARN CN(/N=C/c1ccc(C#N)cc1)c1ccccc1 ZINC000004826036 172291380 /nfs/dbraw/zinc/29/13/80/172291380.db2.gz MLWFZMFZTBBNHZ-SFQUDFHCSA-N 0 0 235.290 3.029 50 30 BGEARN O=C1c2ccccc2CC/C1=C\c1ccco1 ZINC000004826083 182712008 /nfs/dbraw/zinc/71/20/08/182712008.db2.gz PDWWVCVTQZAQFE-ZRDIBKRKSA-N 0 0 224.259 3.492 50 30 aggregator BGEARN CC[C@]1(c2ccccc2)CCC(C#N)=C1N ZINC000004826162 356362545 /nfs/dbraw/zinc/36/25/45/356362545.db2.gz CBRZMQFBVYDRGV-BXUZGUMPSA-N 0 0 212.296 3.288 50 30 BGEARN CC[C@@]1(c2ccccc2)CCC(C#N)=C1N ZINC000004826169 171216166 /nfs/dbraw/zinc/21/61/66/171216166.db2.gz CBRZMQFBVYDRGV-RISCZKNCSA-N 0 0 212.296 3.288 50 30 BGEARN N#C[C@H](C(=O)Cc1ccccc1)c1ccccc1 ZINC000004826186 181063136 /nfs/dbraw/zinc/06/31/36/181063136.db2.gz PGPFUKMIXWNORQ-HNNXBMFYSA-N 0 0 235.286 3.106 50 30 BGEARN N#C[C@@H](C(=O)Cc1ccccc1)c1ccccc1 ZINC000004826200 181054552 /nfs/dbraw/zinc/05/45/52/181054552.db2.gz PGPFUKMIXWNORQ-OAHLLOKOSA-N 0 0 235.286 3.106 50 30 BGEARN Cc1ccc(/C=N/C(=O)c2ccccc2)cc1 ZINC000004828567 178358134 /nfs/dbraw/zinc/35/81/34/178358134.db2.gz IRHCAUBIBLXRNO-LFIBNONCSA-N 0 0 223.275 3.254 50 30 BGEARN Cc1ccc(C(=O)Oc2ccc(C#N)cc2)cc1 ZINC000004828690 384680869 /nfs/dbraw/zinc/68/08/69/384680869.db2.gz QIAWNOODTBZTGG-UHFFFAOYSA-N 0 0 237.258 3.086 50 30 BGEARN Cc1ccccc1COc1ccc(C#N)cc1 ZINC000004829124 179285482 /nfs/dbraw/zinc/28/54/82/179285482.db2.gz OJVQYBIHEFZZEL-UHFFFAOYSA-N 0 0 223.275 3.446 50 30 BGEARN C[C@]12C=CC3=CC(=O)CC[C@H]3[C@H]1CC=CC2 ZINC000004831137 177481250 /nfs/dbraw/zinc/48/12/50/177481250.db2.gz FXOUFKCTHRODGA-KFWWJZLASA-N 0 0 214.308 3.434 50 30 BGEARN C[C@]12C=CC3=CC(=O)CC[C@H]3[C@@H]1CC=CC2 ZINC000004831139 177481458 /nfs/dbraw/zinc/48/14/58/177481458.db2.gz FXOUFKCTHRODGA-ILXRZTDVSA-N 0 0 214.308 3.434 50 30 BGEARN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@@H](C)C3=C[C@@H]12 ZINC000004832998 344478738 /nfs/dbraw/zinc/47/87/38/344478738.db2.gz PXOYOCNNSUAQNS-VDYMJLGFSA-N 0 0 232.323 3.241 50 30 biogenic,in-man BGEARN C=C1C(=O)O[C@@H]2C[C@@]3(C)CCC[C@H](C)C3=C[C@@H]12 ZINC000004832999 344478800 /nfs/dbraw/zinc/47/88/00/344478800.db2.gz PXOYOCNNSUAQNS-SQWGHXPGSA-N 0 0 232.323 3.241 50 30 biogenic,in-man BGEARN c1ccc(CN=Nc2ncc3ccccc3n2)cc1 ZINC000004837650 166229649 /nfs/dbraw/zinc/22/96/49/166229649.db2.gz DFFHMHZDNRYCKP-LICLKQGHSA-N 0 0 248.289 3.076 50 30 BGEARN C=CC[NH2+]Cc1ccc(-c2ccccc2F)o1 ZINC000004841318 386786508 /nfs/dbraw/zinc/78/65/08/386786508.db2.gz OHPRBXDPUSBFRC-UHFFFAOYSA-N 0 0 231.270 3.361 50 30 BGEARN CCc1[nH]c(=S)c(C#N)c2c1CCCC2 ZINC000004843946 344512942 /nfs/dbraw/zinc/51/29/42/344512942.db2.gz SCLRLTJBDNRRCW-UHFFFAOYSA-N 0 0 218.325 3.057 50 30 BGEARN CCNc1oc(/C=C/c2cccs2)nc1C#N ZINC000004852270 170179224 /nfs/dbraw/zinc/17/92/24/170179224.db2.gz NJHARXWGJNXJCD-AATRIKPKSA-N 0 0 245.307 3.210 50 30 BGEARN O=C(/C=C/c1ccc(O)cc1)c1cccs1 ZINC000004854925 397929966 /nfs/dbraw/zinc/92/99/66/397929966.db2.gz MCMNCKMDUDICKW-VMPITWQZSA-N 0 0 230.288 3.350 50 30 BGEARN COC(C)(C)CCC[C@H](C)/C(C)=N/O ZINC000004859842 397980617 /nfs/dbraw/zinc/98/06/17/397980617.db2.gz MTCKHFGFXQVTKC-QTLFRQQHSA-N 0 0 201.310 3.068 50 30 BGEARN COC(C)(C)CCC[C@@H](C)/C(C)=N/O ZINC000004859843 344745271 /nfs/dbraw/zinc/74/52/71/344745271.db2.gz MTCKHFGFXQVTKC-UUOLZROSSA-N 0 0 201.310 3.068 50 30 BGEARN CCC(C)N=Nc1nnc(Cl)c2ccccc21 ZINC000004860332 384173867 /nfs/dbraw/zinc/17/38/67/384173867.db2.gz PMXBAFJUCVAIOS-ZSOIEALJSA-N 0 0 248.717 3.481 50 30 BGEARN CC(=CC(=O)C(F)(F)F)NC1CCCCCC1 ZINC000004864999 384178105 /nfs/dbraw/zinc/17/81/05/384178105.db2.gz PHVWPIDMMNQKDF-CMDGGOBGSA-N 0 0 249.276 3.334 50 30 BGEARN C=CCSc1nnc(-c2ccc(C)cc2)o1 ZINC000004866341 385620374 /nfs/dbraw/zinc/62/03/74/385620374.db2.gz ZVKNLPTVOIMNJG-UHFFFAOYSA-N 0 0 232.308 3.323 50 30 BGEARN Cc1ccc([N+](=O)[O-])cc1-c1ccc(C#N)o1 ZINC000004868080 384176756 /nfs/dbraw/zinc/17/67/56/384176756.db2.gz QMCZWCRHLOQVID-UHFFFAOYSA-N 0 0 228.207 3.035 50 30 BGEARN C=CCSc1nc2cc(OCC)ccc2[nH]1 ZINC000004893801 386790313 /nfs/dbraw/zinc/79/03/13/386790313.db2.gz CQWSGRBKHOEZIF-UHFFFAOYSA-N 0 0 234.324 3.240 50 30 BGEARN CCC(CC)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000004905833 168393915 /nfs/dbraw/zinc/39/39/15/168393915.db2.gz NGAQNVQVWNLQIT-UHFFFAOYSA-N 0 0 233.271 3.067 50 30 BGEARN C=CCc1cc(Cl)ccc1OCC[NH+](C)C ZINC000004915169 187299986 /nfs/dbraw/zinc/29/99/86/187299986.db2.gz ATSQKJJGZQDNKO-UHFFFAOYSA-N 0 0 239.746 3.009 50 30 BGEARN C=CCc1c(Cl)nc(Cl)nc1Cl ZINC000004921613 187712018 /nfs/dbraw/zinc/71/20/18/187712018.db2.gz RXPZJYKGHXZIEJ-UHFFFAOYSA-N 0 0 223.490 3.165 50 30 BGEARN C=CCc1cc(C=O)cc(OC)c1OC(C)C ZINC000004942727 342754727 /nfs/dbraw/zinc/75/47/27/342754727.db2.gz ODBLYZZOQPYPBK-UHFFFAOYSA-N 0 0 234.295 3.023 50 30 BGEARN C[C@]1(C#CCN2CCCCC2)CC1(Cl)Cl ZINC000004947748 385284379 /nfs/dbraw/zinc/28/43/79/385284379.db2.gz WJVSXBCSEJONTM-NSHDSACASA-N 0 0 246.181 3.060 50 30 BGEARN O=[N+]([O-])c1ccc(N=NC2CCCCC2)cc1 ZINC000004948337 360481127 /nfs/dbraw/zinc/48/11/27/360481127.db2.gz NCXJXQHKNOCCOV-UHFFFAOYSA-N 0 0 233.271 3.327 50 30 BGEARN C/C(=N/N)c1ccc(-c2ccccc2)cc1 ZINC000004950690 342754977 /nfs/dbraw/zinc/75/49/77/342754977.db2.gz HDDXXLBVPQVLQK-WJDWOHSUSA-N 0 0 210.280 3.036 50 30 BGEARN Cc1cccc(-c2ccc(/C=N/O)o2)c1 ZINC000004952850 635169677 /nfs/dbraw/zinc/16/96/77/635169677.db2.gz XPGFZAJSAHSKNC-MDWZMJQESA-N 0 0 201.225 3.063 50 30 BGEARN O=C1c2ccccc2S/C1=C/c1ccncc1 ZINC000004953965 343273473 /nfs/dbraw/zinc/27/34/73/343273473.db2.gz RRCRNGWFBFNBAL-UKTHLTGXSA-N 0 0 239.299 3.411 50 30 BGEARN CC1=CC(=O)C=C[C@@]1(C)C(Cl)(Cl)Cl ZINC000004973988 520849598 /nfs/dbraw/zinc/84/95/98/520849598.db2.gz HDMAZHTXTAAUMK-MRVPVSSYSA-N 0 0 239.529 3.448 50 30 BGEARN C=C(C)C(=O)O[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000004976239 342755337 /nfs/dbraw/zinc/75/53/37/342755337.db2.gz DABQKEQFLJIRHU-GHMZBOCLSA-N 0 0 210.317 3.321 50 30 BGEARN COc1ccc(/C=C/C(=O)c2ccc(C)o2)cc1 ZINC000004976873 175047557 /nfs/dbraw/zinc/04/75/57/175047557.db2.gz OFEQQTYRDPCJGU-RMKNXTFCSA-N 0 0 242.274 3.493 50 30 BGEARN Cc1csc(N=NCCCc2ccccc2)n1 ZINC000004977223 344877381 /nfs/dbraw/zinc/87/73/81/344877381.db2.gz DJBLOIWWEYKCAD-ZROIWOOFSA-N 0 0 245.351 3.482 50 30 BGEARN C=CCCC(C)N=Nc1ccccc1[N+](=O)[O-] ZINC000004978660 190974148 /nfs/dbraw/zinc/97/41/48/190974148.db2.gz YVPMQZVTVYEMSU-RAXLEYEMSA-N 0 0 233.271 3.349 50 30 BGEARN CCC(CC)N=Nc1cccc([N+](=O)[O-])c1 ZINC000004979240 168332756 /nfs/dbraw/zinc/33/27/56/168332756.db2.gz IHRLDZIGXSAZGO-UHFFFAOYSA-N 0 0 221.260 3.183 50 30 aggregator BGEARN O=C1C=C(c2ccccc2)[C@@H](c2ccccc2)C1=O ZINC000004983024 344884622 /nfs/dbraw/zinc/88/46/22/344884622.db2.gz MMAWBPWHFOUSIJ-MRXNPFEDSA-N 0 0 248.281 3.006 50 30 BGEARN C=C(C)C[N@@H+](CC)Cc1ccccc1OC ZINC000004988876 386794648 /nfs/dbraw/zinc/79/46/48/386794648.db2.gz YRFCEALZZPDKNC-UHFFFAOYSA-N 0 0 219.328 3.093 50 30 BGEARN C=C(C)C[N@@H+](CC)Cc1ccc(OC)c(OC)c1 ZINC000004989057 342755524 /nfs/dbraw/zinc/75/55/24/342755524.db2.gz MOXAMRVZQDDIMR-UHFFFAOYSA-N 0 0 249.354 3.102 50 30 BGEARN CC(C)CC(C)N=Nc1ccccc1[N+](=O)[O-] ZINC000004990102 190974179 /nfs/dbraw/zinc/97/41/79/190974179.db2.gz QENXPURIUGIHHU-RAXLEYEMSA-N 0 0 235.287 3.429 50 30 BGEARN CC1(C)CC(=O)CC(N=Nc2ccccn2)C1 ZINC000004990629 384095412 /nfs/dbraw/zinc/09/54/12/384095412.db2.gz PTBACSSOSBIGIK-XNTDXEJSSA-N 0 0 231.299 3.111 50 30 BGEARN C=CCc1cc(C=O)cc(OCC)c1OCC ZINC000004992635 355354644 /nfs/dbraw/zinc/35/46/44/355354644.db2.gz FDSXWDMVMBKPLT-UHFFFAOYSA-N 0 0 234.295 3.025 50 30 BGEARN C=C(C)CN(CC)Cc1c(F)cccc1F ZINC000004996367 348392608 /nfs/dbraw/zinc/39/26/08/348392608.db2.gz QTYZMBRCRXLZAT-UHFFFAOYSA-N 0 0 225.282 3.363 50 30 BGEARN O=C(C=CNCc1ccccc1)c1cccs1 ZINC000004997721 181835492 /nfs/dbraw/zinc/83/54/92/181835492.db2.gz LKRMSNYCCBDABU-CMDGGOBGSA-N 0 0 243.331 3.234 50 30 BGEARN Cc1cccc2cc(C#N)c(SCC#N)nc12 ZINC000005007335 179225289 /nfs/dbraw/zinc/22/52/89/179225289.db2.gz WPRPGXZNPZZORT-UHFFFAOYSA-N 0 0 239.303 3.031 50 30 BGEARN C(=NNc1cccc2cccnc21)c1ccncc1 ZINC000005008816 166229890 /nfs/dbraw/zinc/22/98/90/166229890.db2.gz YJHNFNNQFNSWNZ-WOJGMQOQSA-N 0 0 248.289 3.076 50 30 BGEARN C(=NNc1cccc2cccnc21)c1ccccn1 ZINC000005009637 166230035 /nfs/dbraw/zinc/23/00/35/166230035.db2.gz OWNBHZAKTGCIQZ-WOJGMQOQSA-N 0 0 248.289 3.076 50 30 BGEARN Nc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1 ZINC000005023482 342756808 /nfs/dbraw/zinc/75/68/08/342756808.db2.gz CGHSGKVDRBPTMC-XCVCLJGOSA-N 0 0 241.265 3.304 50 30 BGEARN O=c1[nH]c2ccccc2cc1/C=N/c1ccccc1 ZINC000005026753 344907518 /nfs/dbraw/zinc/90/75/18/344907518.db2.gz MOMZRRPAWPBCKB-GZTJUZNOSA-N 0 0 248.285 3.279 50 30 BGEARN CCCC(C)N=Nc1ccc([N+](=O)[O-])cc1 ZINC000005053059 168426284 /nfs/dbraw/zinc/42/62/84/168426284.db2.gz SVHKFVVSPMRRIG-XFXZXTDPSA-N 0 0 221.260 3.183 50 30 BGEARN Cc1nnc(SCc2cccc(C#N)c2)s1 ZINC000005053997 384413405 /nfs/dbraw/zinc/41/34/05/384413405.db2.gz RLWKCIWGGZZPOM-UHFFFAOYSA-N 0 0 247.348 3.011 50 30 BGEARN N#CC(=NNc1ccccc1)c1ccccc1 ZINC000005081146 181025123 /nfs/dbraw/zinc/02/51/23/181025123.db2.gz ILCWBHVGJXBWDV-SAPNQHFASA-N 0 0 221.263 3.026 50 30 BGEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(O)cc1 ZINC000005094118 384101249 /nfs/dbraw/zinc/10/12/49/384101249.db2.gz NDVVHDJUSWOVOP-XCVCLJGOSA-N 0 0 242.249 3.427 50 30 BGEARN Cc1ccc2[nH]c(=O)c(/C=N/C(C)(C)C)cc2c1 ZINC000005111561 344949930 /nfs/dbraw/zinc/94/99/30/344949930.db2.gz IIBPLAZUTYEUSF-CXUHLZMHSA-N 0 0 242.322 3.054 50 30 BGEARN CN1c2ccccc2C(=O)/C1=N\c1ccccc1 ZINC000005125330 342758856 /nfs/dbraw/zinc/75/88/56/342758856.db2.gz YDVLCBOBOUEMGQ-FOCLMDBBSA-N 0 0 236.274 3.049 50 30 BGEARN O=C1CCCC1=CNc1ccc(Cl)cc1 ZINC000005125518 344955900 /nfs/dbraw/zinc/95/59/00/344955900.db2.gz GHKQKHGTYYTBHQ-HJWRWDBZSA-N 0 0 221.687 3.389 50 30 BGEARN N#Cc1ccc(/C=C/C(=O)c2cccc(O)c2)cc1 ZINC000005156256 345002899 /nfs/dbraw/zinc/00/28/99/345002899.db2.gz OUNZBMYBJLUXAT-CMDGGOBGSA-N 0 0 249.269 3.160 50 30 BGEARN C=CCOc1ccccc1Br ZINC000005157867 387849063 /nfs/dbraw/zinc/84/90/63/387849063.db2.gz PXOIJEJWBLMJHW-UHFFFAOYSA-N 0 0 213.074 3.014 50 30 BGEARN CC(=O)/C=C/c1cccc(Br)c1 ZINC000005159267 342759120 /nfs/dbraw/zinc/75/91/20/342759120.db2.gz QZOCEEXEFIACMQ-AATRIKPKSA-N 0 0 225.085 3.051 50 30 BGEARN C/C(=N\Oc1cccc(F)n1)c1ccc(F)cc1 ZINC000005184404 187928385 /nfs/dbraw/zinc/92/83/85/187928385.db2.gz FTSMPCWVGJNSTB-RQZCQDPDSA-N 0 0 248.232 3.163 50 30 BGEARN C/C(=N\Oc1cccc(F)n1)c1ccccc1 ZINC000005184424 187412039 /nfs/dbraw/zinc/41/20/39/187412039.db2.gz KBFTYKOVIIJCRK-MHWRWJLKSA-N 0 0 230.242 3.024 50 30 BGEARN O=C(/C=C/c1ccccc1[N+](=O)[O-])c1ccco1 ZINC000005186784 592481462 /nfs/dbraw/zinc/48/14/62/592481462.db2.gz LHCJQBDIYIYLGP-BQYQJAHWSA-N 0 0 243.218 3.084 50 30 BGEARN O=C(/C=C/c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000005186790 398009527 /nfs/dbraw/zinc/00/95/27/398009527.db2.gz KDIHAKUWMDHRPK-VOTSOKGWSA-N 0 0 243.218 3.084 50 30 BGEARN CCOc1ccc(NC2=CC(=O)C[C@H](C)C2)cc1 ZINC000005196997 345844455 /nfs/dbraw/zinc/84/44/55/345844455.db2.gz QDJHGRRRIABEAS-LLVKDONJSA-N 0 0 245.322 3.380 50 30 BGEARN CCOc1ccc(NC2=CC(=O)C[C@@H](C)C2)cc1 ZINC000005197001 345844782 /nfs/dbraw/zinc/84/47/82/345844782.db2.gz QDJHGRRRIABEAS-NSHDSACASA-N 0 0 245.322 3.380 50 30 BGEARN N#Cc1ccc(/C=C\C(=O)c2ccccc2)cc1 ZINC000005201716 346262430 /nfs/dbraw/zinc/26/24/30/346262430.db2.gz CAHMJFODGBXCBM-KHPPLWFESA-N 0 0 233.270 3.454 50 30 BGEARN CN(C)c1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000005208024 187247858 /nfs/dbraw/zinc/24/78/58/187247858.db2.gz HSRLRBJNFBZQDP-JXMROGBWSA-N 0 0 241.290 3.242 50 30 BGEARN Cc1ccc(-c2nnc(S[C@@H](C)C#N)o2)cc1 ZINC000005210531 178341258 /nfs/dbraw/zinc/34/12/58/178341258.db2.gz BWEDCEKEFBEXMI-VIFPVBQESA-N 0 0 245.307 3.049 50 30 BGEARN Cc1ccc(-c2nnc(S[C@H](C)C#N)o2)cc1 ZINC000005210533 178340448 /nfs/dbraw/zinc/34/04/48/178340448.db2.gz BWEDCEKEFBEXMI-SECBINFHSA-N 0 0 245.307 3.049 50 30 BGEARN CC(=O)c1ccc(NC2=CC(=O)C[C@H](C)C2)cc1 ZINC000005211401 166465283 /nfs/dbraw/zinc/46/52/83/166465283.db2.gz SDYPDIJPGWSTHI-SNVBAGLBSA-N 0 0 243.306 3.184 50 30 BGEARN CC(=O)c1ccc(NC2=CC(=O)C[C@@H](C)C2)cc1 ZINC000005211712 384105571 /nfs/dbraw/zinc/10/55/71/384105571.db2.gz SDYPDIJPGWSTHI-JTQLQIEISA-N 0 0 243.306 3.184 50 30 BGEARN C/C(=N/O)c1sc(Nc2ccccc2)nc1C ZINC000005212172 384106301 /nfs/dbraw/zinc/10/63/01/384106301.db2.gz NVTCHSAMXPXVNU-DHDCSXOGSA-N 0 0 247.323 3.393 50 30 BGEARN Cc1cc(NC2=CC(=O)C[C@H](CC(C)C)C2)no1 ZINC000005212359 178152445 /nfs/dbraw/zinc/15/24/45/178152445.db2.gz ACZOKBUQMWSTCW-LLVKDONJSA-N 0 0 248.326 3.304 50 30 BGEARN Cc1cc(NC2=CC(=O)C[C@@H](CC(C)C)C2)no1 ZINC000005212361 178153504 /nfs/dbraw/zinc/15/35/04/178153504.db2.gz ACZOKBUQMWSTCW-NSHDSACASA-N 0 0 248.326 3.304 50 30 BGEARN Cc1ccc(/C=C/C(=O)c2ccncc2)cc1 ZINC000005212469 178354364 /nfs/dbraw/zinc/35/43/64/178354364.db2.gz HKHRLQXSRFTACT-VOTSOKGWSA-N 0 0 223.275 3.286 50 30 BGEARN Cc1cccc(/C=C/C(=O)c2cccnc2)c1 ZINC000005218564 179002867 /nfs/dbraw/zinc/00/28/67/179002867.db2.gz RXWDMCSVKGBFDD-BQYQJAHWSA-N 0 0 223.275 3.286 50 30 BGEARN O=C1CCCC(Nc2ccc(F)cc2)=C1Cl ZINC000005224120 346612899 /nfs/dbraw/zinc/61/28/99/346612899.db2.gz AXXDXMAJLSNLRU-UHFFFAOYSA-N 0 0 239.677 3.441 50 30 BGEARN CCCC[C@@](O)(C#Cc1ccccc1)CC ZINC000005226339 355355734 /nfs/dbraw/zinc/35/57/34/355355734.db2.gz MIVGYFVSMBKLHD-OAHLLOKOSA-N 0 0 216.324 3.369 50 30 BGEARN S=C(N=NCc1ccco1)Nc1ccccc1 ZINC000005237135 384106995 /nfs/dbraw/zinc/10/69/95/384106995.db2.gz VEVZWLDVAFRIQA-LCYFTJDESA-N 0 0 245.307 3.011 50 30 BGEARN CCSc1nc(C)cc(C(F)(F)F)c1C#N ZINC000005250306 345948909 /nfs/dbraw/zinc/94/89/09/345948909.db2.gz QQOOEMDDZZDXTK-UHFFFAOYSA-N 0 0 246.257 3.393 50 30 BGEARN CCCCC(=O)Nc1sc2c(c1C#N)CCC2 ZINC000005257619 345956879 /nfs/dbraw/zinc/95/68/79/345956879.db2.gz NDJSTDXTNKLNCF-UHFFFAOYSA-N 0 0 248.351 3.237 50 30 BGEARN COc1ccc2cc(CCC#N)c(Cl)nc2c1 ZINC000005268756 175224747 /nfs/dbraw/zinc/22/47/47/175224747.db2.gz XHTBRVOAKOLARE-UHFFFAOYSA-N 0 0 246.697 3.353 50 30 BGEARN CCC/C=C/CC=CCC=CN=NN=O ZINC000005273964 168426951 /nfs/dbraw/zinc/42/69/51/168426951.db2.gz NKTGCVUIESDXPU-YLEPRARLSA-N 0 0 207.277 3.102 50 30 in-vitro BGEARN O=C1CCCC(Nc2ccccc2F)=C1Cl ZINC000005278088 346612197 /nfs/dbraw/zinc/61/21/97/346612197.db2.gz DBWPKMRSBUROSD-UHFFFAOYSA-N 0 0 239.677 3.441 50 30 BGEARN c1ccc(CN=Nc2ncnc3ccccc32)cc1 ZINC000005278531 166229635 /nfs/dbraw/zinc/22/96/35/166229635.db2.gz USQZQVMBYROFJP-VCHYOVAHSA-N 0 0 248.289 3.076 50 30 BGEARN C#C[C@@H]1CCCC[C@H]1OC(=O)Oc1ccccc1 ZINC000005282276 533269046 /nfs/dbraw/zinc/26/90/46/533269046.db2.gz CAZHVEZNSQMSHQ-TZMCWYRMSA-N 0 0 244.290 3.394 50 30 BGEARN C=CCCCC(=O)Oc1ccccc1F ZINC000005283036 136331785 /nfs/dbraw/zinc/33/17/85/136331785.db2.gz HBVADNCOHLWGHR-UHFFFAOYSA-N 0 0 208.232 3.087 50 30 BGEARN CC(C)(C#N)Nc1ccc(Br)cc1 ZINC000005283828 346180337 /nfs/dbraw/zinc/18/03/37/346180337.db2.gz QTBHIBGEPOTWGH-UHFFFAOYSA-N 0 0 239.116 3.163 50 30 BGEARN C=CCSc1nc2cc(OCC)ccc2n1C ZINC000005285487 385005459 /nfs/dbraw/zinc/00/54/59/385005459.db2.gz GXMJKJGMEJATKW-UHFFFAOYSA-N 0 0 248.351 3.250 50 30 BGEARN COc1cccc(/C=N/c2cccc(F)c2)c1O ZINC000005286768 175241446 /nfs/dbraw/zinc/24/14/46/175241446.db2.gz ZTFWZCQOAOQTIB-CXUHLZMHSA-N 0 0 245.253 3.291 50 30 BGEARN COc1ccc(C)cc1/N=C\c1ccccc1O ZINC000005287357 175073052 /nfs/dbraw/zinc/07/30/52/175073052.db2.gz WDDUBXBSRDQHQW-YBEGLDIGSA-N 0 0 241.290 3.460 50 30 BGEARN Oc1ccccc1/C=N\c1ccc(F)cc1F ZINC000005287415 183300349 /nfs/dbraw/zinc/30/03/49/183300349.db2.gz CJUWNTHDAXAUOT-PXNMLYILSA-N 0 0 233.217 3.421 50 30 BGEARN Oc1ccccc1/C=N\c1cc(F)ccc1F ZINC000005287436 183299464 /nfs/dbraw/zinc/29/94/64/183299464.db2.gz AIHRQICBDDYZFM-PXNMLYILSA-N 0 0 233.217 3.421 50 30 BGEARN Oc1ccccc1/C=N\c1ccc(F)c(F)c1 ZINC000005287560 183300778 /nfs/dbraw/zinc/30/07/78/183300778.db2.gz COUBGXKCKAYOFU-PXNMLYILSA-N 0 0 233.217 3.421 50 30 BGEARN COc1ccccc1C/N=C/c1ccccc1O ZINC000005288063 175319671 /nfs/dbraw/zinc/31/96/71/175319671.db2.gz INNJOSVHECJPRM-MHWRWJLKSA-N 0 0 241.290 3.020 50 30 BGEARN COc1cccc(C/N=C/c2ccccc2O)c1 ZINC000005289413 175248020 /nfs/dbraw/zinc/24/80/20/175248020.db2.gz CCSUEKWUAOWOJI-LFIBNONCSA-N 0 0 241.290 3.020 50 30 BGEARN CC/C(=N/O)c1ccc(OC)c2cccc(O)c12 ZINC000005302274 385010372 /nfs/dbraw/zinc/01/03/72/385010372.db2.gz HQCCFPOOJNKYSQ-PTNGSMBKSA-N 0 0 245.278 3.142 50 30 BGEARN Nc1ccc(/C=C/C(=N/O)c2ccccc2)cc1 ZINC000005338279 342762237 /nfs/dbraw/zinc/76/22/37/342762237.db2.gz YEWFNOQWQBJAKY-YWUIXMTJSA-N 0 0 238.290 3.161 50 30 BGEARN Nc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000005338307 181697925 /nfs/dbraw/zinc/69/79/25/181697925.db2.gz ODCATTUUPYWMMI-DHZHZOJOSA-N 0 0 223.275 3.165 50 30 BGEARN Cc1ccc(NN=Cc2ccc(O)cc2)cc1 ZINC000005339591 346190993 /nfs/dbraw/zinc/19/09/93/346190993.db2.gz SMEBIKZZLCJFKW-XNTDXEJSSA-N 0 0 226.279 3.147 50 30 BGEARN N#CC/C=N/OCc1ccc(Cl)cc1Cl ZINC000005344218 181027626 /nfs/dbraw/zinc/02/76/26/181027626.db2.gz SIPLJZFYZXUOMT-LHHJGKSTSA-N 0 0 243.093 3.409 50 30 BGEARN Oc1ccc(NN=Cc2ccccc2Cl)cc1 ZINC000005344624 183274481 /nfs/dbraw/zinc/27/44/81/183274481.db2.gz VOUGXEVTALWHNO-OQLLNIDSSA-N 0 0 246.697 3.492 50 30 BGEARN COC(=O)c1ccc(/N=C/c2ccccc2)cc1 ZINC000005355434 385030530 /nfs/dbraw/zinc/03/05/30/385030530.db2.gz VARGZGCBPRTJOZ-LFIBNONCSA-N 0 0 239.274 3.224 50 30 BGEARN Cc1cc(C)c(-n2cccc2/C=N/O)c(C)c1 ZINC000005361592 385038270 /nfs/dbraw/zinc/03/82/70/385038270.db2.gz KTGDFCJJAMJJCQ-OQLLNIDSSA-N 0 0 228.295 3.211 50 30 BGEARN Cc1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000005362908 178354241 /nfs/dbraw/zinc/35/42/41/178354241.db2.gz PJMCNUJXJJAQBZ-CMDGGOBGSA-N 0 0 212.248 3.484 50 30 BGEARN C(=[NH+][N-]c1nc2ccccc2o1)c1ccccc1 ZINC000005369848 166229667 /nfs/dbraw/zinc/22/96/67/166229667.db2.gz CEWLTJQGIPIEPF-XNTDXEJSSA-N 0 0 237.262 3.274 50 30 BGEARN C=CCN(CC=C)C(=O)c1cccc(Cl)c1 ZINC000005377223 166333128 /nfs/dbraw/zinc/33/31/28/166333128.db2.gz JTQDXQWRWNQSAP-UHFFFAOYSA-N 0 0 235.714 3.154 50 30 BGEARN C=CCNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000005377321 166391735 /nfs/dbraw/zinc/39/17/35/166391735.db2.gz MFBNTQOHQCMHBN-UHFFFAOYSA-N 0 0 237.302 3.269 50 30 BGEARN Fc1ccc(C=NNc2ccccc2)cc1 ZINC000005377467 342762743 /nfs/dbraw/zinc/76/27/43/342762743.db2.gz UJIZDNUCCQBVBS-XNTDXEJSSA-N 0 0 214.243 3.272 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2ccco2)cc1 ZINC000005380450 178368723 /nfs/dbraw/zinc/36/87/23/178368723.db2.gz OHUPSIYNIKCTNE-CMDGGOBGSA-N 0 0 212.248 3.484 50 30 BGEARN C/C(=N\O)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000005382200 188277215 /nfs/dbraw/zinc/27/72/15/188277215.db2.gz PBHCUGBOUOHXDP-IMXZGNLGSA-N 0 0 209.676 3.294 50 30 BGEARN CO/N=C(\C)[C@@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000005382260 385028424 /nfs/dbraw/zinc/02/84/24/385028424.db2.gz GFOPFLIRWQXMEB-WBAVQSHJSA-N 0 0 223.703 3.466 50 30 BGEARN C=CCN(CC=C)C(=O)CCC1CCCC1 ZINC000005382730 166329279 /nfs/dbraw/zinc/32/92/79/166329279.db2.gz XHSIOXWAFATGBJ-UHFFFAOYSA-N 0 0 221.344 3.157 50 30 BGEARN CO/N=C/c1ccc(Oc2ccc(C)cc2)nc1 ZINC000005415562 385087780 /nfs/dbraw/zinc/08/77/80/385087780.db2.gz LFHJLRQQGPOEDH-MHWRWJLKSA-N 0 0 242.278 3.163 50 30 BGEARN CCCCC/C(=N\O)c1cc(C)ccc1O ZINC000005417742 342763511 /nfs/dbraw/zinc/76/35/11/342763511.db2.gz HFHCFOJSFWYMPY-WYMLVPIESA-N 0 0 221.300 3.459 50 30 BGEARN C=CCNC(=S)Nc1cccc2ccccc21 ZINC000005420916 166397417 /nfs/dbraw/zinc/39/74/17/166397417.db2.gz XKOOYYGMASECMW-UHFFFAOYSA-N 0 0 242.347 3.312 50 30 BGEARN CC[C@H](C)NC(=S)Nc1ccccc1 ZINC000005422760 171246075 /nfs/dbraw/zinc/24/60/75/171246075.db2.gz WWIODCQAOPIKHL-VIFPVBQESA-N 0 0 208.330 3.183 50 30 BGEARN N#Cc1cccc2c3cc([N+](=O)[O-])ccc3[nH]c21 ZINC000005427742 346264551 /nfs/dbraw/zinc/26/45/51/346264551.db2.gz IJNAJTBPZWQQQG-UHFFFAOYSA-N 0 0 237.218 3.101 50 30 BGEARN CC[C@@]1(c2ccccc2)CCC(C#N)=C1N ZINC000005431686 171216095 /nfs/dbraw/zinc/21/60/95/171216095.db2.gz CBRZMQFBVYDRGV-FZMZJTMJSA-N 0 0 212.296 3.288 50 30 BGEARN CC[C@]1(c2ccccc2)CCC(C#N)=C1N ZINC000005431689 356363396 /nfs/dbraw/zinc/36/33/96/356363396.db2.gz CBRZMQFBVYDRGV-SMDDNHRTSA-N 0 0 212.296 3.288 50 30 BGEARN Cc1ccccc1-c1nnc(S[C@@H](C)C#N)o1 ZINC000005434950 179239604 /nfs/dbraw/zinc/23/96/04/179239604.db2.gz DDNUCEUMWCHTFZ-VIFPVBQESA-N 0 0 245.307 3.049 50 30 BGEARN Cc1ccccc1-c1nnc(S[C@H](C)C#N)o1 ZINC000005434951 179240052 /nfs/dbraw/zinc/24/00/52/179240052.db2.gz DDNUCEUMWCHTFZ-SECBINFHSA-N 0 0 245.307 3.049 50 30 BGEARN C=C(C)CNC(=S)Nc1ccc(Cl)cc1 ZINC000005480714 188407232 /nfs/dbraw/zinc/40/72/32/188407232.db2.gz ZSMWCRJTYLYRJD-UHFFFAOYSA-N 0 0 240.759 3.203 50 30 BGEARN O=C1C=C(Sc2ccccc2)CCC1 ZINC000005485632 342764748 /nfs/dbraw/zinc/76/47/48/342764748.db2.gz FLVCHPNSGFNWRI-UHFFFAOYSA-N 0 0 204.294 3.416 50 30 BGEARN COc1ccc(/C=N/N(C(C)C)C(C)C)cc1 ZINC000005498121 175048835 /nfs/dbraw/zinc/04/88/35/175048835.db2.gz ZBJIBZDMAKHPLE-XNTDXEJSSA-N 0 0 234.343 3.148 50 30 BGEARN C=CCSC(=S)OCCCCC ZINC000005512859 385037519 /nfs/dbraw/zinc/03/75/19/385037519.db2.gz WTPBLTFCXYTHNZ-UHFFFAOYSA-N 0 0 204.360 3.397 50 30 BGEARN O=[N+]([O-])c1ccc(NN=Cc2cccs2)cc1 ZINC000005514109 342765114 /nfs/dbraw/zinc/76/51/14/342765114.db2.gz LICFAVLGOUPWAT-XYOKQWHBSA-N 0 0 247.279 3.102 50 30 BGEARN COc1ccc(C2(C#N)CCCCC2)cc1OC ZINC000005514226 175083551 /nfs/dbraw/zinc/08/35/51/175083551.db2.gz IHFYMHWPMTZZPJ-UHFFFAOYSA-N 0 0 245.322 3.429 50 30 BGEARN COc1ccc(/C=C/C(=O)c2ccoc2)cc1 ZINC000005526843 175047438 /nfs/dbraw/zinc/04/74/38/175047438.db2.gz ATIQXFYTSDVDTE-QPJJXVBHSA-N 0 0 228.247 3.184 50 30 BGEARN C=CCNc1nc(SC)nc2ccsc21 ZINC000005527687 166409640 /nfs/dbraw/zinc/40/96/40/166409640.db2.gz SSGOTSODPASPPU-UHFFFAOYSA-N 0 0 237.353 3.011 50 30 BGEARN Cc1cc(C(=O)/C=C/c2ccoc2)c(C)o1 ZINC000005534961 191123260 /nfs/dbraw/zinc/12/32/60/191123260.db2.gz SORYCOCZNXHLEH-ONEGZZNKSA-N 0 0 216.236 3.386 50 30 BGEARN N#Cc1ccc(CSc2ccccn2)cc1 ZINC000005572594 181110525 /nfs/dbraw/zinc/11/05/25/181110525.db2.gz LLAOBQRLIQOZLB-UHFFFAOYSA-N 0 0 226.304 3.246 50 30 BGEARN O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1ccccc1 ZINC000005601127 384121026 /nfs/dbraw/zinc/12/10/26/384121026.db2.gz ZLDNVNUDRJJGII-SOFGYWHQSA-N 0 0 243.218 3.084 50 30 BGEARN C(=NN=c1ccc2ccccc2[nH]1)c1ccccn1 ZINC000005614735 166229570 /nfs/dbraw/zinc/22/95/70/166229570.db2.gz RQKUHYQNHJJIFO-GZTJUZNOSA-N 0 0 248.289 3.076 50 30 BGEARN Cc1ccc(C)n1-c1sccc1C#N ZINC000005618342 346282679 /nfs/dbraw/zinc/28/26/79/346282679.db2.gz UFKFWIMIVPBZQT-UHFFFAOYSA-N 0 0 202.282 3.027 50 30 BGEARN N#Cc1cccc(/C=C\C(=O)c2ccccc2)c1 ZINC000005640220 181134781 /nfs/dbraw/zinc/13/47/81/181134781.db2.gz LKMOKFNKFOVCBE-KTKRTIGZSA-N 0 0 233.270 3.454 50 30 BGEARN c1ccc(CN=Nc2nc3ccccc3[nH]2)cc1 ZINC000005646790 350010125 /nfs/dbraw/zinc/01/01/25/350010125.db2.gz OEVCAFXADCPZLF-UHFFFAOYSA-N 0 0 236.278 3.009 50 30 BGEARN C[NH+]=C(Nc1ccc(OC)cc1)c1ccccc1 ZINC000005659707 188332807 /nfs/dbraw/zinc/33/28/07/188332807.db2.gz VYPXFLITYYTHMJ-UHFFFAOYSA-N 0 0 240.306 3.184 50 30 BGEARN Cc1nc(C#N)c(/N=N/c2ccccc2)o1 ZINC000005669795 188102959 /nfs/dbraw/zinc/10/29/59/188102959.db2.gz OPJWWMCLMHUMKY-CCEZHUSRSA-N 0 0 212.212 3.270 50 30 BGEARN Cc1ccc(-c2csc(N)c2C#N)c(C)c1 ZINC000005681893 178330409 /nfs/dbraw/zinc/33/04/09/178330409.db2.gz DFGLGYIFILCDSN-UHFFFAOYSA-N 0 0 228.320 3.486 50 30 BGEARN C=C(C)Cn1c(-c2ccccc2)n[nH]c1=S ZINC000005685830 355359522 /nfs/dbraw/zinc/35/95/22/355359522.db2.gz HZFLRGXSBCMGGK-UHFFFAOYSA-N 0 0 231.324 3.184 50 30 BGEARN C=C(C)Cn1c(-c2cccs2)n[nH]c1=S ZINC000005685832 188337081 /nfs/dbraw/zinc/33/70/81/188337081.db2.gz XPMCJTVMOPHXLA-UHFFFAOYSA-N 0 0 237.353 3.245 50 30 BGEARN C=CCOc1ccc(CCC)cc1OC ZINC000005714736 166423932 /nfs/dbraw/zinc/42/39/32/166423932.db2.gz SDWLEHZPQKECRU-UHFFFAOYSA-N 0 0 206.285 3.213 50 30 BGEARN Clc1ccc(/C=N/N=C/c2ccco2)cc1 ZINC000005716058 180577916 /nfs/dbraw/zinc/57/79/16/180577916.db2.gz QEHYGQIJKVZQEZ-VOMDNODZSA-N 0 0 232.670 3.386 50 30 BGEARN COc1cccc(C(=O)/C=C/c2ccco2)c1 ZINC000005720959 384126423 /nfs/dbraw/zinc/12/64/23/384126423.db2.gz HPIYSJKWTRZTST-BQYQJAHWSA-N 0 0 228.247 3.184 50 30 BGEARN N#Cc1cccc(/C=C2\Cc3ccccc3C2=O)c1 ZINC000005722840 181135028 /nfs/dbraw/zinc/13/50/28/181135028.db2.gz GLPQIJJBNHBFCN-OQLLNIDSSA-N 0 0 245.281 3.381 50 30 BGEARN C=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@@H](C#N)C1 ZINC000005725967 368418342 /nfs/dbraw/zinc/41/83/42/368418342.db2.gz NDKLWVHUQFDPGB-KYOSRNDESA-N 0 0 229.323 3.408 50 30 BGEARN C=C(C)[C@@H]1CC2=CC(=O)CC[C@]2(C)[C@H](C#N)C1 ZINC000005725971 347084644 /nfs/dbraw/zinc/08/46/44/347084644.db2.gz NDKLWVHUQFDPGB-ZLDLUXBVSA-N 0 0 229.323 3.408 50 30 BGEARN CC(C)Oc1ccc(Br)cc1C#N ZINC000005727358 167290149 /nfs/dbraw/zinc/29/01/49/167290149.db2.gz YRPPYKWHWKFYGJ-UHFFFAOYSA-N 0 0 240.100 3.108 50 30 BGEARN N#C[C@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000005729040 181063314 /nfs/dbraw/zinc/06/33/14/181063314.db2.gz CRYXCUBJICPFNE-ZDUSSCGKSA-N 0 0 247.301 3.413 50 30 BGEARN N#C[C@@H](Cc1ccccc1)c1nc2ccccc2[nH]1 ZINC000005729041 181055821 /nfs/dbraw/zinc/05/58/21/181055821.db2.gz CRYXCUBJICPFNE-CYBMUJFWSA-N 0 0 247.301 3.413 50 30 BGEARN O=C(C=C1SCCS1)c1ccccc1 ZINC000005735150 181878649 /nfs/dbraw/zinc/87/86/49/181878649.db2.gz VCHBEZQCHRGNJT-UHFFFAOYSA-N 0 0 222.334 3.191 50 30 BGEARN O=C(/C=C/c1ccc([N+](=O)[O-])cc1)c1ccoc1 ZINC000005750166 385034586 /nfs/dbraw/zinc/03/45/86/385034586.db2.gz YETYQPKVPCNIHD-ZZXKWVIFSA-N 0 0 243.218 3.084 50 30 BGEARN CC(C)(C)C1=CC(C)(O)C=C(C(C)(C)C)C1=O ZINC000005762037 168065787 /nfs/dbraw/zinc/06/57/87/168065787.db2.gz DQBHJILNHNRDTM-UHFFFAOYSA-N 0 0 236.355 3.265 50 30 BGEARN C=C1CC[C@@H]2[C@H]([C@H]3[C@H]1CC[C@]3(C)O)C2(C)C ZINC000005765855 346627136 /nfs/dbraw/zinc/62/71/36/346627136.db2.gz FRMCCTDTYSRUBE-BGPZULBFSA-N 0 0 220.356 3.386 50 30 biogenic,in-vitro BGEARN O=C(/C=C/c1ccc([N+](=O)[O-])o1)c1cccs1 ZINC000005770489 386929371 /nfs/dbraw/zinc/92/93/71/386929371.db2.gz NCJXHQDDCKSBAU-HWKANZROSA-N 0 0 249.247 3.145 50 30 BGEARN O/N=C1\CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000005770913 384129658 /nfs/dbraw/zinc/12/96/58/384129658.db2.gz SFQBXMSMBXJAMG-RVDMUPIBSA-N 0 0 234.686 3.336 50 30 BGEARN O=C(/C=C/c1ccccc1F)c1ccoc1 ZINC000005771234 384130699 /nfs/dbraw/zinc/13/06/99/384130699.db2.gz ASLWPEBMDDFAKS-AATRIKPKSA-N 0 0 216.211 3.315 50 30 BGEARN O=[N+]([O-])c1ccc(C/N=C/c2ccccc2)cc1 ZINC000005772363 384129027 /nfs/dbraw/zinc/12/90/27/384129027.db2.gz OCXKXLYHBZNUGO-XNTDXEJSSA-N 0 0 240.262 3.214 50 30 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O=[N+]([O-])c1ccccc1N=NCc1cccs1 ZINC000005946021 342771811 /nfs/dbraw/zinc/77/18/11/342771811.db2.gz FARJTYMPQDVECZ-XYOKQWHBSA-N 0 0 247.279 3.102 50 30 BGEARN CCCOc1ccc(Br)cc1C#N ZINC000005952135 169316343 /nfs/dbraw/zinc/31/63/43/169316343.db2.gz JSDHBNHQZRXINT-UHFFFAOYSA-N 0 0 240.100 3.110 50 30 BGEARN C#CC(CC)(CC)NC(=O)c1cc(C)ccc1C ZINC000005959434 166112895 /nfs/dbraw/zinc/11/28/95/166112895.db2.gz PXWUUVXWAOWROU-UHFFFAOYSA-N 0 0 243.350 3.225 50 30 BGEARN C=CCN(CC=C)C(=O)/C=C\c1ccc(F)cc1 ZINC000006016113 166326425 /nfs/dbraw/zinc/32/64/25/166326425.db2.gz BWQUIJPMFRGLAE-YFHOEESVSA-N 0 0 245.297 3.040 50 30 BGEARN C=CCCCCC(=O)NCc1ccccc1 ZINC000006022219 385714760 /nfs/dbraw/zinc/71/47/60/385714760.db2.gz RGCUVTZPNKJYCN-UHFFFAOYSA-N 0 0 217.312 3.049 50 30 BGEARN COc1ccc([C@@]2(C#N)CCOC(C)(C)C2)cc1 ZINC000006050266 187248651 /nfs/dbraw/zinc/24/86/51/187248651.db2.gz DVOVAOKOPBLQHG-HNNXBMFYSA-N 0 0 245.322 3.046 50 30 BGEARN COc1ccc([C@]2(C#N)CCOC(C)(C)C2)cc1 ZINC000006050277 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234.339 3.163 50 30 BGEARN Cc1nc(N=NCc2ccccc2)sc1C ZINC000006186979 526961662 /nfs/dbraw/zinc/96/16/62/526961662.db2.gz AEDZDWVZAYUQPV-MDWZMJQESA-N 0 0 231.324 3.206 50 30 BGEARN Cc1cccc(NC(=S)NC(C)(C)C)c1 ZINC000006188469 179120397 /nfs/dbraw/zinc/12/03/97/179120397.db2.gz HPFIURSGTADZBZ-UHFFFAOYSA-N 0 0 222.357 3.491 50 30 BGEARN N#Cc1c(N)scc1-c1ccc(F)cc1 ZINC000006221921 181072144 /nfs/dbraw/zinc/07/21/44/181072144.db2.gz LBDBBGMNVRDQID-UHFFFAOYSA-N 0 0 218.256 3.008 50 30 BGEARN N#Cc1cc([N+](=O)[O-])ccc1Nc1ccccc1 ZINC000006250432 181092734 /nfs/dbraw/zinc/09/27/34/181092734.db2.gz WTLOSFZRBXOZTP-UHFFFAOYSA-N 0 0 239.234 3.210 50 30 BGEARN Cc1sc(NC(=O)CC(C)C)c(C#N)c1C ZINC000006254867 357225761 /nfs/dbraw/zinc/22/57/61/357225761.db2.gz XOJVUSBOBDKRQX-UHFFFAOYSA-N 0 0 236.340 3.221 50 30 BGEARN C=CCN(CC=C)C(=O)Nc1ccccc1F ZINC000006261996 166331379 /nfs/dbraw/zinc/33/13/79/166331379.db2.gz RQFJVDCUHFFSIP-UHFFFAOYSA-N 0 0 234.274 3.032 50 30 BGEARN C=C(C)C[N@@H+](CC)Cc1cccc(OCC)c1O 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Oc1ccc2ccccc2c1/C=N\C1CC1 ZINC000006507901 183283993 /nfs/dbraw/zinc/28/39/93/183283993.db2.gz IEEWDTKSKCDDGI-DHDCSXOGSA-N 0 0 211.264 3.127 50 30 BGEARN O=C(/C=C/c1ccccc1F)c1ccc(O)cc1 ZINC000006528513 388105370 /nfs/dbraw/zinc/10/53/70/388105370.db2.gz KUSJMTSFPIXTSJ-JXMROGBWSA-N 0 0 242.249 3.427 50 30 BGEARN O=C1CC(=O)CC(c2ccc(Cl)cc2)C1 ZINC000006530746 342778804 /nfs/dbraw/zinc/77/88/04/342778804.db2.gz DLZDPGBOQGNSNO-VIFPVBQESA-N 0 0 222.671 3.228 50 30 aggregator BGEARN O=C(C=CNc1cccc(O)c1)c1ccccc1 ZINC000006552483 181834403 /nfs/dbraw/zinc/83/44/03/181834403.db2.gz RUMWCVIBKFFIRN-MDZDMXLPSA-N 0 0 239.274 3.201 50 30 BGEARN C=C(C)Cn1c(-c2cccc(C)c2)n[nH]c1=S ZINC000006557006 355365065 /nfs/dbraw/zinc/36/50/65/355365065.db2.gz CSDPTKWMJHKXRS-UHFFFAOYSA-N 0 0 245.351 3.492 50 30 BGEARN C=CCn1c(=S)[nH]nc1-c1sccc1C ZINC000006557107 355365478 /nfs/dbraw/zinc/36/54/78/355365478.db2.gz XSVDDETUZRLVNZ-UHFFFAOYSA-N 0 0 237.353 3.164 50 30 BGEARN CS/C(=N\c1ccccc1)NN=C(C)C ZINC000006562782 387209448 /nfs/dbraw/zinc/20/94/48/387209448.db2.gz IIRHVYKWCZNLQH-UHFFFAOYSA-N 0 0 221.329 3.023 50 30 BGEARN Cc1cc(CC#N)c(C)n1-c1ccccc1 ZINC000006588711 322816361 /nfs/dbraw/zinc/81/63/61/322816361.db2.gz SWDMDUBGKMTRLK-UHFFFAOYSA-N 0 0 210.280 3.160 50 30 BGEARN CCc1ccc(NC(=NC)c2ccco2)cc1 ZINC000006590929 387236822 /nfs/dbraw/zinc/23/68/22/387236822.db2.gz CQOSQBDSFBUZEW-UHFFFAOYSA-N 0 0 228.295 3.331 50 30 BGEARN CCCSC(=NC#N)Nc1ccc(OC)cc1 ZINC000006593550 360367401 /nfs/dbraw/zinc/36/74/01/360367401.db2.gz IGJNUODFGGCLEY-UHFFFAOYSA-N 0 0 249.339 3.087 50 30 BGEARN C=CCn1cnnc1SCC1CCCCC1 ZINC000006607031 136332502 /nfs/dbraw/zinc/33/25/02/136332502.db2.gz OSTDYJRAPNNSIE-UHFFFAOYSA-N 0 0 237.372 3.137 50 30 BGEARN COc1cccc(/C=N/N(C)c2ccccc2)c1 ZINC000006625541 175240820 /nfs/dbraw/zinc/24/08/20/175240820.db2.gz LRBVSRLJDIIEDW-FOWTUZBSSA-N 0 0 240.306 3.166 50 30 BGEARN CCCOc1cc(Br)ccc1C#N ZINC000006636246 169314051 /nfs/dbraw/zinc/31/40/51/169314051.db2.gz WMAUPFQZVPCYPN-UHFFFAOYSA-N 0 0 240.100 3.110 50 30 BGEARN CCn1cc(/C=C/C(=O)c2ccc(C)cc2)cn1 ZINC000006637021 172149823 /nfs/dbraw/zinc/14/98/23/172149823.db2.gz WTOUHRLEQTXBHD-RMKNXTFCSA-N 0 0 240.306 3.108 50 30 BGEARN CCOc1ccc(O)c(/C=N/C2CCCC2)c1 ZINC000006649115 360543664 /nfs/dbraw/zinc/54/36/64/360543664.db2.gz MRMIQBDAASNPNH-XNTDXEJSSA-N 0 0 233.311 3.152 50 30 BGEARN CC1(C)CC(=O)C=C(NC2CCCCC2)C1 ZINC000006652343 384160211 /nfs/dbraw/zinc/16/02/11/384160211.db2.gz BBRPUCDNSTWJAG-UHFFFAOYSA-N 0 0 221.344 3.182 50 30 BGEARN Cc1c(C)n(-c2ccc(Cl)cc2)c(N)c1C#N ZINC000006658088 177556207 /nfs/dbraw/zinc/55/62/07/177556207.db2.gz OPJNPSXFIDQMJV-UHFFFAOYSA-N 0 0 245.713 3.201 50 30 BGEARN Cc1ccccc1-n1c(N)c(C#N)sc1=S ZINC000006659841 179241381 /nfs/dbraw/zinc/24/13/81/179241381.db2.gz VMKMCWPTMKZBNJ-UHFFFAOYSA-N 0 0 247.348 3.031 50 30 BGEARN Cc1c(C)n(CCC2=CCCCC2)c(N)c1C#N ZINC000006668692 387596100 /nfs/dbraw/zinc/59/61/00/387596100.db2.gz CGGHBHJOBRZJRH-UHFFFAOYSA-N 0 0 243.354 3.449 50 30 BGEARN CCCC1CCC(c2ccc(C#N)c(=O)[nH]2)CC1 ZINC000006682012 360586917 /nfs/dbraw/zinc/58/69/17/360586917.db2.gz FMRQMDMREMHEMB-UHFFFAOYSA-N 0 0 244.338 3.320 50 30 BGEARN N#Cc1ccccc1COc1ccccc1 ZINC000006697352 181146968 /nfs/dbraw/zinc/14/69/68/181146968.db2.gz RFZUYPHTPWGIJU-UHFFFAOYSA-N 0 0 209.248 3.137 50 30 BGEARN C#CC(CC)(CC)NC(=O)Nc1ccccc1C ZINC000006698332 166114022 /nfs/dbraw/zinc/11/40/22/166114022.db2.gz LZFPFFWBJQQQMN-UHFFFAOYSA-N 0 0 244.338 3.309 50 30 BGEARN C=CCN(CC=C)C(=O)Nc1cccc(F)c1 ZINC000006699093 166330185 /nfs/dbraw/zinc/33/01/85/166330185.db2.gz PRPWXZOLFYSUCB-UHFFFAOYSA-N 0 0 234.274 3.032 50 30 BGEARN C#CC(CC)(CC)NC(=O)Nc1ccc(C)cc1 ZINC000006699976 166114363 /nfs/dbraw/zinc/11/43/63/166114363.db2.gz ROCVVAYOIQDGHM-UHFFFAOYSA-N 0 0 244.338 3.309 50 30 BGEARN Cc1cc(C(=O)Nc2ccccc2C#N)c(C)o1 ZINC000006700041 177819081 /nfs/dbraw/zinc/81/90/81/177819081.db2.gz DPPGVRISUCCKEY-UHFFFAOYSA-N 0 0 240.262 3.020 50 30 BGEARN CSc1nc2ccccc2n1CCCC#N ZINC000006700573 175589810 /nfs/dbraw/zinc/58/98/10/175589810.db2.gz YOZKUIFLISBJPG-UHFFFAOYSA-N 0 0 231.324 3.062 50 30 BGEARN Cc1cc([N+](=O)[O-])ccc1-c1ccc(C#N)o1 ZINC000006700722 178271482 /nfs/dbraw/zinc/27/14/82/178271482.db2.gz TTXGWHMZDMKEPC-UHFFFAOYSA-N 0 0 228.207 3.035 50 30 BGEARN C=CCOc1cccc(NC(=O)c2ccco2)c1 ZINC000006703075 355366079 /nfs/dbraw/zinc/36/60/79/355366079.db2.gz FIWACZYSRUUDKO-UHFFFAOYSA-N 0 0 243.262 3.097 50 30 BGEARN CC1(C)CC(=O)C=C(Nc2ccccc2O)C1 ZINC000006708013 387717404 /nfs/dbraw/zinc/71/74/04/387717404.db2.gz LOZHRRULCDUFNP-UHFFFAOYSA-N 0 0 231.295 3.077 50 30 BGEARN C[C@@H]1C[C@H](C)C(=O)C(=CNc2ccccc2)C1=O ZINC000006714090 177309409 /nfs/dbraw/zinc/30/94/09/177309409.db2.gz VLPGMAMRLGEOCK-LJJSPEIYSA-N 0 0 243.306 3.446 50 30 BGEARN C[C@@H]1C[C@@H](C)C(=O)C(=CNc2ccccc2)C1=O ZINC000006714098 176359809 /nfs/dbraw/zinc/35/98/09/176359809.db2.gz VLPGMAMRLGEOCK-OOIWVLDFSA-N 0 0 243.306 3.446 50 30 BGEARN C[C@H]1C[C@H](C)C(=O)C(=CNc2ccccc2)C1=O ZINC000006714194 177355283 /nfs/dbraw/zinc/35/52/83/177355283.db2.gz VLPGMAMRLGEOCK-VLBYMVCWSA-N 0 0 243.306 3.446 50 30 BGEARN Cc1cc(C(=O)Nc2ccccc2C#N)cs1 ZINC000006726881 387782773 /nfs/dbraw/zinc/78/27/73/387782773.db2.gz SIERNTYYFFVJKH-UHFFFAOYSA-N 0 0 242.303 3.181 50 30 BGEARN C#CC(CC)(CC)NC(=O)Nc1ccccc1F ZINC000006728787 166114440 /nfs/dbraw/zinc/11/44/40/166114440.db2.gz HUXRRUNOEGUDPB-UHFFFAOYSA-N 0 0 248.301 3.139 50 30 BGEARN C=CCNC(=O)Nc1ccc(CCCC)cc1 ZINC000006729802 166380017 /nfs/dbraw/zinc/38/00/17/166380017.db2.gz LCLABARIYQMUNS-UHFFFAOYSA-N 0 0 232.327 3.337 50 30 BGEARN C#CC(CC)(CC)NC(=O)Nc1cccc(F)c1 ZINC000006730607 166113291 /nfs/dbraw/zinc/11/32/91/166113291.db2.gz KTHHDXWBDNTOEN-UHFFFAOYSA-N 0 0 248.301 3.139 50 30 BGEARN Cc1cc(C)cc(NC(=O)C#Cc2ccccc2)c1 ZINC000006731076 188225394 /nfs/dbraw/zinc/22/53/94/188225394.db2.gz ALSNZQJLNITQHU-UHFFFAOYSA-N 0 0 249.313 3.294 50 30 BGEARN CCc1ccc(NC(=O)C#Cc2ccccc2)cc1 ZINC000006731133 188052402 /nfs/dbraw/zinc/05/24/02/188052402.db2.gz XUBKDMHEXOHOIC-UHFFFAOYSA-N 0 0 249.313 3.239 50 30 BGEARN C#CC(CC)(CC)NC(=O)Nc1cccc(C)c1 ZINC000006731245 166113907 /nfs/dbraw/zinc/11/39/07/166113907.db2.gz XDCIHIVZFDDJDQ-UHFFFAOYSA-N 0 0 244.338 3.309 50 30 BGEARN N#C[C@H](Nc1ccccc1)c1ccsc1 ZINC000006732271 181066713 /nfs/dbraw/zinc/06/67/13/181066713.db2.gz GWPXWDSCQZHEAL-LBPRGKRZSA-N 0 0 214.293 3.425 50 30 BGEARN N#C[C@@H](Nc1ccccc1)c1ccsc1 ZINC000006732272 181056928 /nfs/dbraw/zinc/05/69/28/181056928.db2.gz GWPXWDSCQZHEAL-GFCCVEGCSA-N 0 0 214.293 3.425 50 30 BGEARN N#C[C@H](Nc1ccccc1)c1cccc(O)c1 ZINC000006732273 181066998 /nfs/dbraw/zinc/06/69/98/181066998.db2.gz KDZOTVHBVVFYNK-AWEZNQCLSA-N 0 0 224.263 3.069 50 30 BGEARN N#C[C@@H](Nc1ccccc1)c1cccc(O)c1 ZINC000006732274 181057401 /nfs/dbraw/zinc/05/74/01/181057401.db2.gz KDZOTVHBVVFYNK-CQSZACIVSA-N 0 0 224.263 3.069 50 30 BGEARN N#C[C@H](Nc1ccccc1)c1cccs1 ZINC000006732275 181066871 /nfs/dbraw/zinc/06/68/71/181066871.db2.gz RZQZGSOEWZEYCX-NSHDSACASA-N 0 0 214.293 3.425 50 30 BGEARN N#C[C@@H](Nc1ccccc1)c1cccs1 ZINC000006732276 181057367 /nfs/dbraw/zinc/05/73/67/181057367.db2.gz RZQZGSOEWZEYCX-LLVKDONJSA-N 0 0 214.293 3.425 50 30 BGEARN N#Cc1ccccc1NC(=O)CCC1CCCC1 ZINC000006741272 181148239 /nfs/dbraw/zinc/14/82/39/181148239.db2.gz UNUPEZALFHZYIJ-UHFFFAOYSA-N 0 0 242.322 3.467 50 30 BGEARN C#CC(CC)(CC)NC(=O)Nc1ccc(F)cc1 ZINC000006741808 166113168 /nfs/dbraw/zinc/11/31/68/166113168.db2.gz AQXCTGCDGFSINB-UHFFFAOYSA-N 0 0 248.301 3.139 50 30 BGEARN C=CCSc1ccccc1C(=O)NCCC ZINC000006743031 188514667 /nfs/dbraw/zinc/51/46/67/188514667.db2.gz PYJBZJPKAYVQID-UHFFFAOYSA-N 0 0 235.352 3.105 50 30 BGEARN C=CCOc1ccc(NC(=O)c2ccco2)cc1 ZINC000006744694 188052357 /nfs/dbraw/zinc/05/23/57/188052357.db2.gz HYWBXKVISWHDCA-UHFFFAOYSA-N 0 0 243.262 3.097 50 30 BGEARN C=C(C)COc1ccc(C(=O)NCC(C)C)cc1 ZINC000006745867 384454718 /nfs/dbraw/zinc/45/47/18/384454718.db2.gz MYJSPAMEXRUMDL-UHFFFAOYSA-N 0 0 247.338 3.027 50 30 BGEARN C=C(C)COc1cccc(C(=O)N[C@H](C)CC)c1 ZINC000006746727 344101491 /nfs/dbraw/zinc/10/14/91/344101491.db2.gz ISEIXFKAGCLEOA-GFCCVEGCSA-N 0 0 247.338 3.170 50 30 BGEARN C=C(C)COc1cccc(C(=O)N[C@@H](C)CC)c1 ZINC000006746729 344101439 /nfs/dbraw/zinc/10/14/39/344101439.db2.gz ISEIXFKAGCLEOA-LBPRGKRZSA-N 0 0 247.338 3.170 50 30 BGEARN C=CCSc1nc2c(cccc2C)[nH]1 ZINC000006748341 386831814 /nfs/dbraw/zinc/83/18/14/386831814.db2.gz KGYXMMMCAZLFDN-UHFFFAOYSA-N 0 0 204.298 3.149 50 30 BGEARN Cc1sc(-n2cccc2)c(C#N)c1C ZINC000006750386 360704114 /nfs/dbraw/zinc/70/41/14/360704114.db2.gz CGKOKTPVYFIDPW-UHFFFAOYSA-N 0 0 202.282 3.027 50 30 BGEARN O=C(NC1CCCCC1)ON=C1CCCCC1 ZINC000006760955 182113153 /nfs/dbraw/zinc/11/31/53/182113153.db2.gz PMQSGKBZZHSFCM-UHFFFAOYSA-N 0 0 238.331 3.365 50 30 BGEARN COc1cccc(-c2cccc(C#N)c2)c1 ZINC000006794134 175234179 /nfs/dbraw/zinc/23/41/79/175234179.db2.gz GQVFIMUYNIHKKV-UHFFFAOYSA-N 0 0 209.248 3.234 50 30 BGEARN N#Cc1ccc(C(=O)NC2CCCCCC2)cc1 ZINC000006863165 181099739 /nfs/dbraw/zinc/09/97/39/181099739.db2.gz RNMSOOOPSUZWOC-UHFFFAOYSA-N 0 0 242.322 3.011 50 30 BGEARN O=C1C=C(Cl)C[C@@H](c2ccccc2)C1 ZINC000006864453 342785220 /nfs/dbraw/zinc/78/52/20/342785220.db2.gz KPDOEBVFJJPTGL-SNVBAGLBSA-N 0 0 206.672 3.256 50 30 BGEARN O=C1C=C(Cl)C[C@H](c2ccccc2)C1 ZINC000006864513 342784998 /nfs/dbraw/zinc/78/49/98/342784998.db2.gz KPDOEBVFJJPTGL-JTQLQIEISA-N 0 0 206.672 3.256 50 30 BGEARN O/N=C/c1ccc(OCc2ccc(F)cc2)cc1 ZINC000006926345 384171654 /nfs/dbraw/zinc/17/16/54/384171654.db2.gz FCTDRQGBZUPIDG-CXUHLZMHSA-N 0 0 245.253 3.213 50 30 BGEARN O/N=C/c1ccccc1OCc1ccc(F)cc1 ZINC000006926832 387872538 /nfs/dbraw/zinc/87/25/38/387872538.db2.gz IUBMYWIOUDJIKO-CXUHLZMHSA-N 0 0 245.253 3.213 50 30 BGEARN N#CC1c2ccccc2CCc2ccccc21 ZINC000006929103 181032905 /nfs/dbraw/zinc/03/29/05/181032905.db2.gz FTGVWSKYBMZSOE-UHFFFAOYSA-N 0 0 219.287 3.441 50 30 BGEARN N#Cc1ccc(OCc2ccccc2C#N)cc1 ZINC000007005035 181128482 /nfs/dbraw/zinc/12/84/82/181128482.db2.gz FIBKJLAJDPBSAM-UHFFFAOYSA-N 0 0 234.258 3.009 50 30 BGEARN O=C1c2ccccc2CC/C1=C/c1cccnc1 ZINC000007040782 342787750 /nfs/dbraw/zinc/78/77/50/342787750.db2.gz FQGOMCZTOHRVAC-UVTDQMKNSA-N 0 0 235.286 3.294 50 30 BGEARN O=C(/C=C/c1cccc(O)c1)c1ccc(F)cc1 ZINC000007062795 388255398 /nfs/dbraw/zinc/25/53/98/388255398.db2.gz UYDBMOIWEQTMFM-RUDMXATFSA-N 0 0 242.249 3.427 50 30 BGEARN CCCCCC(=O)Nc1cccc(C#N)c1 ZINC000007265563 361573251 /nfs/dbraw/zinc/57/32/51/361573251.db2.gz ALCYYVNBZKWSBM-UHFFFAOYSA-N 0 0 216.284 3.077 50 30 BGEARN CCc1ccccc1NC(=O)C1(C#N)CCCC1 ZINC000007334392 342790969 /nfs/dbraw/zinc/79/09/69/342790969.db2.gz UJKOBHLADWECJX-UHFFFAOYSA-N 0 0 242.322 3.271 50 30 BGEARN CCc1cccc(NC(=O)C2(C#N)CCCC2)c1 ZINC000007334460 388084537 /nfs/dbraw/zinc/08/45/37/388084537.db2.gz PBZCNFYYECNJTQ-UHFFFAOYSA-N 0 0 242.322 3.271 50 30 BGEARN Cc1ccc(F)cc1NC(=O)C1(C#N)CCCC1 ZINC000007334496 350090080 /nfs/dbraw/zinc/09/00/80/350090080.db2.gz PRVFOMMOEFSWNS-UHFFFAOYSA-N 0 0 246.285 3.157 50 30 BGEARN N#CC1(C(=O)Nc2ccc(Cl)cc2)CCCC1 ZINC000007334558 181028763 /nfs/dbraw/zinc/02/87/63/181028763.db2.gz FXCCSXJNLJPUSH-UHFFFAOYSA-N 0 0 248.713 3.362 50 30 BGEARN N#CC1(C(=O)Nc2cccc(Cl)c2)CCCC1 ZINC000007334572 181028561 /nfs/dbraw/zinc/02/85/61/181028561.db2.gz BEVBRPVVCSRCTP-UHFFFAOYSA-N 0 0 248.713 3.362 50 30 BGEARN Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1 ZINC000007334579 350090186 /nfs/dbraw/zinc/09/01/86/350090186.db2.gz NHTCFFLGYTXWAD-UHFFFAOYSA-N 0 0 228.295 3.018 50 30 BGEARN Cc1ccc(NC(=O)C2(C#N)CCCC2)c(C)c1 ZINC000007334598 350089970 /nfs/dbraw/zinc/08/99/70/350089970.db2.gz AAYYQNNBLYARBC-UHFFFAOYSA-N 0 0 242.322 3.326 50 30 BGEARN Cc1cccc(NC(=O)C2(C#N)CCCC2)c1C ZINC000007334603 179124893 /nfs/dbraw/zinc/12/48/93/179124893.db2.gz SXSADFWUVMDOOP-UHFFFAOYSA-N 0 0 242.322 3.326 50 30 BGEARN C=CCn1c(-c2nnc(C)o2)cc2ccccc21 ZINC000007451418 188157531 /nfs/dbraw/zinc/15/75/31/188157531.db2.gz KAAUBHVNHBCOHY-UHFFFAOYSA-N 0 0 239.278 3.186 50 30 BGEARN C=CCNC(=S)Nc1ccccc1C(C)C ZINC000007528337 136332641 /nfs/dbraw/zinc/33/26/41/136332641.db2.gz ANJLFKAKKUNPLQ-UHFFFAOYSA-N 0 0 234.368 3.282 50 30 BGEARN C=CCNC(=S)Nc1ccccc1C(C)(C)C ZINC000007529588 166396766 /nfs/dbraw/zinc/39/67/66/166396766.db2.gz XUBQYQNGQXSGQT-UHFFFAOYSA-N 0 0 248.395 3.457 50 30 BGEARN C#CCn1c2ccccc2nc1CCCC ZINC000007542416 188225277 /nfs/dbraw/zinc/22/52/77/188225277.db2.gz RDDGZOBLQBSCTR-UHFFFAOYSA-N 0 0 212.296 3.012 50 30 BGEARN O=C(/C=C/c1cccnc1)c1ccc(F)c(F)c1 ZINC000007586243 388614594 /nfs/dbraw/zinc/61/45/94/388614594.db2.gz QVJQVNHDWAINGP-ZZXKWVIFSA-N 0 0 245.228 3.256 50 30 BGEARN Cc1ccccc1NC(=O)c1cccc(C#N)c1 ZINC000007609697 179303656 /nfs/dbraw/zinc/30/36/56/179303656.db2.gz CLNWTFUJFKTCAJ-UHFFFAOYSA-N 0 0 236.274 3.119 50 30 BGEARN C=CCNC(=O)c1ccc(OCCCCC)cc1 ZINC000007610381 166393051 /nfs/dbraw/zinc/39/30/51/166393051.db2.gz YBHHUNGXIALZBX-UHFFFAOYSA-N 0 0 247.338 3.171 50 30 BGEARN Cc1ccccc1C(=O)/C=C/c1cccnc1 ZINC000007621460 363996033 /nfs/dbraw/zinc/99/60/33/363996033.db2.gz AYPMVRNDASIRIT-CMDGGOBGSA-N 0 0 223.275 3.286 50 30 BGEARN O=C(/C=C/c1ccsc1)c1ccc(O)cc1 ZINC000007718011 388889088 /nfs/dbraw/zinc/88/90/88/388889088.db2.gz RFYJDWHMGUNWAS-LZCJLJQNSA-N 0 0 230.288 3.350 50 30 BGEARN N#C[C@@H](Nc1ccc(F)cc1)c1ccco1 ZINC000007736489 181057346 /nfs/dbraw/zinc/05/73/46/181057346.db2.gz DLOVFNTYFZXENF-LLVKDONJSA-N 0 0 216.215 3.095 50 30 BGEARN N#C[C@H](Nc1ccc(F)cc1)c1ccco1 ZINC000007736490 181065558 /nfs/dbraw/zinc/06/55/58/181065558.db2.gz DLOVFNTYFZXENF-NSHDSACASA-N 0 0 216.215 3.095 50 30 BGEARN CCOc1ccc(Nc2ncccc2C#N)cc1 ZINC000007737568 364170154 /nfs/dbraw/zinc/17/01/54/364170154.db2.gz KIEKFSRDYUBUJU-UHFFFAOYSA-N 0 0 239.278 3.096 50 30 BGEARN O=C(/C=C/c1ccc(F)c(F)c1)c1cccnc1 ZINC000007739445 388455458 /nfs/dbraw/zinc/45/54/58/388455458.db2.gz APPYBWJFDGPAAH-GQCTYLIASA-N 0 0 245.228 3.256 50 30 BGEARN O=C(/C=C/c1cccc(O)c1)c1cccs1 ZINC000007739996 388455520 /nfs/dbraw/zinc/45/55/20/388455520.db2.gz CWGOIPMGZKNLCL-VOTSOKGWSA-N 0 0 230.288 3.350 50 30 BGEARN Cc1cccc2c(C)cc(SCC#N)nc12 ZINC000007785260 178218813 /nfs/dbraw/zinc/21/88/13/178218813.db2.gz BDTTZQVTIMWVQW-UHFFFAOYSA-N 0 0 228.320 3.467 50 30 BGEARN Cc1cc(C(=O)/C=C/c2ccc(O)cc2)c(C)o1 ZINC000007910080 187248685 /nfs/dbraw/zinc/24/86/85/187248685.db2.gz BDQYXMYNSAXMOQ-VMPITWQZSA-N 0 0 242.274 3.498 50 30 BGEARN C=CCNC(=O)c1sc2ccccc2c1C ZINC000007949431 166395647 /nfs/dbraw/zinc/39/56/47/166395647.db2.gz OLIRHRKLLOVKAL-UHFFFAOYSA-N 0 0 231.320 3.126 50 30 BGEARN C=CCNC(=O)c1cc2cc(Cl)ccc2o1 ZINC000008074897 166391888 /nfs/dbraw/zinc/39/18/88/166391888.db2.gz RVTCSIJBGXFSON-UHFFFAOYSA-N 0 0 235.670 3.002 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2cccnc2)s1 ZINC000008080234 178368632 /nfs/dbraw/zinc/36/86/32/178368632.db2.gz ILAMGXJBKUWWBR-AATRIKPKSA-N 0 0 229.304 3.348 50 30 BGEARN N#Cc1ccc(Oc2ccccc2[N+](=O)[O-])cc1 ZINC000008080672 188459168 /nfs/dbraw/zinc/45/91/68/188459168.db2.gz AKLSEFOAGVCQDZ-UHFFFAOYSA-N 0 0 240.218 3.259 50 30 BGEARN C=CCOc1ccc(NC(=O)C(C)(C)C)cc1 ZINC000008104470 344118655 /nfs/dbraw/zinc/11/86/55/344118655.db2.gz UNHNIYAFTBCTNU-UHFFFAOYSA-N 0 0 233.311 3.236 50 30 BGEARN N#CCc1ccc(NC(=O)c2ccsc2)cc1 ZINC000008126961 181048584 /nfs/dbraw/zinc/04/85/84/181048584.db2.gz GNNVBWQGWSRSHZ-UHFFFAOYSA-N 0 0 242.303 3.066 50 30 BGEARN C[C@@H](C#N)Sc1ncc(-c2ccccc2)n1C ZINC000008132711 372398482 /nfs/dbraw/zinc/39/84/82/372398482.db2.gz UYUSWDZYLSSDIW-JTQLQIEISA-N 0 0 243.335 3.091 50 30 BGEARN C[C@H](C#N)Sc1ncc(-c2ccccc2)n1C ZINC000008132712 176555948 /nfs/dbraw/zinc/55/59/48/176555948.db2.gz UYUSWDZYLSSDIW-SNVBAGLBSA-N 0 0 243.335 3.091 50 30 BGEARN N#Cc1ccccc1NC(=O)Oc1ccccc1 ZINC000008156628 181148411 /nfs/dbraw/zinc/14/84/11/181148411.db2.gz CXDXUTSZAOWQCD-UHFFFAOYSA-N 0 0 238.246 3.169 50 30 BGEARN N#CCOc1ccc2c(c1)[nH]c1ccccc12 ZINC000008186341 181043666 /nfs/dbraw/zinc/04/36/66/181043666.db2.gz XPIOOTTZHJNLEU-UHFFFAOYSA-N 0 0 222.247 3.223 50 30 BGEARN COc1ccc(/C=N/N(C)c2ccccc2)cc1 ZINC000008204460 175049096 /nfs/dbraw/zinc/04/90/96/175049096.db2.gz UAVOVDWXWRXKPS-FOWTUZBSSA-N 0 0 240.306 3.166 50 30 BGEARN COC(=O)c1cccc(-c2ccc(C#N)cc2)c1 ZINC000008205779 173892182 /nfs/dbraw/zinc/89/21/82/173892182.db2.gz NSCAOHCIPFFOIV-UHFFFAOYSA-N 0 0 237.258 3.012 50 30 BGEARN Cc1cc(COc2ccc(C#N)cc2Cl)on1 ZINC000008252205 178049412 /nfs/dbraw/zinc/04/94/12/178049412.db2.gz XOLFNQFOZNZIPJ-UHFFFAOYSA-N 0 0 248.669 3.087 50 30 BGEARN C=CCOc1c(CC=C)cc(C=O)cc1OCC ZINC000008253921 386935999 /nfs/dbraw/zinc/93/59/99/386935999.db2.gz JQCZHNODHHLSGN-UHFFFAOYSA-N 0 0 246.306 3.191 50 30 BGEARN C=CCNC(=O)c1sc2cccc(F)c2c1C ZINC000008271740 166395747 /nfs/dbraw/zinc/39/57/47/166395747.db2.gz RRDZKFYEEZVWLF-UHFFFAOYSA-N 0 0 249.310 3.265 50 30 BGEARN N#Cc1ccc(CN2CCc3ccccc32)cc1 ZINC000008308259 181105655 /nfs/dbraw/zinc/10/56/55/181105655.db2.gz YVXHIPNBXNGHNZ-UHFFFAOYSA-N 0 0 234.302 3.121 50 30 BGEARN O=C(/C=C/c1cccs1)c1cccc(O)c1 ZINC000008322387 385241257 /nfs/dbraw/zinc/24/12/57/385241257.db2.gz RAKSVRBBQZFUCC-VOTSOKGWSA-N 0 0 230.288 3.350 50 30 BGEARN C[C@@H](C#N)c1nc2ccccc2n1C(F)F ZINC000008390501 342798992 /nfs/dbraw/zinc/79/89/92/342798992.db2.gz YSFPDURHYIPDGP-ZETCQYMHSA-N 0 0 221.210 3.058 50 30 BGEARN C[C@H](C#N)c1nc2ccccc2n1C(F)F ZINC000008390503 342799027 /nfs/dbraw/zinc/79/90/27/342799027.db2.gz YSFPDURHYIPDGP-SSDOTTSWSA-N 0 0 221.210 3.058 50 30 BGEARN CCCCCCCn1c2ccccc2nc1CO ZINC000008397597 168659024 /nfs/dbraw/zinc/65/90/24/168659024.db2.gz FJHSBTCYKXSAOA-UHFFFAOYSA-N 0 0 246.354 3.499 50 30 BGEARN CCCCCCCCc1c(C)nc(C)[nH]c1=O ZINC000008410936 342798934 /nfs/dbraw/zinc/79/89/34/342798934.db2.gz CAKFMDLXFQNZIO-UHFFFAOYSA-N 0 0 236.359 3.290 50 30 BGEARN CCCCCCCC(=O)Nc1ccccn1 ZINC000008450723 384201657 /nfs/dbraw/zinc/20/16/57/384201657.db2.gz CHVXKOAPXOXHIQ-UHFFFAOYSA-N 0 0 220.316 3.381 50 30 BGEARN C=CCNC(=O)c1ccc(OCCC(C)C)cc1 ZINC000008561132 166392976 /nfs/dbraw/zinc/39/29/76/166392976.db2.gz XMEWUEXPIGYTSJ-UHFFFAOYSA-N 0 0 247.338 3.027 50 30 BGEARN CC1CCN(C(=S)NC2CCCCC2)CC1 ZINC000008670342 168169069 /nfs/dbraw/zinc/16/90/69/168169069.db2.gz SWYIOQHIHRRJOV-UHFFFAOYSA-N 0 0 240.416 3.337 50 30 BGEARN CCNC(=S)Nc1cccc(Cl)c1C ZINC000008670375 384207806 /nfs/dbraw/zinc/20/78/06/384207806.db2.gz OHKYNBLWIZZFEH-UHFFFAOYSA-N 0 0 228.748 3.366 50 30 BGEARN CC(C)CNC(=S)Nc1ccccc1F ZINC000008683700 346679150 /nfs/dbraw/zinc/67/91/50/346679150.db2.gz AUAKUXNPCZZAQY-UHFFFAOYSA-N 0 0 226.320 3.179 50 30 BGEARN CC(C)CNC(=S)Nc1ccc(F)cc1 ZINC000008683705 346679153 /nfs/dbraw/zinc/67/91/53/346679153.db2.gz KZEXFJANMGCARM-UHFFFAOYSA-N 0 0 226.320 3.179 50 30 BGEARN CC[C@@H](C)NC(=S)Nc1ccccc1OC ZINC000008684820 342801910 /nfs/dbraw/zinc/80/19/10/342801910.db2.gz OVUDTCZDVUKMJP-SECBINFHSA-N 0 0 238.356 3.191 50 30 BGEARN CC[C@H](C)NC(=S)Nc1ccccc1OC ZINC000008684821 171246145 /nfs/dbraw/zinc/24/61/45/171246145.db2.gz OVUDTCZDVUKMJP-VIFPVBQESA-N 0 0 238.356 3.191 50 30 BGEARN C=C(C)CSc1nc2cc(Cl)cnc2[nH]1 ZINC000008687246 372851068 /nfs/dbraw/zinc/85/10/68/372851068.db2.gz ZOIMWWGIQQQDOQ-UHFFFAOYSA-N 0 0 239.731 3.280 50 30 BGEARN CCCCNC(=S)Nc1ccccc1F ZINC000008687406 358432704 /nfs/dbraw/zinc/43/27/04/358432704.db2.gz GAJODZYAUPKTND-UHFFFAOYSA-N 0 0 226.320 3.324 50 30 BGEARN C[C@@H]1CCCN(C(=S)NCc2ccccc2)C1 ZINC000008691195 176090788 /nfs/dbraw/zinc/09/07/88/176090788.db2.gz UQQOJWPQFWPPJL-GFCCVEGCSA-N 0 0 248.395 3.204 50 30 BGEARN C[C@H]1CCCN(C(=S)NCc2ccccc2)C1 ZINC000008691196 177091066 /nfs/dbraw/zinc/09/10/66/177091066.db2.gz UQQOJWPQFWPPJL-LBPRGKRZSA-N 0 0 248.395 3.204 50 30 BGEARN CC(=CC(=O)C(F)(F)F)Nc1ccc(C)cc1 ZINC000008691203 372854823 /nfs/dbraw/zinc/85/48/23/372854823.db2.gz VGYSBGIXZRPULD-VQHVLOKHSA-N 0 0 243.228 3.442 50 30 BGEARN C[C@@H]1CCCCN1C(=S)NCc1ccccc1 ZINC000008692208 176066644 /nfs/dbraw/zinc/06/66/44/176066644.db2.gz NVFZAIMPKZOPIH-GFCCVEGCSA-N 0 0 248.395 3.347 50 30 BGEARN CC(=CC(F)(F)F)CC(=O)CC(F)(F)F ZINC000008698346 353697997 /nfs/dbraw/zinc/69/79/97/353697997.db2.gz WJDQWIRUUMDSKH-DJWKRKHSSA-N 0 0 234.139 3.407 50 30 BGEARN CCCCCNc1ccc([N+](=O)[O-])cc1C#N ZINC000008702996 370355988 /nfs/dbraw/zinc/35/59/88/370355988.db2.gz OFRVLJVTLVIBLX-UHFFFAOYSA-N 0 0 233.271 3.069 50 30 BGEARN N#Cc1cc([N+](=O)[O-])ccc1NC1CCCCC1 ZINC000008703000 187249456 /nfs/dbraw/zinc/24/94/56/187249456.db2.gz YBQOJQWARANKMO-UHFFFAOYSA-N 0 0 245.282 3.211 50 30 BGEARN N#Cc1ccccc1NC(=O)CC1CCCC1 ZINC000008723329 181148071 /nfs/dbraw/zinc/14/80/71/181148071.db2.gz FPNXAYIPYKQGNW-UHFFFAOYSA-N 0 0 228.295 3.077 50 30 BGEARN C=CCc1cc(C=O)ccc1OC(C)C ZINC000008728415 187364054 /nfs/dbraw/zinc/36/40/54/187364054.db2.gz NJJRVKDNYKCNQO-UHFFFAOYSA-N 0 0 204.269 3.015 50 30 BGEARN COc1ccc(-c2ccc(F)c(C#N)c2)cc1 ZINC000008729706 175033383 /nfs/dbraw/zinc/03/33/83/175033383.db2.gz QLFLKGAHOYLYBV-UHFFFAOYSA-N 0 0 227.238 3.373 50 30 BGEARN N#Cc1c(Cl)nccc1-c1ccc(F)cc1 ZINC000008729764 181071420 /nfs/dbraw/zinc/07/14/20/181071420.db2.gz ZAWJGGVQSMEJCE-UHFFFAOYSA-N 0 0 232.645 3.413 50 30 BGEARN O=C(/C=C/c1cccs1)c1ccc(O)cc1 ZINC000008730064 181845210 /nfs/dbraw/zinc/84/52/10/181845210.db2.gz SZSNJSQYWPJMKW-BQYQJAHWSA-N 0 0 230.288 3.350 50 30 BGEARN C=CCc1c(C)[nH]c2c(Cl)cccc2c1=O ZINC000008740326 188268792 /nfs/dbraw/zinc/26/87/92/188268792.db2.gz PMKJFHGNLDEIJF-UHFFFAOYSA-N 0 0 233.698 3.218 50 30 BGEARN CCCNC(=S)NCc1ccc(Cl)cc1 ZINC000008773160 372893620 /nfs/dbraw/zinc/89/36/20/372893620.db2.gz FVYQOOBBIWVFFO-UHFFFAOYSA-N 0 0 242.775 3.125 50 30 BGEARN N#Cc1cc(NC(=O)C2CCCC2)ccc1Cl ZINC000008777964 181090107 /nfs/dbraw/zinc/09/01/07/181090107.db2.gz PDFNNGOMNYIJHU-UHFFFAOYSA-N 0 0 248.713 3.340 50 30 BGEARN [O-]/N=C\c1ccccc1Oc1ccc(F)cc1 ZINC000008781746 384217376 /nfs/dbraw/zinc/21/73/76/384217376.db2.gz QWFPFUYGALRYMA-DHDCSXOGSA-N 0 0 231.226 3.426 50 30 BGEARN N#Cc1ccc2c(c1)CO[C@@H]2c1ccc(F)cc1 ZINC000008782781 181132755 /nfs/dbraw/zinc/13/27/55/181132755.db2.gz YXCRMKYHFFMNPT-OAHLLOKOSA-N 0 0 239.249 3.317 50 30 in-vitro BGEARN N#Cc1ccc2c(c1)CO[C@H]2c1ccc(F)cc1 ZINC000008782782 181132359 /nfs/dbraw/zinc/13/23/59/181132359.db2.gz YXCRMKYHFFMNPT-HNNXBMFYSA-N 0 0 239.249 3.317 50 30 in-vitro BGEARN Cc1ccc(-c2cnc(SCC#N)n2C)cc1 ZINC000008793577 178328631 /nfs/dbraw/zinc/32/86/31/178328631.db2.gz RXUQDXSRRHLBRZ-UHFFFAOYSA-N 0 0 243.335 3.011 50 30 BGEARN CCn1c(-c2ccccc2)cnc1SCC#N ZINC000008793581 172130602 /nfs/dbraw/zinc/13/06/02/172130602.db2.gz YMDZKMRKIPPKII-UHFFFAOYSA-N 0 0 243.335 3.186 50 30 BGEARN Cc1ccc(NC=CC(=O)C(C)(C)C)c(O)c1 ZINC000008828746 342805237 /nfs/dbraw/zinc/80/52/37/342805237.db2.gz PYVMALNELJOWAF-BQYQJAHWSA-N 0 0 233.311 3.241 50 30 BGEARN C=CCOc1cccc(NC(=O)C(C)(C)C)c1 ZINC000008904949 355738221 /nfs/dbraw/zinc/73/82/21/355738221.db2.gz KLPHWUOGQPJLNC-UHFFFAOYSA-N 0 0 233.311 3.236 50 30 BGEARN C=C(C)c1nc(C#N)c(NCc2ccccc2)o1 ZINC000008916889 188225136 /nfs/dbraw/zinc/22/51/36/188225136.db2.gz YIOCXOAYAVYOFT-UHFFFAOYSA-N 0 0 239.278 3.191 50 30 BGEARN C=CCSc1nccc(-c2cccs2)n1 ZINC000008925717 387384659 /nfs/dbraw/zinc/38/46/59/387384659.db2.gz HEPFIWLKXAMAKC-UHFFFAOYSA-N 0 0 234.349 3.483 50 30 BGEARN Cc1ccc(C(=O)Nc2cccc(C#N)c2)s1 ZINC000008938609 178435874 /nfs/dbraw/zinc/43/58/74/178435874.db2.gz OTRORHJXGBYPLU-UHFFFAOYSA-N 0 0 242.303 3.181 50 30 BGEARN Cc1cc(C(=O)Nc2cccc(C#N)c2)c(C)o1 ZINC000008945540 491106852 /nfs/dbraw/zinc/10/68/52/491106852.db2.gz XOIGYKJQXDMWEY-UHFFFAOYSA-N 0 0 240.262 3.020 50 30 BGEARN C=CCNc1nc(-c2ccc(C#N)cc2)cs1 ZINC000008946085 491106873 /nfs/dbraw/zinc/10/68/73/491106873.db2.gz BPJKXAJGPZSMCP-UHFFFAOYSA-N 0 0 241.319 3.280 50 30 BGEARN C=C(C)CSc1n[nH]c(-c2ccccc2F)n1 ZINC000009155465 373484013 /nfs/dbraw/zinc/48/40/13/373484013.db2.gz QDWSOLZFQKYDKU-UHFFFAOYSA-N 0 0 249.314 3.279 50 30 BGEARN N#CC1(c2ccc(Br)cc2)CCC1 ZINC000009189801 181030621 /nfs/dbraw/zinc/03/06/21/181030621.db2.gz DZWFVACFASLQKS-UHFFFAOYSA-N 0 0 236.112 3.394 50 30 BGEARN CCCC/N=C/c1cc2ccc(C)cc2[nH]c1=O ZINC000009190958 373561585 /nfs/dbraw/zinc/56/15/85/373561585.db2.gz BZUHANYPVADGFG-MHWRWJLKSA-N 0 0 242.322 3.056 50 30 BGEARN Cc1ccc(C(=O)/C=C/N2CCCCC2)cc1 ZINC000009208668 178368233 /nfs/dbraw/zinc/36/82/33/178368233.db2.gz QIYQHCXXZJDPGU-FMIVXFBMSA-N 0 0 229.323 3.177 50 30 BGEARN N#CC1(c2ccc(Cl)cc2)CCC2(CO2)CC1 ZINC000009254152 373699882 /nfs/dbraw/zinc/69/98/82/373699882.db2.gz CCUPCCIYBHRRGM-UHFFFAOYSA-N 0 0 247.725 3.444 50 30 BGEARN N#CC(Cl)(Cl)c1nc2ccccc2s1 ZINC000009256669 181028004 /nfs/dbraw/zinc/02/80/04/181028004.db2.gz JOUFEXYUGSESJE-UHFFFAOYSA-N 0 0 243.118 3.450 50 30 BGEARN N#Cc1c(Cl)cccc1NCc1ccccn1 ZINC000009313573 181073587 /nfs/dbraw/zinc/07/35/87/181073587.db2.gz FVDWLBAGKLAZAW-UHFFFAOYSA-N 0 0 243.697 3.219 50 30 BGEARN CC1=NN([C@@H](C#N)c2cccs2)C(C)(C)C1 ZINC000009355832 168134269 /nfs/dbraw/zinc/13/42/69/168134269.db2.gz SIJZWNOCHBSMCU-JTQLQIEISA-N 0 0 233.340 3.173 50 30 BGEARN N#Cc1ccc(C(=O)/C=C/c2ccc(O)cc2)cc1 ZINC000009377069 181096685 /nfs/dbraw/zinc/09/66/85/181096685.db2.gz RPLIGWOTSZDDJJ-BJMVGYQFSA-N 0 0 249.269 3.160 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2ccncc2)cc1 ZINC000009379490 178369407 /nfs/dbraw/zinc/36/94/07/178369407.db2.gz PBSCYQUOCOZNHE-QPJJXVBHSA-N 0 0 223.275 3.286 50 30 BGEARN CCCCN=Cc1cc2cccc(C)c2[nH]c1=O ZINC000009424012 374126521 /nfs/dbraw/zinc/12/65/21/374126521.db2.gz MLEHGVKNEYRSDW-MHWRWJLKSA-N 0 0 242.322 3.468 50 30 BGEARN CCCCN=Cc1cc2ccccc2[nH]c1=O ZINC000009452119 374133309 /nfs/dbraw/zinc/13/33/09/374133309.db2.gz WNDSUVYNUBXLJK-XNTDXEJSSA-N 0 0 228.295 3.159 50 30 BGEARN N#Cc1ccc(NCc2nc3ccccc3o2)cc1 ZINC000009465967 181124497 /nfs/dbraw/zinc/12/44/97/181124497.db2.gz XWJSWNFEWRFOQI-UHFFFAOYSA-N 0 0 249.273 3.312 50 30 BGEARN CCCN=Cc1cc2cccc(C)c2[nH]c1=O ZINC000009470341 374138309 /nfs/dbraw/zinc/13/83/09/374138309.db2.gz GUTRAOJPTBYFEI-OQLLNIDSSA-N 0 0 228.295 3.078 50 30 BGEARN CCc1ccc(NC(=O)C2(C#N)CCCC2)cc1 ZINC000009478880 388678220 /nfs/dbraw/zinc/67/82/20/388678220.db2.gz IFNHXHAVJQUJSO-UHFFFAOYSA-N 0 0 242.322 3.271 50 30 BGEARN CCc1cc2c(ncnc2SCCC#N)s1 ZINC000009513439 374143693 /nfs/dbraw/zinc/14/36/93/374143693.db2.gz DUUQYEPOWGIXBJ-UHFFFAOYSA-N 0 0 249.364 3.259 50 30 BGEARN C=CCSc1nnc(-c2ccc(F)cc2)o1 ZINC000009614882 386998252 /nfs/dbraw/zinc/99/82/52/386998252.db2.gz OCPGAZBXUALENS-UHFFFAOYSA-N 0 0 236.271 3.154 50 30 BGEARN C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2C ZINC000009668940 384262510 /nfs/dbraw/zinc/26/25/10/384262510.db2.gz OYOSOUHKSKHZCY-ZJUUUORDSA-N 0 0 242.322 3.166 50 30 BGEARN C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@H]2C ZINC000009668941 187250002 /nfs/dbraw/zinc/25/00/02/187250002.db2.gz OYOSOUHKSKHZCY-UWVGGRQHSA-N 0 0 242.322 3.166 50 30 BGEARN C[C@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2C ZINC000009668942 342824232 /nfs/dbraw/zinc/82/42/32/342824232.db2.gz OYOSOUHKSKHZCY-NXEZZACHSA-N 0 0 242.322 3.166 50 30 BGEARN C[C@@H]1CC(=O)C2=C(C1)Nc1ccccc1N[C@@H]2C ZINC000009668943 384261003 /nfs/dbraw/zinc/26/10/03/384261003.db2.gz OYOSOUHKSKHZCY-VHSXEESVSA-N 0 0 242.322 3.166 50 30 BGEARN N#Cc1ccccc1/C=C/C(=O)Nc1ccccc1 ZINC000009690801 181144121 /nfs/dbraw/zinc/14/41/21/181144121.db2.gz FHKNLAJROUDLOS-ZHACJKMWSA-N 0 0 248.285 3.210 50 30 BGEARN CC1=NN([C@H](C#N)c2cccs2)C(C)(C)C1 ZINC000009694712 168133754 /nfs/dbraw/zinc/13/37/54/168133754.db2.gz SIJZWNOCHBSMCU-SNVBAGLBSA-N 0 0 233.340 3.173 50 30 BGEARN C=CCOc1ccccc1NC(=O)c1ccco1 ZINC000009815051 133959064 /nfs/dbraw/zinc/95/90/64/133959064.db2.gz VJDYCXFGGMFACR-UHFFFAOYSA-N 0 0 243.262 3.097 50 30 BGEARN CCc1cc2c(ncnc2S[C@@H](C)C#N)s1 ZINC000009882263 171776120 /nfs/dbraw/zinc/77/61/20/171776120.db2.gz WZMLJRPNMUDXMZ-ZETCQYMHSA-N 0 0 249.364 3.258 50 30 BGEARN CCc1cc2c(ncnc2S[C@H](C)C#N)s1 ZINC000009882264 388274272 /nfs/dbraw/zinc/27/42/72/388274272.db2.gz WZMLJRPNMUDXMZ-SSDOTTSWSA-N 0 0 249.364 3.258 50 30 BGEARN CC(C)(C)SCC(=O)Nc1cccc(C#N)c1 ZINC000010030236 374269524 /nfs/dbraw/zinc/26/95/24/374269524.db2.gz MRSWWDWRIZMYNC-UHFFFAOYSA-N 0 0 248.351 3.028 50 30 BGEARN N#CCSc1nccn1-c1ccc(Cl)cc1 ZINC000010270625 374283800 /nfs/dbraw/zinc/28/38/00/374283800.db2.gz HENBQXQHRLZWNT-UHFFFAOYSA-N 0 0 249.726 3.141 50 30 BGEARN N#Cc1ccnc(Oc2ccc(F)cc2F)c1 ZINC000010336464 181158341 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O=C1c2ccccc2S/C1=C\c1ccncc1 ZINC000012341415 342849317 /nfs/dbraw/zinc/84/93/17/342849317.db2.gz RRCRNGWFBFNBAL-LCYFTJDESA-N 0 0 239.299 3.411 50 30 BGEARN O=C(C=C1SCCS1)/C=C/c1ccco1 ZINC000012341498 181878210 /nfs/dbraw/zinc/87/82/10/181878210.db2.gz NNAYSEVTPCELNP-ONEGZZNKSA-N 0 0 238.333 3.183 50 30 BGEARN O=C1c2ccccc2O/C1=C\c1ccc(O)cc1 ZINC000012341651 182712154 /nfs/dbraw/zinc/71/21/54/182712154.db2.gz BAYNHPXTNUSVIZ-ZROIWOOFSA-N 0 0 238.242 3.008 50 30 BGEARN Cn1c(/C=N/Cc2ccccc2)nc2ccccc21 ZINC000012341678 350090040 /nfs/dbraw/zinc/09/00/40/350090040.db2.gz SMXOMUYBDSSMES-SFQUDFHCSA-N 0 0 249.317 3.192 50 30 BGEARN N#Cc1c(/N=C/c2ccco2)sc2c1CCC2 ZINC000012341693 181072893 /nfs/dbraw/zinc/07/28/93/181072893.db2.gz RNNWAKHOFWQFNG-OVCLIPMQSA-N 0 0 242.303 3.452 50 30 BGEARN Cc1cc(O)ccc1NC=C1CCC[C@@H](C)C1=O ZINC000012341717 385900499 /nfs/dbraw/zinc/90/04/99/385900499.db2.gz LJXUPANSBBIXSR-QSARLWQPSA-N 0 0 245.322 3.386 50 30 BGEARN Cc1cc(O)ccc1NC=C1CCC[C@H](C)C1=O ZINC000012341718 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LLTGJZQOEJPCRO-OVJMFRMASA-N 0 0 238.290 3.064 50 30 BGEARN O/N=C(\c1ccccn1)[C@H]1C[C@@H]1c1ccccc1 ZINC000013121999 388728359 /nfs/dbraw/zinc/72/83/59/388728359.db2.gz LLTGJZQOEJPCRO-OJVXUPTESA-N 0 0 238.290 3.064 50 30 BGEARN O/N=C(\c1ccccn1)[C@@H]1C[C@H]1c1ccccc1 ZINC000013122000 181826544 /nfs/dbraw/zinc/82/65/44/181826544.db2.gz LLTGJZQOEJPCRO-RGHHBTPQSA-N 0 0 238.290 3.064 50 30 BGEARN O/N=C(\c1ccccn1)[C@H]1C[C@H]1c1ccccc1 ZINC000013122001 388728365 /nfs/dbraw/zinc/72/83/65/388728365.db2.gz LLTGJZQOEJPCRO-TWWIOWFMSA-N 0 0 238.290 3.064 50 30 BGEARN C[C@H]1CCC/C(=C\c2ccc(O)cc2)C1=O ZINC000013122229 177069680 /nfs/dbraw/zinc/06/96/80/177069680.db2.gz WEAISWDHPIHAKA-LZAIMSLLSA-N 0 0 216.280 3.165 50 30 BGEARN CC(C)(C)c1[nH]c2ccccc2c1/C=N/O ZINC000013126407 384349154 /nfs/dbraw/zinc/34/91/54/384349154.db2.gz USGUHEGZFBASEU-RIYZIHGNSA-N 0 0 216.284 3.274 50 30 BGEARN Cc1cc(/N=C/c2cc(Cl)ccc2O)no1 ZINC000013126636 342864129 /nfs/dbraw/zinc/86/41/29/342864129.db2.gz UOBWJNQHWHRQTA-AWNIVKPZSA-N 0 0 236.658 3.093 50 30 BGEARN O=C(C=CNc1ccccc1)c1ccccc1 ZINC000013130432 387988377 /nfs/dbraw/zinc/98/83/77/387988377.db2.gz KTJZOKJJOYMVPV-QXMHVHEDSA-N 0 0 223.275 3.495 50 30 BGEARN CCc1ccc(O)c(/N=C/c2ccccc2O)c1 ZINC000013130588 384348224 /nfs/dbraw/zinc/34/82/24/384348224.db2.gz WXSWASZSRDEVLW-MHWRWJLKSA-N 0 0 241.290 3.411 50 30 BGEARN Oc1ccc(Cl)cc1/C=N/c1nccs1 ZINC000013130793 183273249 /nfs/dbraw/zinc/27/32/49/183273249.db2.gz WGZVLJUHCOVVHI-AWNIVKPZSA-N 0 0 238.699 3.253 50 30 BGEARN Cc1ccccc1/N=C/c1cccc(O)c1O ZINC000013130831 179244656 /nfs/dbraw/zinc/24/46/56/179244656.db2.gz ZRCVEOZTIDPZGR-OQLLNIDSSA-N 0 0 227.263 3.157 50 30 BGEARN C=CCOc1ccc(/C=C/C(C)=N\O)cc1 ZINC000013130994 384350078 /nfs/dbraw/zinc/35/00/78/384350078.db2.gz GZTPGORZSGFMCE-QFERZNBHSA-N 0 0 217.268 3.115 50 30 BGEARN O=C1c2ccccc2OC/C1=C\c1ccsc1 ZINC000013135447 361236698 /nfs/dbraw/zinc/23/66/98/361236698.db2.gz ZHAXJIAGKBRDOP-YRNVUSSQSA-N 0 0 242.299 3.407 50 30 BGEARN N#Cc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000013144621 342864329 /nfs/dbraw/zinc/86/43/29/342864329.db2.gz CAHMJFODGBXCBM-ZHACJKMWSA-N 0 0 233.270 3.454 50 30 BGEARN C(=N/N=C\c1cccs1)\c1cccs1 ZINC000013144642 166229699 /nfs/dbraw/zinc/22/96/99/166229699.db2.gz XVTPWYOBMHEEBR-NTLHZVPKSA-N 0 0 220.322 3.263 50 30 BGEARN O/N=C/c1cccnc1Sc1ccccc1 ZINC000013144803 181825501 /nfs/dbraw/zinc/82/55/01/181825501.db2.gz ZYCVBIWMCZHAQF-NTEUORMPSA-N 0 0 230.292 3.041 50 30 BGEARN Clc1cccc(/C=N/c2ccncc2)c1 ZINC000013208153 384349592 /nfs/dbraw/zinc/34/95/92/384349592.db2.gz ZBPSQJBPZWIKKJ-OQLLNIDSSA-N 0 0 216.671 3.486 50 30 BGEARN N#Cc1c(F)cccc1Sc1ccccn1 ZINC000013227943 181077184 /nfs/dbraw/zinc/07/71/84/181077184.db2.gz AKYNEJFEYYFJGU-UHFFFAOYSA-N 0 0 230.267 3.244 50 30 BGEARN Clc1ccc(/C=N/Cc2cccnc2)cc1 ZINC000013234594 342864969 /nfs/dbraw/zinc/86/49/69/342864969.db2.gz IXJFEZQFFNNUAX-LZYBPNLTSA-N 0 0 230.698 3.354 50 30 BGEARN N#CCc1c2ccccc2[nH]c1-c1ccccn1 ZINC000013284363 181047451 /nfs/dbraw/zinc/04/74/51/181047451.db2.gz RXNGYDUNRICTEV-UHFFFAOYSA-N 0 0 233.274 3.296 50 30 BGEARN CCN1c2ccccc2S/C1=C\C(=O)C1CC1 ZINC000013301551 642836788 /nfs/dbraw/zinc/83/67/88/642836788.db2.gz FTHYPCOAZDWXMR-ZROIWOOFSA-N 0 0 245.347 3.439 50 30 BGEARN COc1ccc(C(C)=O)cc1C(=O)C=C(C)C ZINC000013306639 175068879 /nfs/dbraw/zinc/06/88/79/175068879.db2.gz ZHHUKOQYRGQWAS-UHFFFAOYSA-N 0 0 232.279 3.047 50 30 biogenic BGEARN O=C(/C=C\c1ccccc1)c1ccc(O)cc1 ZINC000013319955 384353412 /nfs/dbraw/zinc/35/34/12/384353412.db2.gz UAHGNXFYLAJDIN-WDZFZDKYSA-N 0 0 224.259 3.288 50 30 in-vitro BGEARN CC1=C[C@H]2[C@@H](CC1=O)[C@H](C)CC(=O)[C@H]2C(C)C ZINC000013381583 168126079 /nfs/dbraw/zinc/12/60/79/168126079.db2.gz CUTPLKRCZNTUMR-ZFVXVEAMSA-N 0 0 234.339 3.019 50 30 BGEARN C/C(=N\O)[C@H]1C[C@H]1c1ccc(Cl)cc1 ZINC000013394725 342866709 /nfs/dbraw/zinc/86/67/09/342866709.db2.gz PBHCUGBOUOHXDP-COCJPQGRSA-N 0 0 209.676 3.294 50 30 BGEARN COc1ccc(/N=C/c2ccccc2O)cc1 ZINC000013406325 175049926 /nfs/dbraw/zinc/04/99/26/175049926.db2.gz CLPLWYCYULVJFH-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN O=[N+]([O-])c1ccc(/N=C/c2ccccc2O)cc1 ZINC000013406344 342866908 /nfs/dbraw/zinc/86/69/08/342866908.db2.gz OEJXTWLBSDOISG-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN N#Cc1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000013406359 181114681 /nfs/dbraw/zinc/11/46/81/181114681.db2.gz XPYCJPSKQBJAMV-KHPPLWFESA-N 0 0 248.285 3.367 50 30 BGEARN O=C(C=CNCc1ccccc1)c1ccccc1 ZINC000013406376 181848675 /nfs/dbraw/zinc/84/86/75/181848675.db2.gz IVRRMSTXQCAAKY-QXMHVHEDSA-N 0 0 237.302 3.173 50 30 BGEARN Cc1coc2c1C(=O)[C@@H]1O[C@@]1(C)CC/C=C(\C)C2 ZINC000013456549 187251025 /nfs/dbraw/zinc/25/10/25/187251025.db2.gz CVIVANCKIBYAOP-WSQYCBKMSA-N 0 0 246.306 3.211 50 30 endogenous,in-man BGEARN C/C(=N\O)C(C)(C)Nc1ccc(Cl)cc1 ZINC000013465581 384357485 /nfs/dbraw/zinc/35/74/85/384357485.db2.gz HRHBPYOJWFERLH-RIYZIHGNSA-N 0 0 226.707 3.381 50 30 BGEARN NC(N=Nc1ccccc1)N=Nc1ccccc1 ZINC000013465729 642870538 /nfs/dbraw/zinc/87/05/38/642870538.db2.gz LVRUJRXTYCIIMC-FBMGVBCBSA-N 0 0 239.282 3.112 50 30 BGEARN C/C(=N\Cc1ccccc1)c1ccccc1O ZINC000013469954 187251201 /nfs/dbraw/zinc/25/12/01/187251201.db2.gz DNSDMSAATMZYNW-FOWTUZBSSA-N 0 0 225.291 3.401 50 30 BGEARN CCC(C)N=Nc1nnc(Cl)c2ccccc21 ZINC000013496720 384361782 /nfs/dbraw/zinc/36/17/82/384361782.db2.gz PMXBAFJUCVAIOS-RIYZIHGNSA-N 0 0 248.717 3.481 50 30 BGEARN CN(C)c1ccc(/N=C(/C#N)c2ccccc2)cc1 ZINC000013509704 342867335 /nfs/dbraw/zinc/86/73/35/342867335.db2.gz CGIGSJWVCYXZFH-VLGSPTGOSA-N 0 0 249.317 3.397 50 30 BGEARN CC(=O)O/N=C1\CCCC\C1=C\C(C)C ZINC000013509950 187651389 /nfs/dbraw/zinc/65/13/89/187651389.db2.gz JGHATFYVPOWVNI-STZLXFPOSA-N 0 0 209.289 3.062 50 30 BGEARN CC[C@@H](C)NC(=S)Nc1ccc(F)cc1 ZINC000013522161 346950175 /nfs/dbraw/zinc/95/01/75/346950175.db2.gz YVLNWRSSHYJPGI-MRVPVSSYSA-N 0 0 226.320 3.322 50 30 BGEARN CC[C@H](C)NC(=S)Nc1ccc(F)cc1 ZINC000013522166 171246478 /nfs/dbraw/zinc/24/64/78/171246478.db2.gz YVLNWRSSHYJPGI-QMMMGPOBSA-N 0 0 226.320 3.322 50 30 BGEARN N#Cc1sc(=S)n(C2CCCCC2)c1N ZINC000013547302 181177927 /nfs/dbraw/zinc/17/79/27/181177927.db2.gz CULAXELHGAWXGD-UHFFFAOYSA-N 0 0 239.369 3.238 50 30 BGEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1NC2 ZINC000013555644 167882273 /nfs/dbraw/zinc/88/22/73/167882273.db2.gz WCVHQFKRNJEWKD-UHFFFAOYSA-N 0 0 242.322 3.167 50 30 BGEARN CCS/C(=N/Nc1ccc(C)cc1)C(C)=O ZINC000013562402 170624986 /nfs/dbraw/zinc/62/49/86/170624986.db2.gz MZWBQTZASJYTMS-WYMLVPIESA-N 0 0 236.340 3.063 50 30 BGEARN O=C(/C=C/c1ccncc1)c1cccs1 ZINC000013602122 397931140 /nfs/dbraw/zinc/93/11/40/397931140.db2.gz ISLCBTXLQDSFPT-ONEGZZNKSA-N 0 0 215.277 3.039 50 30 BGEARN Cc1ccc(NC=CC(=O)c2ccco2)c(O)c1 ZINC000013639125 342869236 /nfs/dbraw/zinc/86/92/36/342869236.db2.gz HVQOEVKOACZOJQ-VOTSOKGWSA-N 0 0 243.262 3.102 50 30 BGEARN CC1(C)CC(=O)C=C(Nc2ccccc2)C1 ZINC000013656057 384368178 /nfs/dbraw/zinc/36/81/78/384368178.db2.gz LIHRRTOWVCDHLR-UHFFFAOYSA-N 0 0 215.296 3.372 50 30 BGEARN C=CCOc1nc(C(C)C)c2c(c1C#N)CCC2 ZINC000013687891 166425551 /nfs/dbraw/zinc/42/55/51/166425551.db2.gz FNMRKFNVOMSYSA-UHFFFAOYSA-N 0 0 242.322 3.130 50 30 BGEARN Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(N)c1 ZINC000013739297 342871125 /nfs/dbraw/zinc/87/11/25/342871125.db2.gz WKZPUKHFQXSMLK-UHFFFAOYSA-N 0 0 244.338 3.262 50 30 BGEARN CCCC/N=C/c1cc2cc(C)ccc2[nH]c1=O ZINC000013750504 342871485 /nfs/dbraw/zinc/87/14/85/342871485.db2.gz DAPLKORZWILGLI-MHWRWJLKSA-N 0 0 242.322 3.056 50 30 BGEARN Cn1c(/C=N/C2CCCCC2)nc2ccccc21 ZINC000013757106 342871644 /nfs/dbraw/zinc/87/16/44/342871644.db2.gz WOIUIWGBSPSAGF-LFIBNONCSA-N 0 0 241.338 3.325 50 30 BGEARN Clc1cccc(NC2=NCCS2)c1Cl ZINC000013835942 342872843 /nfs/dbraw/zinc/87/28/43/342872843.db2.gz JFPXDLZAOQHYPK-UHFFFAOYSA-N 0 0 247.150 3.317 50 30 BGEARN Clc1cccc(Cl)c1NC1=NCCS1 ZINC000013835953 180590065 /nfs/dbraw/zinc/59/00/65/180590065.db2.gz LVEOATNALAMZRX-UHFFFAOYSA-N 0 0 247.150 3.317 50 30 BGEARN Clc1ccc(NC2=NCCS2)cc1Cl ZINC000013835959 342872683 /nfs/dbraw/zinc/87/26/83/342872683.db2.gz SMRWBMCOWKRBSO-UHFFFAOYSA-N 0 0 247.150 3.317 50 30 BGEARN Cc1ccc2c(c1)/C(=N\c1ccccc1)C(=O)N2 ZINC000013855929 342873121 /nfs/dbraw/zinc/87/31/21/342873121.db2.gz NFMSTBWYIDCPML-UHFFFAOYSA-N 0 0 236.274 3.068 50 30 BGEARN Clc1cc(Cl)cc(NC2=NCCS2)c1 ZINC000013858488 342873175 /nfs/dbraw/zinc/87/31/75/342873175.db2.gz HXENQTNLXPSEFJ-UHFFFAOYSA-N 0 0 247.150 3.317 50 30 BGEARN CCCc1n[nH]c2c1C(=NOCC)CC(C)(C)C2 ZINC000013865275 342873202 /nfs/dbraw/zinc/87/32/02/342873202.db2.gz QFHQNBBVDSBWQI-ATVHPVEESA-N 0 0 249.358 3.075 50 30 BGEARN C[C@H]1CCCCN1C(=S)NCc1ccccc1 ZINC000013865595 177071996 /nfs/dbraw/zinc/07/19/96/177071996.db2.gz NVFZAIMPKZOPIH-LBPRGKRZSA-N 0 0 248.395 3.347 50 30 BGEARN CC(C)C/C(=N/O)c1c[nH]c2ccccc12 ZINC000013879151 343692064 /nfs/dbraw/zinc/69/20/64/343692064.db2.gz WPMVFEBZNNVVFS-SQFISAMPSA-N 0 0 216.284 3.392 50 30 BGEARN Clc1cccc(N=NC=CCc2ccco2)n1 ZINC000013897048 180591478 /nfs/dbraw/zinc/59/14/78/180591478.db2.gz ZAQJIRBBANWTLT-JIYOCYDZSA-N 0 0 247.685 3.439 50 30 BGEARN C=C(C)Cn1c2ccccc2nc1[C@H](O)CC ZINC000014094751 188224935 /nfs/dbraw/zinc/22/49/35/188224935.db2.gz NBCAXIFKBZXCMJ-CYBMUJFWSA-N 0 0 230.311 3.056 50 30 BGEARN C=C(C)Cn1c2ccccc2nc1[C@@H](O)CC ZINC000014094752 344432082 /nfs/dbraw/zinc/43/20/82/344432082.db2.gz NBCAXIFKBZXCMJ-ZDUSSCGKSA-N 0 0 230.311 3.056 50 30 BGEARN N#Cc1cccc(/C=C2/C(=O)Nc3ccccc32)c1 ZINC000014176243 181134767 /nfs/dbraw/zinc/13/47/67/181134767.db2.gz JROKKXRJUUPFQF-NTEUORMPSA-N 0 0 246.269 3.051 50 30 BGEARN N#Cc1cccc(/C=C/C(=O)c2cccc(O)c2)c1 ZINC000014179006 181134534 /nfs/dbraw/zinc/13/45/34/181134534.db2.gz UMGRFDAQRPQSJU-BQYQJAHWSA-N 0 0 249.269 3.160 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2cccc(C#N)c2)o1 ZINC000014180188 178368977 /nfs/dbraw/zinc/36/89/77/178368977.db2.gz RWMYOWVXWGCNRW-VOTSOKGWSA-N 0 0 237.258 3.356 50 30 BGEARN COc1cccc(/C=C/C(=O)c2ccc(C)o2)c1 ZINC000014201514 175241081 /nfs/dbraw/zinc/24/10/81/175241081.db2.gz FKHKBUYCDPAHCI-BQYQJAHWSA-N 0 0 242.274 3.493 50 30 BGEARN N#Cc1ccc(Nc2ccc3c(c2)CCC3)nc1 ZINC000014211203 181126908 /nfs/dbraw/zinc/12/69/08/181126908.db2.gz PCZHVJZXYHTARY-UHFFFAOYSA-N 0 0 235.290 3.186 50 30 BGEARN O=C1c2ccc(O)cc2O/C1=C/c1ccsc1 ZINC000014233519 362845424 /nfs/dbraw/zinc/84/54/24/362845424.db2.gz GBTOYPPMCOUUQO-LFYBBSHMSA-N 0 0 244.271 3.070 50 30 BGEARN N#CCSc1nccn1-c1cccc(Cl)c1 ZINC000014281270 188167528 /nfs/dbraw/zinc/16/75/28/188167528.db2.gz PTLIHWUMGLJUMR-UHFFFAOYSA-N 0 0 249.726 3.141 50 30 BGEARN C/C(=N/O)c1ccc(OCc2ccccc2)cc1 ZINC000014442473 259305736 /nfs/dbraw/zinc/30/57/36/259305736.db2.gz UAUVFOCINGKZOL-VBKFSLOCSA-N 0 0 241.290 3.464 50 30 BGEARN O=C1c2ccccc2O/C1=C\c1ccccc1O ZINC000014443221 362884600 /nfs/dbraw/zinc/88/46/00/362884600.db2.gz TVCLXWLVYCIOMW-ZROIWOOFSA-N 0 0 238.242 3.008 50 30 BGEARN C=C(C)[C@@H]1CC[C@@]2(C)CC(=O)C=C(C)[C@@]2(O)C1 ZINC000014452355 385020877 /nfs/dbraw/zinc/02/08/77/385020877.db2.gz WDFLKCAWQQMJCA-SNPRPXQTSA-N 0 0 234.339 3.019 50 30 endogenous,in-man BGEARN C=CCc1ccc(OC(=O)CC(C)C)c(OC)c1 ZINC000014589803 188081838 /nfs/dbraw/zinc/08/18/38/188081838.db2.gz PLUVLWUSXQCTNH-UHFFFAOYSA-N 0 0 248.322 3.375 50 30 endogenous,in-man BGEARN C=C(C)C(=O)OC12CC3CC(CC(C3)C1)C2 ZINC000014593005 188585929 /nfs/dbraw/zinc/58/59/29/188585929.db2.gz MZVABYGYVXBZDP-UHFFFAOYSA-N 0 0 220.312 3.075 50 30 BGEARN COc1ccc2cc([C@@H](C)C#N)ccc2c1 ZINC000014612375 175224663 /nfs/dbraw/zinc/22/46/63/175224663.db2.gz QAILMFURFUYAJA-JTQLQIEISA-N 0 0 211.264 3.475 50 30 BGEARN COc1ccc2cc([C@H](C)C#N)ccc2c1 ZINC000014612376 175224954 /nfs/dbraw/zinc/22/49/54/175224954.db2.gz QAILMFURFUYAJA-SNVBAGLBSA-N 0 0 211.264 3.475 50 30 BGEARN C=CCc1ccc(O)c(-c2cc(O)ccc2O)c1 ZINC000014680206 344587354 /nfs/dbraw/zinc/58/73/54/344587354.db2.gz KIQCVMGDSBIIGW-UHFFFAOYSA-N 0 0 242.274 3.199 50 30 biogenic,in-vitro BGEARN Cc1ccc2nc(C)cc(SCC#N)c2c1 ZINC000014807775 342887682 /nfs/dbraw/zinc/88/76/82/342887682.db2.gz CJUVUSUHMYIGND-UHFFFAOYSA-N 0 0 228.320 3.467 50 30 BGEARN N#Cc1cccc(NC2CCCCC2)c1 ZINC000014972138 188106081 /nfs/dbraw/zinc/10/60/81/188106081.db2.gz XIHWAWBICWAQHQ-UHFFFAOYSA-N 0 0 200.285 3.303 50 30 BGEARN COc1ccccc1N[C@@H](C#N)c1cccs1 ZINC000015019451 175338762 /nfs/dbraw/zinc/33/87/62/175338762.db2.gz FBJPTUSRPDRHRZ-NSHDSACASA-N 0 0 244.319 3.433 50 30 BGEARN COc1ccccc1N[C@H](C#N)c1cccs1 ZINC000015019452 175338477 /nfs/dbraw/zinc/33/84/77/175338477.db2.gz FBJPTUSRPDRHRZ-LLVKDONJSA-N 0 0 244.319 3.433 50 30 BGEARN C=C(Br)CCCCCC#N ZINC000015020296 517314693 /nfs/dbraw/zinc/31/46/93/517314693.db2.gz RAOTZJOKEGDJAV-UHFFFAOYSA-N 0 0 202.095 3.369 50 30 BGEARN C=C(Br)Cc1ccc(OC)c(C)c1 ZINC000015020338 386567283 /nfs/dbraw/zinc/56/72/83/386567283.db2.gz UIIOPBQLGFLCGK-UHFFFAOYSA-N 0 0 241.128 3.455 50 30 BGEARN CCSc1nc(-c2ccncc2)ccc1C#N ZINC000015082404 350895694 /nfs/dbraw/zinc/89/56/94/350895694.db2.gz SZGXVORYENSYOW-UHFFFAOYSA-N 0 0 241.319 3.127 50 30 BGEARN N#Cc1c(Cl)nc2c(c1C#N)CCCCCC2 ZINC000015107892 181074144 /nfs/dbraw/zinc/07/41/44/181074144.db2.gz QYEVVWLUBLOJES-UHFFFAOYSA-N 0 0 245.713 3.137 50 30 BGEARN C=C(C)c1cc2cc(OC)c(OC)cc2o1 ZINC000015119312 347084149 /nfs/dbraw/zinc/08/41/49/347084149.db2.gz QKZBZZKLSFFYAH-UHFFFAOYSA-N 0 0 218.252 3.483 50 30 biogenic,in-vitro BGEARN C=C1C(=O)O[C@H]2C[C@]3(C)CCC[C@@H](C)C3=C[C@@H]12 ZINC000015207393 386569883 /nfs/dbraw/zinc/56/98/83/386569883.db2.gz PXOYOCNNSUAQNS-XECBFPEOSA-N 0 0 232.323 3.241 50 30 endogenous,in-man BGEARN Cc1ccc(C(=NCc2ccccc2)NC#N)cc1 ZINC000015356995 178350604 /nfs/dbraw/zinc/35/06/04/178350604.db2.gz XNRBSABIAYEWDN-UHFFFAOYSA-N 0 0 249.317 3.013 50 30 BGEARN C=C(Br)Cc1ccc(OC)c(F)c1 ZINC000015441282 355877453 /nfs/dbraw/zinc/87/74/53/355877453.db2.gz MBXPBAKQMGYZFM-UHFFFAOYSA-N 0 0 245.091 3.285 50 30 BGEARN C=C(Br)Cc1cccc(OC)c1 ZINC000015441284 188052539 /nfs/dbraw/zinc/05/25/39/188052539.db2.gz JXWQQCVVQYUIFK-UHFFFAOYSA-N 0 0 227.101 3.146 50 30 BGEARN C=C(Br)Cc1ccc(OC)cc1 ZINC000015441286 355877333 /nfs/dbraw/zinc/87/73/33/355877333.db2.gz UTFNFJGDWNXZAW-UHFFFAOYSA-N 0 0 227.101 3.146 50 30 BGEARN C=CCNC(=O)c1sccc1-c1ccccc1 ZINC000015512196 166394923 /nfs/dbraw/zinc/39/49/23/166394923.db2.gz RAEVUNGPSYSCPH-UHFFFAOYSA-N 0 0 243.331 3.331 50 30 BGEARN Cc1cc(F)ccc1NC(=O)C1(C#N)CCCC1 ZINC000015517010 178088292 /nfs/dbraw/zinc/08/82/92/178088292.db2.gz BQXDRBRZGXYDJZ-UHFFFAOYSA-N 0 0 246.285 3.157 50 30 BGEARN N#Cc1ccc(NC(=O)C2CCCC2)cc1Cl ZINC000015540169 181117385 /nfs/dbraw/zinc/11/73/85/181117385.db2.gz VRHUEWBSEBWVBL-UHFFFAOYSA-N 0 0 248.713 3.340 50 30 BGEARN N#Cc1ccc(NC(=O)CC2CCCC2)cc1 ZINC000015540268 181117301 /nfs/dbraw/zinc/11/73/01/181117301.db2.gz LTOVIXLGCKJPNB-UHFFFAOYSA-N 0 0 228.295 3.077 50 30 BGEARN C#Cc1cccc(NC(=O)C2CCCCC2)c1 ZINC000015545014 342897795 /nfs/dbraw/zinc/89/77/95/342897795.db2.gz APHRQLRGQOPRJA-UHFFFAOYSA-N 0 0 227.307 3.187 50 30 BGEARN COc1cccc(CNc2ccccc2C#N)c1 ZINC000015566151 175268502 /nfs/dbraw/zinc/26/85/02/175268502.db2.gz JLRZCCDRJRXJNL-UHFFFAOYSA-N 0 0 238.290 3.179 50 30 BGEARN C#Cc1cccc(NC(=O)c2cccc(C)c2)c1 ZINC000015584554 386098996 /nfs/dbraw/zinc/09/89/96/386098996.db2.gz AGDCGNUUNHQDOD-UHFFFAOYSA-N 0 0 235.286 3.229 50 30 BGEARN COc1ccccc1CNc1ccccc1C#N ZINC000015589965 175330978 /nfs/dbraw/zinc/33/09/78/175330978.db2.gz QBQBTDKSNCOIAC-UHFFFAOYSA-N 0 0 238.290 3.179 50 30 BGEARN CC(=NNc1ccccc1)c1ccccc1O ZINC000015635798 342899041 /nfs/dbraw/zinc/89/90/41/342899041.db2.gz VPJDCAQEVSDRFN-RVDMUPIBSA-N 0 0 226.279 3.228 50 30 BGEARN O=C(/C=C/c1ccco1)c1ccc([N+](=O)[O-])cc1 ZINC000015767960 384442216 /nfs/dbraw/zinc/44/22/16/384442216.db2.gz IHVZZXXTLZVZKT-BQYQJAHWSA-N 0 0 243.218 3.084 50 30 BGEARN Cc1ccccc1/N=C1\c2ccccc2NC1=O ZINC000015773548 179244331 /nfs/dbraw/zinc/24/43/31/179244331.db2.gz WEYMDCYCTNHOIQ-UHFFFAOYSA-N 0 0 236.274 3.068 50 30 BGEARN Cc1cccc(/N=C2\c3ccccc3NC2=O)c1 ZINC000015773550 188106371 /nfs/dbraw/zinc/10/63/71/188106371.db2.gz GRSXDGMHXFMYDY-UHFFFAOYSA-N 0 0 236.274 3.068 50 30 BGEARN C=CCn1c(C)nc2cc(C)c(C)cc21 ZINC000015831918 262713104 /nfs/dbraw/zinc/71/31/04/262713104.db2.gz CRHSRGSRWHMNJF-UHFFFAOYSA-N 0 0 200.285 3.148 50 30 BGEARN CN(/C=C1\CCCCC1=O)C1CCCCC1 ZINC000015906248 172292516 /nfs/dbraw/zinc/29/25/16/172292516.db2.gz ZQGHRTLYKSXRHC-VAWYXSNFSA-N 0 0 221.344 3.278 50 30 BGEARN C/C(=N\O)c1sc(-c2ccccc2)nc1C ZINC000015923812 386899089 /nfs/dbraw/zinc/89/90/89/386899089.db2.gz MQISPQROQJHEJE-NTEUORMPSA-N 0 0 232.308 3.317 50 30 BGEARN C=CCOc1ccc2ccccc2c1/C=N/O ZINC000015923885 262713204 /nfs/dbraw/zinc/71/32/04/262713204.db2.gz ZWZMXMHJPULWOB-XNTDXEJSSA-N 0 0 227.263 3.213 50 30 BGEARN O/N=C/C1=C(Cl)c2ccccc2CC1 ZINC000015924204 181826171 /nfs/dbraw/zinc/82/61/71/181826171.db2.gz UYDVSRSVBRFNCK-NTUHNPAUSA-N 0 0 207.660 3.043 50 30 BGEARN CC(=O)C(=NNc1ccccc1)c1ccccc1 ZINC000015938372 397957508 /nfs/dbraw/zinc/95/75/08/397957508.db2.gz JYTCWOBSHCAHAQ-BMRADRMJSA-N 0 0 238.290 3.092 50 30 BGEARN Cc1ccc(Sc2ncccc2/C=N/O)cc1 ZINC000015987530 387021344 /nfs/dbraw/zinc/02/13/44/387021344.db2.gz FIOKAAQADGLOJY-OQLLNIDSSA-N 0 0 244.319 3.349 50 30 BGEARN N#CCC(=O)c1ccc(Cl)cc1Cl ZINC000016124860 342906473 /nfs/dbraw/zinc/90/64/73/342906473.db2.gz AKSMJAXTUMPWCX-UHFFFAOYSA-N 0 0 214.051 3.090 50 30 BGEARN O=C(/C=C/c1ccccc1O)c1ccc(F)cc1 ZINC000016125547 384452360 /nfs/dbraw/zinc/45/23/60/384452360.db2.gz XIPWKLRFTVMIGM-JXMROGBWSA-N 0 0 242.249 3.427 50 30 BGEARN CCCCc1noc2c1/C(=N\O)CC(C)(C)C2 ZINC000016134143 642963809 /nfs/dbraw/zinc/96/38/09/642963809.db2.gz JQMOCCPPHIDJQZ-UVTDQMKNSA-N 0 0 236.315 3.168 50 30 BGEARN ClC1(Cl)[C@@]23CC=CC[C@@]12C[C@@H]1O[C@@H]1C3 ZINC000016137591 342906917 /nfs/dbraw/zinc/90/69/17/342906917.db2.gz ZNMPIKYJPNQSHC-YNFQOJQRSA-N 0 0 231.122 3.058 50 30 BGEARN ClC1(Cl)[C@@]23CC=CC[C@@]12C[C@H]1O[C@H]1C3 ZINC000016137593 342906939 /nfs/dbraw/zinc/90/69/39/342906939.db2.gz ZNMPIKYJPNQSHC-FIRGSJFUSA-N 0 0 231.122 3.058 50 30 BGEARN CC(C)N=Nc1cc(Cl)ccc1[N+](=O)[O-] ZINC000016138682 384452143 /nfs/dbraw/zinc/45/21/43/384452143.db2.gz HYFLFPSYLFSOJY-UHFFFAOYSA-N 0 0 227.651 3.056 50 30 BGEARN N#Cc1c(F)cccc1OCc1ccccc1 ZINC000016159634 181077694 /nfs/dbraw/zinc/07/76/94/181077694.db2.gz ITKHCBLEEGSDOF-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN C=C(Cl)Cc1ccc(OC)c(F)c1 ZINC000016159689 355886046 /nfs/dbraw/zinc/88/60/46/355886046.db2.gz FXJQBEAMSCXWBQ-UHFFFAOYSA-N 0 0 200.640 3.129 50 30 BGEARN CC(=O)Nc1ccc(SCCCC#N)cc1 ZINC000016248521 342908584 /nfs/dbraw/zinc/90/85/84/342908584.db2.gz WOMHUJKUWREHKF-UHFFFAOYSA-N 0 0 234.324 3.041 50 30 BGEARN N#Cc1ccc(NC(=O)c2ccoc2)cc1Cl ZINC000016260947 181119435 /nfs/dbraw/zinc/11/94/35/181119435.db2.gz OQPYCESXOYXJHB-UHFFFAOYSA-N 0 0 246.653 3.057 50 30 BGEARN Cc1ccc(COc2ccccc2/C=N/O)cc1 ZINC000016292480 356938535 /nfs/dbraw/zinc/93/85/35/356938535.db2.gz GFSMCJICWAILQW-MHWRWJLKSA-N 0 0 241.290 3.382 50 30 BGEARN CN(/N=C\C=C\c1ccccc1)c1ccccn1 ZINC000016310509 172292775 /nfs/dbraw/zinc/29/27/75/172292775.db2.gz MKVZMUNSEWQWKC-DESBJYGPSA-N 0 0 237.306 3.217 50 30 BGEARN Fc1ccc(OCCCCCS)cc1 ZINC000016310857 642965919 /nfs/dbraw/zinc/96/59/19/642965919.db2.gz ZDRMJMCMBDSJPD-UHFFFAOYSA-N 0 0 214.305 3.305 50 30 BGEARN CC(C)(C)C(=O)C=CNc1ccc(F)cc1 ZINC000016322662 384455131 /nfs/dbraw/zinc/45/51/31/384455131.db2.gz LGZIHYQANMUSCW-CMDGGOBGSA-N 0 0 221.275 3.367 50 30 BGEARN CC(C)(C)C(=O)C=CNc1ccc([N+](=O)[O-])cc1 ZINC000016322664 342909686 /nfs/dbraw/zinc/90/96/86/342909686.db2.gz JZHOJMVHLXHTNI-CMDGGOBGSA-N 0 0 248.282 3.136 50 30 BGEARN N#Cc1ccccc1CN1CCc2ccccc2C1 ZINC000016332781 181144958 /nfs/dbraw/zinc/14/49/58/181144958.db2.gz FDYDUQCDIYRVKZ-UHFFFAOYSA-N 0 0 248.329 3.117 50 30 BGEARN N#Cc1cccc(OCc2cccc(F)c2)c1 ZINC000016399144 181143021 /nfs/dbraw/zinc/14/30/21/181143021.db2.gz PIBMHLXEOSARLZ-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN N#Cc1ccccc1OCc1cccc(F)c1 ZINC000016449175 181150014 /nfs/dbraw/zinc/15/00/14/181150014.db2.gz NLVZKTRDEPCKHG-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN Cc1coc(C)c1C(=O)Nc1ccccc1C#N ZINC000016576923 359341223 /nfs/dbraw/zinc/34/12/23/359341223.db2.gz POPRGLYDZZDREU-UHFFFAOYSA-N 0 0 240.262 3.020 50 30 BGEARN Cc1ccc(Oc2nc(C)ccc2C#N)cc1 ZINC000016578432 411225779 /nfs/dbraw/zinc/22/57/79/411225779.db2.gz VVYBAYIORQVQSP-UHFFFAOYSA-N 0 0 224.263 3.362 50 30 BGEARN C=CCN(CC=C)C(=O)c1cc(C)cc(C)c1 ZINC000016603023 166333284 /nfs/dbraw/zinc/33/32/84/166333284.db2.gz LWZXSGISZDJAAV-UHFFFAOYSA-N 0 0 229.323 3.118 50 30 BGEARN C=CCN(CC=C)C(=O)c1ccc(Cl)s1 ZINC000016603195 166332155 /nfs/dbraw/zinc/33/21/55/166332155.db2.gz XEQDOVLJQNYOPV-UHFFFAOYSA-N 0 0 241.743 3.216 50 30 BGEARN C=CCN(CC=C)C(=O)c1ccc(CC)s1 ZINC000016603276 166332128 /nfs/dbraw/zinc/33/21/28/166332128.db2.gz HWRPTSGGMHPTMZ-UHFFFAOYSA-N 0 0 235.352 3.125 50 30 BGEARN C=CCN(CC=C)C(=O)c1csc(CC)c1 ZINC000016603931 166332320 /nfs/dbraw/zinc/33/23/20/166332320.db2.gz QDZNHZXJMPXZAO-UHFFFAOYSA-N 0 0 235.352 3.125 50 30 BGEARN C=CCN(CC=C)C(=O)c1csc(C)c1C ZINC000016604426 166332461 /nfs/dbraw/zinc/33/24/61/166332461.db2.gz CTZVWEBBOOPJFN-UHFFFAOYSA-N 0 0 235.352 3.179 50 30 BGEARN CCOc1ccc(NC=C2CCCC2=O)cc1 ZINC000016691669 342914406 /nfs/dbraw/zinc/91/44/06/342914406.db2.gz RRISYFXMYMMVHE-KHPPLWFESA-N 0 0 231.295 3.134 50 30 BGEARN N#Cc1cnc2cc(F)cc(F)c2c1Cl ZINC000016697528 387376687 /nfs/dbraw/zinc/37/66/87/387376687.db2.gz OUYCZKIKRRLOFH-UHFFFAOYSA-N 0 0 224.597 3.038 50 30 BGEARN Cc1cc2ncc(C#N)c(Cl)c2cc1C ZINC000016697530 178304114 /nfs/dbraw/zinc/30/41/14/178304114.db2.gz HIFHCXDNISNCMS-UHFFFAOYSA-N 0 0 216.671 3.377 50 30 BGEARN Cc1cc(C)c2ncc(C#N)c(Cl)c2c1 ZINC000016697592 409660814 /nfs/dbraw/zinc/66/08/14/409660814.db2.gz FTZUDIXIHZJVPM-UHFFFAOYSA-N 0 0 216.671 3.377 50 30 BGEARN N#Cc1cnc2c(F)ccc(F)c2c1Cl ZINC000016697600 388354145 /nfs/dbraw/zinc/35/41/45/388354145.db2.gz SAOAHJVPSRSWBU-UHFFFAOYSA-N 0 0 224.597 3.038 50 30 BGEARN Cc1cccc2c(Cl)c(C#N)cnc12 ZINC000016697604 179210147 /nfs/dbraw/zinc/21/01/47/179210147.db2.gz OKDNVIMPGYPSIH-UHFFFAOYSA-N 0 0 202.644 3.068 50 30 BGEARN N#Cc1cnc2c(F)cc(F)cc2c1Cl ZINC000016697611 388354432 /nfs/dbraw/zinc/35/44/32/388354432.db2.gz YBMVDEBNHCJNPP-UHFFFAOYSA-N 0 0 224.597 3.038 50 30 BGEARN N#Cc1cnc2ccc(Cl)cc2c1Cl ZINC000016697819 388354503 /nfs/dbraw/zinc/35/45/03/388354503.db2.gz JTWDDTWMLBDQNM-UHFFFAOYSA-N 0 0 223.062 3.413 50 30 BGEARN N#Cc1cnc2cc(Cl)ccc2c1Cl ZINC000016697825 362907996 /nfs/dbraw/zinc/90/79/96/362907996.db2.gz CBNKHDBGAQNSTN-UHFFFAOYSA-N 0 0 223.062 3.413 50 30 BGEARN CC(N=Nc1nc2ccccc2[nH]1)C(C)(C)C ZINC000016711626 187587830 /nfs/dbraw/zinc/58/78/30/187587830.db2.gz VARAXLWGKKJTJS-CXUHLZMHSA-N 0 0 230.315 3.397 50 30 BGEARN S=C(NNc1ccccc1)Nc1ccccc1 ZINC000016739904 188107011 /nfs/dbraw/zinc/10/70/11/188107011.db2.gz VGIVYSWGHVFQRP-UHFFFAOYSA-N 0 0 243.335 3.411 50 30 BGEARN Cc1ccsc1/C=N/Cc1ccco1 ZINC000016806544 179533904 /nfs/dbraw/zinc/53/39/04/179533904.db2.gz ILBDHHKSHDKVNX-XYOKQWHBSA-N 0 0 205.282 3.269 50 30 BGEARN O=C(/C=C\c1ccco1)c1ccc(F)cc1 ZINC000016923779 384474078 /nfs/dbraw/zinc/47/40/78/384474078.db2.gz BGWADTFLQQUACM-FPLPWBNLSA-N 0 0 216.211 3.315 50 30 BGEARN O/N=C(\Cc1ccccc1)c1ccccc1 ZINC000016952412 384477229 /nfs/dbraw/zinc/47/72/29/384477229.db2.gz PWCUVRROUAKTLL-CCEZHUSRSA-N 0 0 211.264 3.108 50 30 in-vitro BGEARN Nc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000016971171 342918184 /nfs/dbraw/zinc/91/81/84/342918184.db2.gz HHVJZBJZYSXOBE-BQYQJAHWSA-N 0 0 229.304 3.226 50 30 BGEARN Nc1ccc(C(=O)/C=C/c2ccsc2)cc1 ZINC000016971177 342918111 /nfs/dbraw/zinc/91/81/11/342918111.db2.gz MQQJSZNYLAINDW-LZCJLJQNSA-N 0 0 229.304 3.226 50 30 BGEARN N#CCC(=O)N(c1ccccc1)c1ccccc1 ZINC000016971877 181033374 /nfs/dbraw/zinc/03/33/74/181033374.db2.gz IXMYGQGJFBVKNW-UHFFFAOYSA-N 0 0 236.274 3.265 50 30 BGEARN Cc1ccccc1/C=C/C(=O)c1ccc(N)cc1 ZINC000016972009 188280921 /nfs/dbraw/zinc/28/09/21/188280921.db2.gz DZXTWWKDDAWCNR-DHZHZOJOSA-N 0 0 237.302 3.473 50 30 BGEARN Cc1cccc(/C=C/C(=O)c2ccc(N)cc2)c1 ZINC000016972016 179002995 /nfs/dbraw/zinc/00/29/95/179002995.db2.gz NCWVAIXVAYKEKY-BJMVGYQFSA-N 0 0 237.302 3.473 50 30 BGEARN Cc1ccc(/C=C/C(=O)c2ccc(N)cc2)cc1 ZINC000016972023 178355035 /nfs/dbraw/zinc/35/50/35/178355035.db2.gz KBRLAQKXYNXIGJ-IZZDOVSWSA-N 0 0 237.302 3.473 50 30 BGEARN Nc1ccc(C(=O)/C=C/c2ccccc2F)cc1 ZINC000016972504 342918450 /nfs/dbraw/zinc/91/84/50/342918450.db2.gz UFVWBNWWSIZUEH-JXMROGBWSA-N 0 0 241.265 3.304 50 30 BGEARN CC(=O)C=C(C)Nc1cccc(Cl)c1 ZINC000016975470 187934084 /nfs/dbraw/zinc/93/40/84/187934084.db2.gz LCYYMBIZPBZYTN-VURMDHGXSA-N 0 0 209.676 3.245 50 30 BGEARN N#CCc1ccc(OC2CCCC2)cc1 ZINC000017043732 187415970 /nfs/dbraw/zinc/41/59/70/187415970.db2.gz OTSUPDZCBFEDDK-UHFFFAOYSA-N 0 0 201.269 3.074 50 30 BGEARN Cc1cc(C)nc(/N=C/c2ccccc2O)c1 ZINC000017063035 342920143 /nfs/dbraw/zinc/92/01/43/342920143.db2.gz MVOXRRKXSRYNDU-OQLLNIDSSA-N 0 0 226.279 3.155 50 30 BGEARN CC(C)(C)C(=O)/C=C\c1ccc(C#N)cc1 ZINC000017197573 411182771 /nfs/dbraw/zinc/18/27/71/411182771.db2.gz SYZNQPDJXCLKBG-HJWRWDBZSA-N 0 0 213.280 3.187 50 30 BGEARN CC(C)(C)C(=O)/C=C\c1ccc([N+](=O)[O-])cc1 ZINC000017197576 342922187 /nfs/dbraw/zinc/92/21/87/342922187.db2.gz UILQQNPNRHEZAP-TWGQIWQCSA-N 0 0 233.267 3.223 50 30 BGEARN CC1=NOC(=O)/C1=C\c1cccc2ccccc12 ZINC000017197818 168137037 /nfs/dbraw/zinc/13/70/37/168137037.db2.gz JTAYVQUQWUDFTE-ZROIWOOFSA-N 0 0 237.258 3.156 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2ccco2)cc1 ZINC000017210654 178370129 /nfs/dbraw/zinc/37/01/29/178370129.db2.gz OHUPSIYNIKCTNE-HJWRWDBZSA-N 0 0 212.248 3.484 50 30 BGEARN CC(C)NC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000017241878 167095461 /nfs/dbraw/zinc/09/54/61/167095461.db2.gz KDLWBWCNVNESPU-ZDUSSCGKSA-N 0 0 229.323 3.015 50 30 BGEARN CC(C)NC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000017241881 167095922 /nfs/dbraw/zinc/09/59/22/167095922.db2.gz KDLWBWCNVNESPU-CYBMUJFWSA-N 0 0 229.323 3.015 50 30 BGEARN CC/C(=N\O)C12CC3CC(CC(C3)C1)C2 ZINC000017242220 384486103 /nfs/dbraw/zinc/48/61/03/384486103.db2.gz LLFZJPRDIIBXIQ-WYMLVPIESA-N 0 0 207.317 3.443 50 30 BGEARN C[C@H](C#N)C(O)(c1ccccc1)c1ccccc1 ZINC000017299554 343394958 /nfs/dbraw/zinc/39/49/58/343394958.db2.gz NVXKKAKSNWELHS-CYBMUJFWSA-N 0 0 237.302 3.082 50 30 BGEARN C[C@H](CS)[C@H]1CC[C@@H](C)[C@@H](S)C1 ZINC000017311218 342923289 /nfs/dbraw/zinc/92/32/89/342923289.db2.gz SUNXFMPZAFGPFW-IMSYWVGJSA-N 0 0 204.404 3.287 50 30 BGEARN COc1ccc(C(=O)/C=C\c2ccco2)cc1 ZINC000017313939 175053147 /nfs/dbraw/zinc/05/31/47/175053147.db2.gz BHFGGNLNMIPQQY-HJWRWDBZSA-N 0 0 228.247 3.184 50 30 BGEARN O=C(/C=C\c1ccccc1)c1cccc(O)c1 ZINC000017314466 384485518 /nfs/dbraw/zinc/48/55/18/384485518.db2.gz PACTXFWSVIDIEX-KTKRTIGZSA-N 0 0 224.259 3.288 50 30 BGEARN C[C@@H](O)C/C=N/c1cccc2ccccc21 ZINC000017326600 356368048 /nfs/dbraw/zinc/36/80/48/356368048.db2.gz AHTUGIHOEPIEAY-HGLKBHAMSA-N 0 0 213.280 3.313 50 30 BGEARN C[C@H](O)C/C=N/c1cccc2ccccc21 ZINC000017326602 176946960 /nfs/dbraw/zinc/94/69/60/176946960.db2.gz AHTUGIHOEPIEAY-KBVGCWLLSA-N 0 0 213.280 3.313 50 30 BGEARN COc1ccc(/C=N/c2ccccc2)c(OC)c1 ZINC000017378418 175049297 /nfs/dbraw/zinc/04/92/97/175049297.db2.gz DUGFMSCFQCJGBY-LFIBNONCSA-N 0 0 241.290 3.454 50 30 BGEARN COc1ccc(OC)c(/C=N/c2ccccc2)c1 ZINC000017378422 175164203 /nfs/dbraw/zinc/16/42/03/175164203.db2.gz RQHVOBHEIHXBLT-LFIBNONCSA-N 0 0 241.290 3.454 50 30 BGEARN C/C(=N\O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000017421968 187252035 /nfs/dbraw/zinc/25/20/35/187252035.db2.gz APZPUDOAVIELNU-MHWRWJLKSA-N 0 0 223.275 3.456 50 30 BGEARN CC(=O)c1ccc(N=Cc2ccccc2O)cc1 ZINC000017429022 188001618 /nfs/dbraw/zinc/00/16/18/188001618.db2.gz NMHNMJLIXGLSFY-MHWRWJLKSA-N 0 0 239.274 3.345 50 30 BGEARN CCON=C1c2cc(C(C)C)ccc2NC1=O ZINC000017696025 388531154 /nfs/dbraw/zinc/53/11/54/388531154.db2.gz HFBZUTLMHVTMSK-UHFFFAOYSA-N 0 0 232.283 3.152 50 30 BGEARN Oc1ccccc1/C=N\c1cc(F)cc(F)c1 ZINC000017701089 183300032 /nfs/dbraw/zinc/30/00/32/183300032.db2.gz ILAVWIXWPTVLDS-PXNMLYILSA-N 0 0 233.217 3.421 50 30 BGEARN O/N=C1\CCCc2ccc3ccccc3c21 ZINC000017729027 384491781 /nfs/dbraw/zinc/49/17/81/384491781.db2.gz SDIRBBSTNSKHQL-FYWRMAATSA-N 0 0 211.264 3.354 50 30 BGEARN Cc1cc(C)cc(NC2=NCCCS2)c1 ZINC000017744482 388590179 /nfs/dbraw/zinc/59/01/79/388590179.db2.gz PJPNWCRUSAIFLW-UHFFFAOYSA-N 0 0 220.341 3.017 50 30 BGEARN Cc1ccc(/N=C/c2ccc3c(c2)OCO3)cc1 ZINC000017779303 178359391 /nfs/dbraw/zinc/35/93/91/178359391.db2.gz QXQWZMAEJYCEIG-CXUHLZMHSA-N 0 0 239.274 3.474 50 30 BGEARN CC[C@@H](C)NC(=S)Nc1ccccc1 ZINC000017820077 342928145 /nfs/dbraw/zinc/92/81/45/342928145.db2.gz WWIODCQAOPIKHL-SECBINFHSA-N 0 0 208.330 3.183 50 30 BGEARN C[C@@H](/N=C/c1cccc(O)c1O)c1ccccc1 ZINC000017835562 342928443 /nfs/dbraw/zinc/92/84/43/342928443.db2.gz OMHHMEACXZKMLK-HPUUJOOBSA-N 0 0 241.290 3.278 50 30 BGEARN Cc1cccc(NC=C2CCCCC2=O)c1 ZINC000017837220 179120893 /nfs/dbraw/zinc/12/08/93/179120893.db2.gz JBGUVHNEILPBOS-BENRWUELSA-N 0 0 215.296 3.434 50 30 BGEARN C[C@H]1CCC/C(=C\c2ccccc2)C1=O ZINC000017859969 177069577 /nfs/dbraw/zinc/06/95/77/177069577.db2.gz OOXAOPCNIYOINQ-CDDSVFCYSA-N 0 0 200.281 3.459 50 30 BGEARN C(=N/c1nc2ccccc2[nH]1)\c1cccs1 ZINC000017861436 166229894 /nfs/dbraw/zinc/22/98/94/166229894.db2.gz LBYHYFUUKWJWTM-MDWZMJQESA-N 0 0 227.292 3.375 50 30 BGEARN O=C(NCc1ccccc1)NC1CCCCC1 ZINC000017877861 384494650 /nfs/dbraw/zinc/49/46/50/384494650.db2.gz OOAFBZIRZNUNQV-UHFFFAOYSA-N 0 0 232.327 3.023 50 30 BGEARN Cc1cn2cc(-c3ccccc3)c(C#N)c2nc1C ZINC000017903270 384506416 /nfs/dbraw/zinc/50/64/16/384506416.db2.gz HQGYWDQYLLXSOB-UHFFFAOYSA-N 0 0 247.301 3.490 50 30 BGEARN Cc1ccc(O)c(NC=C2CCC[C@@H](C)C2=O)c1 ZINC000017918244 187934545 /nfs/dbraw/zinc/93/45/45/187934545.db2.gz NUYAXTQSGPHRCQ-ZGSOTFDTSA-N 0 0 245.322 3.386 50 30 BGEARN CN(C)c1ccc(NC=C2CCCCC2=O)cc1 ZINC000017952446 342929970 /nfs/dbraw/zinc/92/99/70/342929970.db2.gz HZVVPQZTJZONMH-QXMHVHEDSA-N 0 0 244.338 3.192 50 30 BGEARN Cc1ccccc1/N=C/c1ccc2c(c1)OCO2 ZINC000017967523 179244444 /nfs/dbraw/zinc/24/44/44/179244444.db2.gz VWZPXXBBFSLBEW-CXUHLZMHSA-N 0 0 239.274 3.474 50 30 BGEARN C(=N/Cc1ccccc1)\c1ccc2c(c1)OCO2 ZINC000018008379 166229526 /nfs/dbraw/zinc/22/95/26/166229526.db2.gz BGNGXFPSLBOGHI-MHWRWJLKSA-N 0 0 239.274 3.034 50 30 BGEARN Cc1cccc(/N=C/c2ccc3c(c2)OCO3)c1 ZINC000018032048 187416430 /nfs/dbraw/zinc/41/64/30/187416430.db2.gz HXARNHXSXDBVCE-CXUHLZMHSA-N 0 0 239.274 3.474 50 30 BGEARN O=[N+]([O-])c1cccc(/C=N/c2ccccc2O)c1 ZINC000018032398 342930640 /nfs/dbraw/zinc/93/06/40/342930640.db2.gz DMQAKUSKPGNNGO-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(O)cc2)cc1 ZINC000018036964 369379983 /nfs/dbraw/zinc/37/99/83/369379983.db2.gz SLHOVHNNONKHGF-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN CC(C)N=Nc1nnc(Cl)c2ccccc21 ZINC000018039859 188348741 /nfs/dbraw/zinc/34/87/41/188348741.db2.gz VITACOUMSONYKS-UHFFFAOYSA-N 0 0 234.690 3.091 50 30 BGEARN Cc1ccc(/C=N/c2ccc(N(C)C)cc2)o1 ZINC000018039893 384495199 /nfs/dbraw/zinc/49/51/99/384495199.db2.gz KYSKTXFRIGTWOQ-XNTDXEJSSA-N 0 0 228.295 3.405 50 30 BGEARN C(=N/c1cnc2ccccc2c1)\c1ccncc1 ZINC000018045525 166230370 /nfs/dbraw/zinc/23/03/70/166230370.db2.gz BQFWFWWQALXGLD-LICLKQGHSA-N 0 0 233.274 3.380 50 30 BGEARN O=[N+]([O-])c1cccc(/N=C/c2ccc(O)cc2)c1 ZINC000018045746 356368485 /nfs/dbraw/zinc/36/84/85/356368485.db2.gz OXFQFCDTVMAGCJ-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN CC(=O)/C=C1/N(C)c2ccc(C)cc2C1(C)C ZINC000018062171 342931159 /nfs/dbraw/zinc/93/11/59/342931159.db2.gz FRBPMCJBOQULJX-NTEUORMPSA-N 0 0 229.323 3.195 50 30 BGEARN O=[N+]([O-])c1cccc(/C=N/c2ccc(O)cc2)c1 ZINC000018066113 342931498 /nfs/dbraw/zinc/93/14/98/342931498.db2.gz RCEIEFIXHJTSKH-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN Cc1cccc(N=C2NC(=N)c3ccccc32)c1C ZINC000018066736 358020095 /nfs/dbraw/zinc/02/00/95/358020095.db2.gz ZSNJAZZYJQUFMN-UHFFFAOYSA-N 0 0 249.317 3.101 50 30 BGEARN O=[N+]([O-])c1ccc(/C=N/c2ccccc2O)cc1 ZINC000018068641 355901113 /nfs/dbraw/zinc/90/11/13/355901113.db2.gz SCALUNNCQAUIKS-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN Clc1ccc(C/N=C/c2cccnc2)cc1 ZINC000018069357 188001336 /nfs/dbraw/zinc/00/13/36/188001336.db2.gz ZRYHTJAIIDPIPJ-MHWRWJLKSA-N 0 0 230.698 3.354 50 30 BGEARN C[C@H]1CCCC(=CNc2ccc(O)cc2)C1=O ZINC000018097854 177069330 /nfs/dbraw/zinc/06/93/30/177069330.db2.gz ABSHKNJGBBLVGD-RGAIUGGKSA-N 0 0 231.295 3.077 50 30 BGEARN O=[N+]([O-])c1ccc(/N=C/c2ccc(O)cc2)cc1 ZINC000018099346 342931402 /nfs/dbraw/zinc/93/14/02/342931402.db2.gz SZMNDKBFWQUUTC-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN CCCCCC/C(=N/O)c1ccccn1 ZINC000018101187 342931353 /nfs/dbraw/zinc/93/13/53/342931353.db2.gz IMBPTFHRKCPHPX-OWBHPGMISA-N 0 0 206.289 3.230 50 30 BGEARN CCC/C(=N\O)c1c[nH]c2ccccc12 ZINC000018105769 384497805 /nfs/dbraw/zinc/49/78/05/384497805.db2.gz CXRSAJALXDIHPI-WYMLVPIESA-N 0 0 202.257 3.146 50 30 BGEARN CN(C)c1ccc(/C=N/c2ccc(O)cc2)cc1 ZINC000018105874 342931838 /nfs/dbraw/zinc/93/18/38/342931838.db2.gz CRCUEIAXNOGFFZ-LFIBNONCSA-N 0 0 240.306 3.209 50 30 BGEARN C[C@H](/N=C/c1cccc(O)c1O)c1ccccc1 ZINC000018106744 342931815 /nfs/dbraw/zinc/93/18/15/342931815.db2.gz OMHHMEACXZKMLK-YAFRSCOQSA-N 0 0 241.290 3.278 50 30 BGEARN COc1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000018116136 175138936 /nfs/dbraw/zinc/13/89/36/175138936.db2.gz CAIZYZQKHAMAAT-MDZDMXLPSA-N 0 0 233.311 3.236 50 30 BGEARN COc1ccc(/C=N/c2ccccc2)cc1OC ZINC000018119732 175048724 /nfs/dbraw/zinc/04/87/24/175048724.db2.gz KCSFGCVDFUCOIJ-LFIBNONCSA-N 0 0 241.290 3.454 50 30 BGEARN O=C1CCCCC1=CNc1ccc(F)cc1 ZINC000018119951 182725774 /nfs/dbraw/zinc/72/57/74/182725774.db2.gz RLPFNXYBJNEBRR-KTKRTIGZSA-N 0 0 219.259 3.265 50 30 BGEARN O/N=C/c1ccc(OCc2ccccc2)cc1 ZINC000018122047 384500027 /nfs/dbraw/zinc/50/00/27/384500027.db2.gz SLNVTNZIMUJWQW-XNTDXEJSSA-N 0 0 227.263 3.074 50 30 BGEARN COc1cccc(/N=C/c2ccc(O)cc2)c1 ZINC000018122160 175241284 /nfs/dbraw/zinc/24/12/84/175241284.db2.gz KGGMWVBGURKNQZ-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN CC(C)(C)C(=O)C=CNc1cccc([N+](=O)[O-])c1 ZINC000018122246 187251817 /nfs/dbraw/zinc/25/18/17/187251817.db2.gz YLTQAECLWXZKBM-BQYQJAHWSA-N 0 0 248.282 3.136 50 30 BGEARN O/N=C/c1cccc(OCc2ccc(F)cc2)c1 ZINC000018123079 384500300 /nfs/dbraw/zinc/50/03/00/384500300.db2.gz FYJSZLMYWFXQKQ-CXUHLZMHSA-N 0 0 245.253 3.213 50 30 BGEARN COc1ccccc1/N=C/c1ccccc1 ZINC000018128930 175315752 /nfs/dbraw/zinc/31/57/52/175315752.db2.gz KQNRCALZUDYSKP-RVDMUPIBSA-N 0 0 211.264 3.446 50 30 BGEARN Cc1ccccc1/N=C/c1ccccc1O ZINC000018136365 179245028 /nfs/dbraw/zinc/24/50/28/179245028.db2.gz CSHNLQILGOBKMX-XNTDXEJSSA-N 0 0 211.264 3.451 50 30 BGEARN CC(C)(C)C(=O)C=C(N)C=Cc1ccccc1 ZINC000018137004 384882759 /nfs/dbraw/zinc/88/27/59/384882759.db2.gz VCMCHYDUKRRPDD-LTCRFSFDSA-N 0 0 229.323 3.158 50 30 BGEARN Cc1cc(O)ccc1NC=CC(=O)C(C)(C)C ZINC000018143226 384500003 /nfs/dbraw/zinc/50/00/03/384500003.db2.gz KIGPVVHWCDZGBO-BQYQJAHWSA-N 0 0 233.311 3.241 50 30 BGEARN Cc1cc(O)ccc1NC=C1CCCCC1=O ZINC000018143385 384501649 /nfs/dbraw/zinc/50/16/49/384501649.db2.gz HUJCJKOCHJVEKI-LUAWRHEFSA-N 0 0 231.295 3.140 50 30 BGEARN C(=N/c1cnc2ccccc2c1)\c1cccnc1 ZINC000018143503 166229702 /nfs/dbraw/zinc/22/97/02/166229702.db2.gz VVWMGEZLUIGLMJ-LICLKQGHSA-N 0 0 233.274 3.380 50 30 BGEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000018153433 342932375 /nfs/dbraw/zinc/93/23/75/342932375.db2.gz UEWFWADWOAOYFA-OQLLNIDSSA-N 0 0 244.225 3.485 50 30 BGEARN C(=N/CC/N=C/c1cccs1)\c1cccs1 ZINC000018156091 166229622 /nfs/dbraw/zinc/22/96/22/166229622.db2.gz ONDUJQMMZMEMEF-UTLPMFLDSA-N 0 0 248.376 3.348 50 30 BGEARN Cc1ccc(O)c(NC=C2CCCCC2=O)c1 ZINC000018158364 187417420 /nfs/dbraw/zinc/41/74/20/187417420.db2.gz ZORKTWDGNLZIGF-LUAWRHEFSA-N 0 0 231.295 3.140 50 30 BGEARN CCCCC(=O)Cc1nc2ccccc2[nH]c1=O ZINC000018163212 187934586 /nfs/dbraw/zinc/93/45/86/187934586.db2.gz GORKVMQKUYXBMC-LCYFTJDESA-N 0 0 244.294 3.343 50 30 BGEARN COc1ccc(C)cc1NC=C1CCCCC1=O ZINC000018165883 175076711 /nfs/dbraw/zinc/07/67/11/175076711.db2.gz SPYXCLDZAXXLGL-BENRWUELSA-N 0 0 245.322 3.443 50 30 BGEARN COc1cc(/C=N/Cc2ccccc2)ccc1O ZINC000018169819 342932998 /nfs/dbraw/zinc/93/29/98/342932998.db2.gz XZTDMZANGPZBKV-LFIBNONCSA-N 0 0 241.290 3.020 50 30 BGEARN CSC(=NC#N)Nc1cccc(SC)c1 ZINC000018177059 385036772 /nfs/dbraw/zinc/03/67/72/385036772.db2.gz LNJXOHJXCRSTMV-UHFFFAOYSA-N 0 0 237.353 3.020 50 30 BGEARN O/N=C\c1ccc(-c2ccc(Cl)cc2)o1 ZINC000018190125 384499707 /nfs/dbraw/zinc/49/97/07/384499707.db2.gz NJFUMSDVJZXMKK-QPEQYQDCSA-N 0 0 221.643 3.408 50 30 BGEARN O=[N+]([O-])c1cccc(/C=N/c2ccccc2)c1 ZINC000018191179 356367993 /nfs/dbraw/zinc/36/79/93/356367993.db2.gz FJAUVLILDZGNSX-GXDHUFHOSA-N 0 0 226.235 3.345 50 30 BGEARN Cc1ccc(NC=C2CCCCC2=O)c(O)c1 ZINC000018192474 342933949 /nfs/dbraw/zinc/93/39/49/342933949.db2.gz CZTALJSKKKQOSU-LUAWRHEFSA-N 0 0 231.295 3.140 50 30 BGEARN CC(C)(O)C#Cc1ccc(-c2ccccc2)cc1 ZINC000018194158 384986150 /nfs/dbraw/zinc/98/61/50/384986150.db2.gz AGQJZAHQDBUXDB-UHFFFAOYSA-N 0 0 236.314 3.476 50 30 BGEARN Cc1ccc(N(O)C(=O)c2ccccc2)cc1 ZINC000018194210 369978984 /nfs/dbraw/zinc/97/89/84/369978984.db2.gz ZHBNXSRJGAGOIO-UHFFFAOYSA-N 0 0 227.263 3.031 50 30 BGEARN COc1ccccc1NC1=CC(=O)CC(C)(C)C1 ZINC000018204407 175337174 /nfs/dbraw/zinc/33/71/74/175337174.db2.gz PDZCNDFHIMRRJQ-UHFFFAOYSA-N 0 0 245.322 3.380 50 30 BGEARN COc1ccc(/C=N/c2ccccc2)cc1 ZINC000018206950 175049324 /nfs/dbraw/zinc/04/93/24/175049324.db2.gz MSWPGMRTURVKRJ-RVDMUPIBSA-N 0 0 211.264 3.446 50 30 BGEARN O=C1CCCCC1=CNc1ccc(F)cc1F ZINC000018209234 342934825 /nfs/dbraw/zinc/93/48/25/342934825.db2.gz SYCYLXNOYCMYFV-HJWRWDBZSA-N 0 0 237.249 3.404 50 30 BGEARN O=C1CCCCC1=CNc1ccc2n[nH]cc2c1 ZINC000018210437 182725330 /nfs/dbraw/zinc/72/53/30/182725330.db2.gz GYQWLMSCHTUZHD-NTMALXAHSA-N 0 0 241.294 3.002 50 30 BGEARN O=C1CCCCC1=CNc1ccc([N+](=O)[O-])cc1 ZINC000018255886 342936159 /nfs/dbraw/zinc/93/61/59/342936159.db2.gz BMCKFBFADUFBSJ-MDZDMXLPSA-N 0 0 246.266 3.034 50 30 BGEARN CN(C)c1ccc(NC=CC(=O)C(C)(C)C)cc1 ZINC000018286668 342936264 /nfs/dbraw/zinc/93/62/64/342936264.db2.gz VLSZBFXLXHWWLO-ZHACJKMWSA-N 0 0 246.354 3.293 50 30 BGEARN O=[N+]([O-])c1ccccc1/C=N/c1ccc(O)cc1 ZINC000018325034 342790227 /nfs/dbraw/zinc/79/02/27/342790227.db2.gz CDCHWCWDVQOMLH-NTEUORMPSA-N 0 0 242.234 3.051 50 30 BGEARN C=CCc1cc(C=O)cc(OC)c1OCCCC ZINC000019091282 187370426 /nfs/dbraw/zinc/37/04/26/187370426.db2.gz DUUDAGLUGZXHRC-UHFFFAOYSA-N 0 0 248.322 3.415 50 30 BGEARN C=CCc1cc(C=O)cc(OCC)c1OCCC ZINC000019091286 188232360 /nfs/dbraw/zinc/23/23/60/188232360.db2.gz BMESCLKAQSWNNI-UHFFFAOYSA-N 0 0 248.322 3.415 50 30 BGEARN C=CCc1cc(C=O)cc(OCC)c1OC(C)C ZINC000019091290 386771789 /nfs/dbraw/zinc/77/17/89/386771789.db2.gz MWFZQVQXQARBMM-UHFFFAOYSA-N 0 0 248.322 3.414 50 30 BGEARN N#Cc1c(Cl)nccc1NCc1ccccc1 ZINC000019093700 181077999 /nfs/dbraw/zinc/07/79/99/181077999.db2.gz CITZANXHXWMHOG-UHFFFAOYSA-N 0 0 243.697 3.219 50 30 BGEARN Cc1cc(C)c(C#N)c(NC2CCCCC2)n1 ZINC000019117529 371114017 /nfs/dbraw/zinc/11/40/17/371114017.db2.gz OGCGPMSVOUVTIJ-UHFFFAOYSA-N 0 0 229.327 3.315 50 30 BGEARN C=CCC(C)(C)c1nc2c[nH]n(CC3CC3)c-2n1 ZINC000019228682 187882915 /nfs/dbraw/zinc/88/29/15/187882915.db2.gz WVZHTVUZUJXOMU-UHFFFAOYSA-N 0 0 244.342 3.023 50 30 BGEARN N#Cc1c(N)nc(C2CC2)cc1-c1ccccc1 ZINC000019300142 181072059 /nfs/dbraw/zinc/07/20/59/181072059.db2.gz NQFIMEZPUWWZCY-UHFFFAOYSA-N 0 0 235.290 3.080 50 30 BGEARN Cc1ccc(-c2csc(CC#N)n2)c(C)c1 ZINC000019422046 178330549 /nfs/dbraw/zinc/33/05/49/178330549.db2.gz HRQKEOYGCJSGDW-UHFFFAOYSA-N 0 0 228.320 3.493 50 30 BGEARN N#CCC(=O)c1c(Cl)cccc1Cl ZINC000019422324 181034301 /nfs/dbraw/zinc/03/43/01/181034301.db2.gz KCHWJFVEFMTLFE-UHFFFAOYSA-N 0 0 214.051 3.090 50 30 BGEARN C=C(Cl)COc1ccc(C(C)=O)cc1 ZINC000019424595 187205793 /nfs/dbraw/zinc/20/57/93/187205793.db2.gz NMELEHAOVKUUIN-UHFFFAOYSA-N 0 0 210.660 3.021 50 30 BGEARN N#CCc1ccc(OCc2ccc(F)cc2)cc1 ZINC000019426331 188108095 /nfs/dbraw/zinc/10/80/95/188108095.db2.gz PXFUNIXWNXRVEJ-UHFFFAOYSA-N 0 0 241.265 3.471 50 30 BGEARN Cc1nc2ccccc2n1Cc1ccccc1C#N ZINC000019426608 180104153 /nfs/dbraw/zinc/10/41/53/180104153.db2.gz MLNUTRHPOOLBJQ-UHFFFAOYSA-N 0 0 247.301 3.265 50 30 BGEARN N#Cc1cccnc1Oc1ccc(Cl)cc1 ZINC000019427606 181154103 /nfs/dbraw/zinc/15/41/03/181154103.db2.gz SXHKCNWJKWTOTA-UHFFFAOYSA-N 0 0 230.654 3.399 50 30 BGEARN N#CCCCOc1ccccc1Br ZINC000019433791 342948618 /nfs/dbraw/zinc/94/86/18/342948618.db2.gz ZDSRGOVTHDLWBJ-UHFFFAOYSA-N 0 0 240.100 3.132 50 30 BGEARN N#Cc1cccc(COc2ccccc2F)c1 ZINC000019434014 188107791 /nfs/dbraw/zinc/10/77/91/188107791.db2.gz OUCABSPJHPAMKQ-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN Cc1sc(CC#N)nc1-c1ccccc1 ZINC000019437233 180557564 /nfs/dbraw/zinc/55/75/64/180557564.db2.gz UGTGHFBIEAWHEI-UHFFFAOYSA-N 0 0 214.293 3.185 50 30 BGEARN N#Cc1ccc(COc2ccccc2F)cc1 ZINC000019438402 181111095 /nfs/dbraw/zinc/11/10/95/181111095.db2.gz BBLAHBYIHXPYHE-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN N#Cc1cccnc1NCc1ccccc1Cl ZINC000019439385 181152955 /nfs/dbraw/zinc/15/29/55/181152955.db2.gz GSKYOEOXVRYLJM-UHFFFAOYSA-N 0 0 243.697 3.219 50 30 BGEARN N#Cc1cccc(COC2CCCCC2)c1 ZINC000019441133 355316062 /nfs/dbraw/zinc/31/60/62/355316062.db2.gz JQGDTFRTSCPCOT-UHFFFAOYSA-N 0 0 215.296 3.408 50 30 BGEARN Cc1cc(F)cc2c(Cl)c(C#N)cnc12 ZINC000019441766 178079884 /nfs/dbraw/zinc/07/98/84/178079884.db2.gz LXTFNZUCUGAACF-UHFFFAOYSA-N 0 0 220.634 3.207 50 30 BGEARN CCc1cccc(Oc2cc(C#N)ccn2)c1 ZINC000019477923 386820515 /nfs/dbraw/zinc/82/05/15/386820515.db2.gz FEEMXZFUENIEEC-UHFFFAOYSA-N 0 0 224.263 3.308 50 30 BGEARN C[C@@H](Nc1ncccc1C#N)c1ccccc1 ZINC000019483183 356504252 /nfs/dbraw/zinc/50/42/52/356504252.db2.gz VOECJRQTKLYAPR-LLVKDONJSA-N 0 0 223.279 3.126 50 30 BGEARN C[C@H](Nc1ncccc1C#N)c1ccccc1 ZINC000019483185 356502927 /nfs/dbraw/zinc/50/29/27/356502927.db2.gz VOECJRQTKLYAPR-NSHDSACASA-N 0 0 223.279 3.126 50 30 BGEARN Cc1cc(C)cc(Oc2cc(C#N)ccn2)c1 ZINC000019484362 356504089 /nfs/dbraw/zinc/50/40/89/356504089.db2.gz KCCLSEQIYOCTAB-UHFFFAOYSA-N 0 0 224.263 3.362 50 30 BGEARN CCc1cccc2c(Cl)c(C#N)cnc12 ZINC000019484539 386816010 /nfs/dbraw/zinc/81/60/10/386816010.db2.gz VYFYYUFSVOJJMC-UHFFFAOYSA-N 0 0 216.671 3.322 50 30 BGEARN CCOc1ccc(-c2csc(CC#N)n2)cc1 ZINC000019488793 170531947 /nfs/dbraw/zinc/53/19/47/170531947.db2.gz GQVLLAPLHLJOLH-UHFFFAOYSA-N 0 0 244.319 3.275 50 30 BGEARN Cc1ccc(Oc2ccc(C#N)cn2)cc1C ZINC000019502624 398314246 /nfs/dbraw/zinc/31/42/46/398314246.db2.gz XHYKFVBOUIMVSC-UHFFFAOYSA-N 0 0 224.263 3.362 50 30 BGEARN Cc1ccc(F)c2c(Cl)c(C#N)cnc12 ZINC000019504005 356670823 /nfs/dbraw/zinc/67/08/23/356670823.db2.gz PASGWMCVRGBCDZ-UHFFFAOYSA-N 0 0 220.634 3.207 50 30 BGEARN N#CCOc1ccc(OCc2ccccc2)cc1 ZINC000019505150 181043865 /nfs/dbraw/zinc/04/38/65/181043865.db2.gz VRFUWGXTKRQBGN-UHFFFAOYSA-N 0 0 239.274 3.168 50 30 BGEARN Cc1ccc(Oc2cc(C#N)ccn2)cc1C ZINC000019505310 387029731 /nfs/dbraw/zinc/02/97/31/387029731.db2.gz LZZRKQSETUOZRI-UHFFFAOYSA-N 0 0 224.263 3.362 50 30 BGEARN N#CCc1nc(-c2c(F)cccc2F)cs1 ZINC000019506793 342950079 /nfs/dbraw/zinc/95/00/79/342950079.db2.gz DDMZUCDCCOSIMM-UHFFFAOYSA-N 0 0 236.246 3.154 50 30 BGEARN CCOc1ccc2ncc(C#N)c(Cl)c2c1 ZINC000019509647 356763900 /nfs/dbraw/zinc/76/39/00/356763900.db2.gz SOVBAZRGYMSSHL-UHFFFAOYSA-N 0 0 232.670 3.159 50 30 BGEARN C/C(CCc1ccc(OC(C)C)cc1)=N/O ZINC000019510533 188281832 /nfs/dbraw/zinc/28/18/32/188281832.db2.gz YEYCDZHGPZTRLS-KAMYIIQDSA-N 0 0 221.300 3.257 50 30 BGEARN CCOc1cccc2c(Cl)c(C#N)cnc12 ZINC000019511237 342950406 /nfs/dbraw/zinc/95/04/06/342950406.db2.gz JNPSZYCMCVGDCH-UHFFFAOYSA-N 0 0 232.670 3.159 50 30 BGEARN N#Cc1cnc2c(F)c(F)c(F)cc2c1Cl ZINC000019511361 356767297 /nfs/dbraw/zinc/76/72/97/356767297.db2.gz SRZLLBCSDUNHPX-UHFFFAOYSA-N 0 0 242.587 3.177 50 30 BGEARN Cc1ccc2ncc(C#N)c(Cl)c2c1 ZINC000019513991 342950356 /nfs/dbraw/zinc/95/03/56/342950356.db2.gz ASARHBUDRKPMIE-UHFFFAOYSA-N 0 0 202.644 3.068 50 30 BGEARN CCc1ccc2ncc(C#N)c(Cl)c2c1 ZINC000019514218 171851310 /nfs/dbraw/zinc/85/13/10/171851310.db2.gz FNWNRWUDNWMSHD-UHFFFAOYSA-N 0 0 216.671 3.322 50 30 BGEARN COc1ccc(C)c2c(Cl)c(C#N)cnc12 ZINC000019517537 175070635 /nfs/dbraw/zinc/07/06/35/175070635.db2.gz UWHUQELKCACNRG-UHFFFAOYSA-N 0 0 232.670 3.077 50 30 BGEARN N#Cc1cnc2c(Cl)cccc2c1Cl ZINC000019517592 356765329 /nfs/dbraw/zinc/76/53/29/356765329.db2.gz IZGNHLBOERHWBQ-UHFFFAOYSA-N 0 0 223.062 3.413 50 30 BGEARN CCc1c(C)nc(N)c(C#N)c1-c1ccccc1 ZINC000019521534 371158904 /nfs/dbraw/zinc/15/89/04/371158904.db2.gz UGQOIACTGXEIRT-UHFFFAOYSA-N 0 0 237.306 3.073 50 30 BGEARN N#Cc1c(N)nc2c(c1-c1ccccc1)CCCC2 ZINC000019537752 181077071 /nfs/dbraw/zinc/07/70/71/181077071.db2.gz MAOPIIGFJUIBSL-UHFFFAOYSA-N 0 0 249.317 3.081 50 30 BGEARN C=C(C)[C@@H]1CC=C(C[NH+]2C[C@@H](C)O[C@H](C)C2)CC1 ZINC000019632664 356484389 /nfs/dbraw/zinc/48/43/89/356484389.db2.gz HABGVALJRPPCLM-IIAWOOMASA-N 0 0 249.398 3.398 50 30 BGEARN C[C@@H](C#N)c1ccc(Br)cc1 ZINC000019728858 342954954 /nfs/dbraw/zinc/95/49/54/342954954.db2.gz FSSOXPFLDSMDKO-ZETCQYMHSA-N 0 0 210.074 3.076 50 30 BGEARN C[C@H](C#N)c1ccc(Br)cc1 ZINC000019728859 342954923 /nfs/dbraw/zinc/95/49/23/342954923.db2.gz FSSOXPFLDSMDKO-SSDOTTSWSA-N 0 0 210.074 3.076 50 30 BGEARN Cc1cc(-c2ccc(Cl)cc2)c(C#N)c(N)n1 ZINC000019730967 371186297 /nfs/dbraw/zinc/18/62/97/371186297.db2.gz OIADGIDTZVRINS-UHFFFAOYSA-N 0 0 243.697 3.164 50 30 aggregator BGEARN COc1ccc2cc(/C=C/C(C)=O)ccc2c1 ZINC000019735922 175223548 /nfs/dbraw/zinc/22/35/48/175223548.db2.gz ODKROFHKPKRFPM-ONEGZZNKSA-N 0 0 226.275 3.451 50 30 BGEARN N#C[C@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000019796400 181066520 /nfs/dbraw/zinc/06/65/20/181066520.db2.gz KQLWQUAMCZQIGV-LLVKDONJSA-N 0 0 238.693 3.140 50 30 BGEARN N#C[C@@H](c1c(F)cccc1Cl)N1CCCC1 ZINC000019796401 181057316 /nfs/dbraw/zinc/05/73/16/181057316.db2.gz KQLWQUAMCZQIGV-NSHDSACASA-N 0 0 238.693 3.140 50 30 BGEARN Cc1cc(C)c(C#N)c(NCc2ccccc2)n1 ZINC000019796805 388747036 /nfs/dbraw/zinc/74/70/36/388747036.db2.gz ARBAMQHENXLQIA-UHFFFAOYSA-N 0 0 237.306 3.182 50 30 BGEARN N#Cc1cccnc1NCc1ccc(Cl)cc1 ZINC000019797694 181153165 /nfs/dbraw/zinc/15/31/65/181153165.db2.gz APMKHZVISOWZHJ-UHFFFAOYSA-N 0 0 243.697 3.219 50 30 BGEARN N#C[C@H](c1c[nH]c2ccccc21)N1CCCCC1 ZINC000019797948 181066952 /nfs/dbraw/zinc/06/69/52/181066952.db2.gz PWLLIXJOQFRJEM-OAHLLOKOSA-N 0 0 239.322 3.218 50 30 BGEARN N#C[C@@H](c1c[nH]c2ccccc21)N1CCCCC1 ZINC000019797950 181057556 /nfs/dbraw/zinc/05/75/56/181057556.db2.gz PWLLIXJOQFRJEM-HNNXBMFYSA-N 0 0 239.322 3.218 50 30 BGEARN N#Cc1cc2ccccc2nc1N1CCCCC1 ZINC000019801446 132327197 /nfs/dbraw/zinc/32/71/97/132327197.db2.gz PFOAZVXPJXZUAT-UHFFFAOYSA-N 0 0 237.306 3.097 50 30 BGEARN N#Cc1ccc(Oc2ccccc2Cl)nc1 ZINC000019802886 538928200 /nfs/dbraw/zinc/92/82/00/538928200.db2.gz JGLNRGPUPACJTK-UHFFFAOYSA-N 0 0 230.654 3.399 50 30 BGEARN CN(Cc1ccc(C#N)cc1F)c1ccccc1 ZINC000019804669 388748224 /nfs/dbraw/zinc/74/82/24/388748224.db2.gz SXUCBUCQKBNUIX-UHFFFAOYSA-N 0 0 240.281 3.334 50 30 BGEARN CN(Cc1cccc(C#N)c1)c1ccccc1 ZINC000019804672 172860369 /nfs/dbraw/zinc/86/03/69/172860369.db2.gz NKKMQMNAYPEMCA-UHFFFAOYSA-N 0 0 222.291 3.195 50 30 BGEARN N#Cc1ccccc1COc1ccc(F)cc1F ZINC000019804803 181146561 /nfs/dbraw/zinc/14/65/61/181146561.db2.gz JEDGXEXGQLNZEX-UHFFFAOYSA-N 0 0 245.228 3.415 50 30 BGEARN N#Cc1cccc(COc2ccc(F)cc2F)c1 ZINC000019804811 388748627 /nfs/dbraw/zinc/74/86/27/388748627.db2.gz GFDPBCXRACTTTG-UHFFFAOYSA-N 0 0 245.228 3.415 50 30 BGEARN N#Cc1cccc(COc2cccc(F)c2)c1 ZINC000019804918 388746975 /nfs/dbraw/zinc/74/69/75/388746975.db2.gz LEDVJPDUNWWLRJ-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN C#CCSc1nc(C)c2cc(C)cc(C)c2n1 ZINC000019819515 356485033 /nfs/dbraw/zinc/48/50/33/356485033.db2.gz DYMKDUBHKNVEGG-UHFFFAOYSA-N 0 0 242.347 3.280 50 30 BGEARN Cc1ccc(-c2cc(C3CC3)nc(N)c2C#N)cc1 ZINC000019830906 178320417 /nfs/dbraw/zinc/32/04/17/178320417.db2.gz IBAYYNDAPLEDDU-UHFFFAOYSA-N 0 0 249.317 3.388 50 30 BGEARN N#CCc1ccc(Oc2ccc(N)cc2)cc1 ZINC000019845727 188281597 /nfs/dbraw/zinc/28/15/97/188281597.db2.gz HBSKEXLTRUEVAU-UHFFFAOYSA-N 0 0 224.263 3.127 50 30 BGEARN N#Cc1ccc(SCc2ccccc2)nc1 ZINC000019846572 188461593 /nfs/dbraw/zinc/46/15/93/188461593.db2.gz MLXIZNARYTTWPM-UHFFFAOYSA-N 0 0 226.304 3.246 50 30 BGEARN N#Cc1cccnc1SCc1ccccc1 ZINC000019846573 181154061 /nfs/dbraw/zinc/15/40/61/181154061.db2.gz XMKZNELJNRWNDM-UHFFFAOYSA-N 0 0 226.304 3.246 50 30 BGEARN Cc1ccc(Sc2cc(C#N)ccn2)cc1 ZINC000019846577 178830617 /nfs/dbraw/zinc/83/06/17/178830617.db2.gz YZMYVOQQNWWWJF-UHFFFAOYSA-N 0 0 226.304 3.413 50 30 BGEARN N#Cc1ccnc(Sc2ccc(F)cc2)c1 ZINC000019846593 187252757 /nfs/dbraw/zinc/25/27/57/187252757.db2.gz KJJJPYFFXGXCQB-UHFFFAOYSA-N 0 0 230.267 3.244 50 30 BGEARN N#CCCCSc1ccc(C(F)(F)F)cn1 ZINC000019847619 342959855 /nfs/dbraw/zinc/95/98/55/342959855.db2.gz SXUNKTLUFDACLA-UHFFFAOYSA-N 0 0 246.257 3.496 50 30 BGEARN N#Cc1ccc(F)c(CSc2ccccn2)c1 ZINC000019847636 181113404 /nfs/dbraw/zinc/11/34/04/181113404.db2.gz YBQHOQMDFWBVNP-UHFFFAOYSA-N 0 0 244.294 3.385 50 30 BGEARN COc1ccc2c(c1)CC[C@](C)(CCC#N)C2=O ZINC000019865839 348564115 /nfs/dbraw/zinc/56/41/15/348564115.db2.gz YWKXMRXQDQYJKQ-HNNXBMFYSA-N 0 0 243.306 3.134 50 30 BGEARN COc1ccc2c(c1)CC[C@@](C)(CCC#N)C2=O ZINC000019865843 348564146 /nfs/dbraw/zinc/56/41/46/348564146.db2.gz YWKXMRXQDQYJKQ-OAHLLOKOSA-N 0 0 243.306 3.134 50 30 BGEARN N#Cc1ccc(NCc2ccccc2)cc1 ZINC000019867483 181123298 /nfs/dbraw/zinc/12/32/98/181123298.db2.gz QIGBIJOPTRWSPF-UHFFFAOYSA-N 0 0 208.264 3.170 50 30 BGEARN N#Cc1ccc(N2CCc3ccccc3C2)cc1 ZINC000019867610 132250309 /nfs/dbraw/zinc/25/03/09/132250309.db2.gz ULJBGEGYQGIJMJ-UHFFFAOYSA-N 0 0 234.302 3.121 50 30 BGEARN Cc1csc(Nc2ccc(C#N)cc2)n1 ZINC000019867743 355284248 /nfs/dbraw/zinc/28/42/48/355284248.db2.gz FWESEHNUSFUSGW-UHFFFAOYSA-N 0 0 215.281 3.067 50 30 BGEARN N#Cc1ccc(OC2CCCCC2)cc1 ZINC000019867825 371194958 /nfs/dbraw/zinc/19/49/58/371194958.db2.gz XTMHFCUGHJGBMY-UHFFFAOYSA-N 0 0 201.269 3.270 50 30 BGEARN CCc1nc(N)c(C#N)c(-c2cccs2)c1C ZINC000019874912 388751128 /nfs/dbraw/zinc/75/11/28/388751128.db2.gz GZEJDDFMFSSWAR-UHFFFAOYSA-N 0 0 243.335 3.135 50 30 BGEARN C#Cc1cccc(NCc2cccs2)c1 ZINC000019876834 166223585 /nfs/dbraw/zinc/22/35/85/166223585.db2.gz ODIYJJXDOWTSEO-UHFFFAOYSA-N 0 0 213.305 3.342 50 30 BGEARN C#Cc1cccc(NCc2ccccc2)c1 ZINC000019877010 166223754 /nfs/dbraw/zinc/22/37/54/166223754.db2.gz HOJRZUZHFVUTHL-UHFFFAOYSA-N 0 0 207.276 3.280 50 30 BGEARN N#Cc1ccc(CNc2ccccc2)cc1 ZINC000019879386 371196465 /nfs/dbraw/zinc/19/64/65/371196465.db2.gz CCFYKRDGPNVIIG-UHFFFAOYSA-N 0 0 208.264 3.170 50 30 BGEARN C(=N/Cc1ccco1)\c1ccc2[nH]ccc2c1 ZINC000019894267 166230161 /nfs/dbraw/zinc/23/01/61/166230161.db2.gz XDJMQXPAFYHGPD-OQLLNIDSSA-N 0 0 224.263 3.380 50 30 BGEARN C[C@@H]1CC/C(=C\c2ccccc2)C(=O)C1 ZINC000019909340 176057233 /nfs/dbraw/zinc/05/72/33/176057233.db2.gz VRMVOSCKNKKXDP-BVRAVYJCSA-N 0 0 200.281 3.459 50 30 BGEARN C[C@H]1CC/C(=C\c2ccccc2)C(=O)C1 ZINC000019909343 177067756 /nfs/dbraw/zinc/06/77/56/177067756.db2.gz VRMVOSCKNKKXDP-CDDSVFCYSA-N 0 0 200.281 3.459 50 30 BGEARN N#CCCn1cnc2cccc3cccc1c32 ZINC000019910191 187590073 /nfs/dbraw/zinc/59/00/73/187590073.db2.gz XUYKPDJGVZRPQB-UHFFFAOYSA-N 0 0 221.263 3.103 50 30 BGEARN O=C1C=C2CCCC[C@@H]2[C@H]2CCCC[C@H]12 ZINC000019910840 368418393 /nfs/dbraw/zinc/41/83/93/368418393.db2.gz JRMDUKMUBDZKCX-XQQFMLRXSA-N 0 0 204.313 3.492 50 30 BGEARN COc1ccc(CNc2ccccc2C#N)cc1 ZINC000019921343 386903371 /nfs/dbraw/zinc/90/33/71/386903371.db2.gz PEMKLSMHPUWWLL-UHFFFAOYSA-N 0 0 238.290 3.179 50 30 BGEARN C[C@@H](Nc1ccccc1C#N)c1ccccn1 ZINC000019921548 175933659 /nfs/dbraw/zinc/93/36/59/175933659.db2.gz YOATUMNRRFKNBF-LLVKDONJSA-N 0 0 223.279 3.126 50 30 BGEARN C[C@H](Nc1ccccc1C#N)c1ccccn1 ZINC000019921551 371202523 /nfs/dbraw/zinc/20/25/23/371202523.db2.gz YOATUMNRRFKNBF-NSHDSACASA-N 0 0 223.279 3.126 50 30 BGEARN C[C@@H](Nc1ccccc1C#N)c1cccnc1 ZINC000019921559 175933776 /nfs/dbraw/zinc/93/37/76/175933776.db2.gz OLMLQLAKMWVJAM-LLVKDONJSA-N 0 0 223.279 3.126 50 30 BGEARN C[C@H](Nc1ccccc1C#N)c1cccnc1 ZINC000019921561 538929568 /nfs/dbraw/zinc/92/95/68/538929568.db2.gz OLMLQLAKMWVJAM-NSHDSACASA-N 0 0 223.279 3.126 50 30 BGEARN N#Cc1ccccc1NC1CCCCC1 ZINC000019921830 181148059 /nfs/dbraw/zinc/14/80/59/181148059.db2.gz IMLPFRMXARKTPF-UHFFFAOYSA-N 0 0 200.285 3.303 50 30 BGEARN COc1cccc(CNc2cccc(C#N)c2)c1 ZINC000019921917 175269167 /nfs/dbraw/zinc/26/91/67/175269167.db2.gz AZVAQOIFKWECNS-UHFFFAOYSA-N 0 0 238.290 3.179 50 30 BGEARN N#Cc1cccc(NCc2cccc(F)c2)c1 ZINC000019921925 384559993 /nfs/dbraw/zinc/55/99/93/384559993.db2.gz YFHVYUAIOPHYDM-UHFFFAOYSA-N 0 0 226.254 3.309 50 30 BGEARN N#Cc1cccc(NCc2cccs2)c1 ZINC000019921990 187330558 /nfs/dbraw/zinc/33/05/58/187330558.db2.gz WHJVPWJAEFMPTP-UHFFFAOYSA-N 0 0 214.293 3.232 50 30 BGEARN CCC(CC)CNc1cccc(C#N)c1 ZINC000019922012 168365775 /nfs/dbraw/zinc/36/57/75/168365775.db2.gz MGTRHXSHXIACPK-UHFFFAOYSA-N 0 0 202.301 3.406 50 30 BGEARN CC(C)C[C@@H](C)Nc1cccc(C#N)c1 ZINC000019922089 386907028 /nfs/dbraw/zinc/90/70/28/386907028.db2.gz CLFNKVHSELEZAM-LLVKDONJSA-N 0 0 202.301 3.405 50 30 BGEARN CC(C)C[C@H](C)Nc1cccc(C#N)c1 ZINC000019922091 388751861 /nfs/dbraw/zinc/75/18/61/388751861.db2.gz CLFNKVHSELEZAM-NSHDSACASA-N 0 0 202.301 3.405 50 30 BGEARN N#Cc1ccc(CNc2cccc(C#N)c2)cc1 ZINC000019922163 371202489 /nfs/dbraw/zinc/20/24/89/371202489.db2.gz YRXXIXIMPVCSAH-UHFFFAOYSA-N 0 0 233.274 3.042 50 30 BGEARN N#Cc1cccc(NCc2ccccc2)c1 ZINC000019922368 259385701 /nfs/dbraw/zinc/38/57/01/259385701.db2.gz GNFZZPRXDCHSIC-UHFFFAOYSA-N 0 0 208.264 3.170 50 30 BGEARN CCc1ccc([C@H](C#N)N(CC)CC)cc1 ZINC000019934254 384559147 /nfs/dbraw/zinc/55/91/47/384559147.db2.gz KDBDORGTDJDRDP-AWEZNQCLSA-N 0 0 216.328 3.155 50 30 BGEARN CCc1ccc([C@@H](C#N)N(CC)CC)cc1 ZINC000019934256 171829355 /nfs/dbraw/zinc/82/93/55/171829355.db2.gz KDBDORGTDJDRDP-CQSZACIVSA-N 0 0 216.328 3.155 50 30 BGEARN CCN(CC)[C@@H](C#N)c1ccc(Cl)cc1 ZINC000019934422 169795332 /nfs/dbraw/zinc/79/53/32/169795332.db2.gz QKGVKCDQTSQNBN-LBPRGKRZSA-N 0 0 222.719 3.246 50 30 BGEARN CCN(CC)[C@H](C#N)c1ccc(Cl)cc1 ZINC000019934424 342963657 /nfs/dbraw/zinc/96/36/57/342963657.db2.gz QKGVKCDQTSQNBN-GFCCVEGCSA-N 0 0 222.719 3.246 50 30 BGEARN N#C[C@H](c1ccc(Cl)cc1)N1CCCC1 ZINC000019934426 181066716 /nfs/dbraw/zinc/06/67/16/181066716.db2.gz DMRDHKMBZCMILS-GFCCVEGCSA-N 0 0 220.703 3.000 50 30 BGEARN N#C[C@@H](c1ccc(Cl)cc1)N1CCCC1 ZINC000019934428 181057393 /nfs/dbraw/zinc/05/73/93/181057393.db2.gz DMRDHKMBZCMILS-LBPRGKRZSA-N 0 0 220.703 3.000 50 30 BGEARN N#C[C@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000019934430 181066930 /nfs/dbraw/zinc/06/69/30/181066930.db2.gz PPYDNPHTHIAPTR-CYBMUJFWSA-N 0 0 234.730 3.391 50 30 BGEARN N#C[C@@H](c1ccc(Cl)cc1)N1CCCCC1 ZINC000019934432 181057553 /nfs/dbraw/zinc/05/75/53/181057553.db2.gz PPYDNPHTHIAPTR-ZDUSSCGKSA-N 0 0 234.730 3.391 50 30 BGEARN CN(C)[C@@H](C#N)c1ccc(Cl)cc1Cl ZINC000019935005 342963384 /nfs/dbraw/zinc/96/33/84/342963384.db2.gz FVIKLOJHWDSJPW-JTQLQIEISA-N 0 0 229.110 3.120 50 30 BGEARN CN(C)[C@H](C#N)c1ccc(Cl)cc1Cl ZINC000019935007 342963639 /nfs/dbraw/zinc/96/36/39/342963639.db2.gz FVIKLOJHWDSJPW-SNVBAGLBSA-N 0 0 229.110 3.120 50 30 BGEARN CN(C)[C@@H](C#N)c1cccc(Cl)c1Cl ZINC000019935059 172518567 /nfs/dbraw/zinc/51/85/67/172518567.db2.gz SKXRGXRLWIEZOQ-VIFPVBQESA-N 0 0 229.110 3.120 50 30 BGEARN CN(C)[C@H](C#N)c1cccc(Cl)c1Cl ZINC000019935061 342963535 /nfs/dbraw/zinc/96/35/35/342963535.db2.gz SKXRGXRLWIEZOQ-SECBINFHSA-N 0 0 229.110 3.120 50 30 BGEARN CC(C)(C)c1ccc(-c2noc(N)c2C#N)cc1 ZINC000019948337 488161581 /nfs/dbraw/zinc/16/15/81/488161581.db2.gz FWMZZSJIPJRTNC-UHFFFAOYSA-N 0 0 241.294 3.093 50 30 BGEARN N#Cc1ccc(NCc2cccs2)cc1 ZINC000019950834 181123803 /nfs/dbraw/zinc/12/38/03/181123803.db2.gz VLZFMBWUHSJFDN-UHFFFAOYSA-N 0 0 214.293 3.232 50 30 BGEARN CCC(CC)CNc1ccc(C#N)cc1 ZINC000019950874 168364897 /nfs/dbraw/zinc/36/48/97/168364897.db2.gz KGZZFTDPDRFRGA-UHFFFAOYSA-N 0 0 202.301 3.406 50 30 BGEARN C[C@H](Nc1ccc(C#N)cc1)c1cccc(O)c1 ZINC000019951306 176932562 /nfs/dbraw/zinc/93/25/62/176932562.db2.gz ZHZWALDSAUFNCO-NSHDSACASA-N 0 0 238.290 3.437 50 30 BGEARN N#Cc1ccc(NC2CCCCC2)cc1 ZINC000019951571 181119570 /nfs/dbraw/zinc/11/95/70/181119570.db2.gz KCAYROWWJMYZIK-UHFFFAOYSA-N 0 0 200.285 3.303 50 30 BGEARN N#C[C@@H](NCc1ccccc1)c1ccccc1 ZINC000019986806 181057077 /nfs/dbraw/zinc/05/70/77/181057077.db2.gz WSYPYLRSDUWYDD-OAHLLOKOSA-N 0 0 222.291 3.041 50 30 BGEARN N#C[C@H](NCc1ccccc1)c1ccccc1 ZINC000019986810 181065594 /nfs/dbraw/zinc/06/55/94/181065594.db2.gz WSYPYLRSDUWYDD-HNNXBMFYSA-N 0 0 222.291 3.041 50 30 BGEARN N#C[C@@H](NCCc1ccccc1)c1ccccc1 ZINC000019986922 181057547 /nfs/dbraw/zinc/05/75/47/181057547.db2.gz UFTCLJPFCVHRNP-MRXNPFEDSA-N 0 0 236.318 3.084 50 30 BGEARN N#C[C@H](NCCc1ccccc1)c1ccccc1 ZINC000019986926 181066332 /nfs/dbraw/zinc/06/63/32/181066332.db2.gz UFTCLJPFCVHRNP-INIZCTEOSA-N 0 0 236.318 3.084 50 30 BGEARN Cc1ccc([C@H](C#N)NCc2ccccc2)cc1 ZINC000019988093 178882302 /nfs/dbraw/zinc/88/23/02/178882302.db2.gz GLNOCPOYOYLZFS-INIZCTEOSA-N 0 0 236.318 3.350 50 30 BGEARN Cc1ccc([C@@H](C#N)NCc2ccccc2)cc1 ZINC000019988097 384567876 /nfs/dbraw/zinc/56/78/76/384567876.db2.gz GLNOCPOYOYLZFS-MRXNPFEDSA-N 0 0 236.318 3.350 50 30 BGEARN CC[C@@H](C)[C@@H](C)Nc1ccc(C#N)cc1 ZINC000020008034 371217526 /nfs/dbraw/zinc/21/75/26/371217526.db2.gz WXBQTIRYIPERRQ-GHMZBOCLSA-N 0 0 202.301 3.405 50 30 BGEARN CC[C@H](C)[C@@H](C)Nc1ccc(C#N)cc1 ZINC000020008037 171368012 /nfs/dbraw/zinc/36/80/12/171368012.db2.gz WXBQTIRYIPERRQ-WDEREUQCSA-N 0 0 202.301 3.405 50 30 BGEARN CC[C@@H](C)[C@H](C)Nc1ccc(C#N)cc1 ZINC000020008039 371216649 /nfs/dbraw/zinc/21/66/49/371216649.db2.gz WXBQTIRYIPERRQ-MNOVXSKESA-N 0 0 202.301 3.405 50 30 BGEARN CC[C@H](C)[C@H](C)Nc1ccc(C#N)cc1 ZINC000020008042 171391494 /nfs/dbraw/zinc/39/14/94/171391494.db2.gz WXBQTIRYIPERRQ-QWRGUYRKSA-N 0 0 202.301 3.405 50 30 BGEARN C#Cc1cccc(NCc2ccccc2C#N)c1 ZINC000020034470 166223904 /nfs/dbraw/zinc/22/39/04/166223904.db2.gz HTEKXWBFQATUQB-UHFFFAOYSA-N 0 0 232.286 3.152 50 30 BGEARN N#Cc1cccc(NCc2ccccc2C#N)c1 ZINC000020051462 371224633 /nfs/dbraw/zinc/22/46/33/371224633.db2.gz AGPNORCNVWNMHE-UHFFFAOYSA-N 0 0 233.274 3.042 50 30 BGEARN N#Cc1ccccc1Oc1ccc(F)cc1 ZINC000020077516 181150309 /nfs/dbraw/zinc/15/03/09/181150309.db2.gz OVQIIIWKDPJWGD-UHFFFAOYSA-N 0 0 213.211 3.490 50 30 BGEARN COc1ccccc1Oc1ccccc1C#N ZINC000020077522 175342866 /nfs/dbraw/zinc/34/28/66/175342866.db2.gz INSAUYYJGYIOIP-UHFFFAOYSA-N 0 0 225.247 3.359 50 30 BGEARN N#Cc1ccc(Sc2cccs2)nc1 ZINC000020078155 370355584 /nfs/dbraw/zinc/35/55/84/370355584.db2.gz SNJBGASBLVQMOH-UHFFFAOYSA-N 0 0 218.306 3.166 50 30 BGEARN N#Cc1cccnc1Sc1cccs1 ZINC000020078157 181154187 /nfs/dbraw/zinc/15/41/87/181154187.db2.gz RMESURRLXGXPNK-UHFFFAOYSA-N 0 0 218.306 3.166 50 30 BGEARN C#Cc1cccc(C(=O)N(CCCC)C(C)C)c1 ZINC000020109803 188232280 /nfs/dbraw/zinc/23/22/80/188232280.db2.gz YTCLMXNCRXVUKQ-UHFFFAOYSA-N 0 0 243.350 3.319 50 30 BGEARN CC(C)/C=C1\CC/C(=C\c2ccccn2)C1=O ZINC000020115652 187936438 /nfs/dbraw/zinc/93/64/38/187936438.db2.gz PNKTUXCMIJUCBC-JOWSBRCASA-N 0 0 227.307 3.410 50 30 BGEARN Cc1ccc(/C=N/c2ccccc2O)o1 ZINC000020130104 342971085 /nfs/dbraw/zinc/97/10/85/342971085.db2.gz CIGQPLCXRVHUMC-MDWZMJQESA-N 0 0 201.225 3.044 50 30 BGEARN CN(C)/C=C/C(=O)c1cccc2ccccc21 ZINC000020153827 172351191 /nfs/dbraw/zinc/35/11/91/172351191.db2.gz RDBAXCVLDBZWEM-ZHACJKMWSA-N 0 0 225.291 3.098 50 30 BGEARN N#CC1(NCc2ccccc2)CCCCC1 ZINC000020177907 181030981 /nfs/dbraw/zinc/03/09/81/181030981.db2.gz MSYDWLUNGKSVFH-UHFFFAOYSA-N 0 0 214.312 3.003 50 30 BGEARN N#Cc1ccc(NCc2ccc(Cl)cc2)nc1 ZINC000020210385 181123773 /nfs/dbraw/zinc/12/37/73/181123773.db2.gz BWWMIDNDXUMDNS-UHFFFAOYSA-N 0 0 243.697 3.219 50 30 BGEARN O=C(/C=C\c1ccccc1O)c1ccc(F)cc1 ZINC000020230622 181848987 /nfs/dbraw/zinc/84/89/87/181848987.db2.gz XIPWKLRFTVMIGM-YFHOEESVSA-N 0 0 242.249 3.427 50 30 BGEARN N#CC1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000020230997 181032497 /nfs/dbraw/zinc/03/24/97/181032497.db2.gz IXMOEAHDRKNAAG-UHFFFAOYSA-N 0 0 248.329 3.231 50 30 in-vitro BGEARN CC(C)CCCCCOC(=O)CCS ZINC000020231925 384603493 /nfs/dbraw/zinc/60/34/93/384603493.db2.gz ZHUWXKIPGGZNJW-UHFFFAOYSA-N 0 0 218.362 3.066 50 30 BGEARN C=CCNc1ncc(C(F)(F)F)cc1Cl ZINC000020246836 386792076 /nfs/dbraw/zinc/79/20/76/386792076.db2.gz DSLCJFVLPZHUPD-UHFFFAOYSA-N 0 0 236.624 3.352 50 30 BGEARN N#Cc1ccc(Oc2ccc3c(c2)CCC3)nc1 ZINC000020296931 190982038 /nfs/dbraw/zinc/98/20/38/190982038.db2.gz AFQIMEOQXJHZDR-UHFFFAOYSA-N 0 0 236.274 3.234 50 30 BGEARN O=CCc1ccc(Oc2ccccc2)cc1 ZINC000020357643 384613570 /nfs/dbraw/zinc/61/35/70/384613570.db2.gz WIEFWLAWEUALNK-UHFFFAOYSA-N 0 0 212.248 3.220 50 30 BGEARN CCN[C@@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000020379194 170138455 /nfs/dbraw/zinc/13/84/55/170138455.db2.gz FRGKFFXXDLAUPD-JTQLQIEISA-N 0 0 229.110 3.168 50 30 BGEARN CCN[C@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000020379198 170155748 /nfs/dbraw/zinc/15/57/48/170155748.db2.gz FRGKFFXXDLAUPD-SNVBAGLBSA-N 0 0 229.110 3.168 50 30 BGEARN N#Cc1cc2cc(Br)ccc2o1 ZINC000020390036 181094254 /nfs/dbraw/zinc/09/42/54/181094254.db2.gz SBGMVGYYYFGZJF-UHFFFAOYSA-N 0 0 222.041 3.067 50 30 BGEARN CNc1nccc(-c2ccc(Cl)cc2)c1C#N ZINC000020405316 388765231 /nfs/dbraw/zinc/76/52/31/388765231.db2.gz ZTNBLEYNLNBYIO-UHFFFAOYSA-N 0 0 243.697 3.315 50 30 BGEARN N#Cc1ccccc1Oc1ccc(N)cc1F ZINC000020474919 181150018 /nfs/dbraw/zinc/15/00/18/181150018.db2.gz LWCBMXFEHUHNTC-UHFFFAOYSA-N 0 0 228.226 3.072 50 30 BGEARN Cc1nc(N2CCCCC2)c(C#N)c(C)c1Cl ZINC000020494388 132331810 /nfs/dbraw/zinc/33/18/10/132331810.db2.gz BYUCXVMQXLFZRX-UHFFFAOYSA-N 0 0 249.745 3.214 50 30 BGEARN Nc1cccc(C(=O)/C=C/c2ccccc2)c1 ZINC000020508599 342988678 /nfs/dbraw/zinc/98/86/78/342988678.db2.gz DZBHXROADCJCEL-MDZDMXLPSA-N 0 0 223.275 3.165 50 30 BGEARN CCC[C@@H](C)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000020552505 169372158 /nfs/dbraw/zinc/37/21/58/169372158.db2.gz GRSDCHAMJZLHBN-SECBINFHSA-N 0 0 233.271 3.067 50 30 BGEARN CCC[C@H](C)Nc1ccc([N+](=O)[O-])cc1C#N ZINC000020552506 169494673 /nfs/dbraw/zinc/49/46/73/169494673.db2.gz GRSDCHAMJZLHBN-VIFPVBQESA-N 0 0 233.271 3.067 50 30 BGEARN Cc1nc(NCC(C)C)c(C#N)c2c1CCCC2 ZINC000020591584 180015806 /nfs/dbraw/zinc/01/58/06/180015806.db2.gz QUTTXOUGKAJSSR-UHFFFAOYSA-N 0 0 243.354 3.208 50 30 BGEARN C=CCNc1ccc(-c2ccc(Cl)cc2)nn1 ZINC000020716461 187206427 /nfs/dbraw/zinc/20/64/27/187206427.db2.gz KQIVPRAKZJOICZ-UHFFFAOYSA-N 0 0 245.713 3.395 50 30 BGEARN Cc1noc2c1[C@H](C(C)C)C1=C(CCCC1=O)N2 ZINC000020727404 371318452 /nfs/dbraw/zinc/31/84/52/371318452.db2.gz YVDQTOHNUXIAND-NSHDSACASA-N 0 0 246.310 3.155 50 30 BGEARN Cc1noc2c1[C@@H](C(C)C)C1=C(CCCC1=O)N2 ZINC000020727407 371317647 /nfs/dbraw/zinc/31/76/47/371317647.db2.gz YVDQTOHNUXIAND-LLVKDONJSA-N 0 0 246.310 3.155 50 30 BGEARN Cc1cc(-c2ccccc2Cl)c(C#N)c(N)n1 ZINC000020841697 371338794 /nfs/dbraw/zinc/33/87/94/371338794.db2.gz VBVGNASCEHDWOX-UHFFFAOYSA-N 0 0 243.697 3.164 50 30 BGEARN Cc1cc(C#N)c(C)n1-c1ccc(C)cc1 ZINC000020864862 178344871 /nfs/dbraw/zinc/34/48/71/178344871.db2.gz KTMCITKYQIDTIN-UHFFFAOYSA-N 0 0 210.280 3.274 50 30 BGEARN N#Cc1cccnc1-c1cccc(-c2cc[nH]n2)c1 ZINC000020868590 643069134 /nfs/dbraw/zinc/06/91/34/643069134.db2.gz GBBFMHINAYDLLM-UHFFFAOYSA-N 0 0 246.273 3.010 50 30 BGEARN C=C(C)Cn1c2ccccc2nc1[C@H](O)CCC ZINC000020897525 356492287 /nfs/dbraw/zinc/49/22/87/356492287.db2.gz NRBIKHMHHWSWOL-CQSZACIVSA-N 0 0 244.338 3.446 50 30 BGEARN C=C(C)Cn1c2ccccc2nc1[C@@H](O)CCC ZINC000020897528 188233146 /nfs/dbraw/zinc/23/31/46/188233146.db2.gz NRBIKHMHHWSWOL-AWEZNQCLSA-N 0 0 244.338 3.446 50 30 BGEARN C=CCn1c2ccccc2nc1[C@H](O)CCC ZINC000020897531 187370321 /nfs/dbraw/zinc/37/03/21/187370321.db2.gz GTIZTBPQIBJWQV-CYBMUJFWSA-N 0 0 230.311 3.056 50 30 BGEARN C=CCn1c2ccccc2nc1[C@@H](O)CCC ZINC000020897534 187370959 /nfs/dbraw/zinc/37/09/59/187370959.db2.gz GTIZTBPQIBJWQV-ZDUSSCGKSA-N 0 0 230.311 3.056 50 30 BGEARN Cc1cccc(NC(=O)C2(C#N)CCCC2)c1 ZINC000020962466 179124552 /nfs/dbraw/zinc/12/45/52/179124552.db2.gz BTCLWSKUMQUNLV-UHFFFAOYSA-N 0 0 228.295 3.018 50 30 BGEARN N#CC1(C(=O)Nc2ccccc2Cl)CCCC1 ZINC000020962480 181028311 /nfs/dbraw/zinc/02/83/11/181028311.db2.gz QEFPTJYRFXJYLI-UHFFFAOYSA-N 0 0 248.713 3.362 50 30 BGEARN N#Cc1ccc(N2CCCCCCC2)cc1 ZINC000021029647 181115036 /nfs/dbraw/zinc/11/50/36/181115036.db2.gz UMAJPGHLLHBCSY-UHFFFAOYSA-N 0 0 214.312 3.329 50 30 BGEARN C=CCNc1nc(-c2cccc(OC)c2)cs1 ZINC000021224829 357948088 /nfs/dbraw/zinc/94/80/88/357948088.db2.gz VMBNEDVAYJFMFQ-UHFFFAOYSA-N 0 0 246.335 3.417 50 30 BGEARN C=C(C)CSc1n[nH]c(-c2ccc(C)cc2)n1 ZINC000021457081 386820606 /nfs/dbraw/zinc/82/06/06/386820606.db2.gz GTIYAFWTCBZOOF-UHFFFAOYSA-N 0 0 245.351 3.448 50 30 BGEARN C#CCn1c2ccccc2nc1CCCCC ZINC000021782577 398317978 /nfs/dbraw/zinc/31/79/78/398317978.db2.gz QNZILQAHGHCURT-UHFFFAOYSA-N 0 0 226.323 3.402 50 30 BGEARN C=CCn1c2ccccc2nc1[C@@H]1CCCO1 ZINC000021782662 187883540 /nfs/dbraw/zinc/88/35/40/187883540.db2.gz VJOJRRWROWMDJS-ZDUSSCGKSA-N 0 0 228.295 3.074 50 30 BGEARN C=CCn1c2ccccc2nc1[C@H]1CCCO1 ZINC000021782665 356530294 /nfs/dbraw/zinc/53/02/94/356530294.db2.gz VJOJRRWROWMDJS-CYBMUJFWSA-N 0 0 228.295 3.074 50 30 BGEARN C=C(Cl)CSc1nnc(C2CCCC2)[nH]1 ZINC000021807420 187205796 /nfs/dbraw/zinc/20/57/96/187205796.db2.gz IWURVWCWYCQDHC-UHFFFAOYSA-N 0 0 243.763 3.307 50 30 BGEARN COc1ccc(CC#N)cc1OC1CCCC1 ZINC000022007129 188109391 /nfs/dbraw/zinc/10/93/91/188109391.db2.gz KOIFVFCAXJUKHG-UHFFFAOYSA-N 0 0 231.295 3.083 50 30 BGEARN CCC=CN=Nc1ncc(Cl)cc1Cl ZINC000022017742 188109530 /nfs/dbraw/zinc/10/95/30/188109530.db2.gz IXOSCCWOCWSLEI-CHMMKSCTSA-N 0 0 230.098 3.362 50 30 BGEARN C[C@@](O)(C#Cc1ccccc1)c1cccs1 ZINC000022018376 643399856 /nfs/dbraw/zinc/39/98/56/643399856.db2.gz XAVUUALPVOOTLW-CQSZACIVSA-N 0 0 228.316 3.007 50 30 BGEARN C[C@](O)(C#Cc1ccccc1)c1cccs1 ZINC000022018379 643398576 /nfs/dbraw/zinc/39/85/76/643398576.db2.gz XAVUUALPVOOTLW-AWEZNQCLSA-N 0 0 228.316 3.007 50 30 BGEARN CC1=N/C(=C/c2c[nH]c3ccccc23)C(=O)S1 ZINC000022018495 643398900 /nfs/dbraw/zinc/39/89/00/643398900.db2.gz BWYOISFEGIWONI-WUXMJOGZSA-N 0 0 242.303 3.201 50 30 BGEARN N#Cc1c(Cl)nccc1Nc1ccc(F)cc1 ZINC000022023399 643400778 /nfs/dbraw/zinc/40/07/78/643400778.db2.gz SCVUMZUYFJBGOB-UHFFFAOYSA-N 0 0 247.660 3.489 50 30 BGEARN C=C[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000022052598 386860214 /nfs/dbraw/zinc/86/02/14/386860214.db2.gz WNAHEVXTGAEKIY-CYBMUJFWSA-N 0 0 247.338 3.308 50 30 in-vitro BGEARN CC(C)(C)OC(=O)/C=C/c1ccc(CC#N)cc1 ZINC000022053697 343037484 /nfs/dbraw/zinc/03/74/84/343037484.db2.gz UHGFRQZECZHVKY-CMDGGOBGSA-N 0 0 243.306 3.108 50 30 in-vitro BGEARN O=CCCc1ccc(Cl)cc1Cl ZINC000022056986 182850398 /nfs/dbraw/zinc/85/03/98/182850398.db2.gz JCVDWIAVFOPBGX-UHFFFAOYSA-N 0 0 203.068 3.125 50 30 in-vitro BGEARN N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1 ZINC000022201666 181094724 /nfs/dbraw/zinc/09/47/24/181094724.db2.gz DOBQZAZMSQVKJA-UHFFFAOYSA-N 0 0 224.219 3.133 50 30 BGEARN N#Cc1cccc(-c2cccc([N+](=O)[O-])c2)c1 ZINC000022201670 181133908 /nfs/dbraw/zinc/13/39/08/181133908.db2.gz RDDKZUGQFOXIED-UHFFFAOYSA-N 0 0 224.219 3.133 50 30 BGEARN N/N=C/c1ccc(-c2cccc3ccccc32)o1 ZINC000022204989 643537090 /nfs/dbraw/zinc/53/70/90/643537090.db2.gz LIEUIBASFANCEQ-LICLKQGHSA-N 0 0 236.274 3.392 50 30 BGEARN c1ccc(COc2ccc([C@@H]3CO3)cc2)cc1 ZINC000022210520 183407834 /nfs/dbraw/zinc/40/78/34/183407834.db2.gz KTFPWENWGCSNHE-HNNXBMFYSA-N 0 0 226.275 3.337 50 30 BGEARN c1ccc(COc2ccc([C@H]3CO3)cc2)cc1 ZINC000022210523 384742088 /nfs/dbraw/zinc/74/20/88/384742088.db2.gz KTFPWENWGCSNHE-OAHLLOKOSA-N 0 0 226.275 3.337 50 30 BGEARN Cc1cc(OCc2cccc(C#N)c2)ccc1N ZINC000022210688 178211924 /nfs/dbraw/zinc/21/19/24/178211924.db2.gz LILBCOQMNFQMOL-UHFFFAOYSA-N 0 0 238.290 3.028 50 30 BGEARN N#Cc1ccc(C(=O)/C=C/c2cccc(O)c2)cc1 ZINC000022357349 181096776 /nfs/dbraw/zinc/09/67/76/181096776.db2.gz RAXSAQHEGCJHRK-RMKNXTFCSA-N 0 0 249.269 3.160 50 30 BGEARN C#Cc1cccc(NC(=O)c2ccc(F)cc2)c1 ZINC000022530812 356605622 /nfs/dbraw/zinc/60/56/22/356605622.db2.gz DDQYZWYWMKJUFP-UHFFFAOYSA-N 0 0 239.249 3.059 50 30 BGEARN C#Cc1cccc(NC(=O)c2ccccc2F)c1 ZINC000022530817 538938692 /nfs/dbraw/zinc/93/86/92/538938692.db2.gz RZYYUWDRHIMEKW-UHFFFAOYSA-N 0 0 239.249 3.059 50 30 BGEARN N#Cc1cccnc1SCc1ccc(F)cc1 ZINC000022636483 181154204 /nfs/dbraw/zinc/15/42/04/181154204.db2.gz XGZSIEYLMFGHLO-UHFFFAOYSA-N 0 0 244.294 3.385 50 30 BGEARN C#Cc1cccc(NC(=O)c2cccc(F)c2)c1 ZINC000022761106 384774109 /nfs/dbraw/zinc/77/41/09/384774109.db2.gz DQSMGKNKMKFBGC-UHFFFAOYSA-N 0 0 239.249 3.059 50 30 BGEARN CC(C)=CC(=O)Nc1sc(C)c(C)c1C#N ZINC000022833134 384245876 /nfs/dbraw/zinc/24/58/76/384245876.db2.gz KLXACIFFGAVJLO-UHFFFAOYSA-N 0 0 234.324 3.141 50 30 BGEARN C=C(Cl)COC(=O)c1c[nH]c2ccccc12 ZINC000022975812 356623110 /nfs/dbraw/zinc/62/31/10/356623110.db2.gz DLHMZCXIIKUWLO-UHFFFAOYSA-N 0 0 235.670 3.077 50 30 BGEARN O/N=C1/C[C@@H](c2ccccc2)c2ccsc21 ZINC000022996412 181827257 /nfs/dbraw/zinc/82/72/57/181827257.db2.gz ABBGZYDQYWORFI-CDZMIXDFSA-N 0 0 229.304 3.462 50 30 BGEARN O/N=C1/C[C@H](c2ccccc2)c2ccsc21 ZINC000022996414 384782817 /nfs/dbraw/zinc/78/28/17/384782817.db2.gz ABBGZYDQYWORFI-QTQPHVRFSA-N 0 0 229.304 3.462 50 30 BGEARN Cc1nc(SCCCC#N)c(C#N)c(C)c1C ZINC000023006668 180031610 /nfs/dbraw/zinc/03/16/10/180031610.db2.gz PGECDECRVFCXPF-UHFFFAOYSA-N 0 0 245.351 3.274 50 30 BGEARN C/C(=N/O)c1ccc2c3c(cccc31)CC2 ZINC000023114642 632041166 /nfs/dbraw/zinc/04/11/66/632041166.db2.gz LGCGMTHJJSHXOI-DHDCSXOGSA-N 0 0 211.264 3.137 50 30 BGEARN Fc1ccccc1OCCCCCS ZINC000023115546 343140792 /nfs/dbraw/zinc/14/07/92/343140792.db2.gz FYEZBVTWCDLDGV-UHFFFAOYSA-N 0 0 214.305 3.305 50 30 BGEARN CCCCCc1ccc2c(N)c(C#N)sc2n1 ZINC000023634711 168749187 /nfs/dbraw/zinc/74/91/87/168749187.db2.gz AFWKFBCRJLRMED-UHFFFAOYSA-N 0 0 245.351 3.483 50 30 BGEARN N#Cc1cccc(NC(=O)c2ccc(Cl)o2)c1 ZINC000023641702 188283530 /nfs/dbraw/zinc/28/35/30/188283530.db2.gz GFWNSDPERGXRAR-UHFFFAOYSA-N 0 0 246.653 3.057 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2ccc(O)cc2)o1 ZINC000024045896 178368144 /nfs/dbraw/zinc/36/81/44/178368144.db2.gz HYAPNFUCKWPPCG-VMPITWQZSA-N 0 0 228.247 3.190 50 30 BGEARN Cc1sc(NC(=O)c2ccoc2)c(C#N)c1C ZINC000024464410 346969907 /nfs/dbraw/zinc/96/99/07/346969907.db2.gz PQCNFCLUPIVLQH-UHFFFAOYSA-N 0 0 246.291 3.082 50 30 BGEARN CCCCSCC(=O)Nc1ccc(C#N)cc1 ZINC000024543819 343073105 /nfs/dbraw/zinc/07/31/05/343073105.db2.gz LJEVIUZRCHSREV-UHFFFAOYSA-N 0 0 248.351 3.030 50 30 BGEARN CC(=CNC(C)(C)C)C(=O)c1ccccc1 ZINC000024717408 386030214 /nfs/dbraw/zinc/03/02/14/386030214.db2.gz FJSQJLMGLOBWTF-KHPPLWFESA-N 0 0 217.312 3.161 50 30 BGEARN CC(C)CCCNC(=O)Nc1ccc(C#N)cc1 ZINC000024741293 411303170 /nfs/dbraw/zinc/30/31/70/411303170.db2.gz XDKHAUKGCFAKIQ-UHFFFAOYSA-N 0 0 245.326 3.116 50 30 BGEARN O=C1c2cccn2C/C1=C\c1ccc(F)c(F)c1 ZINC000025048318 350827929 /nfs/dbraw/zinc/82/79/29/350827929.db2.gz DKHUGAQHEOCUCN-UXBLZVDNSA-N 0 0 245.228 3.046 50 30 BGEARN CCCC(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025438098 384850701 /nfs/dbraw/zinc/85/07/01/384850701.db2.gz AVVKZSWXXSXYES-UHFFFAOYSA-N 0 0 230.311 3.226 50 30 BGEARN CC(C)CC(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025438144 384852811 /nfs/dbraw/zinc/85/28/11/384852811.db2.gz KNNFJLAXLRGLGS-UHFFFAOYSA-N 0 0 244.338 3.472 50 30 BGEARN C[C@@H]1C[C@@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025438298 176387224 /nfs/dbraw/zinc/38/72/24/176387224.db2.gz DRXUURSFEURVEN-MFKMUULPSA-N 0 0 242.322 3.082 50 30 BGEARN C[C@H]1C[C@@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025438300 177340903 /nfs/dbraw/zinc/34/09/03/177340903.db2.gz DRXUURSFEURVEN-GWCFXTLKSA-N 0 0 242.322 3.082 50 30 BGEARN C[C@@H]1C[C@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025438302 538947900 /nfs/dbraw/zinc/94/79/00/538947900.db2.gz DRXUURSFEURVEN-ZWNOBZJWSA-N 0 0 242.322 3.082 50 30 BGEARN C[C@H]1C[C@H]1C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025438304 177376993 /nfs/dbraw/zinc/37/69/93/177376993.db2.gz DRXUURSFEURVEN-GXFFZTMASA-N 0 0 242.322 3.082 50 30 BGEARN CC[C@@H](C)C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025439841 384849579 /nfs/dbraw/zinc/84/95/79/384849579.db2.gz FKMYFYDKOKJEIY-LLVKDONJSA-N 0 0 244.338 3.472 50 30 BGEARN CC[C@H](C)C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025439844 171254573 /nfs/dbraw/zinc/25/45/73/171254573.db2.gz FKMYFYDKOKJEIY-NSHDSACASA-N 0 0 244.338 3.472 50 30 BGEARN O=C(/C=C/c1cccs1)c1ccccn1 ZINC000025664385 181845186 /nfs/dbraw/zinc/84/51/86/181845186.db2.gz SCYJTOXGAXKLKG-VOTSOKGWSA-N 0 0 215.277 3.039 50 30 BGEARN C[C@@H]1CC[C@@H]2[C@@H]1[C@H]1[C@@H](CC[C@@]23CO3)C1(C)C ZINC000025721576 176217469 /nfs/dbraw/zinc/21/74/69/176217469.db2.gz XPGWKKLDFXNBPJ-QTPLKFIXSA-N 0 0 220.356 3.484 50 30 BGEARN Cc1cc(/N=C/c2ccc(Cl)cc2)no1 ZINC000025756892 363166730 /nfs/dbraw/zinc/16/67/30/363166730.db2.gz CZIIIUGHTWDINI-NTUHNPAUSA-N 0 0 220.659 3.387 50 30 BGEARN COc1ccc(-c2ccc(C#N)o2)cc1Cl ZINC000025757439 175032065 /nfs/dbraw/zinc/03/20/65/175032065.db2.gz KKVVHHYRPQMIJQ-UHFFFAOYSA-N 0 0 233.654 3.480 50 30 BGEARN CC(C)(C)C(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025840846 363520333 /nfs/dbraw/zinc/52/03/33/363520333.db2.gz IYGHTLDDRDETSA-UHFFFAOYSA-N 0 0 244.338 3.472 50 30 BGEARN C=CCn1c(-c2ccc(OC)cc2)c[nH]c1=S ZINC000026424345 387025247 /nfs/dbraw/zinc/02/52/47/387025247.db2.gz NNCRHBXXRNKKGG-UHFFFAOYSA-N 0 0 246.335 3.407 50 30 BGEARN Cc1c(Cl)c(Cl)nc(Cl)c1C#N ZINC000026440854 343105276 /nfs/dbraw/zinc/10/52/76/343105276.db2.gz MEICKJSSGQUWTE-UHFFFAOYSA-N 0 0 221.474 3.222 50 30 BGEARN Cc1nc(C#N)c(NCc2ccccc2Cl)o1 ZINC000026458830 188282669 /nfs/dbraw/zinc/28/26/69/188282669.db2.gz KXUKDOGJQQAYIJ-UHFFFAOYSA-N 0 0 247.685 3.120 50 30 BGEARN CCCCC1CCC(C(=O)CC#N)CC1 ZINC000026513762 188282972 /nfs/dbraw/zinc/28/29/72/188282972.db2.gz HOBRPNYQOIFAAK-UHFFFAOYSA-N 0 0 207.317 3.466 50 30 BGEARN C[C@@H](S)c1ccc(Br)cc1 ZINC000026514474 176007020 /nfs/dbraw/zinc/00/70/20/176007020.db2.gz ZHYMGSZJYZRBDY-ZCFIWIBFSA-N 0 0 217.131 3.440 50 30 BGEARN C[C@H](S)c1ccc(Br)cc1 ZINC000026514476 177026191 /nfs/dbraw/zinc/02/61/91/177026191.db2.gz ZHYMGSZJYZRBDY-LURJTMIESA-N 0 0 217.131 3.440 50 30 BGEARN Cc1nc(C#N)c(N[C@H](C)c2ccccc2)o1 ZINC000026688776 398100111 /nfs/dbraw/zinc/10/01/11/398100111.db2.gz JJWVLCGNJDEDBF-SECBINFHSA-N 0 0 227.267 3.028 50 30 BGEARN Cc1nc(C#N)c(N[C@@H](C)c2ccccc2)o1 ZINC000026688781 343108049 /nfs/dbraw/zinc/10/80/49/343108049.db2.gz JJWVLCGNJDEDBF-VIFPVBQESA-N 0 0 227.267 3.028 50 30 BGEARN N#Cc1ccc(NCc2ccc(Cl)s2)nc1 ZINC000026727315 181123672 /nfs/dbraw/zinc/12/36/72/181123672.db2.gz JOWBDDSASQFFBU-UHFFFAOYSA-N 0 0 249.726 3.280 50 30 BGEARN CC(=O)/C=C/c1cc(Br)ccc1F ZINC000026827926 219816837 /nfs/dbraw/zinc/81/68/37/219816837.db2.gz ZSOMEPSFKDCBMZ-NSCUHMNNSA-N 0 0 243.075 3.190 50 30 BGEARN CCSc1oc(-c2ccccc2)nc1C#N ZINC000027062054 360514084 /nfs/dbraw/zinc/51/40/84/360514084.db2.gz KHGNDVAIZOKBSM-UHFFFAOYSA-N 0 0 230.292 3.325 50 30 BGEARN C(=CN=Nc1ccccn1)Cc1ccccc1 ZINC000027475208 388579655 /nfs/dbraw/zinc/57/96/55/388579655.db2.gz CITCEBRFNSOUAT-LVEAOLTQSA-N 0 0 223.279 3.193 50 30 BGEARN C[C@H](C#N)Sc1nc(-c2ccccc2)c[nH]1 ZINC000027659885 343123278 /nfs/dbraw/zinc/12/32/78/343123278.db2.gz GSKWTRIQQDKILZ-SECBINFHSA-N 0 0 229.308 3.081 50 30 BGEARN C[C@@H](C#N)Sc1nc(-c2ccccc2)c[nH]1 ZINC000027659886 175598288 /nfs/dbraw/zinc/59/82/88/175598288.db2.gz GSKWTRIQQDKILZ-VIFPVBQESA-N 0 0 229.308 3.081 50 30 BGEARN CC(C)(C)c1nc(C#N)c(NCc2ccco2)o1 ZINC000027663498 370135840 /nfs/dbraw/zinc/13/58/40/370135840.db2.gz XCVPQDOVKQERQN-UHFFFAOYSA-N 0 0 245.282 3.049 50 30 BGEARN CCc1nc(C#N)c(Nc2ccc(C)cc2)o1 ZINC000027663565 187255507 /nfs/dbraw/zinc/25/55/07/187255507.db2.gz CNBCEQWBHDHWLN-UHFFFAOYSA-N 0 0 227.267 3.161 50 30 BGEARN Cc1cc(COc2ccc(C#N)cc2Cl)no1 ZINC000028141940 178049754 /nfs/dbraw/zinc/04/97/54/178049754.db2.gz UIWMGNKBLWZRHN-UHFFFAOYSA-N 0 0 248.669 3.087 50 30 BGEARN N#CC1(c2cccc3ccccc32)CCOCC1 ZINC000028286115 181031380 /nfs/dbraw/zinc/03/13/80/181031380.db2.gz FIBBXSSLJAIEQW-UHFFFAOYSA-N 0 0 237.302 3.412 50 30 BGEARN Cc1ccc(-n2c(N)c3ccccc3c2C#N)cc1 ZINC000028294318 178346437 /nfs/dbraw/zinc/34/64/37/178346437.db2.gz WPPKFYXENIXNGB-UHFFFAOYSA-N 0 0 247.301 3.393 50 30 BGEARN O=C1CCCc2nc(C#Cc3ccccc3)ccc21 ZINC000028967975 356676614 /nfs/dbraw/zinc/67/66/14/356676614.db2.gz XOUDFZJCSDKXLG-UHFFFAOYSA-N 0 0 247.297 3.000 50 30 in-vivo BGEARN CC(C)(C#N)c1ccc(NC(=O)C2CCC2)cc1 ZINC000029150552 358445613 /nfs/dbraw/zinc/44/56/13/358445613.db2.gz YSXCJIYINICTSK-UHFFFAOYSA-N 0 0 242.322 3.226 50 30 BGEARN CC(=O)/C=C1\N(C)c2ccc(C)cc2C1(C)C ZINC000030734561 188110488 /nfs/dbraw/zinc/11/04/88/188110488.db2.gz FRBPMCJBOQULJX-ZROIWOOFSA-N 0 0 229.323 3.195 50 30 BGEARN C(=NNc1ccc2ccccc2n1)c1ccncc1 ZINC000030734579 166230376 /nfs/dbraw/zinc/23/03/76/166230376.db2.gz XFJYFGPKADPPTR-BOPFTXTBSA-N 0 0 248.289 3.076 50 30 BGEARN Cc1ccc(C(=O)c2ccccc2C#N)cc1 ZINC000030822821 188465971 /nfs/dbraw/zinc/46/59/71/188465971.db2.gz XPRGXOQEPPWYAD-UHFFFAOYSA-N 0 0 221.259 3.098 50 30 BGEARN C[C@@H]1CCC/C(=C\c2ccccc2)C1=O ZINC000031342992 176062387 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C#Cc1cccc(NC(=O)/C=C\c2ccccc2)c1 ZINC000032168000 187371794 /nfs/dbraw/zinc/37/17/94/187371794.db2.gz VHAFVXHVJKXOLG-QXMHVHEDSA-N 0 0 247.297 3.320 50 30 BGEARN C#Cc1ccc(C#Cc2ccc(OC)cc2)cc1 ZINC000032296661 356696563 /nfs/dbraw/zinc/69/65/63/356696563.db2.gz KWIPNKXHVQSGMO-UHFFFAOYSA-N 0 0 232.282 3.076 50 30 BGEARN N#Cc1ccc(-c2cccc(-c3cc[nH]n3)c2)nc1 ZINC000032498364 181094865 /nfs/dbraw/zinc/09/48/65/181094865.db2.gz BMERQTBANIIULW-UHFFFAOYSA-N 0 0 246.273 3.010 50 30 BGEARN CC(=O)c1ccccc1-c1nc(C)ccc1C#N ZINC000032558400 384265818 /nfs/dbraw/zinc/26/58/18/384265818.db2.gz OXBRRQVZYLENRW-UHFFFAOYSA-N 0 0 236.274 3.131 50 30 BGEARN N#Cc1cccnc1-c1ccc(-c2cc[nH]n2)cc1 ZINC000032576357 181151072 /nfs/dbraw/zinc/15/10/72/181151072.db2.gz YNVVLRVXOMCQKQ-UHFFFAOYSA-N 0 0 246.273 3.010 50 30 BGEARN COc1ccc(F)cc1-c1nc(C)ccc1C#N ZINC000032603458 175127191 /nfs/dbraw/zinc/12/71/91/175127191.db2.gz GUBULTAPLUTPNK-UHFFFAOYSA-N 0 0 242.253 3.076 50 30 BGEARN C=CCNC(=O)c1sc2ccsc2c1C ZINC000032649625 166395136 /nfs/dbraw/zinc/39/51/36/166395136.db2.gz ACBHHTSGZGELIX-UHFFFAOYSA-N 0 0 237.349 3.187 50 30 BGEARN Clc1cccc(CN=Nc2nccs2)c1 ZINC000032653935 343239417 /nfs/dbraw/zinc/23/94/17/343239417.db2.gz YLMKEUXFUDNJNG-QPEQYQDCSA-N 0 0 237.715 3.243 50 30 aggregator BGEARN O=C(/C=C/c1ccccc1F)c1cccc(O)c1 ZINC000032665931 387388807 /nfs/dbraw/zinc/38/88/07/387388807.db2.gz RORKPAFAGITOSL-CMDGGOBGSA-N 0 0 242.249 3.427 50 30 BGEARN CN1c2ccccc2C(C)(C)/C1=C/C(=O)C1CC1 ZINC000032694273 172958666 /nfs/dbraw/zinc/95/86/66/172958666.db2.gz LMRHSOASWKBFFS-GDNBJRDFSA-N 0 0 241.334 3.277 50 30 BGEARN CCCCCCNC(=O)Nc1ccc(C#N)cc1 ZINC000032779405 342874718 /nfs/dbraw/zinc/87/47/18/342874718.db2.gz MURUPYXWGHTURO-UHFFFAOYSA-N 0 0 245.326 3.260 50 30 BGEARN CCCN(CCC)C(=O)Nc1ccc(C#N)cc1 ZINC000032779432 169142731 /nfs/dbraw/zinc/14/27/31/169142731.db2.gz OKLFNENKEIAISX-UHFFFAOYSA-N 0 0 245.326 3.212 50 30 BGEARN C=CCN(Cc1ccccc1)C(=O)c1ccoc1 ZINC000032809534 166347656 /nfs/dbraw/zinc/34/76/56/166347656.db2.gz FOSHMEXTKMKNTB-UHFFFAOYSA-N 0 0 241.290 3.108 50 30 BGEARN C=C(C)CSc1nc(C)c(C(C)=O)cc1C#N ZINC000032865447 187372378 /nfs/dbraw/zinc/37/23/78/187372378.db2.gz ZZHJCWNOBLGOOR-UHFFFAOYSA-N 0 0 246.335 3.133 50 30 BGEARN N#Cc1ccc(N[C@@H]2CCc3ccccc32)nc1 ZINC000032869678 181125760 /nfs/dbraw/zinc/12/57/60/181125760.db2.gz FSMCYJQQKWBKQF-CQSZACIVSA-N 0 0 235.290 3.053 50 30 BGEARN N#Cc1ccc(N[C@H]2CCc3ccccc32)nc1 ZINC000032869679 181126037 /nfs/dbraw/zinc/12/60/37/181126037.db2.gz FSMCYJQQKWBKQF-AWEZNQCLSA-N 0 0 235.290 3.053 50 30 BGEARN C=C(C)CSc1nnc(C2CCCC2)[nH]1 ZINC000032905051 187372321 /nfs/dbraw/zinc/37/23/21/187372321.db2.gz VSEZCTOKPJPMLH-UHFFFAOYSA-N 0 0 223.345 3.131 50 30 BGEARN N#Cc1cc(Cl)c(C2CC2)nc1Cl ZINC000032911359 181085415 /nfs/dbraw/zinc/08/54/15/181085415.db2.gz RSJNNKDEFYGNAR-UHFFFAOYSA-N 0 0 213.067 3.137 50 30 BGEARN COc1ccc2c(c1)[C@H]1O[C@H]1C1(CCCCC1)O2 ZINC000032917431 175216968 /nfs/dbraw/zinc/21/69/68/175216968.db2.gz 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BGEARN C=CCNC(=O)c1oc2c(cccc2Cl)c1C ZINC000032999825 166395483 /nfs/dbraw/zinc/39/54/83/166395483.db2.gz XKPHUQMWXOFUNM-UHFFFAOYSA-N 0 0 249.697 3.310 50 30 BGEARN COc1ccc(/C=C\C(=O)c2ccc(C)o2)cc1 ZINC000033247241 175048344 /nfs/dbraw/zinc/04/83/44/175048344.db2.gz OFEQQTYRDPCJGU-TWGQIWQCSA-N 0 0 242.274 3.493 50 30 BGEARN CC(=O)/C(=C\N(C)C)Sc1ccc(C)cc1 ZINC000033286869 386034714 /nfs/dbraw/zinc/03/47/14/386034714.db2.gz DSRNZLZIGPMMBK-UKTHLTGXSA-N 0 0 235.352 3.079 50 30 BGEARN CC(C)(O)C(=O)/C=C\c1cccc2ccccc12 ZINC000033294285 344157447 /nfs/dbraw/zinc/15/74/47/344157447.db2.gz WUTWRIGLGRQGBU-KHPPLWFESA-N 0 0 240.302 3.193 50 30 BGEARN N#Cc1ccccc1-c1ccc(/C=C\[N+](=O)[O-])o1 ZINC000033303904 181144139 /nfs/dbraw/zinc/14/41/39/181144139.db2.gz OXMHHJWSOCCTNL-FPLPWBNLSA-N 0 0 240.218 3.066 50 30 BGEARN C#Cc1ccc(C#Cc2ccc(C#C)cc2)cc1 ZINC000033353712 187208374 /nfs/dbraw/zinc/20/83/74/187208374.db2.gz TWIVNHSGJOJLJM-UHFFFAOYSA-N 0 0 226.278 3.049 50 30 BGEARN O=C(/C=C\c1ccc(F)cc1)c1cccnc1 ZINC000033376623 181848519 /nfs/dbraw/zinc/84/85/19/181848519.db2.gz KXDCGTMKWLNPTQ-YVMONPNESA-N 0 0 227.238 3.117 50 30 BGEARN Cc1ccc(/C=C\C(=O)c2ccco2)cc1 ZINC000033378796 178358429 /nfs/dbraw/zinc/35/84/29/178358429.db2.gz PJMCNUJXJJAQBZ-HJWRWDBZSA-N 0 0 212.248 3.484 50 30 BGEARN CC(C)(C)C(=O)C=C(N)C=Cc1ccccc1 ZINC000033388201 187494586 /nfs/dbraw/zinc/49/45/86/187494586.db2.gz VCMCHYDUKRRPDD-ZRQQEUPBSA-N 0 0 229.323 3.158 50 30 BGEARN O=C(/C=C\c1ccco1)c1cccs1 ZINC000033391940 181850565 /nfs/dbraw/zinc/85/05/65/181850565.db2.gz VSMJEICCLQDYQR-WAYWQWQTSA-N 0 0 204.250 3.237 50 30 BGEARN O=C(/C=C\c1cccs1)c1cccnc1 ZINC000033405421 386367760 /nfs/dbraw/zinc/36/77/60/386367760.db2.gz NVUWRNPAXSWQED-WAYWQWQTSA-N 0 0 215.277 3.039 50 30 BGEARN O=C(/C=C\c1cccs1)c1ccc(O)cc1 ZINC000033444812 385234081 /nfs/dbraw/zinc/23/40/81/385234081.db2.gz SZSNJSQYWPJMKW-FPLPWBNLSA-N 0 0 230.288 3.350 50 30 BGEARN CCOc1ccc(-n2c(C)cc(C#N)c2C)cc1 ZINC000033469006 344755515 /nfs/dbraw/zinc/75/55/15/344755515.db2.gz XTJQJJUJUCRZHK-UHFFFAOYSA-N 0 0 240.306 3.365 50 30 BGEARN N#Cc1ccc(/C=C\C(=O)c2cccc(O)c2)cc1 ZINC000033476769 344767583 /nfs/dbraw/zinc/76/75/83/344767583.db2.gz OUNZBMYBJLUXAT-HJWRWDBZSA-N 0 0 249.269 3.160 50 30 BGEARN CN(C)c1ccc(/C=C\C(=O)c2ccco2)cc1 ZINC000033596743 344863773 /nfs/dbraw/zinc/86/37/73/344863773.db2.gz HSRLRBJNFBZQDP-YFHOEESVSA-N 0 0 241.290 3.242 50 30 BGEARN N#Cc1ccc(/C=C\C(=O)c2ccco2)cc1 ZINC000033612252 386048539 /nfs/dbraw/zinc/04/85/39/386048539.db2.gz QABUBCOEYRVELH-FPLPWBNLSA-N 0 0 223.231 3.047 50 30 BGEARN C=CCc1cc(C(=O)OCC)c(C)c(CC)c1O ZINC000033640415 356701432 /nfs/dbraw/zinc/70/14/32/356701432.db2.gz WFSPURUWJRLXJR-UHFFFAOYSA-N 0 0 248.322 3.168 50 30 BGEARN CN(C)c1ccc(C(=O)/C=C\c2ccco2)cc1 ZINC000033662583 322900439 /nfs/dbraw/zinc/90/04/39/322900439.db2.gz UNYGDCTUOSFBMJ-KTKRTIGZSA-N 0 0 241.290 3.242 50 30 BGEARN O=C(/C=C\c1ccc(F)cc1)c1cccc(O)c1 ZINC000033674025 386048558 /nfs/dbraw/zinc/04/85/58/386048558.db2.gz RSHHKKMLRZFLAF-TWGQIWQCSA-N 0 0 242.249 3.427 50 30 BGEARN CC(=O)/C=C/c1ccccc1C(F)(F)F ZINC000033845599 187257768 /nfs/dbraw/zinc/25/77/68/187257768.db2.gz DNMFDFHJWALWGN-VOTSOKGWSA-N 0 0 214.186 3.308 50 30 BGEARN C=C(C)[C@@H]1CC=C(C)C2=CC(=O)CC[C@]21C#N ZINC000033887374 187257183 /nfs/dbraw/zinc/25/71/83/187257183.db2.gz ZGKMAOYWLWHOSB-DZGCQCFKSA-N 0 0 227.307 3.328 50 30 BGEARN O=C(/C=C\c1cccc([N+](=O)[O-])c1)c1ccco1 ZINC000033924422 410522107 /nfs/dbraw/zinc/52/21/07/410522107.db2.gz NSUYUXFCVIEMIN-SREVYHEPSA-N 0 0 243.218 3.084 50 30 BGEARN O=C(/C=C\c1ccc(O)cc1)c1cccs1 ZINC000033926583 646015747 /nfs/dbraw/zinc/01/57/47/646015747.db2.gz MCMNCKMDUDICKW-YVMONPNESA-N 0 0 230.288 3.350 50 30 BGEARN C[C@@H]1CCC/C(=C/c2ccc(O)cc2)C1=O ZINC000033938746 176061115 /nfs/dbraw/zinc/06/11/15/176061115.db2.gz WEAISWDHPIHAKA-WJEYQPDNSA-N 0 0 216.280 3.165 50 30 BGEARN C[C@H]1CCC/C(=C/c2ccc(O)cc2)C1=O ZINC000033938747 177069491 /nfs/dbraw/zinc/06/94/91/177069491.db2.gz WEAISWDHPIHAKA-JMZICWNOSA-N 0 0 216.280 3.165 50 30 BGEARN CC(C)(C)OC(=O)/N=C/c1ccccc1 ZINC000033994139 205462785 /nfs/dbraw/zinc/46/27/85/205462785.db2.gz XFRQMBFCAKTYIV-UKTHLTGXSA-N 0 0 205.257 3.041 50 30 BGEARN CC(C)(C#N)SC(=S)c1ccccc1 ZINC000034050043 343263815 /nfs/dbraw/zinc/26/38/15/343263815.db2.gz IDSLBLWCPSAZBL-UHFFFAOYSA-N 0 0 221.350 3.397 50 30 BGEARN C=CCc1ccc(Br)s1 ZINC000034076594 188233562 /nfs/dbraw/zinc/23/35/62/188233562.db2.gz DCROCGAIWXCJHW-UHFFFAOYSA-N 0 0 203.104 3.239 50 30 BGEARN COc1ccccc1[C@@H](C#N)c1ccccc1 ZINC000034119400 175343407 /nfs/dbraw/zinc/34/34/07/175343407.db2.gz YNNSBGXURZYSCV-AWEZNQCLSA-N 0 0 223.275 3.351 50 30 BGEARN COc1ccccc1[C@H](C#N)c1ccccc1 ZINC000034119401 175351025 /nfs/dbraw/zinc/35/10/25/175351025.db2.gz YNNSBGXURZYSCV-CQSZACIVSA-N 0 0 223.275 3.351 50 30 BGEARN Cc1ccccc1C(=O)c1ccc(C#N)cc1 ZINC000034137311 179253958 /nfs/dbraw/zinc/25/39/58/179253958.db2.gz FEWUACDGESCRIY-UHFFFAOYSA-N 0 0 221.259 3.098 50 30 BGEARN C=C1C[C@@]2(CCCCc3ccccc32)OC1=O ZINC000034146581 368374374 /nfs/dbraw/zinc/37/43/74/368374374.db2.gz VOXBUPWEJYMUMO-OAHLLOKOSA-N 0 0 228.291 3.111 50 30 BGEARN C=C1C[C@]2(CCCCc3ccccc32)OC1=O ZINC000034146582 343265526 /nfs/dbraw/zinc/26/55/26/343265526.db2.gz VOXBUPWEJYMUMO-HNNXBMFYSA-N 0 0 228.291 3.111 50 30 BGEARN C=C[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000034202424 384263167 /nfs/dbraw/zinc/26/31/67/384263167.db2.gz OOYLKAHPLMLJPK-SNVBAGLBSA-N 0 0 213.321 3.112 50 30 BGEARN C=C[C@@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000034202425 387118851 /nfs/dbraw/zinc/11/88/51/387118851.db2.gz OOYLKAHPLMLJPK-JTQLQIEISA-N 0 0 213.321 3.112 50 30 BGEARN C#CCC[C@]12CCC[C@H]1C(=O)CC2(C)C ZINC000034215750 166152093 /nfs/dbraw/zinc/15/20/93/166152093.db2.gz ZHOYNLMFZPBPDN-FZMZJTMJSA-N 0 0 204.313 3.185 50 30 BGEARN C(=[NH+][N-]c1nc2ccccc2o1)c1ccccc1 ZINC000034257527 386075220 /nfs/dbraw/zinc/07/52/20/386075220.db2.gz CEWLTJQGIPIEPF-GDNBJRDFSA-N 0 0 237.262 3.274 50 30 BGEARN C=C[C@@]1(C(F)(F)F)O[C@H]1c1ccccc1 ZINC000034278992 387120036 /nfs/dbraw/zinc/12/00/36/387120036.db2.gz WCHCVYVBILPZQC-VHSXEESVSA-N 0 0 214.186 3.245 50 30 BGEARN C=C[C@]1(C(F)(F)F)O[C@H]1c1ccccc1 ZINC000034278993 387120057 /nfs/dbraw/zinc/12/00/57/387120057.db2.gz WCHCVYVBILPZQC-UWVGGRQHSA-N 0 0 214.186 3.245 50 30 BGEARN C=C[C@@]1(C(F)(F)F)O[C@@H]1c1ccccc1 ZINC000034278994 387119348 /nfs/dbraw/zinc/11/93/48/387119348.db2.gz WCHCVYVBILPZQC-NXEZZACHSA-N 0 0 214.186 3.245 50 30 BGEARN C=C[C@]1(C(F)(F)F)O[C@@H]1c1ccccc1 ZINC000034278995 187208277 /nfs/dbraw/zinc/20/82/77/187208277.db2.gz WCHCVYVBILPZQC-ZJUUUORDSA-N 0 0 214.186 3.245 50 30 BGEARN CC(=O)C1=Cc2cc(Cl)cc(C)c2OC1 ZINC000034304373 538866776 /nfs/dbraw/zinc/86/67/76/538866776.db2.gz GPYOAUZYSFQVHK-UHFFFAOYSA-N 0 0 222.671 3.013 50 30 BGEARN N#Cc1ccc(Br)c2ccccc12 ZINC000034338668 181096390 /nfs/dbraw/zinc/09/63/90/181096390.db2.gz ITKIWUNXKKMMSE-UHFFFAOYSA-N 0 0 232.080 3.474 50 30 BGEARN N#Cc1ccc2cc(Br)ccc2c1 ZINC000034338670 346248737 /nfs/dbraw/zinc/24/87/37/346248737.db2.gz BIIXVAHSLRLVJB-UHFFFAOYSA-N 0 0 232.080 3.474 50 30 BGEARN C=C(C)[C@@H]1CC[C@]2(C)C(=C(C)C(=O)C[C@H]2O)C1 ZINC000034345480 346249818 /nfs/dbraw/zinc/24/98/18/346249818.db2.gz MROVETGJOLYNJI-KCPJHIHWSA-N 0 0 234.339 3.019 50 30 BGEARN N#Cc1ccc(C(F)(F)C(F)(F)F)cc1 ZINC000034363441 187257421 /nfs/dbraw/zinc/25/74/21/187257421.db2.gz RTEHQGJAXQGXIW-UHFFFAOYSA-N 0 0 221.128 3.212 50 30 BGEARN COc1ccc(/C=N/C(=O)OC(C)(C)C)cc1 ZINC000034409385 175049070 /nfs/dbraw/zinc/04/90/70/175049070.db2.gz OLARTLQIVCKFTH-NTEUORMPSA-N 0 0 235.283 3.049 50 30 BGEARN N#CCc1ccc(Cl)c(Br)c1 ZINC000034457555 343271476 /nfs/dbraw/zinc/27/14/76/343271476.db2.gz MHPCTXBOVJTCKT-UHFFFAOYSA-N 0 0 230.492 3.169 50 30 BGEARN N#Cc1ccc(C(=O)c2cccc(Cl)c2)cc1 ZINC000034458230 346285713 /nfs/dbraw/zinc/28/57/13/346285713.db2.gz ZBPCMVUHBDEGPG-UHFFFAOYSA-N 0 0 241.677 3.443 50 30 BGEARN C=C[C@@H](Cc1ccccc1)NC(=O)OC(C)(C)C ZINC000034484077 356702173 /nfs/dbraw/zinc/70/21/73/356702173.db2.gz WNAHEVXTGAEKIY-ZDUSSCGKSA-N 0 0 247.338 3.308 50 30 BGEARN N#Cc1ccc(OCc2ccccc2)cc1F ZINC000034485318 181128311 /nfs/dbraw/zinc/12/83/11/181128311.db2.gz FNDBNJUWRRLOHU-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN C=C[C@@H](NC(=O)OC(C)(C)C)c1ccccc1 ZINC000034485435 191043187 /nfs/dbraw/zinc/04/31/87/191043187.db2.gz MJONRYITNFCZGQ-GFCCVEGCSA-N 0 0 233.311 3.438 50 30 BGEARN C=CCC[C@H](O)c1ccc(Br)cc1 ZINC000034511286 166303914 /nfs/dbraw/zinc/30/39/14/166303914.db2.gz YLEKBWCBWPNKNQ-NSHDSACASA-N 0 0 241.128 3.449 50 30 BGEARN C=CCC[C@@H](O)c1ccc(Br)cc1 ZINC000034511287 166297914 /nfs/dbraw/zinc/29/79/14/166297914.db2.gz YLEKBWCBWPNKNQ-LLVKDONJSA-N 0 0 241.128 3.449 50 30 BGEARN N#Cc1c(F)c(Cl)ccc1C(F)(F)F ZINC000034558896 181072995 /nfs/dbraw/zinc/07/29/95/181072995.db2.gz AVIILPWTQMSBOW-UHFFFAOYSA-N 0 0 223.556 3.370 50 30 BGEARN CCOC(=O)[C@H](C#N)c1cccc2ccccc21 ZINC000034606826 170263823 /nfs/dbraw/zinc/26/38/23/170263823.db2.gz KKTUFQSUPDWXSB-CQSZACIVSA-N 0 0 239.274 3.010 50 30 BGEARN CC(C)Cc1ccc([C@@]2(C)O[C@@H]2C#N)cc1 ZINC000034619945 637390846 /nfs/dbraw/zinc/39/08/46/637390846.db2.gz BPEPSTZEYONRAQ-ZIAGYGMSSA-N 0 0 215.296 3.023 50 30 BGEARN N#CC1(c2ccc(Br)c(F)c2)CC1 ZINC000034639061 181030550 /nfs/dbraw/zinc/03/05/50/181030550.db2.gz KVWJVBSLLYGPIM-UHFFFAOYSA-N 0 0 240.075 3.143 50 30 BGEARN Clc1ccc(CN=Nc2ccccn2)cc1 ZINC000034719044 343278019 /nfs/dbraw/zinc/27/80/19/343278019.db2.gz UJJDNCIXHPXARW-DHDCSXOGSA-N 0 0 231.686 3.181 50 30 BGEARN O=C(/C=C\c1ccccc1)c1ccc([N+](=O)[O-])o1 ZINC000034861648 645718770 /nfs/dbraw/zinc/71/87/70/645718770.db2.gz KDIHAKUWMDHRPK-SREVYHEPSA-N 0 0 243.218 3.084 50 30 BGEARN N#C[C@H](c1ccccc1)N1CCCCCC1 ZINC000034924992 526511081 /nfs/dbraw/zinc/51/10/81/526511081.db2.gz MDTVIWLDOORMEX-CQSZACIVSA-N 0 0 214.312 3.127 50 30 BGEARN N#C[C@@H](c1ccccc1)N1CCCCCC1 ZINC000034924993 526497583 /nfs/dbraw/zinc/49/75/83/526497583.db2.gz MDTVIWLDOORMEX-AWEZNQCLSA-N 0 0 214.312 3.127 50 30 BGEARN CN(C)[C@@H](C#N)c1cc(Cl)ccc1Cl ZINC000034936200 343280809 /nfs/dbraw/zinc/28/08/09/343280809.db2.gz AARSOCYAXYEMJB-JTQLQIEISA-N 0 0 229.110 3.120 50 30 BGEARN CN(C)[C@H](C#N)c1cc(Cl)ccc1Cl ZINC000034936201 343280898 /nfs/dbraw/zinc/28/08/98/343280898.db2.gz AARSOCYAXYEMJB-SNVBAGLBSA-N 0 0 229.110 3.120 50 30 BGEARN COc1ccccc1C1(C#N)CCCCC1 ZINC000034940481 175319673 /nfs/dbraw/zinc/31/96/73/175319673.db2.gz QDRUEIMSMJUNNT-UHFFFAOYSA-N 0 0 215.296 3.421 50 30 BGEARN COc1ccccc1C1(C#N)CCCC1 ZINC000034940482 175319654 /nfs/dbraw/zinc/31/96/54/175319654.db2.gz LKNOXTVAKREZET-UHFFFAOYSA-N 0 0 201.269 3.031 50 30 BGEARN N#CC1(c2cccc(C(F)(F)F)c2)CC1 ZINC000034940487 181031678 /nfs/dbraw/zinc/03/16/78/181031678.db2.gz CRIZCGCPHXFSCH-UHFFFAOYSA-N 0 0 211.186 3.261 50 30 BGEARN O=C(/C=C\c1ccccc1F)c1ccc(O)cc1 ZINC000034953954 636228314 /nfs/dbraw/zinc/22/83/14/636228314.db2.gz KUSJMTSFPIXTSJ-YFHOEESVSA-N 0 0 242.249 3.427 50 30 BGEARN C[C@H](S)c1ccccc1Br ZINC000034957581 177026344 /nfs/dbraw/zinc/02/63/44/177026344.db2.gz NYXXUCFWWDLZCK-LURJTMIESA-N 0 0 217.131 3.440 50 30 BGEARN C[C@@H](S)c1ccccc1Br ZINC000034957582 176007206 /nfs/dbraw/zinc/00/72/06/176007206.db2.gz NYXXUCFWWDLZCK-ZCFIWIBFSA-N 0 0 217.131 3.440 50 30 BGEARN N#Cc1ccc(OC/C=C/c2ccccc2)nc1 ZINC000034958429 188285274 /nfs/dbraw/zinc/28/52/74/188285274.db2.gz OFXRUXUYCIUOAG-QPJJXVBHSA-N 0 0 236.274 3.045 50 30 BGEARN CCNc1ccc(C#N)c(C(F)(F)F)c1 ZINC000034960768 351366473 /nfs/dbraw/zinc/36/64/73/351366473.db2.gz QUWSCCMBFICRIS-UHFFFAOYSA-N 0 0 214.190 3.009 50 30 BGEARN CC(C)C(=O)[C@@H](C#N)c1ccc(Cl)cc1 ZINC000034975633 359999631 /nfs/dbraw/zinc/99/96/31/359999631.db2.gz KENBWTPYJULPQJ-NSHDSACASA-N 0 0 221.687 3.172 50 30 BGEARN CC(C)C(=O)[C@H](C#N)c1ccc(Cl)cc1 ZINC000034975634 359999999 /nfs/dbraw/zinc/99/99/99/359999999.db2.gz KENBWTPYJULPQJ-LLVKDONJSA-N 0 0 221.687 3.172 50 30 BGEARN CCC(=O)[C@@H](C#N)c1cccc(C(F)(F)F)c1 ZINC000034975700 323938876 /nfs/dbraw/zinc/93/88/76/323938876.db2.gz NKCVQEJUZMETHE-JTQLQIEISA-N 0 0 241.212 3.292 50 30 BGEARN CCC(=O)[C@H](C#N)c1cccc(C(F)(F)F)c1 ZINC000034975702 323939074 /nfs/dbraw/zinc/93/90/74/323939074.db2.gz NKCVQEJUZMETHE-SNVBAGLBSA-N 0 0 241.212 3.292 50 30 BGEARN N#Cc1c(F)cccc1NCc1ccc(F)cc1 ZINC000035133945 181076301 /nfs/dbraw/zinc/07/63/01/181076301.db2.gz WPGLYYLWWAAOTF-UHFFFAOYSA-N 0 0 244.244 3.449 50 30 BGEARN CCC(CC)Nc1cccc(F)c1C#N ZINC000035133946 168394424 /nfs/dbraw/zinc/39/44/24/168394424.db2.gz LTBZPAPWFXNAMC-UHFFFAOYSA-N 0 0 206.264 3.298 50 30 BGEARN CC(C)CCNc1cccc(F)c1C#N ZINC000035133949 166867789 /nfs/dbraw/zinc/86/77/89/166867789.db2.gz BIUFRFJKBDXUFX-UHFFFAOYSA-N 0 0 206.264 3.155 50 30 BGEARN CCCCCNc1cccc(F)c1C#N ZINC000035134916 355842492 /nfs/dbraw/zinc/84/24/92/355842492.db2.gz HFIQQZUGDWIARZ-UHFFFAOYSA-N 0 0 206.264 3.299 50 30 BGEARN N#Cc1c(F)cccc1NCc1ccccc1 ZINC000035134923 181076125 /nfs/dbraw/zinc/07/61/25/181076125.db2.gz NKOTUUJDQUDUQH-UHFFFAOYSA-N 0 0 226.254 3.309 50 30 BGEARN N#Cc1c(F)cccc1NC1CCCC1 ZINC000035134938 181076408 /nfs/dbraw/zinc/07/64/08/181076408.db2.gz IWJBAFGKMZGOJN-UHFFFAOYSA-N 0 0 204.248 3.052 50 30 BGEARN CC(C)[C@@H](C)Nc1cccc(F)c1C#N ZINC000035134951 167388300 /nfs/dbraw/zinc/38/83/00/167388300.db2.gz RXJLDKHFLKFRLL-SECBINFHSA-N 0 0 206.264 3.154 50 30 BGEARN CC(C)[C@H](C)Nc1cccc(F)c1C#N ZINC000035134952 187594651 /nfs/dbraw/zinc/59/46/51/187594651.db2.gz RXJLDKHFLKFRLL-VIFPVBQESA-N 0 0 206.264 3.154 50 30 BGEARN N#Cc1c(F)cccc1NCc1cccc(F)c1 ZINC000035237050 181076129 /nfs/dbraw/zinc/07/61/29/181076129.db2.gz UNGQYRDCPLVQEJ-UHFFFAOYSA-N 0 0 244.244 3.449 50 30 BGEARN C=CCc1ccc(Br)nc1Cl ZINC000035270465 188284887 /nfs/dbraw/zinc/28/48/87/188284887.db2.gz CUWURFDLPNVNQR-UHFFFAOYSA-N 0 0 232.508 3.226 50 30 BGEARN COc1ccc(Cc2ccc(F)cc2)cc1C#N ZINC000035326182 188284679 /nfs/dbraw/zinc/28/46/79/188284679.db2.gz BYRQVLWFZKVFDN-UHFFFAOYSA-N 0 0 241.265 3.297 50 30 BGEARN N#Cc1cc(F)c(Br)cc1Cl ZINC000035635684 181087476 /nfs/dbraw/zinc/08/74/76/181087476.db2.gz QRVZOLCBNJYMJK-UHFFFAOYSA-N 0 0 234.455 3.113 50 30 BGEARN CC(C)(C)OC(=O)Nc1cccc(F)c1C#N ZINC000036157046 387786772 /nfs/dbraw/zinc/78/67/72/387786772.db2.gz URZIIFNBWLCXJJ-UHFFFAOYSA-N 0 0 236.246 3.044 50 30 BGEARN C[C@H](Nc1ncccc1C#N)c1ccc(F)cc1 ZINC000036226923 360743992 /nfs/dbraw/zinc/74/39/92/360743992.db2.gz LPIIFVRHPABBQQ-JTQLQIEISA-N 0 0 241.269 3.265 50 30 BGEARN C[C@@H](Nc1ncccc1C#N)c1ccc(F)cc1 ZINC000036226925 360743664 /nfs/dbraw/zinc/74/36/64/360743664.db2.gz LPIIFVRHPABBQQ-SNVBAGLBSA-N 0 0 241.269 3.265 50 30 BGEARN CC(=O)/C=C/C=C1/N(C)c2ccccc2C1(C)C ZINC000036294037 343314286 /nfs/dbraw/zinc/31/42/86/343314286.db2.gz HBKYTZJPJFSCEF-XHBXSBNISA-N 0 0 241.334 3.443 50 30 BGEARN N#Cc1c(F)cccc1Oc1ccc(N)cc1 ZINC000036306528 181077502 /nfs/dbraw/zinc/07/75/02/181077502.db2.gz WVIYONKOBSTSQQ-UHFFFAOYSA-N 0 0 228.226 3.072 50 30 BGEARN CCC(=O)n1cc(C#N)c2ccc(Cl)cc21 ZINC000036365627 168259592 /nfs/dbraw/zinc/25/95/92/168259592.db2.gz MYNMVJDCEILRSX-UHFFFAOYSA-N 0 0 232.670 3.217 50 30 BGEARN C[C@@H]1CC/C(=C/c2ccccc2)C(=O)C1 ZINC000036378931 176056414 /nfs/dbraw/zinc/05/64/14/176056414.db2.gz VRMVOSCKNKKXDP-COVOJHCQSA-N 0 0 200.281 3.459 50 30 BGEARN C[C@H]1CC/C(=C/c2ccccc2)C(=O)C1 ZINC000036378933 177066478 /nfs/dbraw/zinc/06/64/78/177066478.db2.gz VRMVOSCKNKKXDP-KBICQTFXSA-N 0 0 200.281 3.459 50 30 BGEARN CC(=O)[C@@H](C#N)c1c(Cl)cccc1Cl ZINC000036379621 343317504 /nfs/dbraw/zinc/31/75/04/343317504.db2.gz HZFPWBVJYDZQSF-SSDOTTSWSA-N 0 0 228.078 3.190 50 30 BGEARN CC(=O)[C@H](C#N)c1c(Cl)cccc1Cl ZINC000036379622 190987171 /nfs/dbraw/zinc/98/71/71/190987171.db2.gz HZFPWBVJYDZQSF-ZETCQYMHSA-N 0 0 228.078 3.190 50 30 BGEARN CC(=O)ON=C1CCC(c2ccccc2)CC1 ZINC000036421309 387866850 /nfs/dbraw/zinc/86/68/50/387866850.db2.gz LOPPAZIOINNCSA-UHFFFAOYSA-N 0 0 231.295 3.263 50 30 BGEARN CC(C)(C)[S@](=O)/N=C/c1ccc(Cl)cc1 ZINC000036457150 368418990 /nfs/dbraw/zinc/41/89/90/368418990.db2.gz YQAZHKMIBKHOJC-XETPBLJFSA-N 0 0 243.759 3.221 50 30 BGEARN CC(C=O)(c1ccccc1)c1ccccc1 ZINC000036467281 385679335 /nfs/dbraw/zinc/67/93/35/385679335.db2.gz HMMWEJUBAXMERM-UHFFFAOYSA-N 0 0 210.276 3.192 50 30 BGEARN CSC(SC)=C1Cc2ccccc2C1=O ZINC000036467947 175443723 /nfs/dbraw/zinc/44/37/23/175443723.db2.gz CTDVSUGJQHQLOL-UHFFFAOYSA-N 0 0 236.361 3.363 50 30 BGEARN N#Cc1ccc(Br)c(Cl)c1F ZINC000036532746 181096512 /nfs/dbraw/zinc/09/65/12/181096512.db2.gz PQFMVBRXNPGOQP-UHFFFAOYSA-N 0 0 234.455 3.113 50 30 BGEARN N#Cc1cc(Cl)cc(Br)c1F ZINC000036532901 181086058 /nfs/dbraw/zinc/08/60/58/181086058.db2.gz RELFACQQRCJQOV-UHFFFAOYSA-N 0 0 234.455 3.113 50 30 BGEARN O/N=C(/Cc1ccccc1)c1cccs1 ZINC000036644271 383904728 /nfs/dbraw/zinc/90/47/28/383904728.db2.gz YUFSIOKDHLZVNH-QBFSEMIESA-N 0 0 217.293 3.169 50 30 BGEARN N#CCc1cc(-c2ccc(Cl)cc2)on1 ZINC000036657699 181046678 /nfs/dbraw/zinc/04/66/78/181046678.db2.gz OCYYBECMRCHNOE-UHFFFAOYSA-N 0 0 218.643 3.061 50 30 BGEARN Cc1cc(Oc2ccc(C#N)cc2)ccc1N ZINC000036667211 178214232 /nfs/dbraw/zinc/21/42/32/178214232.db2.gz AVKCCTDAMNJPLQ-UHFFFAOYSA-N 0 0 224.263 3.241 50 30 BGEARN CC[C@@H](CC#N)NCc1ccc(Cl)cc1 ZINC000036680438 487800513 /nfs/dbraw/zinc/80/05/13/487800513.db2.gz RJHWMRLEPUOUIQ-LBPRGKRZSA-N 0 0 222.719 3.122 50 30 BGEARN CC[C@H](CC#N)NCc1ccc(Cl)cc1 ZINC000036680440 487800563 /nfs/dbraw/zinc/80/05/63/487800563.db2.gz RJHWMRLEPUOUIQ-GFCCVEGCSA-N 0 0 222.719 3.122 50 30 BGEARN Cc1sc(NC2=CC(=O)CCC2)c(C#N)c1C ZINC000036719683 343322862 /nfs/dbraw/zinc/32/28/62/343322862.db2.gz QNDQIRAMOJYGAP-UHFFFAOYSA-N 0 0 246.335 3.285 50 30 BGEARN N#Cc1ccccc1Nc1ccccc1C#N ZINC000036785934 181149336 /nfs/dbraw/zinc/14/93/36/181149336.db2.gz JGNDVMNUMRWBSN-UHFFFAOYSA-N 0 0 219.247 3.174 50 30 BGEARN CC(C)Nc1ccc(C#N)c(C(F)(F)F)c1 ZINC000036805539 167143581 /nfs/dbraw/zinc/14/35/81/167143581.db2.gz OUASCHIBWACYOB-UHFFFAOYSA-N 0 0 228.217 3.397 50 30 BGEARN CC(C)Oc1ccc(C#N)c(C(F)(F)F)c1 ZINC000036805610 167290369 /nfs/dbraw/zinc/29/03/69/167290369.db2.gz ILTGRWJQZVGCQV-UHFFFAOYSA-N 0 0 229.201 3.364 50 30 BGEARN COc1ccccc1Oc1ccc(C#N)cc1F ZINC000036886859 175342965 /nfs/dbraw/zinc/34/29/65/175342965.db2.gz NZFRIAJXZSXISB-UHFFFAOYSA-N 0 0 243.237 3.498 50 30 BGEARN CCNc1ccc(C(F)(F)F)cc1C#N ZINC000036926884 170173480 /nfs/dbraw/zinc/17/34/80/170173480.db2.gz DBNLDMFHCISFSV-UHFFFAOYSA-N 0 0 214.190 3.009 50 30 BGEARN N#C[C@@H](C(=O)C1CCCC1)c1ccccc1 ZINC000036930346 181054813 /nfs/dbraw/zinc/05/48/13/181054813.db2.gz HAZKPNSNJYJYRZ-CYBMUJFWSA-N 0 0 213.280 3.053 50 30 BGEARN N#C[C@H](C(=O)C1CCCC1)c1ccccc1 ZINC000036930347 181062389 /nfs/dbraw/zinc/06/23/89/181062389.db2.gz HAZKPNSNJYJYRZ-ZDUSSCGKSA-N 0 0 213.280 3.053 50 30 BGEARN N#C[C@@H](C(=O)c1ccsc1)c1ccccc1 ZINC000036930398 384980131 /nfs/dbraw/zinc/98/01/31/384980131.db2.gz OGBQTTVGAYEJQA-GFCCVEGCSA-N 0 0 227.288 3.238 50 30 BGEARN N#C[C@H](C(=O)c1ccsc1)c1ccccc1 ZINC000036930399 384978894 /nfs/dbraw/zinc/97/88/94/384978894.db2.gz OGBQTTVGAYEJQA-LBPRGKRZSA-N 0 0 227.288 3.238 50 30 BGEARN CC(C)C(=O)[C@@H](C#N)c1cccc(Cl)c1 ZINC000036930587 360002238 /nfs/dbraw/zinc/00/22/38/360002238.db2.gz PVKHTKVWFVRUDT-NSHDSACASA-N 0 0 221.687 3.172 50 30 BGEARN CC(C)C(=O)[C@H](C#N)c1cccc(Cl)c1 ZINC000036930588 360003167 /nfs/dbraw/zinc/00/31/67/360003167.db2.gz PVKHTKVWFVRUDT-LLVKDONJSA-N 0 0 221.687 3.172 50 30 BGEARN CC(C)CNc1cc(Cl)ccc1C#N ZINC000036954300 167014581 /nfs/dbraw/zinc/01/45/81/167014581.db2.gz WBGJRMXLBINXPW-UHFFFAOYSA-N 0 0 208.692 3.280 50 30 BGEARN N#Cc1ccc(Cl)cc1NCC1CC1 ZINC000036954551 181112079 /nfs/dbraw/zinc/11/20/79/181112079.db2.gz VVWJHPLEPVJCFZ-UHFFFAOYSA-N 0 0 206.676 3.034 50 30 BGEARN CCCCNc1cc(Cl)ccc1C#N ZINC000036954561 388054253 /nfs/dbraw/zinc/05/42/53/388054253.db2.gz ILZILIKSDMDGKK-UHFFFAOYSA-N 0 0 208.692 3.424 50 30 BGEARN N#Cc1cccc(-c2nc3ccccc3[nH]2)c1 ZINC000036962914 188113396 /nfs/dbraw/zinc/11/33/96/188113396.db2.gz UTHJIZFNCKIADR-UHFFFAOYSA-N 0 0 219.247 3.102 50 30 BGEARN CC[C@@H](C)Nc1ccc(C#N)c(Cl)c1 ZINC000036963964 170759706 /nfs/dbraw/zinc/75/97/06/170759706.db2.gz VHOUAWFVLFVBBP-MRVPVSSYSA-N 0 0 208.692 3.422 50 30 BGEARN CC[C@H](C)Nc1ccc(C#N)c(Cl)c1 ZINC000036963965 171349322 /nfs/dbraw/zinc/34/93/22/171349322.db2.gz VHOUAWFVLFVBBP-QMMMGPOBSA-N 0 0 208.692 3.422 50 30 BGEARN CCNc1ccc(C#N)cc1C(F)(F)F ZINC000036973762 187258677 /nfs/dbraw/zinc/25/86/77/187258677.db2.gz SDSNYVQGWAQZGW-UHFFFAOYSA-N 0 0 214.190 3.009 50 30 BGEARN CC[C@@H](C)CNc1ccc(CC#N)cc1 ZINC000037071215 343332703 /nfs/dbraw/zinc/33/27/03/343332703.db2.gz XGIUKWFFMJPUAL-LLVKDONJSA-N 0 0 202.301 3.211 50 30 BGEARN CC[C@H](C)CNc1ccc(CC#N)cc1 ZINC000037071216 171287835 /nfs/dbraw/zinc/28/78/35/171287835.db2.gz XGIUKWFFMJPUAL-NSHDSACASA-N 0 0 202.301 3.211 50 30 BGEARN N#CCc1ccc(NC2CCCC2)cc1 ZINC000037071268 181048389 /nfs/dbraw/zinc/04/83/89/181048389.db2.gz XETJLOFLKZYEPA-UHFFFAOYSA-N 0 0 200.285 3.107 50 30 BGEARN N#CCc1ccc(NC2CCCCC2)cc1 ZINC000037071381 181048415 /nfs/dbraw/zinc/04/84/15/181048415.db2.gz GTEHIRQTNHTJRU-UHFFFAOYSA-N 0 0 214.312 3.497 50 30 BGEARN CCC[C@@H](C)Nc1ccc(CC#N)cc1 ZINC000037071399 169371874 /nfs/dbraw/zinc/37/18/74/169371874.db2.gz GXSMXLLIKXOJDE-LLVKDONJSA-N 0 0 202.301 3.353 50 30 BGEARN CCC[C@H](C)Nc1ccc(CC#N)cc1 ZINC000037071400 383935071 /nfs/dbraw/zinc/93/50/71/383935071.db2.gz GXSMXLLIKXOJDE-NSHDSACASA-N 0 0 202.301 3.353 50 30 BGEARN CCC(CC)Nc1ccc(CC#N)cc1 ZINC000037071450 168394492 /nfs/dbraw/zinc/39/44/92/168394492.db2.gz TUSNVRKZRBEAMR-UHFFFAOYSA-N 0 0 202.301 3.353 50 30 BGEARN N#Cc1ccccc1CSc1ccc(N)cc1 ZINC000037181468 262788152 /nfs/dbraw/zinc/78/81/52/262788152.db2.gz OMSDOTIONDYCKG-UHFFFAOYSA-N 0 0 240.331 3.433 50 30 BGEARN N#Cc1cccc(CSc2ccc(N)cc2)c1 ZINC000037182306 361735911 /nfs/dbraw/zinc/73/59/11/361735911.db2.gz NUYJGGRWZHDNQI-UHFFFAOYSA-N 0 0 240.331 3.433 50 30 BGEARN CC[C@H](Nc1ccc(C#N)cc1)C(C)C ZINC000037212107 361747547 /nfs/dbraw/zinc/74/75/47/361747547.db2.gz WGCIIBHYINWPHY-ZDUSSCGKSA-N 0 0 202.301 3.405 50 30 BGEARN CC[C@@H](Nc1ccc(C#N)cc1)C(C)C ZINC000037212108 361747568 /nfs/dbraw/zinc/74/75/68/361747568.db2.gz WGCIIBHYINWPHY-CYBMUJFWSA-N 0 0 202.301 3.405 50 30 BGEARN CN(C)[C@@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000037354808 172519039 /nfs/dbraw/zinc/51/90/39/172519039.db2.gz KRBGSLXXXPPRDV-JTQLQIEISA-N 0 0 229.110 3.120 50 30 BGEARN CN(C)[C@H](C#N)c1ccc(Cl)c(Cl)c1 ZINC000037354810 343343482 /nfs/dbraw/zinc/34/34/82/343343482.db2.gz KRBGSLXXXPPRDV-SNVBAGLBSA-N 0 0 229.110 3.120 50 30 BGEARN N#CCSc1ccccc1Br ZINC000037374988 388813620 /nfs/dbraw/zinc/81/36/20/388813620.db2.gz ZLVOQOJLQVVJCG-UHFFFAOYSA-N 0 0 228.114 3.065 50 30 BGEARN N#CC1(c2cccc(Br)c2)CCC1 ZINC000037382598 181031859 /nfs/dbraw/zinc/03/18/59/181031859.db2.gz DXDKVAHRJJAWOH-UHFFFAOYSA-N 0 0 236.112 3.394 50 30 BGEARN N#CC1(c2cccc(Br)c2)CC1 ZINC000037382602 181031720 /nfs/dbraw/zinc/03/17/20/181031720.db2.gz VHNBUFCWKWBTIZ-UHFFFAOYSA-N 0 0 222.085 3.004 50 30 BGEARN N#Cc1cccnc1NC1CCCCCC1 ZINC000037387343 181152044 /nfs/dbraw/zinc/15/20/44/181152044.db2.gz QAGMFQFWFRWJDH-UHFFFAOYSA-N 0 0 215.300 3.088 50 30 BGEARN N#Cc1ccc(-c2nc3ccccc3[nH]2)cc1 ZINC000037387640 190988112 /nfs/dbraw/zinc/98/81/12/190988112.db2.gz INIBMZLOCLDDMA-UHFFFAOYSA-N 0 0 219.247 3.102 50 30 BGEARN N#Cc1ccc(NC2CCCCCC2)nc1 ZINC000037389216 181119746 /nfs/dbraw/zinc/11/97/46/181119746.db2.gz ONFNZZROLYFUDB-UHFFFAOYSA-N 0 0 215.300 3.088 50 30 BGEARN CCCCNc1ccc(C#N)c(Cl)c1 ZINC000037393209 388697089 /nfs/dbraw/zinc/69/70/89/388697089.db2.gz LZCCVFKQWWHINU-UHFFFAOYSA-N 0 0 208.692 3.424 50 30 BGEARN CC(C)CNc1ccc(C#N)c(Cl)c1 ZINC000037393332 167016586 /nfs/dbraw/zinc/01/65/86/167016586.db2.gz CLGHCHSOQAEPTK-UHFFFAOYSA-N 0 0 208.692 3.280 50 30 BGEARN N#Cc1ccc(Oc2ccccc2O)c(F)c1 ZINC000037674619 364475823 /nfs/dbraw/zinc/47/58/23/364475823.db2.gz OCEOHJLRTQYDSB-UHFFFAOYSA-N 0 0 229.210 3.195 50 30 BGEARN Cc1cc(C#N)ccc1Oc1ccc(O)cc1 ZINC000037732779 364559150 /nfs/dbraw/zinc/55/91/50/364559150.db2.gz YMYZISJEPBXEIZ-UHFFFAOYSA-N 0 0 225.247 3.365 50 30 BGEARN Cc1cc(C#N)ccc1N1CCC[C@H](C)C1 ZINC000037732801 132344979 /nfs/dbraw/zinc/34/49/79/132344979.db2.gz BRHRVBDLWATAHD-NSHDSACASA-N 0 0 214.312 3.103 50 30 BGEARN Cc1cc(C#N)ccc1N1CCC[C@@H](C)C1 ZINC000037732802 132345063 /nfs/dbraw/zinc/34/50/63/132345063.db2.gz BRHRVBDLWATAHD-LLVKDONJSA-N 0 0 214.312 3.103 50 30 BGEARN Cc1cc(C#N)ccc1N1CCCCCC1 ZINC000037732803 364559195 /nfs/dbraw/zinc/55/91/95/364559195.db2.gz KJIYIRZMKKGPSN-UHFFFAOYSA-N 0 0 214.312 3.247 50 30 BGEARN N#Cc1cccc(CNc2cccc3n[nH]cc32)c1 ZINC000037783854 364787155 /nfs/dbraw/zinc/78/71/55/364787155.db2.gz HGIVWVPNPSOGMH-UHFFFAOYSA-N 0 0 248.289 3.047 50 30 BGEARN N#Cc1ccc(CNc2cccc3n[nH]cc32)cc1 ZINC000037783864 388426828 /nfs/dbraw/zinc/42/68/28/388426828.db2.gz LNSRKEAKHZLNAW-UHFFFAOYSA-N 0 0 248.289 3.047 50 30 BGEARN Cc1cc(SCC#N)nc2ccccc12 ZINC000037868020 178218096 /nfs/dbraw/zinc/21/80/96/178218096.db2.gz HXAGEYVSGDPACT-UHFFFAOYSA-N 0 0 214.293 3.159 50 30 BGEARN CCC(C#N)(CC)c1ccc(OC)c(OC)c1 ZINC000037934406 168260972 /nfs/dbraw/zinc/26/09/72/168260972.db2.gz OUIZGIDKSQXOMA-UHFFFAOYSA-N 0 0 233.311 3.285 50 30 BGEARN CC(C)(C#N)c1cccc(Br)c1 ZINC000037934443 343361885 /nfs/dbraw/zinc/36/18/85/343361885.db2.gz NKECRCMIFURWMK-UHFFFAOYSA-N 0 0 224.101 3.250 50 30 BGEARN CC(C)[C@@](C)(C#N)Nc1ccccc1F ZINC000037938847 190990986 /nfs/dbraw/zinc/99/09/86/190990986.db2.gz MBLQZMLENDNWDJ-GFCCVEGCSA-N 0 0 206.264 3.176 50 30 BGEARN CC(C)[C@](C)(C#N)Nc1ccccc1F ZINC000037938848 343361891 /nfs/dbraw/zinc/36/18/91/343361891.db2.gz MBLQZMLENDNWDJ-LBPRGKRZSA-N 0 0 206.264 3.176 50 30 BGEARN N#Cc1ccc(Oc2cccc([N+](=O)[O-])c2)cc1 ZINC000037986961 187599198 /nfs/dbraw/zinc/59/91/98/187599198.db2.gz JAFQJTOXYUBTIE-UHFFFAOYSA-N 0 0 240.218 3.259 50 30 BGEARN CS/C(=N\c1ccc(Cl)cc1)N(C)C ZINC000038139107 384075824 /nfs/dbraw/zinc/07/58/24/384075824.db2.gz OWYIYYHCFABRSL-BENRWUELSA-N 0 0 228.748 3.252 50 30 BGEARN CCO/C=C(/C(=O)C(F)(F)F)c1ccccc1 ZINC000038272742 170179713 /nfs/dbraw/zinc/17/97/13/170179713.db2.gz LDZWIXFLGQQRLL-CSKARUKUSA-N 0 0 244.212 3.195 50 30 BGEARN CCCCc1ccc(N/C=N\O)c(C)c1 ZINC000038337299 169021258 /nfs/dbraw/zinc/02/12/58/169021258.db2.gz LYNOGBKNFIHKLE-UHFFFAOYSA-N 0 0 206.289 3.167 50 30 in-vitro BGEARN C=C(CC(C)C)C(=O)OCc1ccccc1 ZINC000038339418 188008051 /nfs/dbraw/zinc/00/80/51/188008051.db2.gz KRRNMUYRNUTOTQ-UHFFFAOYSA-N 0 0 218.296 3.332 50 30 BGEARN CCO[C@@H](C#N)c1ccc2ccccc2c1 ZINC000038435410 384082613 /nfs/dbraw/zinc/08/26/13/384082613.db2.gz SERAXWXRCADJHK-AWEZNQCLSA-N 0 0 211.264 3.441 50 30 BGEARN CCO[C@H](C#N)c1ccc2ccccc2c1 ZINC000038435411 384083711 /nfs/dbraw/zinc/08/37/11/384083711.db2.gz SERAXWXRCADJHK-CQSZACIVSA-N 0 0 211.264 3.441 50 30 BGEARN N#CCc1c(F)c(Cl)ccc1Cl ZINC000038529769 181047442 /nfs/dbraw/zinc/04/74/42/181047442.db2.gz GMCFAPOIASHYOK-UHFFFAOYSA-N 0 0 204.031 3.199 50 30 BGEARN N#CCc1ccc(OC(F)(F)F)c(Cl)c1 ZINC000038530085 384086849 /nfs/dbraw/zinc/08/68/49/384086849.db2.gz WMDJQBWTSKOFLA-UHFFFAOYSA-N 0 0 235.592 3.305 50 30 BGEARN C[C@@H](C#N)c1ccccc1Br ZINC000038537019 343376447 /nfs/dbraw/zinc/37/64/47/343376447.db2.gz CAKUAVIXSOZILM-ZETCQYMHSA-N 0 0 210.074 3.076 50 30 BGEARN C[C@H](C#N)c1ccccc1Br ZINC000038537020 343376200 /nfs/dbraw/zinc/37/62/00/343376200.db2.gz CAKUAVIXSOZILM-SSDOTTSWSA-N 0 0 210.074 3.076 50 30 BGEARN C=C(C)c1nc(-c2ccc(C)cc2)no1 ZINC000038537063 188178274 /nfs/dbraw/zinc/17/82/74/188178274.db2.gz VRLQLXMFQOXEAS-UHFFFAOYSA-N 0 0 200.241 3.078 50 30 BGEARN N#Cc1ccsc1NC(=O)Nc1cccs1 ZINC000038671426 181161749 /nfs/dbraw/zinc/16/17/49/181161749.db2.gz DMKNYJWZXPESMU-UHFFFAOYSA-N 0 0 249.320 3.325 50 30 BGEARN C/C(=N\N=C(/C)c1ccco1)c1ccco1 ZINC000038822983 384094425 /nfs/dbraw/zinc/09/44/25/384094425.db2.gz UVHCOVHHXPIWFF-UTLPMFLDSA-N 0 0 216.240 3.106 50 30 BGEARN Cc1cn(-c2c(C)cc(C)cc2C)c(N)c1C#N ZINC000038998518 177836170 /nfs/dbraw/zinc/83/61/70/177836170.db2.gz LSSRZQMAGLWKIT-UHFFFAOYSA-N 0 0 239.322 3.165 50 30 BGEARN C#Cc1cccc(NC(=O)OC(C)(C)C)c1 ZINC000039094083 166222837 /nfs/dbraw/zinc/22/28/37/166222837.db2.gz OVWBYRQRBCBWDM-UHFFFAOYSA-N 0 0 217.268 3.015 50 30 BGEARN Cc1ccc(/C=N/C(=O)OC(C)(C)C)cc1 ZINC000039094099 178357690 /nfs/dbraw/zinc/35/76/90/178357690.db2.gz YPMZMZVHKHOHPH-NTEUORMPSA-N 0 0 219.284 3.349 50 30 BGEARN CC(C)(C#N)c1ccccc1Br ZINC000039198872 343386823 /nfs/dbraw/zinc/38/68/23/343386823.db2.gz YTUDHLARHDCOIR-UHFFFAOYSA-N 0 0 224.101 3.250 50 30 BGEARN N#CCc1ccccc1Cc1ccccc1 ZINC000039207831 384108435 /nfs/dbraw/zinc/10/84/35/384108435.db2.gz FNABKCDNTDMHMK-UHFFFAOYSA-N 0 0 207.276 3.343 50 30 BGEARN C=CCc1sccc1Br ZINC000039238601 188043362 /nfs/dbraw/zinc/04/33/62/188043362.db2.gz YSZKCBQLDLUYFV-UHFFFAOYSA-N 0 0 203.104 3.239 50 30 BGEARN N#CCCc1c(Cl)cccc1Cl ZINC000039269047 188291027 /nfs/dbraw/zinc/29/10/27/188291027.db2.gz OKJBFZSVXLUOBS-UHFFFAOYSA-N 0 0 200.068 3.450 50 30 BGEARN C[C@@H]1CCC(=O)/C(=C/c2ccccc2)C1 ZINC000039271216 176061906 /nfs/dbraw/zinc/06/19/06/176061906.db2.gz ZQGNKNYBPLSFHO-BVRAVYJCSA-N 0 0 200.281 3.459 50 30 BGEARN C[C@H]1CCC(=O)/C(=C/c2ccccc2)C1 ZINC000039271217 177068782 /nfs/dbraw/zinc/06/87/82/177068782.db2.gz ZQGNKNYBPLSFHO-CDDSVFCYSA-N 0 0 200.281 3.459 50 30 BGEARN CCOC(=O)CCC[C@@H](C#N)c1ccccc1 ZINC000039281974 170202419 /nfs/dbraw/zinc/20/24/19/170202419.db2.gz MTAGDIZQBQECSW-ZDUSSCGKSA-N 0 0 231.295 3.027 50 30 BGEARN CCOC(=O)CCC[C@H](C#N)c1ccccc1 ZINC000039281975 170202724 /nfs/dbraw/zinc/20/27/24/170202724.db2.gz MTAGDIZQBQECSW-CYBMUJFWSA-N 0 0 231.295 3.027 50 30 BGEARN COc1ccc2nc(N=NC(C)C)sc2c1 ZINC000039315683 175229479 /nfs/dbraw/zinc/22/94/79/175229479.db2.gz XDGCIRPROBPNPK-UHFFFAOYSA-N 0 0 235.312 3.113 50 30 BGEARN C#CCNc1cccc(C(F)(F)F)c1C ZINC000039320002 166194003 /nfs/dbraw/zinc/19/40/03/166194003.db2.gz RBGCJANUIILTGQ-UHFFFAOYSA-N 0 0 213.202 3.059 50 30 BGEARN O=C(C#Cc1ccccc1)c1ccc(F)cc1 ZINC000039419673 386642588 /nfs/dbraw/zinc/64/25/88/386642588.db2.gz KGXLYUSMGFJWNJ-UHFFFAOYSA-N 0 0 224.234 3.060 50 30 BGEARN N#Cc1ccc(Oc2cccc(C=O)c2)cc1 ZINC000039432007 360628724 /nfs/dbraw/zinc/62/87/24/360628724.db2.gz ZNFFJDNCDHKHEJ-UHFFFAOYSA-N 0 0 223.231 3.163 50 30 BGEARN C=C[C@@H](Sc1ccccc1)C(C)(C)O ZINC000039643722 188283852 /nfs/dbraw/zinc/28/38/52/188283852.db2.gz PKFBPRCQXDGCNI-LLVKDONJSA-N 0 0 208.326 3.104 50 30 BGEARN C=C[C@H](Sc1ccccc1)C(C)(C)O ZINC000039643723 188110538 /nfs/dbraw/zinc/11/05/38/188110538.db2.gz PKFBPRCQXDGCNI-NSHDSACASA-N 0 0 208.326 3.104 50 30 BGEARN C=C(F)C(OCCCC)OCCCC ZINC000039651291 187354192 /nfs/dbraw/zinc/35/41/92/187354192.db2.gz UTRSLQKKQITHKR-UHFFFAOYSA-N 0 0 204.285 3.429 50 30 BGEARN CC(C)Cc1ccc([C@@]2(C)O[C@H]2C#N)cc1 ZINC000039652498 538970300 /nfs/dbraw/zinc/97/03/00/538970300.db2.gz BPEPSTZEYONRAQ-UONOGXRCSA-N 0 0 215.296 3.023 50 30 BGEARN CC(C)Cc1ccc([C@]2(C)O[C@H]2C#N)cc1 ZINC000039652499 538970246 /nfs/dbraw/zinc/97/02/46/538970246.db2.gz BPEPSTZEYONRAQ-KBPBESRZSA-N 0 0 215.296 3.023 50 30 BGEARN CC(C)Cc1ccc([C@]2(C)O[C@@H]2C#N)cc1 ZINC000039652500 538970156 /nfs/dbraw/zinc/97/01/56/538970156.db2.gz BPEPSTZEYONRAQ-KGLIPLIRSA-N 0 0 215.296 3.023 50 30 BGEARN N#CCc1c(Cl)cccc1C(F)(F)F ZINC000039712933 181046766 /nfs/dbraw/zinc/04/67/66/181046766.db2.gz MJCPWXFGJWYXER-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN N#CCc1ccc(Cl)c(OC(F)(F)F)c1 ZINC000039712945 188292206 /nfs/dbraw/zinc/29/22/06/188292206.db2.gz KXNXYHHQHHZITA-UHFFFAOYSA-N 0 0 235.592 3.305 50 30 BGEARN N#CCc1cc(Cl)cc(OC(F)(F)F)c1 ZINC000039712966 181048149 /nfs/dbraw/zinc/04/81/49/181048149.db2.gz FAROZMXSBSQHOR-UHFFFAOYSA-N 0 0 235.592 3.305 50 30 BGEARN CC1(C)[C@H]2CC[C@]1(C)C(=O)/C2=C/N1CCCCC1 ZINC000039738186 343391923 /nfs/dbraw/zinc/39/19/23/343391923.db2.gz CEZIPIPZKBOEKO-MALWUUPHSA-N 0 0 247.382 3.381 50 30 BGEARN CCCCC(CCC#N)(CCC#N)C(C)=O ZINC000039929352 343126002 /nfs/dbraw/zinc/12/60/02/343126002.db2.gz JXYZLVAZJYJFHB-UHFFFAOYSA-N 0 0 220.316 3.360 50 30 BGEARN C=CCn1cnc2ccc3c4c(ccc1c42)CC3 ZINC000039931674 373063219 /nfs/dbraw/zinc/06/32/19/373063219.db2.gz ONOAWQJBIYOCEX-UHFFFAOYSA-N 0 0 234.302 3.474 50 30 BGEARN CC(C)Nc1cc(Br)ccc1C#N ZINC000039956465 167141729 /nfs/dbraw/zinc/14/17/29/167141729.db2.gz YQVAKTNKNMKYEC-UHFFFAOYSA-N 0 0 239.116 3.141 50 30 BGEARN N#Cc1cc(NC(=O)c2ccoc2)ccc1Cl ZINC000040023493 181091104 /nfs/dbraw/zinc/09/11/04/181091104.db2.gz BEGCBKMAPOXLTL-UHFFFAOYSA-N 0 0 246.653 3.057 50 30 BGEARN C[C@@H](C#N)Sc1nccn1-c1cccc(F)c1 ZINC000040024303 373088925 /nfs/dbraw/zinc/08/89/25/373088925.db2.gz HRCIZYYWZOQVSK-VIFPVBQESA-N 0 0 247.298 3.016 50 30 BGEARN C[C@H](C#N)Sc1nccn1-c1cccc(F)c1 ZINC000040024304 373088719 /nfs/dbraw/zinc/08/87/19/373088719.db2.gz HRCIZYYWZOQVSK-SECBINFHSA-N 0 0 247.298 3.016 50 30 BGEARN Cc1ccccc1-n1ccnc1S[C@@H](C)C#N ZINC000040024315 179241986 /nfs/dbraw/zinc/24/19/86/179241986.db2.gz LVNPBYUGAJBKEW-NSHDSACASA-N 0 0 243.335 3.185 50 30 BGEARN Cc1ccccc1-n1ccnc1S[C@H](C)C#N ZINC000040024316 179242702 /nfs/dbraw/zinc/24/27/02/179242702.db2.gz LVNPBYUGAJBKEW-LLVKDONJSA-N 0 0 243.335 3.185 50 30 BGEARN C[C@@H](CNc1ccc(C#N)cn1)c1ccccc1 ZINC000040024841 351292432 /nfs/dbraw/zinc/29/24/32/351292432.db2.gz OJAILKVNLZSAHO-LBPRGKRZSA-N 0 0 237.306 3.169 50 30 BGEARN C[C@H](CNc1ccc(C#N)cn1)c1ccccc1 ZINC000040024842 351292403 /nfs/dbraw/zinc/29/24/03/351292403.db2.gz OJAILKVNLZSAHO-GFCCVEGCSA-N 0 0 237.306 3.169 50 30 BGEARN Cc1cc(CNc2ncccc2C#N)ccc1F ZINC000040024898 178043882 /nfs/dbraw/zinc/04/38/82/178043882.db2.gz PKXKONWCTMMFRE-UHFFFAOYSA-N 0 0 241.269 3.013 50 30 BGEARN CCn1ccnc1SCc1ccc(C#N)cc1 ZINC000040030837 172227451 /nfs/dbraw/zinc/22/74/51/172227451.db2.gz DZAAUDSBZKXSTQ-UHFFFAOYSA-N 0 0 243.335 3.067 50 30 BGEARN C[C@@H](C#N)Sc1ccc(Br)cc1 ZINC000040033986 373093087 /nfs/dbraw/zinc/09/30/87/373093087.db2.gz ODXXNAZVFLJBGK-ZETCQYMHSA-N 0 0 242.141 3.453 50 30 BGEARN C[C@H](C#N)Sc1ccc(Br)cc1 ZINC000040033987 176556171 /nfs/dbraw/zinc/55/61/71/176556171.db2.gz ODXXNAZVFLJBGK-SSDOTTSWSA-N 0 0 242.141 3.453 50 30 BGEARN N#CCSc1ncc(-c2ccc(F)cc2)o1 ZINC000040034386 388412077 /nfs/dbraw/zinc/41/20/77/388412077.db2.gz FCNIXNMLPRVUDY-UHFFFAOYSA-N 0 0 234.255 3.096 50 30 BGEARN C[C@@H](C#N)Sc1ncc(-c2ccc(F)cc2)o1 ZINC000040034387 175598724 /nfs/dbraw/zinc/59/87/24/175598724.db2.gz RYBYLQQRYLIIDV-QMMMGPOBSA-N 0 0 248.282 3.485 50 30 BGEARN C[C@H](C#N)Sc1ncc(-c2ccc(F)cc2)o1 ZINC000040034388 176555795 /nfs/dbraw/zinc/55/57/95/176555795.db2.gz RYBYLQQRYLIIDV-MRVPVSSYSA-N 0 0 248.282 3.485 50 30 BGEARN CC[C@@H](C)C(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000040040085 373094037 /nfs/dbraw/zinc/09/40/37/373094037.db2.gz UGKPWFSPGGAQBL-MRVPVSSYSA-N 0 0 236.702 3.196 50 30 BGEARN CC[C@H](C)C(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000040040086 171254937 /nfs/dbraw/zinc/25/49/37/171254937.db2.gz UGKPWFSPGGAQBL-QMMMGPOBSA-N 0 0 236.702 3.196 50 30 BGEARN O=C1c2cccn2C/C1=C\c1cccc(Cl)c1 ZINC000040040698 373095373 /nfs/dbraw/zinc/09/53/73/373095373.db2.gz QUYRLBQMPSYVES-YRNVUSSQSA-N 0 0 243.693 3.421 50 30 BGEARN CCCCN(CC)C(=O)Nc1ccc(C#N)cc1 ZINC000040067676 168794836 /nfs/dbraw/zinc/79/48/36/168794836.db2.gz DAONTQDOTLHITP-UHFFFAOYSA-N 0 0 245.326 3.212 50 30 BGEARN C=CCNC(=O)c1cc2ccc(C(C)C)cc2[nH]1 ZINC000040069963 166391625 /nfs/dbraw/zinc/39/16/25/166391625.db2.gz REANTTPYVZXFOM-UHFFFAOYSA-N 0 0 242.322 3.207 50 30 BGEARN C#Cc1cccc(NC(=O)c2ccc(CC)o2)c1 ZINC000040082237 188465503 /nfs/dbraw/zinc/46/55/03/188465503.db2.gz CUKKOIXJRNSFQW-UHFFFAOYSA-N 0 0 239.274 3.076 50 30 BGEARN CC(C)c1ccccc1NC(=O)CSCC#N ZINC000040088049 373104406 /nfs/dbraw/zinc/10/44/06/373104406.db2.gz VRYUPCFLAZTHCE-UHFFFAOYSA-N 0 0 248.351 3.005 50 30 BGEARN Cc1n[nH]c(C)c1/C=C/C(=O)c1ccc(C)cc1 ZINC000040114052 178368543 /nfs/dbraw/zinc/36/85/43/178368543.db2.gz TYHADSFTWPCPMU-CMDGGOBGSA-N 0 0 240.306 3.231 50 30 BGEARN N#Cc1sc2cc([N+](=O)[O-])ccc2c1Cl ZINC000040175350 181178315 /nfs/dbraw/zinc/17/83/15/181178315.db2.gz GGXDKRFIDCORQX-UHFFFAOYSA-N 0 0 238.655 3.335 50 30 BGEARN Nc1cccc(C(=O)/C=C/c2ccc(F)cc2)c1 ZINC000040321599 343400266 /nfs/dbraw/zinc/40/02/66/343400266.db2.gz PZYOMUYFYVRVAP-RMKNXTFCSA-N 0 0 241.265 3.304 50 30 BGEARN Nc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1 ZINC000040321600 343400387 /nfs/dbraw/zinc/40/03/87/343400387.db2.gz DUDSFAUTFBXEHO-XCVCLJGOSA-N 0 0 241.265 3.304 50 30 BGEARN CC[C@@H]1CCCN(c2nc(C)cc(C)c2C#N)C1 ZINC000040435463 132347711 /nfs/dbraw/zinc/34/77/11/132347711.db2.gz DUVYMQBMDMLUOP-CYBMUJFWSA-N 0 0 243.354 3.197 50 30 BGEARN CC[C@H]1CCCN(c2nc(C)cc(C)c2C#N)C1 ZINC000040435464 132347664 /nfs/dbraw/zinc/34/76/64/132347664.db2.gz DUVYMQBMDMLUOP-ZDUSSCGKSA-N 0 0 243.354 3.197 50 30 BGEARN Cc1ccc(/C=C/C(=O)c2cccc(N)c2)cc1 ZINC000040447821 178354809 /nfs/dbraw/zinc/35/48/09/178354809.db2.gz GGFGAKAXMDNIMO-MDZDMXLPSA-N 0 0 237.302 3.473 50 30 BGEARN N#CC1(c2ccccc2Br)CC1 ZINC000040456609 181031251 /nfs/dbraw/zinc/03/12/51/181031251.db2.gz QGRRKIFTSXBLNX-UHFFFAOYSA-N 0 0 222.085 3.004 50 30 BGEARN N#CCCSc1nnc(C2CCCCC2)o1 ZINC000040456942 181038705 /nfs/dbraw/zinc/03/87/05/181038705.db2.gz SVHLNOPKPQALLY-UHFFFAOYSA-N 0 0 237.328 3.123 50 30 BGEARN C=CCn1c(SCC(C)C)nnc1C1CC1 ZINC000040456953 200794461 /nfs/dbraw/zinc/79/44/61/200794461.db2.gz FJDAQJPEDKFBSN-UHFFFAOYSA-N 0 0 237.372 3.090 50 30 BGEARN O=Cc1ccc(C#Cc2ccc(F)cc2)cc1 ZINC000040457346 398167643 /nfs/dbraw/zinc/16/76/43/398167643.db2.gz FZZSEUBEUGFYRX-UHFFFAOYSA-N 0 0 224.234 3.038 50 30 BGEARN C=CCSc1nc2cc(Cl)ccc2[nH]1 ZINC000040457665 398167042 /nfs/dbraw/zinc/16/70/42/398167042.db2.gz STBZGVKVYORWAO-UHFFFAOYSA-N 0 0 224.716 3.494 50 30 BGEARN C=C(C)CN(CC)C(=O)CCc1ccccc1 ZINC000040461850 187355237 /nfs/dbraw/zinc/35/52/37/187355237.db2.gz YTMIZKISBXWYMY-UHFFFAOYSA-N 0 0 231.339 3.044 50 30 BGEARN Cc1nc(SCC#N)n(C2CCCC2)c1C ZINC000040463012 180028941 /nfs/dbraw/zinc/02/89/41/180028941.db2.gz UWYXRDXXOBGXJY-UHFFFAOYSA-N 0 0 235.356 3.231 50 30 BGEARN N#CCSC1=Nc2ccccc2CS1 ZINC000040465958 388416720 /nfs/dbraw/zinc/41/67/20/388416720.db2.gz UFCNXHVDIXDLTF-UHFFFAOYSA-N 0 0 220.322 3.178 50 30 BGEARN N#CCSC12CC3CC(CC(C3)C1)C2 ZINC000040467391 538971118 /nfs/dbraw/zinc/97/11/18/538971118.db2.gz KLDAGDKWNSOZIL-UHFFFAOYSA-N 0 0 207.342 3.212 50 30 BGEARN C=C(C)CN(CC)C(=O)CCc1ccsc1 ZINC000040472935 533498148 /nfs/dbraw/zinc/49/81/48/533498148.db2.gz NREQDPKFZICNAM-UHFFFAOYSA-N 0 0 237.368 3.105 50 30 BGEARN C[C@@H](C#N)Sc1ccccc1Br ZINC000040474150 342966566 /nfs/dbraw/zinc/96/65/66/342966566.db2.gz FXNSLUAKEYCSGE-ZETCQYMHSA-N 0 0 242.141 3.453 50 30 BGEARN C[C@H](C#N)Sc1ccccc1Br ZINC000040474151 176556023 /nfs/dbraw/zinc/55/60/23/176556023.db2.gz FXNSLUAKEYCSGE-SSDOTTSWSA-N 0 0 242.141 3.453 50 30 BGEARN N#Cc1cccnc1N[C@H]1CCc2ccccc21 ZINC000040477331 181154155 /nfs/dbraw/zinc/15/41/55/181154155.db2.gz SMUKUOCZCDZREC-AWEZNQCLSA-N 0 0 235.290 3.053 50 30 BGEARN N#Cc1cccnc1N[C@@H]1CCc2ccccc21 ZINC000040477332 181153408 /nfs/dbraw/zinc/15/34/08/181153408.db2.gz SMUKUOCZCDZREC-CQSZACIVSA-N 0 0 235.290 3.053 50 30 BGEARN C[C@H](Nc1ccc(C#N)cn1)c1ccccc1F ZINC000040480110 373304671 /nfs/dbraw/zinc/30/46/71/373304671.db2.gz SEDLTSVUFJYGPC-JTQLQIEISA-N 0 0 241.269 3.265 50 30 BGEARN C[C@@H](Nc1ccc(C#N)cn1)c1ccccc1F ZINC000040480112 373304110 /nfs/dbraw/zinc/30/41/10/373304110.db2.gz SEDLTSVUFJYGPC-SNVBAGLBSA-N 0 0 241.269 3.265 50 30 BGEARN CCn1ccnc1SCc1ccccc1C#N ZINC000040481348 172228043 /nfs/dbraw/zinc/22/80/43/172228043.db2.gz KGPPMBZGSVFPOW-UHFFFAOYSA-N 0 0 243.335 3.067 50 30 BGEARN Cc1ccccc1NC1=CC(=O)CCC1 ZINC000040488504 179304382 /nfs/dbraw/zinc/30/43/82/179304382.db2.gz YBURBRFEPBVTTP-UHFFFAOYSA-N 0 0 201.269 3.044 50 30 BGEARN C#Cc1cccc(NC(=O)c2sccc2C)c1 ZINC000040488660 188216196 /nfs/dbraw/zinc/21/61/96/188216196.db2.gz ORGKKKVDJZPRKO-UHFFFAOYSA-N 0 0 241.315 3.290 50 30 BGEARN CCc1nc(COc2ccccc2C#N)cs1 ZINC000040489548 373315544 /nfs/dbraw/zinc/31/55/44/373315544.db2.gz KIIRMPBJUXUZRY-UHFFFAOYSA-N 0 0 244.319 3.156 50 30 BGEARN Cc1nc(C2CC2)nc(SC(C)C)c1C#N ZINC000040497238 179926091 /nfs/dbraw/zinc/92/60/91/179926091.db2.gz YMIFJRCLUSDQIS-UHFFFAOYSA-N 0 0 233.340 3.035 50 30 BGEARN CC(C)c1cccc(NC(=O)CSCC#N)c1 ZINC000040505051 387847542 /nfs/dbraw/zinc/84/75/42/387847542.db2.gz CVKOVCHNWSHBPT-UHFFFAOYSA-N 0 0 248.351 3.005 50 30 BGEARN O=C(CC[C@@H]1CCCO1)NC1CCCCC1 ZINC000040505792 388419171 /nfs/dbraw/zinc/41/91/71/388419171.db2.gz JBYUTNLCKAMHBQ-LBPRGKRZSA-N 0 0 225.332 3.235 50 30 BGEARN O=C(CC[C@H]1CCCO1)NC1CCCCC1 ZINC000040505795 388419206 /nfs/dbraw/zinc/41/92/06/388419206.db2.gz JBYUTNLCKAMHBQ-GFCCVEGCSA-N 0 0 225.332 3.235 50 30 BGEARN C#Cc1cccc(NC(=O)N2CCCC[C@H]2C)c1 ZINC000040526896 538971881 /nfs/dbraw/zinc/97/18/81/538971881.db2.gz PBELWLRUSYPKRI-GFCCVEGCSA-N 0 0 242.322 3.074 50 30 BGEARN C#Cc1cccc(NC(=O)N2CCCC[C@@H]2C)c1 ZINC000040526897 538971944 /nfs/dbraw/zinc/97/19/44/538971944.db2.gz PBELWLRUSYPKRI-LBPRGKRZSA-N 0 0 242.322 3.074 50 30 BGEARN C#Cc1cccc(NC(=O)N2CCCCCC2)c1 ZINC000040526907 538971537 /nfs/dbraw/zinc/97/15/37/538971537.db2.gz NPXYLNLLOPYCKT-UHFFFAOYSA-N 0 0 242.322 3.076 50 30 BGEARN N#Cc1cc2cc[nH]c2cc1C(F)(F)F ZINC000040566627 181094008 /nfs/dbraw/zinc/09/40/08/181094008.db2.gz YMIVDGGJBSXDRI-UHFFFAOYSA-N 0 0 210.158 3.058 50 30 BGEARN Cc1nc2cc(C(F)(F)F)c(C#N)cc2s1 ZINC000040566698 180077558 /nfs/dbraw/zinc/07/75/58/180077558.db2.gz BLGPATUPJQLKNQ-UHFFFAOYSA-N 0 0 242.225 3.495 50 30 BGEARN N#Cc1ccccc1CSc1nccs1 ZINC000040676768 181147482 /nfs/dbraw/zinc/14/74/82/181147482.db2.gz VJSHCMSKZVFFPO-UHFFFAOYSA-N 0 0 232.333 3.307 50 30 BGEARN N#Cc1cccc(CSc2nccs2)c1 ZINC000040676776 344177511 /nfs/dbraw/zinc/17/75/11/344177511.db2.gz SNSKULHIEOTHKL-UHFFFAOYSA-N 0 0 232.333 3.307 50 30 BGEARN CN(C)c1cccc(Oc2ccc(C#N)cc2)c1 ZINC000040714442 359873172 /nfs/dbraw/zinc/87/31/72/359873172.db2.gz QTNGTUOZQATMFC-UHFFFAOYSA-N 0 0 238.290 3.417 50 30 BGEARN C=CCOc1ccc(NC(=O)C2CCCC2)cc1 ZINC000040828380 188574972 /nfs/dbraw/zinc/57/49/72/188574972.db2.gz IGJXZFUOMXURPI-UHFFFAOYSA-N 0 0 245.322 3.380 50 30 BGEARN COc1ccccc1Sc1ccc(C#N)cn1 ZINC000041030557 175343596 /nfs/dbraw/zinc/34/35/96/175343596.db2.gz AKMCILRRWHNDQP-UHFFFAOYSA-N 0 0 242.303 3.113 50 30 BGEARN CC(C)(C)CNc1ccc(CC#N)cc1 ZINC000041051319 166591836 /nfs/dbraw/zinc/59/18/36/166591836.db2.gz VNUXUXZJMDZIOV-UHFFFAOYSA-N 0 0 202.301 3.211 50 30 BGEARN C=CCN(CC=C)c1ccc(N)cc1Cl ZINC000041139390 166338376 /nfs/dbraw/zinc/33/83/76/166338376.db2.gz OJUIXPCQHDEYRA-UHFFFAOYSA-N 0 0 222.719 3.101 50 30 BGEARN C=C(C)CNc1ccccc1Br ZINC000041571338 388438215 /nfs/dbraw/zinc/43/82/15/388438215.db2.gz GVSFRJIPIXDHEE-UHFFFAOYSA-N 0 0 226.117 3.437 50 30 BGEARN C#CCSc1ccc(Br)cc1 ZINC000041634783 518336785 /nfs/dbraw/zinc/33/67/85/518336785.db2.gz AOUDEEYQDFNHEK-UHFFFAOYSA-N 0 0 227.126 3.174 50 30 BGEARN C#Cc1cccc(NC(=O)CC2CCCC2)c1 ZINC000041636794 188215782 /nfs/dbraw/zinc/21/57/82/188215782.db2.gz IOYUFSILGMWTSO-UHFFFAOYSA-N 0 0 227.307 3.187 50 30 BGEARN C#Cc1cccc(NC(=O)CC(C)(C)C)c1 ZINC000041636800 361688070 /nfs/dbraw/zinc/68/80/70/361688070.db2.gz BGNRTZPKWNIYIB-UHFFFAOYSA-N 0 0 215.296 3.043 50 30 BGEARN C#Cc1cccc(NC(=O)c2cc(C)oc2C)c1 ZINC000041636870 166222448 /nfs/dbraw/zinc/22/24/48/166222448.db2.gz GBRVQZKVGQCWSU-UHFFFAOYSA-N 0 0 239.274 3.130 50 30 BGEARN C#Cc1cccc(NC(=O)c2ccc(C)s2)c1 ZINC000041636974 188396910 /nfs/dbraw/zinc/39/69/10/188396910.db2.gz KIPIYBIWTZADEI-UHFFFAOYSA-N 0 0 241.315 3.290 50 30 BGEARN C#Cc1cccc(NC(=O)NC2CCCCC2)c1 ZINC000041639328 166222349 /nfs/dbraw/zinc/22/23/49/166222349.db2.gz SYZJPENAKHBOAM-UHFFFAOYSA-N 0 0 242.322 3.122 50 30 BGEARN N#Cc1ccccc1OCC1CCCC1 ZINC000041639595 181148849 /nfs/dbraw/zinc/14/88/49/181148849.db2.gz YEKGMQXZUWVUOK-UHFFFAOYSA-N 0 0 201.269 3.127 50 30 BGEARN N#CC1(c2ccc(OC(F)(F)F)cc2)CC1 ZINC000041701512 181031838 /nfs/dbraw/zinc/03/18/38/181031838.db2.gz FHRNEMBCAKCEAT-UHFFFAOYSA-N 0 0 227.185 3.140 50 30 BGEARN C=CCN1C(=O)c2ccccc2NC12CCCC2 ZINC000041863743 166353595 /nfs/dbraw/zinc/35/35/95/166353595.db2.gz XXEXHGGPYTVRMK-UHFFFAOYSA-N 0 0 242.322 3.011 50 30 BGEARN N#Cc1ccccc1Sc1ccc(N)cc1 ZINC000042143704 343430095 /nfs/dbraw/zinc/43/00/95/343430095.db2.gz IUGPUIIHUVWKED-UHFFFAOYSA-N 0 0 226.304 3.292 50 30 BGEARN CN(CCCC#N)Cc1ccccc1Cl ZINC000042224084 342995468 /nfs/dbraw/zinc/99/54/68/342995468.db2.gz VLFIPIZGBLFEKP-UHFFFAOYSA-N 0 0 222.719 3.076 50 30 BGEARN Cc1ccc2c(c1)CCCN2CCCCC#N ZINC000042224818 132350987 /nfs/dbraw/zinc/35/09/87/132350987.db2.gz PMWCIPMHUNPKTJ-UHFFFAOYSA-N 0 0 228.339 3.442 50 30 BGEARN CCc1nc(COc2ccc(C#N)cc2)cs1 ZINC000042237829 171989509 /nfs/dbraw/zinc/98/95/09/171989509.db2.gz NZFBARPILGNEES-UHFFFAOYSA-N 0 0 244.319 3.156 50 30 BGEARN Cc1cc(C(=O)Nc2sccc2C#N)c(C)o1 ZINC000042381266 388092885 /nfs/dbraw/zinc/09/28/85/388092885.db2.gz XMSPKHPUVKFGDJ-UHFFFAOYSA-N 0 0 246.291 3.082 50 30 BGEARN C=C(C)CN(CC)C(=O)c1ccc(F)c(F)c1 ZINC000042706182 205818187 /nfs/dbraw/zinc/81/81/87/205818187.db2.gz SXYFKCAITMFAJR-UHFFFAOYSA-N 0 0 239.265 3.003 50 30 BGEARN C=CCN(CC=C)c1c(N)cccc1Cl ZINC000042783201 166337173 /nfs/dbraw/zinc/33/71/73/166337173.db2.gz ZHUIZIAKAUYKFP-UHFFFAOYSA-N 0 0 222.719 3.101 50 30 BGEARN C=CCN(CC=C)c1ccc(Cl)cc1N ZINC000042783205 166337724 /nfs/dbraw/zinc/33/77/24/166337724.db2.gz KMBAPPQHIYMGLE-UHFFFAOYSA-N 0 0 222.719 3.101 50 30 BGEARN FC(F)(F)C(F)(F)C(F)(F)Br ZINC000042834691 180878255 /nfs/dbraw/zinc/87/82/55/180878255.db2.gz LANNRYWUUQMNPF-UHFFFAOYSA-N 0 0 248.923 3.172 50 30 BGEARN C=CCNC(=O)Nc1ccc(C(C)C)cc1 ZINC000043192416 166380585 /nfs/dbraw/zinc/38/05/85/166380585.db2.gz PFPQSQYLLRUGQD-UHFFFAOYSA-N 0 0 218.300 3.118 50 30 BGEARN C=CCCC[C@](C)(C=O)c1ccccc1 ZINC000043198651 323236780 /nfs/dbraw/zinc/23/67/80/323236780.db2.gz CCRQHDQHBHGSTE-CQSZACIVSA-N 0 0 202.297 3.500 50 30 BGEARN C=CCCC[C@@](C)(C=O)c1ccccc1 ZINC000043198652 323236735 /nfs/dbraw/zinc/23/67/35/323236735.db2.gz CCRQHDQHBHGSTE-AWEZNQCLSA-N 0 0 202.297 3.500 50 30 BGEARN C=CCCC[C@](C)(CO)c1ccccc1 ZINC000043198653 323236838 /nfs/dbraw/zinc/23/68/38/323236838.db2.gz FSYNLRUHBLIACN-CQSZACIVSA-N 0 0 204.313 3.293 50 30 BGEARN C=CCCC[C@@](C)(CO)c1ccccc1 ZINC000043198654 323236758 /nfs/dbraw/zinc/23/67/58/323236758.db2.gz FSYNLRUHBLIACN-AWEZNQCLSA-N 0 0 204.313 3.293 50 30 BGEARN C=CCCC[C@@](C)(C(=O)OC)c1ccccc1 ZINC000043198657 323236823 /nfs/dbraw/zinc/23/68/23/323236823.db2.gz CKGBOBGWLGNDKH-OAHLLOKOSA-N 0 0 232.323 3.474 50 30 BGEARN C=CCCC[C@](C)(C(=O)OC)c1ccccc1 ZINC000043198658 323236820 /nfs/dbraw/zinc/23/68/20/323236820.db2.gz CKGBOBGWLGNDKH-HNNXBMFYSA-N 0 0 232.323 3.474 50 30 BGEARN C=C(Cl)CC(CC(=C)Cl)C(=O)OCC ZINC000043199356 387510389 /nfs/dbraw/zinc/51/03/89/387510389.db2.gz RKWIBOOXAZFYDN-UHFFFAOYSA-N 0 0 237.126 3.451 50 30 BGEARN C=C(Br)Cc1cc(F)cc(OC)c1 ZINC000043208730 188217180 /nfs/dbraw/zinc/21/71/80/188217180.db2.gz DDSDJLXHJSHQQL-UHFFFAOYSA-N 0 0 245.091 3.285 50 30 BGEARN C=C(Br)Cc1cccc(N(C)C)c1 ZINC000043208739 386695499 /nfs/dbraw/zinc/69/54/99/386695499.db2.gz PRBLNTLRTDXEQF-UHFFFAOYSA-N 0 0 240.144 3.204 50 30 BGEARN C=C(Br)Cc1ccc(N(C)C)cc1 ZINC000043208742 188042507 /nfs/dbraw/zinc/04/25/07/188042507.db2.gz AEINQZSLQJIEFP-UHFFFAOYSA-N 0 0 240.144 3.204 50 30 BGEARN C=CCc1ccc(O[C@@H]2CCCCO2)cc1 ZINC000043208751 352630382 /nfs/dbraw/zinc/63/03/82/352630382.db2.gz CYYCTOCJUDWOJX-CQSZACIVSA-N 0 0 218.296 3.321 50 30 BGEARN C=CCc1ccc(O[C@H]2CCCCO2)cc1 ZINC000043208752 219889161 /nfs/dbraw/zinc/88/91/61/219889161.db2.gz CYYCTOCJUDWOJX-AWEZNQCLSA-N 0 0 218.296 3.321 50 30 BGEARN C=C(Cl)CCc1cccc(OC)c1OC ZINC000043208782 219889257 /nfs/dbraw/zinc/88/92/57/219889257.db2.gz LRVVNDZDQLAADR-UHFFFAOYSA-N 0 0 226.703 3.389 50 30 BGEARN C=C(C)CCc1cccc(OC)c1OC ZINC000043208786 352630636 /nfs/dbraw/zinc/63/06/36/352630636.db2.gz MCWCKJTXBRVGEV-UHFFFAOYSA-N 0 0 206.285 3.213 50 30 BGEARN C=C(Cl)CCc1cc(OC)ccc1OC ZINC000043208792 188396662 /nfs/dbraw/zinc/39/66/62/188396662.db2.gz ZHFTUOZOKRHVRW-UHFFFAOYSA-N 0 0 226.703 3.389 50 30 BGEARN C=C(C)CCc1cc(OC)ccc1OC ZINC000043208795 219889489 /nfs/dbraw/zinc/88/94/89/219889489.db2.gz KPQFIJYHJWLVIJ-UHFFFAOYSA-N 0 0 206.285 3.213 50 30 BGEARN C=C(Cl)CCc1ccc(OC)c(OC)c1 ZINC000043208800 187703296 /nfs/dbraw/zinc/70/32/96/187703296.db2.gz NIZKETJJEDDIKU-UHFFFAOYSA-N 0 0 226.703 3.389 50 30 BGEARN C=C(C)CCc1ccc(OC)c(OC)c1 ZINC000043208803 386696213 /nfs/dbraw/zinc/69/62/13/386696213.db2.gz XTQJNPIXXCEBHN-UHFFFAOYSA-N 0 0 206.285 3.213 50 30 BGEARN C=C(Cl)CCc1cc(OC)cc(OC)c1 ZINC000043208806 187355301 /nfs/dbraw/zinc/35/53/01/187355301.db2.gz DBEOPVFGYRSRKC-UHFFFAOYSA-N 0 0 226.703 3.389 50 30 BGEARN C=C(C)CCc1cc(OC)cc(OC)c1 ZINC000043208809 188216650 /nfs/dbraw/zinc/21/66/50/188216650.db2.gz NBBRAUJQPGTIJA-UHFFFAOYSA-N 0 0 206.285 3.213 50 30 BGEARN C=C(Cl)Cc1cc(OC)c(OC)c(OC)c1 ZINC000043208810 386694891 /nfs/dbraw/zinc/69/48/91/386694891.db2.gz XOJJJVGZPLUHCA-UHFFFAOYSA-N 0 0 242.702 3.007 50 30 BGEARN C=C(Br)Cc1cccc(F)c1C#N ZINC000043208818 188217124 /nfs/dbraw/zinc/21/71/24/188217124.db2.gz WEFCDDHUFQMOHZ-UHFFFAOYSA-N 0 0 240.075 3.148 50 30 BGEARN C=C(Br)Cc1ccc(OC)cc1C ZINC000043208822 188042890 /nfs/dbraw/zinc/04/28/90/188042890.db2.gz MXWRDIIJPHVQMH-UHFFFAOYSA-N 0 0 241.128 3.455 50 30 BGEARN C=C(Cl)Cc1cc(F)ccc1OC ZINC000043209511 187703056 /nfs/dbraw/zinc/70/30/56/187703056.db2.gz CNYBAVMRNJWJPH-UHFFFAOYSA-N 0 0 200.640 3.129 50 30 BGEARN C=C(Br)Cc1cc(F)ccc1OC ZINC000043209513 352630337 /nfs/dbraw/zinc/63/03/37/352630337.db2.gz AWGYOAUIKXDBHP-UHFFFAOYSA-N 0 0 245.091 3.285 50 30 BGEARN C=C(Br)Cc1cc(C)ccc1OC ZINC000043209519 188397427 /nfs/dbraw/zinc/39/74/27/188397427.db2.gz JXPQLACNBCLPLL-UHFFFAOYSA-N 0 0 241.128 3.455 50 30 BGEARN C=C(Cl)Cc1ccc(C(=O)OCC)s1 ZINC000043209546 352630416 /nfs/dbraw/zinc/63/04/16/352630416.db2.gz XCHHYWSJLCGRAI-UHFFFAOYSA-N 0 0 230.716 3.220 50 30 BGEARN C=C(C)Cc1ccc(C(=O)OCC)s1 ZINC000043209548 187354858 /nfs/dbraw/zinc/35/48/58/187354858.db2.gz UDCTUKMCEIQJBS-UHFFFAOYSA-N 0 0 210.298 3.043 50 30 BGEARN C=C(Cl)Cc1ccc(C2OCCO2)s1 ZINC000043209550 386695786 /nfs/dbraw/zinc/69/57/86/386695786.db2.gz BFESZNIPAQHTSU-UHFFFAOYSA-N 0 0 230.716 3.089 50 30 BGEARN C=C(Cl)CCc1ccc(C(=O)OCC)o1 ZINC000043209555 219889232 /nfs/dbraw/zinc/88/92/32/219889232.db2.gz PKJGIPTVLFOFGV-UHFFFAOYSA-N 0 0 228.675 3.141 50 30 BGEARN C=C(Cl)CCc1ccc(Cl)nc1 ZINC000043209561 188397417 /nfs/dbraw/zinc/39/74/17/188397417.db2.gz ZXJLRBHKUUVDMV-UHFFFAOYSA-N 0 0 202.084 3.420 50 30 BGEARN COc1ccccc1C(=O)CCCCCC#N ZINC000043212781 175316647 /nfs/dbraw/zinc/31/66/47/175316647.db2.gz PKKAIPOHAPNEDV-UHFFFAOYSA-N 0 0 231.295 3.352 50 30 BGEARN COc1cccc(C(=O)CCCCCC#N)c1 ZINC000043212787 175242576 /nfs/dbraw/zinc/24/25/76/175242576.db2.gz LPXWDPHWIWLRJA-UHFFFAOYSA-N 0 0 231.295 3.352 50 30 BGEARN COc1ccc(C(=O)CCCCCC#N)cc1 ZINC000043212793 175053859 /nfs/dbraw/zinc/05/38/59/175053859.db2.gz VQSYASVKMHAFAV-UHFFFAOYSA-N 0 0 231.295 3.352 50 30 BGEARN C=CCCC[C@H](C(=O)OC)c1ccccc1 ZINC000043214783 387511312 /nfs/dbraw/zinc/51/13/12/387511312.db2.gz PBAUAGYQNQJQJG-ZDUSSCGKSA-N 0 0 218.296 3.300 50 30 BGEARN C=CCCC[C@@H](C(=O)OC)c1ccccc1 ZINC000043214784 387510609 /nfs/dbraw/zinc/51/06/09/387510609.db2.gz PBAUAGYQNQJQJG-CYBMUJFWSA-N 0 0 218.296 3.300 50 30 BGEARN Cc1cc(C)c(C#N)c(-c2ccccc2)n1 ZINC000043220527 188295043 /nfs/dbraw/zinc/29/50/43/188295043.db2.gz ATMUBRGJIOHNMR-UHFFFAOYSA-N 0 0 208.264 3.237 50 30 BGEARN C=CCNC(=O)Nc1ccccc1C(C)C ZINC000043231443 166381972 /nfs/dbraw/zinc/38/19/72/166381972.db2.gz YNDWKCRTTSMBLA-UHFFFAOYSA-N 0 0 218.300 3.118 50 30 BGEARN CCCCCCCCC(=O)NCc1cccnc1 ZINC000043273858 387510320 /nfs/dbraw/zinc/51/03/20/387510320.db2.gz ZUIKVWQOKQAVEG-UHFFFAOYSA-N 0 0 248.370 3.448 50 30 BGEARN C=CCNC(=O)Nc1cccc(C(C)C)c1 ZINC000043551771 166379970 /nfs/dbraw/zinc/37/99/70/166379970.db2.gz IXWXQZSKFBNECL-UHFFFAOYSA-N 0 0 218.300 3.118 50 30 BGEARN CCCCCCCCCCCC(=O)NCCO ZINC000043587537 343478644 /nfs/dbraw/zinc/47/86/44/343478644.db2.gz QZXSMBBFBXPQHI-UHFFFAOYSA-N 0 0 243.391 3.016 50 30 in-vitro BGEARN ON=C1c2ccccc2[C@@H]2C[C@@H]2c2ccccc21 ZINC000043761818 188216953 /nfs/dbraw/zinc/21/69/53/188216953.db2.gz NOPRIQWDIMTGOH-GASCZTMLSA-N 0 0 235.286 3.498 50 30 BGEARN CC1=C(CC#N)[C@](C)(CC2OCCO2)CCC1 ZINC000043762373 168086664 /nfs/dbraw/zinc/08/66/64/168086664.db2.gz WBIFZFWJNPJEDN-AWEZNQCLSA-N 0 0 235.327 3.170 50 30 BGEARN C=C(C)CC/C=C/COC(=O)CC(C)C ZINC000043762999 387273524 /nfs/dbraw/zinc/27/35/24/387273524.db2.gz ZLEPMRJYZAEGPD-FNORWQNLSA-N 0 0 210.317 3.488 50 30 BGEARN C=CC[C@@H](CC(C)=O)OCOCc1ccccc1 ZINC000043763154 387274563 /nfs/dbraw/zinc/27/45/63/387274563.db2.gz XGTDFHKUAIIVIB-HNNXBMFYSA-N 0 0 248.322 3.101 50 30 BGEARN C=CC[C@@H](CC/C=C\CO)OCc1ccccc1 ZINC000043763476 387274670 /nfs/dbraw/zinc/27/46/70/387274670.db2.gz ACGFZWXRVCNNCQ-FAOGRTBUSA-N 0 0 246.350 3.477 50 30 BGEARN C=CC[C@H](CC/C=C\CO)OCc1ccccc1 ZINC000043763477 387274653 /nfs/dbraw/zinc/27/46/53/387274653.db2.gz ACGFZWXRVCNNCQ-LWAXHKBTSA-N 0 0 246.350 3.477 50 30 BGEARN C=C[C@@]12CC[C@@H](C1)C(C)(C)C(=O)[C@]21CCCO1 ZINC000043763680 387274805 /nfs/dbraw/zinc/27/48/05/387274805.db2.gz KMYWBIHDCQRGGQ-NILFDRSVSA-N 0 0 234.339 3.117 50 30 BGEARN N#Cc1cc(C(F)(F)F)cc2cc[nH]c21 ZINC000043827685 181085155 /nfs/dbraw/zinc/08/51/55/181085155.db2.gz YTQSKKFPTJDQJO-UHFFFAOYSA-N 0 0 210.158 3.058 50 30 BGEARN N#Cc1c(Cl)c(Cl)ncc1C(F)(F)F ZINC000043828098 181072619 /nfs/dbraw/zinc/07/26/19/181072619.db2.gz BWMJZDYFJMJDNE-UHFFFAOYSA-N 0 0 240.999 3.279 50 30 BGEARN C#Cc1cccc(NC(=O)NCCCCCC)c1 ZINC000043986346 518365558 /nfs/dbraw/zinc/36/55/58/518365558.db2.gz DWRSIIWVQCJMGQ-UHFFFAOYSA-N 0 0 244.338 3.370 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2csnn2)c(C)c1 ZINC000044025238 178368986 /nfs/dbraw/zinc/36/89/86/178368986.db2.gz XDRPBDRIBWOITM-GQCTYLIASA-N 0 0 244.319 3.051 50 30 BGEARN Cc1ccc(C)c(C(=O)/C=C/c2csnn2)c1 ZINC000044025260 352131134 /nfs/dbraw/zinc/13/11/34/352131134.db2.gz XDXRPIKTUXNJLI-AATRIKPKSA-N 0 0 244.319 3.051 50 30 BGEARN CSc1ccccc1C1(C#N)CCC1 ZINC000044124819 343491911 /nfs/dbraw/zinc/49/19/11/343491911.db2.gz IFXBVFSAOIPYJP-UHFFFAOYSA-N 0 0 203.310 3.354 50 30 BGEARN COc1ccccc1/C=N/c1ccccc1OC ZINC000044124909 175315682 /nfs/dbraw/zinc/31/56/82/175315682.db2.gz ZSFQLVOYTRISDP-LFIBNONCSA-N 0 0 241.290 3.454 50 30 BGEARN CCOC(C[C@@H](C#N)c1ccccc1)OCC ZINC000044125544 170315769 /nfs/dbraw/zinc/31/57/69/170315769.db2.gz HWTARGPLTRBZOJ-ZDUSSCGKSA-N 0 0 233.311 3.083 50 30 BGEARN CCOC(C[C@H](C#N)c1ccccc1)OCC ZINC000044125548 170316279 /nfs/dbraw/zinc/31/62/79/170316279.db2.gz HWTARGPLTRBZOJ-CYBMUJFWSA-N 0 0 233.311 3.083 50 30 BGEARN CO[C@@]1(c2ccccc2)OC12CCCCC2 ZINC000044125705 344536087 /nfs/dbraw/zinc/53/60/87/344536087.db2.gz GYGHIMLKIFGIPK-AWEZNQCLSA-N 0 0 218.296 3.219 50 30 BGEARN CO[C@]1(c2ccccc2)OC12CCCCC2 ZINC000044125710 344536138 /nfs/dbraw/zinc/53/61/38/344536138.db2.gz GYGHIMLKIFGIPK-CQSZACIVSA-N 0 0 218.296 3.219 50 30 BGEARN COc1cc(OC)c(Cl)c(CC#N)c1Cl ZINC000044126447 175007367 /nfs/dbraw/zinc/00/73/67/175007367.db2.gz AZUUAIVVBYHHDN-UHFFFAOYSA-N 0 0 246.093 3.077 50 30 BGEARN CC(C)C(=O)[C@@H](C#N)c1ccccc1Cl ZINC000044268745 360004222 /nfs/dbraw/zinc/00/42/22/360004222.db2.gz SSNKLARRLWEQDM-JTQLQIEISA-N 0 0 221.687 3.172 50 30 BGEARN CC(C)C(=O)[C@H](C#N)c1ccccc1Cl ZINC000044268749 360004453 /nfs/dbraw/zinc/00/44/53/360004453.db2.gz SSNKLARRLWEQDM-SNVBAGLBSA-N 0 0 221.687 3.172 50 30 BGEARN Cc1ccc(NC(=O)C2(C#N)CCCC2)cc1C ZINC000044292841 343497825 /nfs/dbraw/zinc/49/78/25/343497825.db2.gz WJITXJLRDASTEZ-UHFFFAOYSA-N 0 0 242.322 3.326 50 30 BGEARN CN(C(=O)C1(C#N)CCCC1)C1CCCCCC1 ZINC000044297965 384581788 /nfs/dbraw/zinc/58/17/88/384581788.db2.gz IHINSAFCBNVAML-UHFFFAOYSA-N 0 0 248.370 3.252 50 30 BGEARN Cc1ccccc1[C@@H](C)Nc1ncccc1C#N ZINC000044298032 179323101 /nfs/dbraw/zinc/32/31/01/179323101.db2.gz LNRKLBVJWILEQT-GFCCVEGCSA-N 0 0 237.306 3.435 50 30 BGEARN Cc1ccccc1[C@H](C)Nc1ncccc1C#N ZINC000044298036 179340148 /nfs/dbraw/zinc/34/01/48/179340148.db2.gz LNRKLBVJWILEQT-LBPRGKRZSA-N 0 0 237.306 3.435 50 30 BGEARN CC1CCC(N(C)C(=O)C2(C#N)CCCC2)CC1 ZINC000044300207 168157812 /nfs/dbraw/zinc/15/78/12/168157812.db2.gz WXHWJQRBMZBZKZ-UHFFFAOYSA-N 0 0 248.370 3.107 50 30 BGEARN N#CCc1ccc(C(F)(F)F)c(Cl)c1 ZINC000044371014 188123392 /nfs/dbraw/zinc/12/33/92/188123392.db2.gz YJHNYZHRYHJFFK-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN OCc1ccc(OCCCCCCS)cc1 ZINC000044583788 136273053 /nfs/dbraw/zinc/27/30/53/136273053.db2.gz HHHRERFRNRFXOV-UHFFFAOYSA-N 0 0 240.368 3.048 50 30 BGEARN CCCCC#Cc1ccc(C(C)=O)s1 ZINC000044676044 187354845 /nfs/dbraw/zinc/35/48/45/187354845.db2.gz COSBYUJHAAMLIB-UHFFFAOYSA-N 0 0 206.310 3.492 50 30 BGEARN Cc1cc([C@@H](C)Nc2ccc(C#N)cn2)c(C)o1 ZINC000044730899 178234318 /nfs/dbraw/zinc/23/43/18/178234318.db2.gz ORIHBNKLROLJNK-SNVBAGLBSA-N 0 0 241.294 3.336 50 30 BGEARN Cc1cc([C@H](C)Nc2ccc(C#N)cn2)c(C)o1 ZINC000044730900 178259641 /nfs/dbraw/zinc/25/96/41/178259641.db2.gz ORIHBNKLROLJNK-JTQLQIEISA-N 0 0 241.294 3.336 50 30 BGEARN Cc1cc([C@@H](C)Nc2ncccc2C#N)c(C)o1 ZINC000044730917 178234657 /nfs/dbraw/zinc/23/46/57/178234657.db2.gz WEZVHYNRNWDIQL-SNVBAGLBSA-N 0 0 241.294 3.336 50 30 BGEARN Cc1cc([C@H](C)Nc2ncccc2C#N)c(C)o1 ZINC000044730918 178259299 /nfs/dbraw/zinc/25/92/99/178259299.db2.gz WEZVHYNRNWDIQL-JTQLQIEISA-N 0 0 241.294 3.336 50 30 BGEARN COc1ccc(/N=C\c2ccccc2O)cc1F ZINC000044835760 411141508 /nfs/dbraw/zinc/14/15/08/411141508.db2.gz QVZKLZYRIFUXDJ-SXGWCWSVSA-N 0 0 245.253 3.291 50 30 BGEARN CCSc1nnc(SCCCC#N)s1 ZINC000044865563 170658712 /nfs/dbraw/zinc/65/87/12/170658712.db2.gz CUHZTUATVYPCHH-UHFFFAOYSA-N 0 0 245.398 3.046 50 30 BGEARN C[C@@H](C#N)Sc1ccc2ccccc2n1 ZINC000044865738 352469377 /nfs/dbraw/zinc/46/93/77/352469377.db2.gz SUAPAPKHINGSOR-VIFPVBQESA-N 0 0 214.293 3.239 50 30 BGEARN C[C@H](C#N)Sc1ccc2ccccc2n1 ZINC000044865742 176556229 /nfs/dbraw/zinc/55/62/29/176556229.db2.gz SUAPAPKHINGSOR-SECBINFHSA-N 0 0 214.293 3.239 50 30 BGEARN Clc1ccc(N=NC2CCCCCC2)nn1 ZINC000044867377 411141169 /nfs/dbraw/zinc/14/11/69/411141169.db2.gz AAGMARBZRYZIJN-UHFFFAOYSA-N 0 0 238.722 3.252 50 30 BGEARN Cc1cccc(C(=O)/C=C/c2cccnc2)c1 ZINC000044867596 640469243 /nfs/dbraw/zinc/46/92/43/640469243.db2.gz JUZPLPRTSCWFFK-BQYQJAHWSA-N 0 0 223.275 3.286 50 30 BGEARN C=C(C)CN(CC)C(=O)CCc1cccs1 ZINC000044895518 533498490 /nfs/dbraw/zinc/49/84/90/533498490.db2.gz LCAJMBKEOHTWTR-UHFFFAOYSA-N 0 0 237.368 3.105 50 30 BGEARN N#Cc1ccc(N(Cc2ccccc2)C2CC2)nc1 ZINC000045026473 181114558 /nfs/dbraw/zinc/11/45/58/181114558.db2.gz VKKNYEQIVJXEPK-UHFFFAOYSA-N 0 0 249.317 3.122 50 30 BGEARN C=C1CC[C@]23CCC[C@]12C(=O)CC3(C)C ZINC000045028100 387274448 /nfs/dbraw/zinc/27/44/48/387274448.db2.gz SGUDNJOABKFNNJ-UONOGXRCSA-N 0 0 204.313 3.492 50 30 BGEARN C=C1CC[C@@]23CCC[C@@]12C(=O)CC3(C)C ZINC000045028101 356372260 /nfs/dbraw/zinc/37/22/60/356372260.db2.gz SGUDNJOABKFNNJ-KGLIPLIRSA-N 0 0 204.313 3.492 50 30 BGEARN N#Cc1ccc(Cl)cc1N1CCCCC1 ZINC000045028124 132354600 /nfs/dbraw/zinc/35/46/00/132354600.db2.gz RCDRDHWZPRRGDW-UHFFFAOYSA-N 0 0 220.703 3.202 50 30 BGEARN N#Cc1ccc(-c2ccc(Cl)nc2)cc1 ZINC000045028357 181095237 /nfs/dbraw/zinc/09/52/37/181095237.db2.gz YWAKLZXISIRFJC-UHFFFAOYSA-N 0 0 214.655 3.274 50 30 BGEARN Cc1ccccc1C(=O)[C@H]1O[C@H]1c1ccccc1 ZINC000045068359 179254048 /nfs/dbraw/zinc/25/40/48/179254048.db2.gz JKFABLSQTUYOLQ-JKSUJKDBSA-N 0 0 238.286 3.318 50 30 BGEARN Cc1ccccc1C(=O)[C@@H]1O[C@H]1c1ccccc1 ZINC000045068361 179253355 /nfs/dbraw/zinc/25/33/55/179253355.db2.gz JKFABLSQTUYOLQ-HOTGVXAUSA-N 0 0 238.286 3.318 50 30 BGEARN Cc1ccccc1C(=O)[C@H]1O[C@@H]1c1ccccc1 ZINC000045068364 179253687 /nfs/dbraw/zinc/25/36/87/179253687.db2.gz JKFABLSQTUYOLQ-HZPDHXFCSA-N 0 0 238.286 3.318 50 30 BGEARN Cc1ccccc1C(=O)[C@@H]1O[C@@H]1c1ccccc1 ZINC000045068367 179253386 /nfs/dbraw/zinc/25/33/86/179253386.db2.gz JKFABLSQTUYOLQ-CVEARBPZSA-N 0 0 238.286 3.318 50 30 BGEARN C=C[C@]1(O)C[C@@]23CC=CC[C@@]12CCCC3 ZINC000045070923 262790406 /nfs/dbraw/zinc/79/04/06/262790406.db2.gz XMGYJXQEJIJHSW-IHRRRGAJSA-N 0 0 204.313 3.204 50 30 BGEARN C=CC[C@@]1(C)C(C)=NN=C1c1ccccc1 ZINC000045071267 187806683 /nfs/dbraw/zinc/80/66/83/187806683.db2.gz DGSHHPXJNKJFMX-AWEZNQCLSA-N 0 0 212.296 3.448 50 30 BGEARN C=CC[C@]1(C)C(C)=NN=C1c1ccccc1 ZINC000045071268 188152531 /nfs/dbraw/zinc/15/25/31/188152531.db2.gz DGSHHPXJNKJFMX-CQSZACIVSA-N 0 0 212.296 3.448 50 30 BGEARN C=C[C@]1(O)C[C@]23CC=CC[C@@]12CCCC3 ZINC000045072757 387275850 /nfs/dbraw/zinc/27/58/50/387275850.db2.gz XMGYJXQEJIJHSW-RDBSUJKOSA-N 0 0 204.313 3.204 50 30 BGEARN C=CCN(Cc1cc(C)on1)Cc1ccccc1 ZINC000045796781 166347412 /nfs/dbraw/zinc/34/74/12/166347412.db2.gz CHVWZKHOAWTELK-UHFFFAOYSA-N 0 0 242.322 3.171 50 30 BGEARN Cc1ccccc1/C=C/C(=O)c1ccco1 ZINC000046085284 384420284 /nfs/dbraw/zinc/42/02/84/384420284.db2.gz RXAJARIUWSXYSZ-CMDGGOBGSA-N 0 0 212.248 3.484 50 30 BGEARN N#Cc1ccc(C(F)(F)F)nc1-c1cccnc1 ZINC000047212690 355367069 /nfs/dbraw/zinc/36/70/69/355367069.db2.gz WFRNNMVVBJHKBA-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1ccc(C(F)(F)F)nc1-c1ccncc1 ZINC000047212692 355366986 /nfs/dbraw/zinc/36/69/86/355366986.db2.gz ZLPGRTPXSYPDBM-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1ncc(C(F)(F)F)cc1-c1cccnc1 ZINC000047212694 355367057 /nfs/dbraw/zinc/36/70/57/355367057.db2.gz XQGQGYVZLBYMGM-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1ncc(C(F)(F)F)cc1-c1ccncc1 ZINC000047212696 355366996 /nfs/dbraw/zinc/36/69/96/355366996.db2.gz QLNWHWYVUZEHSP-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1ncc(-c2cccnc2)cc1C(F)(F)F ZINC000047212698 355367000 /nfs/dbraw/zinc/36/70/00/355367000.db2.gz LLBWXJCSQORJCR-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1ncc(-c2ccncc2)cc1C(F)(F)F ZINC000047212700 355366877 /nfs/dbraw/zinc/36/68/77/355366877.db2.gz NKRCZOORCFFDOR-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1nc(C(F)(F)F)ccc1-c1cccnc1 ZINC000047217414 355367773 /nfs/dbraw/zinc/36/77/73/355367773.db2.gz UWEABMSPCNJPKN-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1nc(C(F)(F)F)ccc1-c1ccncc1 ZINC000047217416 355367922 /nfs/dbraw/zinc/36/79/22/355367922.db2.gz OBLPVXXAQNWAQW-UHFFFAOYSA-N 0 0 249.195 3.034 50 30 BGEARN N#Cc1c(Cl)nsc1NC1CCCC1 ZINC000047405213 181073892 /nfs/dbraw/zinc/07/38/92/181073892.db2.gz MHEGQORSOWZPOZ-UHFFFAOYSA-N 0 0 227.720 3.023 50 30 BGEARN C=C(C)CSc1nnc(NCCC)s1 ZINC000047832483 188327716 /nfs/dbraw/zinc/32/77/16/188327716.db2.gz UOVCHKJMGQXFPE-UHFFFAOYSA-N 0 0 229.374 3.028 50 30 BGEARN C=CCNC(=O)Nc1ccccc1SCC ZINC000047856161 411167213 /nfs/dbraw/zinc/16/72/13/411167213.db2.gz QLJQGDHYFRLWNP-UHFFFAOYSA-N 0 0 236.340 3.106 50 30 BGEARN CN1CCCCC/C1=C\C(=O)c1cccc(F)c1 ZINC000048279961 411186125 /nfs/dbraw/zinc/18/61/25/411186125.db2.gz LDMLCTVVLMXCMP-SDNWHVSQSA-N 0 0 247.313 3.398 50 30 BGEARN Cc1ccc(-n2ccnc2SCC#N)c(C)c1 ZINC000048309538 178346975 /nfs/dbraw/zinc/34/69/75/178346975.db2.gz IFHINAUYMXEHOP-UHFFFAOYSA-N 0 0 243.335 3.105 50 30 BGEARN Cc1ncsc1C(=O)/C=C/c1cccc(O)c1 ZINC000048325167 411186619 /nfs/dbraw/zinc/18/66/19/411186619.db2.gz PRIJMALDOPNJFY-AATRIKPKSA-N 0 0 245.303 3.053 50 30 BGEARN C=CCN(C(=O)C=C(C)C)c1ccccc1 ZINC000048342055 411189065 /nfs/dbraw/zinc/18/90/65/411189065.db2.gz LUKZTYPQNFTZPC-UHFFFAOYSA-N 0 0 215.296 3.172 50 30 BGEARN Cc1ncsc1C(=O)/C=C/c1cccs1 ZINC000048367039 634549118 /nfs/dbraw/zinc/54/91/18/634549118.db2.gz PTGAZSUYDOOGTL-SNAWJCMRSA-N 0 0 235.333 3.409 50 30 BGEARN CCC(CC)C(=O)Nc1ccc(CC#N)cc1 ZINC000048463145 168341040 /nfs/dbraw/zinc/34/10/40/168341040.db2.gz YLBICFZQMIDUSI-UHFFFAOYSA-N 0 0 230.311 3.127 50 30 BGEARN CCC[C@@H](C)C(=O)Nc1ccc(CC#N)cc1 ZINC000048463146 169353401 /nfs/dbraw/zinc/35/34/01/169353401.db2.gz MBKKOXQWRIAAQJ-LLVKDONJSA-N 0 0 230.311 3.127 50 30 BGEARN CCC[C@H](C)C(=O)Nc1ccc(CC#N)cc1 ZINC000048463147 490185951 /nfs/dbraw/zinc/18/59/51/490185951.db2.gz MBKKOXQWRIAAQJ-NSHDSACASA-N 0 0 230.311 3.127 50 30 BGEARN COc1ccccc1COc1ccc(C#N)cc1 ZINC000048484670 175332039 /nfs/dbraw/zinc/33/20/39/175332039.db2.gz QUDIYMSBUXJXCP-UHFFFAOYSA-N 0 0 239.274 3.146 50 30 BGEARN O=C(/C=C\c1ccc([N+](=O)[O-])o1)c1cccs1 ZINC000048520763 641691520 /nfs/dbraw/zinc/69/15/20/641691520.db2.gz NCJXHQDDCKSBAU-HYXAFXHYSA-N 0 0 249.247 3.145 50 30 BGEARN Cc1cccc(/C=C/C(=O)c2ccncc2)c1 ZINC000048523348 384495063 /nfs/dbraw/zinc/49/50/63/384495063.db2.gz FKDYWDPGOOORCY-AATRIKPKSA-N 0 0 223.275 3.286 50 30 BGEARN CCC(CC)Nc1snc(Cl)c1C#N ZINC000048544174 168395402 /nfs/dbraw/zinc/39/54/02/168395402.db2.gz DCFJVVJUJQGLCT-UHFFFAOYSA-N 0 0 229.736 3.269 50 30 BGEARN Cc1ccc(/C=C\C(=O)c2ccc(C)o2)o1 ZINC000048557377 641692413 /nfs/dbraw/zinc/69/24/13/641692413.db2.gz YBPPUFINQDVBKF-SREVYHEPSA-N 0 0 216.236 3.386 50 30 BGEARN CC(C)CC(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000048824394 166771425 /nfs/dbraw/zinc/77/14/25/166771425.db2.gz MKXNIUMHRIXHGU-UHFFFAOYSA-N 0 0 236.702 3.196 50 30 BGEARN N#Cc1ccc(Oc2ccc3ncccc3c2)nc1 ZINC000049390970 188399782 /nfs/dbraw/zinc/39/97/82/188399782.db2.gz QOOGAVLRBKAYKM-UHFFFAOYSA-N 0 0 247.257 3.294 50 30 BGEARN N#CCCSc1nc(-c2ccccc2)c[nH]1 ZINC000049493446 188124413 /nfs/dbraw/zinc/12/44/13/188124413.db2.gz LECGSLHBTKIGBU-UHFFFAOYSA-N 0 0 229.308 3.082 50 30 BGEARN Cc1ccc([C@@H](C#N)N2CCCCC2)cc1 ZINC000049786117 384564316 /nfs/dbraw/zinc/56/43/16/384564316.db2.gz ODSCMMRYKLWCKV-CQSZACIVSA-N 0 0 214.312 3.046 50 30 BGEARN Cc1ccc([C@H](C#N)N2CCCCC2)cc1 ZINC000049786118 384564534 /nfs/dbraw/zinc/56/45/34/384564534.db2.gz ODSCMMRYKLWCKV-AWEZNQCLSA-N 0 0 214.312 3.046 50 30 BGEARN N#Cc1cn(C(=O)c2ccccc2)c2ccccc12 ZINC000049834216 181161917 /nfs/dbraw/zinc/16/19/17/181161917.db2.gz WBCBIRFUTIXTHJ-UHFFFAOYSA-N 0 0 246.269 3.201 50 30 BGEARN N#CC1(NC2CCCCC2)CCCCC1 ZINC000049841039 181030178 /nfs/dbraw/zinc/03/01/78/181030178.db2.gz OUAURGNVVSZCEB-UHFFFAOYSA-N 0 0 206.333 3.135 50 30 BGEARN CN=C(Nc1ccc(Cl)cc1)c1cccnc1 ZINC000050399903 384014204 /nfs/dbraw/zinc/01/42/04/384014204.db2.gz IXZSDHIWDBOYOX-UHFFFAOYSA-N 0 0 245.713 3.033 50 30 BGEARN Cc1ccc(C/N=C/c2ccccc2O)cc1 ZINC000051315039 385735216 /nfs/dbraw/zinc/73/52/16/385735216.db2.gz DSZFNPOGONTMCN-LFIBNONCSA-N 0 0 225.291 3.320 50 30 BGEARN O=C(/C=C/c1ccc2ccccc2n1)c1ccc[nH]1 ZINC000051330114 385134198 /nfs/dbraw/zinc/13/41/98/385134198.db2.gz RWRJXWBPUNOAOJ-MDZDMXLPSA-N 0 0 248.285 3.459 50 30 BGEARN Cc1ccc(C#N)c(OC2CCCC2)c1 ZINC000051598306 178365254 /nfs/dbraw/zinc/36/52/54/178365254.db2.gz DNSCQTJIPQIHNA-UHFFFAOYSA-N 0 0 201.269 3.188 50 30 BGEARN CC(C)(C)OC(=O)Nc1ccc(CC#N)cc1 ZINC000051606134 384675142 /nfs/dbraw/zinc/67/51/42/384675142.db2.gz RMXGPJWRYXDDCW-UHFFFAOYSA-N 0 0 232.283 3.100 50 30 BGEARN CC(C)CCNc1ccc(F)c(C#N)c1 ZINC000051635216 166867158 /nfs/dbraw/zinc/86/71/58/166867158.db2.gz BBKVVEBHSKKPLG-UHFFFAOYSA-N 0 0 206.264 3.155 50 30 BGEARN CC[C@@H](C)CNc1ccc(F)c(C#N)c1 ZINC000051635722 387389215 /nfs/dbraw/zinc/38/92/15/387389215.db2.gz VLNVEXXMASJVEV-SECBINFHSA-N 0 0 206.264 3.155 50 30 BGEARN CC[C@H](C)CNc1ccc(F)c(C#N)c1 ZINC000051635724 171287504 /nfs/dbraw/zinc/28/75/04/171287504.db2.gz VLNVEXXMASJVEV-VIFPVBQESA-N 0 0 206.264 3.155 50 30 BGEARN N#Cc1ccc(NCC#Cc2ccccc2)cc1 ZINC000051814052 181119164 /nfs/dbraw/zinc/11/91/64/181119164.db2.gz LQIOEIDSSFXFKK-UHFFFAOYSA-N 0 0 232.286 3.022 50 30 BGEARN CC(C)N(CC#N)Cc1cccc(Cl)c1 ZINC000051906934 411449641 /nfs/dbraw/zinc/44/96/41/411449641.db2.gz ZWMYIQATXKWEBJ-UHFFFAOYSA-N 0 0 222.719 3.074 50 30 BGEARN N#Cc1c(N)sc2cc(Cl)ccc12 ZINC000051943557 181077979 /nfs/dbraw/zinc/07/79/79/181077979.db2.gz QQPPEPAITIGSDB-UHFFFAOYSA-N 0 0 208.673 3.009 50 30 BGEARN Cc1cc(Cl)c2cc(C#N)ccc2n1 ZINC000052513997 178061769 /nfs/dbraw/zinc/06/17/69/178061769.db2.gz ABVWWWVBGUDBNT-UHFFFAOYSA-N 0 0 202.644 3.068 50 30 BGEARN N#Cc1cc(Cl)ccc1OCC(F)(F)F ZINC000052859801 181086851 /nfs/dbraw/zinc/08/68/51/181086851.db2.gz OECCDDSFWRRZFB-UHFFFAOYSA-N 0 0 235.592 3.153 50 30 BGEARN CN(CC#N)C(c1ccccc1)c1ccccc1 ZINC000053399551 172599939 /nfs/dbraw/zinc/59/99/39/172599939.db2.gz VVRKHLSBWPNCNF-UHFFFAOYSA-N 0 0 236.318 3.231 50 30 BGEARN Cc1cc(Oc2nccnc2C#N)ccc1Cl ZINC000054379894 178215514 /nfs/dbraw/zinc/21/55/14/178215514.db2.gz RUIUIJMQHJFYDY-UHFFFAOYSA-N 0 0 245.669 3.102 50 30 BGEARN C=CCN(Cc1ccc(F)cc1)C(=O)C1(C)CC1 ZINC000055168364 166347271 /nfs/dbraw/zinc/34/72/71/166347271.db2.gz GMHNWUOTJMUTBH-UHFFFAOYSA-N 0 0 247.313 3.140 50 30 BGEARN C=CCC(=O)Nc1c(C)cnn1C(CC)CC ZINC000055196011 188300771 /nfs/dbraw/zinc/30/07/71/188300771.db2.gz XQVDOSBPYPZWBB-UHFFFAOYSA-N 0 0 235.331 3.067 50 30 BGEARN N#Cc1ccc2[nH]c([C@@H]3C[C@H]4C=C[C@@H]3C4)nc2c1 ZINC000055270781 181131765 /nfs/dbraw/zinc/13/17/65/181131765.db2.gz FZGSLBKCDAEQNE-MVWJERBFSA-N 0 0 235.290 3.114 50 30 BGEARN N#Cc1ccc2[nH]c([C@H]3C[C@H]4C=C[C@@H]3C4)nc2c1 ZINC000055270783 181131654 /nfs/dbraw/zinc/13/16/54/181131654.db2.gz FZGSLBKCDAEQNE-WCQGTBRESA-N 0 0 235.290 3.114 50 30 BGEARN C=C(C)CN(C)c1nc(C)nc2sccc21 ZINC000055282547 353349918 /nfs/dbraw/zinc/34/99/18/353349918.db2.gz KSQNFFDQUGOIER-UHFFFAOYSA-N 0 0 233.340 3.012 50 30 BGEARN N#CCSc1cccc(Br)c1 ZINC000055307712 191000101 /nfs/dbraw/zinc/00/01/01/191000101.db2.gz OHIIDFXWQGFHJA-UHFFFAOYSA-N 0 0 228.114 3.065 50 30 BGEARN C[C@@H](C#N)Sc1cccc(Br)c1 ZINC000055307788 388715213 /nfs/dbraw/zinc/71/52/13/388715213.db2.gz CPCGMWGGSKEXSJ-ZETCQYMHSA-N 0 0 242.141 3.453 50 30 BGEARN C[C@H](C#N)Sc1cccc(Br)c1 ZINC000055307790 388715249 /nfs/dbraw/zinc/71/52/49/388715249.db2.gz CPCGMWGGSKEXSJ-SSDOTTSWSA-N 0 0 242.141 3.453 50 30 BGEARN N#CC1(c2ccccc2Br)CCC1 ZINC000055336230 181031828 /nfs/dbraw/zinc/03/18/28/181031828.db2.gz WQNBUMDTSAQSMG-UHFFFAOYSA-N 0 0 236.112 3.394 50 30 BGEARN C=CCOc1cccc(NC(=O)C2CCCC2)c1 ZINC000055714378 386184353 /nfs/dbraw/zinc/18/43/53/386184353.db2.gz CBVSZIBAISTNSC-UHFFFAOYSA-N 0 0 245.322 3.380 50 30 BGEARN FC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000056897668 180878354 /nfs/dbraw/zinc/87/83/54/180878354.db2.gz KAVGMUDTWQVPDF-UHFFFAOYSA-N 0 0 238.024 3.382 50 30 world BGEARN Fc1ccc(NC2=NCCCCC2)c(F)c1F ZINC000057286236 388355941 /nfs/dbraw/zinc/35/59/41/388355941.db2.gz FWAYWQQZXUIAKR-UHFFFAOYSA-N 0 0 242.244 3.298 50 30 BGEARN Oc1ccccc1/C=N/Cc1ccccc1F ZINC000057411763 183300276 /nfs/dbraw/zinc/30/02/76/183300276.db2.gz XIPVBRGMYXHKIC-MHWRWJLKSA-N 0 0 229.254 3.150 50 30 BGEARN Oc1ccccc1/C=N/Cc1ccc(F)cc1 ZINC000057411767 183299518 /nfs/dbraw/zinc/29/95/18/183299518.db2.gz WKOHSDFSVNCBLZ-MHWRWJLKSA-N 0 0 229.254 3.150 50 30 BGEARN Oc1ccccc1/C=N/Cc1ccc(F)cc1F ZINC000057411768 183299528 /nfs/dbraw/zinc/29/95/28/183299528.db2.gz WCSFQGOWUAEVJZ-RQZCQDPDSA-N 0 0 247.244 3.290 50 30 BGEARN Oc1ccccc1/C=N/Cc1cc(F)cc(F)c1 ZINC000057411770 183300651 /nfs/dbraw/zinc/30/06/51/183300651.db2.gz SSKKBWXAZCMUHF-RQZCQDPDSA-N 0 0 247.244 3.290 50 30 BGEARN Oc1ccccc1/C=N/Cc1cccs1 ZINC000057411802 183299710 /nfs/dbraw/zinc/29/97/10/183299710.db2.gz XYCKULYCPLQLBB-MDWZMJQESA-N 0 0 217.293 3.073 50 30 BGEARN Cc1ccc(CC/N=C/c2ccccc2O)cc1 ZINC000057411819 388360077 /nfs/dbraw/zinc/36/00/77/388360077.db2.gz AYFWKEIGNXKADZ-SFQUDFHCSA-N 0 0 239.318 3.362 50 30 BGEARN Oc1ccccc1/C=N/CCc1cccs1 ZINC000057411829 183300775 /nfs/dbraw/zinc/30/07/75/183300775.db2.gz UHZFVQVLMWHSTM-GXDHUFHOSA-N 0 0 231.320 3.115 50 30 BGEARN Oc1ccccc1/C=N/CCCc1ccccc1 ZINC000057411832 183299900 /nfs/dbraw/zinc/29/99/00/183299900.db2.gz ODDSBDVOXHNALJ-GHRIWEEISA-N 0 0 239.318 3.444 50 30 BGEARN Cc1ccccc1C/N=C/c1ccccc1O ZINC000057411843 179255712 /nfs/dbraw/zinc/25/57/12/179255712.db2.gz KEVDUQIGMWAAAN-LFIBNONCSA-N 0 0 225.291 3.320 50 30 BGEARN Cc1cccc(C/N=C/c2ccccc2O)c1 ZINC000057411852 179051240 /nfs/dbraw/zinc/05/12/40/179051240.db2.gz WUABZSLIFDPQOA-LFIBNONCSA-N 0 0 225.291 3.320 50 30 BGEARN COc1ccc(C)c(/N=C\c2ccccc2O)c1 ZINC000057412014 175069870 /nfs/dbraw/zinc/06/98/70/175069870.db2.gz DYFICQJADMUYFY-YBEGLDIGSA-N 0 0 241.290 3.460 50 30 BGEARN CN(c1ccc(C#N)cn1)[C@@H]1CCc2ccccc21 ZINC000057516942 388361338 /nfs/dbraw/zinc/36/13/38/388361338.db2.gz OJAHLFSTBXRPCS-OAHLLOKOSA-N 0 0 249.317 3.077 50 30 BGEARN CN(c1ccc(C#N)cn1)[C@H]1CCc2ccccc21 ZINC000057516945 388361462 /nfs/dbraw/zinc/36/14/62/388361462.db2.gz OJAHLFSTBXRPCS-HNNXBMFYSA-N 0 0 249.317 3.077 50 30 BGEARN Cc1ccc(C(=O)/C=C/c2cccc(O)c2)o1 ZINC000057517342 178368444 /nfs/dbraw/zinc/36/84/44/178368444.db2.gz HHTPQWDDBWOVFE-VOTSOKGWSA-N 0 0 228.247 3.190 50 30 BGEARN Cc1ccccc1C1CCN(CCC#N)CC1 ZINC000057518011 179256337 /nfs/dbraw/zinc/25/63/37/179256337.db2.gz AFSDHUUHHIYVRZ-UHFFFAOYSA-N 0 0 228.339 3.088 50 30 BGEARN N#Cc1ccc(Nc2ncnc3ccccc32)cc1 ZINC000057524304 188301320 /nfs/dbraw/zinc/30/13/20/188301320.db2.gz MHNVUCSIWIKLII-UHFFFAOYSA-N 0 0 246.273 3.245 50 30 BGEARN COc1ccccc1OCCCC(C)(C)C#N ZINC000057713478 175340420 /nfs/dbraw/zinc/34/04/20/175340420.db2.gz PPMISFOPCZNVJN-UHFFFAOYSA-N 0 0 233.311 3.404 50 30 BGEARN C=C(Br)CN(C)Cc1ccccc1 ZINC000057753508 384964344 /nfs/dbraw/zinc/96/43/44/384964344.db2.gz SPHHUCGYUGGGPF-UHFFFAOYSA-N 0 0 240.144 3.027 50 30 BGEARN CC(C)(NCC#N)c1cccc(C(F)(F)F)c1 ZINC000057846931 388369792 /nfs/dbraw/zinc/36/97/92/388369792.db2.gz GFHGJYURZBJDEO-UHFFFAOYSA-N 0 0 242.244 3.054 50 30 BGEARN Cc1ccc(-c2cc(CS)no2)cc1 ZINC000057938256 178320205 /nfs/dbraw/zinc/32/02/05/178320205.db2.gz WAGSLJYDJSMXNL-UHFFFAOYSA-N 0 0 205.282 3.080 50 30 BGEARN C=C(C)CN(CC)C(=O)Nc1ccccc1 ZINC000058031081 188356204 /nfs/dbraw/zinc/35/62/04/188356204.db2.gz ZGRLXCAQYXRODZ-UHFFFAOYSA-N 0 0 218.300 3.117 50 30 BGEARN Cc1sc2ncnc(N[C@@H](C)CC#N)c2c1C ZINC000058203418 180560274 /nfs/dbraw/zinc/56/02/74/180560274.db2.gz LHYQENVJIIHBIU-ZETCQYMHSA-N 0 0 246.339 3.022 50 30 BGEARN Cc1sc2ncnc(N[C@H](C)CC#N)c2c1C ZINC000058203419 180560032 /nfs/dbraw/zinc/56/00/32/180560032.db2.gz LHYQENVJIIHBIU-SSDOTTSWSA-N 0 0 246.339 3.022 50 30 BGEARN Cc1cc(C#N)ccc1OCc1ccc(C#N)cc1 ZINC000058203508 388378652 /nfs/dbraw/zinc/37/86/52/388378652.db2.gz GXNCKWHOPIFLQA-UHFFFAOYSA-N 0 0 248.285 3.317 50 30 BGEARN N#CCCCSc1ccc2c(c1)OCCCO2 ZINC000058247845 384993785 /nfs/dbraw/zinc/99/37/85/384993785.db2.gz WKQDDACEEBCVRL-UHFFFAOYSA-N 0 0 249.335 3.244 50 30 BGEARN Cc1ccc2c(c1)C/C(=C\c1cccnc1)C2=O ZINC000058250527 384992770 /nfs/dbraw/zinc/99/27/70/384992770.db2.gz ZLQQKBNVDJWRBS-RIYZIHGNSA-N 0 0 235.286 3.212 50 30 BGEARN C=C(C)CN(CC)C(=O)Nc1ccc(F)cc1 ZINC000058272254 386291352 /nfs/dbraw/zinc/29/13/52/386291352.db2.gz ZUSZDZDCFAHGCG-UHFFFAOYSA-N 0 0 236.290 3.256 50 30 BGEARN C=C(C)CN(CC)C(=O)c1c(F)cccc1F ZINC000058280906 386291318 /nfs/dbraw/zinc/29/13/18/386291318.db2.gz DKNOCEWNEASFFQ-UHFFFAOYSA-N 0 0 239.265 3.003 50 30 BGEARN O=C(/C=C/c1ccc2ncccc2c1)c1ccc[nH]1 ZINC000058324583 181838525 /nfs/dbraw/zinc/83/85/25/181838525.db2.gz RJUXXHKOSDOGDG-SOFGYWHQSA-N 0 0 248.285 3.459 50 30 BGEARN CN(Cc1ccccc1F)c1cccc(C#N)c1 ZINC000058441004 398324584 /nfs/dbraw/zinc/32/45/84/398324584.db2.gz CFASALSHCJNFAI-UHFFFAOYSA-N 0 0 240.281 3.334 50 30 BGEARN CC[C@@H](C)N(C)C(=O)Nc1cc(C#N)ccc1C ZINC000058451523 372029345 /nfs/dbraw/zinc/02/93/45/372029345.db2.gz AKNACJKRDMKDON-LLVKDONJSA-N 0 0 245.326 3.129 50 30 BGEARN Cc1ccc(C#N)cc1NC(=O)N[C@@H](C)C(C)C ZINC000058453666 388384397 /nfs/dbraw/zinc/38/43/97/388384397.db2.gz CKNMLYBGTXKOSU-NSHDSACASA-N 0 0 245.326 3.033 50 30 BGEARN C=CCN(C(=O)c1ccoc1)c1ccccc1 ZINC000058505117 166312933 /nfs/dbraw/zinc/31/29/33/166312933.db2.gz BJFXFAOPHSKULW-UHFFFAOYSA-N 0 0 227.263 3.112 50 30 BGEARN C#Cc1ccc(Cl)cc1C(F)(F)F ZINC000058626275 386315321 /nfs/dbraw/zinc/31/53/21/386315321.db2.gz QWJRWJFXESMNBP-UHFFFAOYSA-N 0 0 204.578 3.340 50 30 BGEARN CCCCCCCCCCCCOC(=O)CN ZINC000059158709 188302655 /nfs/dbraw/zinc/30/26/55/188302655.db2.gz YVZRXRJDBYHNMK-UHFFFAOYSA-N 0 0 243.391 3.409 50 30 BGEARN CN(Cc1ccccc1)c1cccc(C#N)c1 ZINC000059183941 353144271 /nfs/dbraw/zinc/14/42/71/353144271.db2.gz MQEZKGNWOQOWON-UHFFFAOYSA-N 0 0 222.291 3.195 50 30 BGEARN N#Cc1cccc(C(=O)/C=C/c2cccc(O)c2)c1 ZINC000059270222 181134941 /nfs/dbraw/zinc/13/49/41/181134941.db2.gz ZDJAFRPKQBHYTI-BQYQJAHWSA-N 0 0 249.269 3.160 50 30 BGEARN N#Cc1cc(Cl)nc(-c2ccc(F)cc2)c1 ZINC000059307351 181087414 /nfs/dbraw/zinc/08/74/14/181087414.db2.gz BEOZDPFJDMEOJM-UHFFFAOYSA-N 0 0 232.645 3.413 50 30 BGEARN CCCCCCCCCOC(=O)CS ZINC000059448531 386474495 /nfs/dbraw/zinc/47/44/95/386474495.db2.gz YRIQTCODFIJDKE-UHFFFAOYSA-N 0 0 218.362 3.210 50 30 BGEARN CCn1cc(C(=O)/C=C/c2ccc(C)s2)cn1 ZINC000060108572 385070227 /nfs/dbraw/zinc/07/02/27/385070227.db2.gz AGAQFJLWCFQPGG-VOTSOKGWSA-N 0 0 246.335 3.169 50 30 BGEARN N#CCCSc1ccc(C(F)(F)F)cc1N ZINC000060276673 385077410 /nfs/dbraw/zinc/07/74/10/385077410.db2.gz RJYPRUDPEALNKW-UHFFFAOYSA-N 0 0 246.257 3.293 50 30 BGEARN COc1cc(CC#N)ccc1SC(F)F ZINC000060279958 385076627 /nfs/dbraw/zinc/07/66/27/385076627.db2.gz PCGCPMZSLAPJSQ-UHFFFAOYSA-N 0 0 229.251 3.076 50 30 BGEARN C=CCCC(=O)N1CCCc2cccc(C)c21 ZINC000060364866 534606428 /nfs/dbraw/zinc/60/64/28/534606428.db2.gz BDPPFCVQIFZPGJ-UHFFFAOYSA-N 0 0 229.323 3.240 50 30 BGEARN O/N=C1\CCCCc2c3ccccc3[nH]c21 ZINC000061715000 385133781 /nfs/dbraw/zinc/13/37/81/385133781.db2.gz DAVJGXAMEDVKAI-NTCAYCPXSA-N 0 0 214.268 3.073 50 30 BGEARN N#Cc1cc(Cl)nc2ccc(Cl)cc12 ZINC000062151958 181087254 /nfs/dbraw/zinc/08/72/54/181087254.db2.gz FARGULUBVYWUNI-UHFFFAOYSA-N 0 0 223.062 3.413 50 30 BGEARN N#Cc1ccc2ccc(C(F)(F)F)cc2n1 ZINC000062610858 385177263 /nfs/dbraw/zinc/17/72/63/385177263.db2.gz LAVRDEKJWSGNPB-UHFFFAOYSA-N 0 0 222.169 3.125 50 30 BGEARN N#Cc1cccc(Oc2ccc([N+](=O)[O-])cc2)c1 ZINC000062619539 181142774 /nfs/dbraw/zinc/14/27/74/181142774.db2.gz ICUJVTKZUNIFAB-UHFFFAOYSA-N 0 0 240.218 3.259 50 30 BGEARN N#Cc1ccc(-c2ccccc2F)[nH]c1=S ZINC000062720732 181095967 /nfs/dbraw/zinc/09/59/67/181095967.db2.gz ZOLCCMWMQVMQOR-UHFFFAOYSA-N 0 0 230.267 3.048 50 30 BGEARN CC(C)COc1cc(Cl)ccc1C#N ZINC000062790149 188486793 /nfs/dbraw/zinc/48/67/93/188486793.db2.gz PAAWEQOQGXZRBW-UHFFFAOYSA-N 0 0 209.676 3.246 50 30 BGEARN Cc1cc(Br)cc2cc(C#N)oc21 ZINC000063061859 385367256 /nfs/dbraw/zinc/36/72/56/385367256.db2.gz ZRGRCVXVXYIDCO-UHFFFAOYSA-N 0 0 236.068 3.375 50 30 BGEARN C=C[C@@](F)(Cl)C(F)(F)Br ZINC000063457944 386561720 /nfs/dbraw/zinc/56/17/20/386561720.db2.gz VULPFOSLGWWARI-VKHMYHEASA-N 0 0 223.419 3.065 50 30 BGEARN C=C(Br)Cc1ccc(F)c(F)c1 ZINC000063457946 386562442 /nfs/dbraw/zinc/56/24/42/386562442.db2.gz YDIPQOVQZQTBRC-UHFFFAOYSA-N 0 0 233.055 3.416 50 30 BGEARN C=C(Br)Cc1cc(F)cc(F)c1 ZINC000063457947 188223951 /nfs/dbraw/zinc/22/39/51/188223951.db2.gz QVQUVTNCAAMBTB-UHFFFAOYSA-N 0 0 233.055 3.416 50 30 BGEARN C=C(Br)Cc1cccc(F)c1 ZINC000063457951 386562627 /nfs/dbraw/zinc/56/26/27/386562627.db2.gz DQJILSVWEOMVKA-UHFFFAOYSA-N 0 0 215.065 3.277 50 30 BGEARN N#Cc1ccc2c(c1)ncn2C1CCCCC1 ZINC000065337236 181132545 /nfs/dbraw/zinc/13/25/45/181132545.db2.gz DURWCXWCURBKLM-UHFFFAOYSA-N 0 0 225.295 3.413 50 30 BGEARN N#Cc1ccc(F)c(-c2ccc(O)cc2)c1 ZINC000065339977 181113345 /nfs/dbraw/zinc/11/33/45/181113345.db2.gz UDVBQAKNVJDZFN-UHFFFAOYSA-N 0 0 213.211 3.070 50 30 BGEARN N#Cc1cccc(-c2ccc(O)cc2)c1F ZINC000065339980 385069354 /nfs/dbraw/zinc/06/93/54/385069354.db2.gz XEXWPWIUOVCEIJ-UHFFFAOYSA-N 0 0 213.211 3.070 50 30 BGEARN Cc1cc(O)cc(-c2cccc(C#N)c2)c1 ZINC000065340241 385070394 /nfs/dbraw/zinc/07/03/94/385070394.db2.gz UYUJGAPBDHQRSG-UHFFFAOYSA-N 0 0 209.248 3.239 50 30 BGEARN Cc1cc(-c2ccc(C#N)cc2)ccc1O ZINC000065340242 385070411 /nfs/dbraw/zinc/07/04/11/385070411.db2.gz NENYHEMJBYIEIC-UHFFFAOYSA-N 0 0 209.248 3.239 50 30 BGEARN N#Cc1cccc(-c2ccc(O)c(F)c2)c1 ZINC000065340706 385065719 /nfs/dbraw/zinc/06/57/19/385065719.db2.gz PTNAUPLYUSSPKH-UHFFFAOYSA-N 0 0 213.211 3.070 50 30 BGEARN N#CCC(=O)c1ccc(Cc2ccccc2)cc1 ZINC000065362695 386728041 /nfs/dbraw/zinc/72/80/41/386728041.db2.gz ATWZNUYMQQXKFL-UHFFFAOYSA-N 0 0 235.286 3.374 50 30 BGEARN COc1cccc(F)c1-c1nc(C)ccc1C#N ZINC000065371657 175273046 /nfs/dbraw/zinc/27/30/46/175273046.db2.gz CTLYDVKRUUOWFV-UHFFFAOYSA-N 0 0 242.253 3.076 50 30 BGEARN COc1ccc(Cl)cc1-c1cc(C#N)ccn1 ZINC000065373129 175119626 /nfs/dbraw/zinc/11/96/26/175119626.db2.gz VHKFWQWYPCWJDI-UHFFFAOYSA-N 0 0 244.681 3.282 50 30 BGEARN C=C1C(C)(C)[C@H]2CC[C@]1(c1nnc(C3CC3)[nH]1)C2 ZINC000065396902 386640859 /nfs/dbraw/zinc/64/08/59/386640859.db2.gz RGPFPLUWKRHKFY-NHYWBVRUSA-N 0 0 243.354 3.316 50 30 BGEARN C=C(C)[C@@H]1CC=C(CN(C)Cc2ncc[nH]2)CC1 ZINC000065404689 386643512 /nfs/dbraw/zinc/64/35/12/386643512.db2.gz XKCNNQFIBCZGQM-CQSZACIVSA-N 0 0 245.370 3.144 50 30 BGEARN Cc1ccc(-c2ncccc2C#N)c2cccnc12 ZINC000065462055 178338814 /nfs/dbraw/zinc/33/88/14/178338814.db2.gz BMMLQGHCIBARMX-UHFFFAOYSA-N 0 0 245.285 3.477 50 30 BGEARN N#Cc1cccc(/C=C/c2ccccc2)n1 ZINC000065462690 181134273 /nfs/dbraw/zinc/13/42/73/181134273.db2.gz MXYRHLHQIBBEKY-MDZDMXLPSA-N 0 0 206.248 3.124 50 30 BGEARN C=CCN(Cc1ccco1)C(=O)C[C@H]1C=CCC1 ZINC000065497769 353728792 /nfs/dbraw/zinc/72/87/92/353728792.db2.gz JOLVLKITPILFBK-ZDUSSCGKSA-N 0 0 245.322 3.151 50 30 BGEARN C=CCN(Cc1ccco1)C(=O)C[C@@H]1C=CCC1 ZINC000065497774 518787430 /nfs/dbraw/zinc/78/74/30/518787430.db2.gz JOLVLKITPILFBK-CYBMUJFWSA-N 0 0 245.322 3.151 50 30 BGEARN COc1cc(F)ccc1-c1nc(C)ccc1C#N ZINC000065525835 388677670 /nfs/dbraw/zinc/67/76/70/388677670.db2.gz POYSMRBXBVWWDT-UHFFFAOYSA-N 0 0 242.253 3.076 50 30 BGEARN C=CCN(C)C(=O)c1c(C)c(C)cc(C)c1C ZINC000065528562 166321742 /nfs/dbraw/zinc/32/17/42/166321742.db2.gz RBVHRYPZRVJCQU-UHFFFAOYSA-N 0 0 231.339 3.178 50 30 BGEARN CC(C)(C)C(=O)CCc1ccc(C#N)cc1 ZINC000065530958 166520279 /nfs/dbraw/zinc/52/02/79/166520279.db2.gz WPNJLTOELCVMBV-UHFFFAOYSA-N 0 0 215.296 3.106 50 30 BGEARN C=CCCc1nc(C2CC2)nn1-c1ccccc1 ZINC000065535654 166305650 /nfs/dbraw/zinc/30/56/50/166305650.db2.gz LETSESKEDZYICY-UHFFFAOYSA-N 0 0 239.322 3.263 50 30 BGEARN CN(CC#N)Cc1ccccc1-c1ccccc1 ZINC000065586712 172601508 /nfs/dbraw/zinc/60/15/08/172601508.db2.gz WPIWPQKBOHTGRK-UHFFFAOYSA-N 0 0 236.318 3.309 50 30 BGEARN O=C(/C=C/c1cccc(O)c1)c1ccsc1 ZINC000065594598 388114397 /nfs/dbraw/zinc/11/43/97/388114397.db2.gz DEWMUTKSKGYIGR-SNAWJCMRSA-N 0 0 230.288 3.350 50 30 BGEARN O=C(/C=C/c1ccc(O)cc1)c1ccsc1 ZINC000065594799 181837495 /nfs/dbraw/zinc/83/74/95/181837495.db2.gz DWAIJMAOAMTDPI-ZZXKWVIFSA-N 0 0 230.288 3.350 50 30 BGEARN O=C(/C=C/c1cccnc1)c1ccsc1 ZINC000065606706 181842474 /nfs/dbraw/zinc/84/24/74/181842474.db2.gz HVRUOKKFKHQWID-ONEGZZNKSA-N 0 0 215.277 3.039 50 30 BGEARN N#Cc1cccc(C(=O)/C=C/c2ccc(O)cc2)c1 ZINC000065620886 181134669 /nfs/dbraw/zinc/13/46/69/181134669.db2.gz XTRNADLAWIPASR-RMKNXTFCSA-N 0 0 249.269 3.160 50 30 BGEARN CC(C)(C)c1nc2c(o1)c(C#N)cnc2Cl ZINC000066054456 398309106 /nfs/dbraw/zinc/30/91/06/398309106.db2.gz ZHPGDUZRJLAWCR-UHFFFAOYSA-N 0 0 235.674 3.045 50 30 BGEARN C#Cc1ccc(-c2ccc(C#C)cc2)cc1 ZINC000066055324 166220208 /nfs/dbraw/zinc/22/02/08/166220208.db2.gz MXJJMQSKDPNPSX-UHFFFAOYSA-N 0 0 202.256 3.316 50 30 BGEARN C=CCOc1ccccc1N(CC=C)C(=O)CC ZINC000066275282 386685502 /nfs/dbraw/zinc/68/55/02/386685502.db2.gz WALJHXYXSNRKMN-UHFFFAOYSA-N 0 0 245.322 3.180 50 30 BGEARN N#Cc1cc(C(F)(F)F)nc2ccccc12 ZINC000066322692 181085083 /nfs/dbraw/zinc/08/50/83/181085083.db2.gz JTPAVLXWCPOQJJ-UHFFFAOYSA-N 0 0 222.169 3.125 50 30 BGEARN Fc1nccc(C(F)(F)F)c1C(F)(F)F ZINC000066323375 343864944 /nfs/dbraw/zinc/86/49/44/343864944.db2.gz WSWPEPLPDVBJGA-UHFFFAOYSA-N 0 0 233.086 3.258 50 30 BGEARN N#CC1(c2cccc(O)c2)CCCCC1 ZINC000066339903 181031658 /nfs/dbraw/zinc/03/16/58/181031658.db2.gz YDTUETIJAQWPHQ-UHFFFAOYSA-N 0 0 201.269 3.118 50 30 BGEARN N#CC1(c2ccc(C(F)(F)F)cc2)CC1 ZINC000066346368 181030283 /nfs/dbraw/zinc/03/02/83/181030283.db2.gz WGLHDYUQTLHLHA-UHFFFAOYSA-N 0 0 211.186 3.261 50 30 BGEARN C=C(C)CNc1ccc(C)c(C(=O)NC(C)C)c1 ZINC000066471923 187363349 /nfs/dbraw/zinc/36/33/49/187363349.db2.gz CEBARHJXXAMHSU-UHFFFAOYSA-N 0 0 246.354 3.121 50 30 BGEARN Cc1nc(COc2ccc(C#N)c(F)c2)cs1 ZINC000066860810 388403659 /nfs/dbraw/zinc/40/36/59/388403659.db2.gz CBBAXXLFMNMYHL-UHFFFAOYSA-N 0 0 248.282 3.041 50 30 BGEARN CC[C@@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000067319260 171194361 /nfs/dbraw/zinc/19/43/61/171194361.db2.gz VWWIOXWPPIIOET-QGZVFWFLSA-N 0 0 236.314 3.336 50 30 BGEARN CC[C@](O)(C#Cc1ccccc1)c1ccccc1 ZINC000067319264 385643553 /nfs/dbraw/zinc/64/35/53/385643553.db2.gz VWWIOXWPPIIOET-KRWDZBQOSA-N 0 0 236.314 3.336 50 30 BGEARN Cc1cccc(C#C[C@](C)(O)c2ccccc2)c1 ZINC000067319266 388695297 /nfs/dbraw/zinc/69/52/97/388695297.db2.gz KWQUUNAVQVAKRH-KRWDZBQOSA-N 0 0 236.314 3.254 50 30 BGEARN Cc1cccc(C#C[C@@](C)(O)c2ccccc2)c1 ZINC000067319268 187362946 /nfs/dbraw/zinc/36/29/46/187362946.db2.gz KWQUUNAVQVAKRH-QGZVFWFLSA-N 0 0 236.314 3.254 50 30 BGEARN C=CCNC(=O)CCc1cccc2ccccc21 ZINC000067338860 166364540 /nfs/dbraw/zinc/36/45/40/166364540.db2.gz NVSJPPANQPNVQC-UHFFFAOYSA-N 0 0 239.318 3.075 50 30 BGEARN C#C[C@@](O)(c1ccccc1)C1(CC)CCCC1 ZINC000067340243 166214152 /nfs/dbraw/zinc/21/41/52/166214152.db2.gz CLBMNDFXIXMDJE-MRXNPFEDSA-N 0 0 228.335 3.478 50 30 BGEARN C#C[C@](O)(c1ccccc1)C1(CC)CCCC1 ZINC000067340250 188051241 /nfs/dbraw/zinc/05/12/41/188051241.db2.gz CLBMNDFXIXMDJE-INIZCTEOSA-N 0 0 228.335 3.478 50 30 BGEARN N#Cc1cccnc1/C=C/c1ccccc1 ZINC000067458182 181151332 /nfs/dbraw/zinc/15/13/32/181151332.db2.gz HYTQLOCQZSSYNJ-CMDGGOBGSA-N 0 0 206.248 3.124 50 30 BGEARN N#Cc1ccnc(-c2cccc3[nH]ccc32)c1 ZINC000067472884 187273951 /nfs/dbraw/zinc/27/39/51/187273951.db2.gz FNTXFRCVUBJWOT-UHFFFAOYSA-N 0 0 219.247 3.102 50 30 BGEARN C=CCN(CCC)C(=O)c1cc2ccccc2o1 ZINC000067473234 166342330 /nfs/dbraw/zinc/34/23/30/166342330.db2.gz OLQWZMBGNHMYPH-UHFFFAOYSA-N 0 0 243.306 3.471 50 30 BGEARN COc1cccc(Cl)c1-c1ccc(C#N)cn1 ZINC000067642711 175273028 /nfs/dbraw/zinc/27/30/28/175273028.db2.gz BJFCCJZAHDPMDM-UHFFFAOYSA-N 0 0 244.681 3.282 50 30 BGEARN N#Cc1ccnc(-c2ccc(-c3cc[nH]n3)cc2)c1 ZINC000067649101 188128949 /nfs/dbraw/zinc/12/89/49/188128949.db2.gz QBZUKYZWTCWKGP-UHFFFAOYSA-N 0 0 246.273 3.010 50 30 BGEARN COc1c(C)cc(-c2cc(C#N)ccn2)cc1C ZINC000067649741 388698284 /nfs/dbraw/zinc/69/82/84/388698284.db2.gz KNBWSKSBCUMTES-UHFFFAOYSA-N 0 0 238.290 3.246 50 30 BGEARN COc1ccc(-c2ccccc2C#N)c(OC)c1 ZINC000067654959 175034925 /nfs/dbraw/zinc/03/49/25/175034925.db2.gz VWDYCXMVCFZOJC-UHFFFAOYSA-N 0 0 239.274 3.242 50 30 BGEARN N#Cc1cccnc1-c1ccc2[nH]ccc2c1 ZINC000067675542 181150764 /nfs/dbraw/zinc/15/07/64/181150764.db2.gz NONIGGSIYXVEAG-UHFFFAOYSA-N 0 0 219.247 3.102 50 30 BGEARN CCc1ccccc1-c1cccc(C#N)n1 ZINC000067692902 171869072 /nfs/dbraw/zinc/86/90/72/171869072.db2.gz LMIZRBBJCGIUPD-UHFFFAOYSA-N 0 0 208.264 3.183 50 30 BGEARN N#Cc1cccc(-c2ccc3[nH]ccc3c2)n1 ZINC000067725736 388699555 /nfs/dbraw/zinc/69/95/55/388699555.db2.gz WMQPNQRKTKJWHT-UHFFFAOYSA-N 0 0 219.247 3.102 50 30 BGEARN CCc1ccccc1-c1ccc(C#N)nc1 ZINC000067725755 388700200 /nfs/dbraw/zinc/70/02/00/388700200.db2.gz RHCPHWWRAUKFBM-UHFFFAOYSA-N 0 0 208.264 3.183 50 30 BGEARN CCOc1cccc(-c2ccc(C#N)cn2)c1 ZINC000067726282 170572309 /nfs/dbraw/zinc/57/23/09/170572309.db2.gz HUCZREVPPLGEOA-UHFFFAOYSA-N 0 0 224.263 3.019 50 30 BGEARN Cc1nc(-c2cccc(C#N)c2)cc(C(C)C)n1 ZINC000067790224 388700489 /nfs/dbraw/zinc/70/04/89/388700489.db2.gz LFMKAWJQBHTEEJ-UHFFFAOYSA-N 0 0 237.306 3.447 50 30 BGEARN C=CC[C@@H]1CC=C[C@@H](C)N1C(=O)c1occc1C ZINC000067820768 187423765 /nfs/dbraw/zinc/42/37/65/187423765.db2.gz YSLHXBAUPMRAHA-CHWSQXEVSA-N 0 0 245.322 3.323 50 30 BGEARN N#CC1(c2ccc(-c3cc[nH]n3)cc2)CCCC1 ZINC000067843483 181030230 /nfs/dbraw/zinc/03/02/30/181030230.db2.gz DIBXQHOTSRYNCM-UHFFFAOYSA-N 0 0 237.306 3.412 50 30 BGEARN N#Cc1cccnc1-c1cccc(Cl)c1F ZINC000067851836 181150664 /nfs/dbraw/zinc/15/06/64/181150664.db2.gz WAXZNEXJWCHCMF-UHFFFAOYSA-N 0 0 232.645 3.413 50 30 BGEARN CCc1ccccc1-c1ncccc1C#N ZINC000067855516 383953872 /nfs/dbraw/zinc/95/38/72/383953872.db2.gz MVAZPTHFGYNNHA-UHFFFAOYSA-N 0 0 208.264 3.183 50 30 BGEARN CCOc1cccc(-c2cccc(C#N)n2)c1 ZINC000067855742 388703227 /nfs/dbraw/zinc/70/32/27/388703227.db2.gz IGZYMPBYXMFQOV-UHFFFAOYSA-N 0 0 224.263 3.019 50 30 BGEARN N#Cc1ccnc(-c2cnc3ccccc3c2)c1 ZINC000067868626 388704261 /nfs/dbraw/zinc/70/42/61/388704261.db2.gz BPFHSFFOXDPUNA-UHFFFAOYSA-N 0 0 231.258 3.168 50 30 BGEARN Cc1ccc2[nH]cc(-c3ncccc3C#N)c2c1 ZINC000067872576 388704153 /nfs/dbraw/zinc/70/41/53/388704153.db2.gz UOVNSSKJQZSQQN-UHFFFAOYSA-N 0 0 233.274 3.410 50 30 BGEARN C=CCN(C)C(=O)c1[nH]c2ccc(C)cc2c1C ZINC000067883546 166321822 /nfs/dbraw/zinc/32/18/22/166321822.db2.gz LIJIFVSAVKGNHC-UHFFFAOYSA-N 0 0 242.322 3.043 50 30 BGEARN N#Cc1ccc(-c2cc3ccccc3o2)cn1 ZINC000067885289 181094698 /nfs/dbraw/zinc/09/46/98/181094698.db2.gz XFBFLLZJRYXJAV-UHFFFAOYSA-N 0 0 220.231 3.366 50 30 BGEARN N#Cc1cccnc1-c1ccc(F)cc1Cl ZINC000067907988 181150805 /nfs/dbraw/zinc/15/08/05/181150805.db2.gz FAMIOLIBXWTHMA-UHFFFAOYSA-N 0 0 232.645 3.413 50 30 BGEARN CCOc1cccc(-c2ccc(C#N)nc2)c1 ZINC000067910404 388706584 /nfs/dbraw/zinc/70/65/84/388706584.db2.gz IWBFPFVKFQUYFQ-UHFFFAOYSA-N 0 0 224.263 3.019 50 30 BGEARN N#Cc1ccc(-c2cccc3cccnc32)cn1 ZINC000067935177 181094733 /nfs/dbraw/zinc/09/47/33/181094733.db2.gz BJESELJHHODLTM-UHFFFAOYSA-N 0 0 231.258 3.168 50 30 BGEARN CCOc1ccccc1-c1cc(C#N)ccn1 ZINC000067935231 388706097 /nfs/dbraw/zinc/70/60/97/388706097.db2.gz XIPQSSZPCMURMN-UHFFFAOYSA-N 0 0 224.263 3.019 50 30 BGEARN N#Cc1ccc(-c2ccc(F)cc2Cl)cn1 ZINC000067947803 181094722 /nfs/dbraw/zinc/09/47/22/181094722.db2.gz UOBXUQKGUWKKQV-UHFFFAOYSA-N 0 0 232.645 3.413 50 30 BGEARN C=CCOc1ccc(Cl)cc1-c1ncc[nH]1 ZINC000067983566 384106412 /nfs/dbraw/zinc/10/64/12/384106412.db2.gz LUJJYAFUWPXTOI-UHFFFAOYSA-N 0 0 234.686 3.295 50 30 BGEARN CCCCCCCCCC[C@H]1OC(=O)[C@H]2O[C@H]21 ZINC000068562389 534984323 /nfs/dbraw/zinc/98/43/23/534984323.db2.gz ZHWBPFBXHYDVLS-AGIUHOORSA-N 0 0 240.343 3.210 50 30 BGEARN CCCCCCCCCC[C@@H]1OC(=O)[C@H]2O[C@H]21 ZINC000068562393 534982858 /nfs/dbraw/zinc/98/28/58/534982858.db2.gz ZHWBPFBXHYDVLS-AVGNSLFASA-N 0 0 240.343 3.210 50 30 BGEARN Cc1ccc(C(=O)C=C2SCCS2)cc1 ZINC000068590776 178371261 /nfs/dbraw/zinc/37/12/61/178371261.db2.gz UMEQHSVUQPKPQR-UHFFFAOYSA-N 0 0 236.361 3.499 50 30 BGEARN CC(C)[C@@H](C)Nc1c(F)cc(C#N)cc1F ZINC000068622560 167386136 /nfs/dbraw/zinc/38/61/36/167386136.db2.gz XSJXGBRQLSPBRG-MRVPVSSYSA-N 0 0 224.254 3.293 50 30 BGEARN CC(C)[C@H](C)Nc1c(F)cc(C#N)cc1F ZINC000068622562 387881364 /nfs/dbraw/zinc/88/13/64/387881364.db2.gz XSJXGBRQLSPBRG-QMMMGPOBSA-N 0 0 224.254 3.293 50 30 BGEARN Cc1ccc(NN=Cc2ccccc2O)cc1 ZINC000068719677 384010776 /nfs/dbraw/zinc/01/07/76/384010776.db2.gz POARKCPEOXGHQP-GDNBJRDFSA-N 0 0 226.279 3.147 50 30 BGEARN N#CCN1Cc2ccccc2-c2ccccc2C1 ZINC000069372879 181041651 /nfs/dbraw/zinc/04/16/51/181041651.db2.gz JNTJMWGFUWWXTJ-UHFFFAOYSA-N 0 0 234.302 3.193 50 30 BGEARN CC(C)C[C@@H](C#N)NC(=O)CCC1CCCC1 ZINC000069451217 187274592 /nfs/dbraw/zinc/27/45/92/187274592.db2.gz MOQSKDGBADHHFC-ZDUSSCGKSA-N 0 0 236.359 3.011 50 30 BGEARN CC(C)C[C@H](C#N)NC(=O)CCC1CCCC1 ZINC000069451219 187441538 /nfs/dbraw/zinc/44/15/38/187441538.db2.gz MOQSKDGBADHHFC-CYBMUJFWSA-N 0 0 236.359 3.011 50 30 BGEARN CN(CCC#N)C(=O)CCCC1CCCCC1 ZINC000069460609 388417227 /nfs/dbraw/zinc/41/72/27/388417227.db2.gz LXIZUJFVTGIPRU-UHFFFAOYSA-N 0 0 236.359 3.109 50 30 BGEARN C=CCN(Cc1cccs1)Cc1ccccn1 ZINC000069509068 518791526 /nfs/dbraw/zinc/79/15/26/518791526.db2.gz BXPZEIYSTRLYLJ-UHFFFAOYSA-N 0 0 244.363 3.331 50 30 BGEARN Cc1ccc(N(CC#N)Cc2ccco2)cc1 ZINC000069568614 388420366 /nfs/dbraw/zinc/42/03/66/388420366.db2.gz ZVIYZSHBEIGLSO-UHFFFAOYSA-N 0 0 226.279 3.118 50 30 BGEARN CC(C)(NCC#N)c1c(Cl)cccc1Cl ZINC000069589610 187257056 /nfs/dbraw/zinc/25/70/56/187257056.db2.gz CQNLQJMWKNTPHI-UHFFFAOYSA-N 0 0 243.137 3.342 50 30 BGEARN Cc1ccc(C#N)cc1NC(=O)N[C@H](C)C(C)C ZINC000069591331 388421374 /nfs/dbraw/zinc/42/13/74/388421374.db2.gz CKNMLYBGTXKOSU-LLVKDONJSA-N 0 0 245.326 3.033 50 30 BGEARN CC[C@H](C)N(C)C(=O)Nc1cc(C#N)ccc1C ZINC000069606088 370959038 /nfs/dbraw/zinc/95/90/38/370959038.db2.gz AKNACJKRDMKDON-NSHDSACASA-N 0 0 245.326 3.129 50 30 BGEARN C=C(Cl)CN(C(C)=O)[C@@H]1CCc2ccccc21 ZINC000069666011 537830392 /nfs/dbraw/zinc/83/03/92/537830392.db2.gz HFKIYCHESPHHPC-CQSZACIVSA-N 0 0 249.741 3.275 50 30 BGEARN C=C(Cl)CN(C(C)=O)[C@H]1CCc2ccccc21 ZINC000069666015 537830272 /nfs/dbraw/zinc/83/02/72/537830272.db2.gz HFKIYCHESPHHPC-AWEZNQCLSA-N 0 0 249.741 3.275 50 30 BGEARN Cc1cccnc1CNc1ccc(C#N)cc1F ZINC000069698393 179385100 /nfs/dbraw/zinc/38/51/00/179385100.db2.gz DFQWNKXSLWIPSN-UHFFFAOYSA-N 0 0 241.269 3.013 50 30 BGEARN CCCC(=O)N(CCC#N)c1cccc(C)c1C ZINC000069780213 388426609 /nfs/dbraw/zinc/42/66/09/388426609.db2.gz YEYWMMRMFAGMHY-UHFFFAOYSA-N 0 0 244.338 3.350 50 30 BGEARN CC(C)CCN(CCC#N)C(=O)[C@H]1CC=CCC1 ZINC000069812407 166835253 /nfs/dbraw/zinc/83/52/53/166835253.db2.gz DEHUGCGSIOIYEN-AWEZNQCLSA-N 0 0 248.370 3.131 50 30 BGEARN CC(C)CCN(CCC#N)C(=O)[C@@H]1CC=CCC1 ZINC000069812413 388427093 /nfs/dbraw/zinc/42/70/93/388427093.db2.gz DEHUGCGSIOIYEN-CQSZACIVSA-N 0 0 248.370 3.131 50 30 BGEARN C=C1C[C@@]2(O)O[C@@]3(C[C@H]2C(C)C)[C@@H](C)CC[C@@H]13 ZINC000070466453 387065758 /nfs/dbraw/zinc/06/57/58/387065758.db2.gz QRMPRVXWPCLVNI-YYFQZIEXSA-N 0 0 236.355 3.112 50 30 biogenic,in-vitro BGEARN C#CCCNC(=O)c1ccc(-c2ccccc2)cc1 ZINC000070640773 166146725 /nfs/dbraw/zinc/14/67/25/166146725.db2.gz QBIAMPQBTNZKDD-UHFFFAOYSA-N 0 0 249.313 3.107 50 30 BGEARN N#Cc1cccc2c(Br)cccc12 ZINC000071256845 187275364 /nfs/dbraw/zinc/27/53/64/187275364.db2.gz WSZJIUYVNILRNV-UHFFFAOYSA-N 0 0 232.080 3.474 50 30 BGEARN N#Cc1cc(Br)c2ccccc2c1 ZINC000071256884 181081995 /nfs/dbraw/zinc/08/19/95/181081995.db2.gz VFVLFPVBNRQPHB-UHFFFAOYSA-N 0 0 232.080 3.474 50 30 BGEARN N#Cc1cc(C(F)(F)F)c2cc(F)ccc2n1 ZINC000071261613 181084768 /nfs/dbraw/zinc/08/47/68/181084768.db2.gz CCMMUSGUDKXSNB-UHFFFAOYSA-N 0 0 240.159 3.264 50 30 BGEARN N#Cc1cc(C(F)(F)F)c2ccccc2n1 ZINC000071261615 181085056 /nfs/dbraw/zinc/08/50/56/181085056.db2.gz FFQVAHKLTKCLGM-UHFFFAOYSA-N 0 0 222.169 3.125 50 30 BGEARN C=CCN(C(=O)c1csc(CC)c1)C(C)C ZINC000071315129 166313138 /nfs/dbraw/zinc/31/31/38/166313138.db2.gz KQKAEOGAURZIKK-UHFFFAOYSA-N 0 0 237.368 3.347 50 30 BGEARN N#Cc1ccc2[nH]nc(-c3ccc(F)cc3)c2c1 ZINC000071405357 181131779 /nfs/dbraw/zinc/13/17/79/181131779.db2.gz DAAULCRCVHOEKN-UHFFFAOYSA-N 0 0 237.237 3.241 50 30 BGEARN C=CCn1ccnc1-c1ccc(C)c(F)c1F ZINC000071747410 387114373 /nfs/dbraw/zinc/11/43/73/387114373.db2.gz CENGFKWYQPJBMF-UHFFFAOYSA-N 0 0 234.249 3.323 50 30 BGEARN C=CCN(Cc1csc(C(C)=O)c1)C(C)C ZINC000071754774 166349469 /nfs/dbraw/zinc/34/94/69/166349469.db2.gz UOFXIVSVULRDPN-UHFFFAOYSA-N 0 0 237.368 3.347 50 30 BGEARN N#Cc1ccccc1-c1nccn1Cc1ccoc1 ZINC000071757029 181144161 /nfs/dbraw/zinc/14/41/61/181144161.db2.gz RVAGPCZPOMURCZ-UHFFFAOYSA-N 0 0 249.273 3.063 50 30 BGEARN C=CCN(C(=O)c1cc(C)c(C)s1)C(C)C ZINC000071759194 166312531 /nfs/dbraw/zinc/31/25/31/166312531.db2.gz XZIRAMIIOMGTOA-UHFFFAOYSA-N 0 0 237.368 3.402 50 30 BGEARN C=CCn1ccnc1-c1ccccc1OCC ZINC000071760421 398159532 /nfs/dbraw/zinc/15/95/32/398159532.db2.gz IDCVGCYCVDMPSY-UHFFFAOYSA-N 0 0 228.295 3.135 50 30 BGEARN CC(C)N(CCC#N)C(=S)Nc1ccccc1 ZINC000071773422 398337453 /nfs/dbraw/zinc/33/74/53/398337453.db2.gz XURCEXLFYZMLBD-UHFFFAOYSA-N 0 0 247.367 3.007 50 30 BGEARN SCc1ccc(-c2ccc(CS)cn2)nc1 ZINC000071773448 183316128 /nfs/dbraw/zinc/31/61/28/183316128.db2.gz ZMDCFZNTOOSOBX-UHFFFAOYSA-N 0 0 248.376 3.003 50 30 BGEARN CC(C)(C#N)SC(=S)c1ccc(C#N)cc1 ZINC000071773504 384178362 /nfs/dbraw/zinc/17/83/62/384178362.db2.gz GLQSCQVGVPUIPC-UHFFFAOYSA-N 0 0 246.360 3.269 50 30 BGEARN FC(F)(F)c1cccc(SC[C@@H]2CO2)c1 ZINC000071773670 180896140 /nfs/dbraw/zinc/89/61/40/180896140.db2.gz PUZRUJJXVAEMEY-QMMMGPOBSA-N 0 0 234.242 3.196 50 30 BGEARN FC(F)(F)c1cccc(SC[C@H]2CO2)c1 ZINC000071773671 383999671 /nfs/dbraw/zinc/99/96/71/383999671.db2.gz PUZRUJJXVAEMEY-MRVPVSSYSA-N 0 0 234.242 3.196 50 30 BGEARN Cc1cccnc1/N=C/N(C)c1ccccc1 ZINC000071773864 179360139 /nfs/dbraw/zinc/36/01/39/179360139.db2.gz SPXCZXZOIRXZGE-LFIBNONCSA-N 0 0 225.295 3.186 50 30 BGEARN c1ccc(COc2cccc([C@@H]3CO3)c2)cc1 ZINC000071773887 183407896 /nfs/dbraw/zinc/40/78/96/183407896.db2.gz MTDSMQMSFFLKLG-HNNXBMFYSA-N 0 0 226.275 3.337 50 30 BGEARN c1ccc(COc2cccc([C@H]3CO3)c2)cc1 ZINC000071773888 183407286 /nfs/dbraw/zinc/40/72/86/183407286.db2.gz MTDSMQMSFFLKLG-OAHLLOKOSA-N 0 0 226.275 3.337 50 30 BGEARN C=C(Cl)CSc1nc(C)c(C(C)=O)s1 ZINC000071774031 387114959 /nfs/dbraw/zinc/11/49/59/387114959.db2.gz HZXYBGZTEAPJLI-UHFFFAOYSA-N 0 0 247.772 3.499 50 30 BGEARN C=CCOc1ccc(C(=O)OCC)cc1CC=C ZINC000071774095 387114974 /nfs/dbraw/zinc/11/49/74/387114974.db2.gz FBXRHDAIWOBDQV-UHFFFAOYSA-N 0 0 246.306 3.157 50 30 BGEARN CC/C(=N\O)[C@@H](CC)c1ccc(OC)cc1 ZINC000071774164 384177566 /nfs/dbraw/zinc/17/75/66/384177566.db2.gz OFBDMMRJPBOJEK-FWJVZWRSSA-N 0 0 221.300 3.429 50 30 BGEARN CC/C(=N\O)[C@H](CC)c1ccc(OC)cc1 ZINC000071774165 384177840 /nfs/dbraw/zinc/17/78/40/384177840.db2.gz OFBDMMRJPBOJEK-VEOJIXDASA-N 0 0 221.300 3.429 50 30 BGEARN N#Cc1ccc(Cc2ccccc2)nc1Cl ZINC000071781330 188188934 /nfs/dbraw/zinc/18/89/34/188188934.db2.gz ZVCWFQXVZQJUEK-UHFFFAOYSA-N 0 0 228.682 3.197 50 30 BGEARN N#Cc1sc(Oc2ccccc2)nc1Cl ZINC000071781468 181178547 /nfs/dbraw/zinc/17/85/47/181178547.db2.gz CHPZJUNVLQSELU-UHFFFAOYSA-N 0 0 236.683 3.460 50 30 BGEARN C=C1C[C@@]23CC(C)(C)C[C@H]2[C@@H]1C(=O)CC3 ZINC000071786068 262790425 /nfs/dbraw/zinc/79/04/25/262790425.db2.gz IBDKLGQMPVORIC-SUHUHFCYSA-N 0 0 204.313 3.348 50 30 BGEARN C=CC[C@@H]1[C@H]2CC(=O)C(=C)[C@@]2(CC=O)CC1(C)C ZINC000071786077 262790424 /nfs/dbraw/zinc/79/04/24/262790424.db2.gz GAMXUKLTWSPDNR-XJKCOSOUSA-N 0 0 246.350 3.329 50 30 BGEARN C=C[C@]12CCCC[C@@]1(C)C[C@H](C)C(=O)O2 ZINC000071786114 385941865 /nfs/dbraw/zinc/94/18/65/385941865.db2.gz GAPOHHGCAHQCRS-DRZSPHRISA-N 0 0 208.301 3.075 50 30 BGEARN C[C@]12CCC3=CC(=O)CC[C@]3(C)[C@H]1CCC2=O ZINC000071786221 387287405 /nfs/dbraw/zinc/28/74/05/387287405.db2.gz BXAGZYBCDAEXBT-SNPRPXQTSA-N 0 0 232.323 3.061 50 30 BGEARN C=C[C@@]1(C)[C@@H]2C=CC[C@@H]2[C@@]1(O)C(C)(C)C ZINC000071786274 262790737 /nfs/dbraw/zinc/79/07/37/262790737.db2.gz ZGYPQNWZCDZTBP-UVLXDEKHSA-N 0 0 206.329 3.162 50 30 BGEARN CC(=O)C1=CCCC2=CCC[C@]3(C)[C@H]1[C@H]23 ZINC000071786373 387289127 /nfs/dbraw/zinc/28/91/27/387289127.db2.gz YEBQIPLZNQZRAE-MJBXVCDLSA-N 0 0 202.297 3.268 50 30 BGEARN C[C@]12C(=O)C=C[C@H]1C[C@@]13C=CC[C@@H]1CC[C@@H]23 ZINC000071786392 387288386 /nfs/dbraw/zinc/28/83/86/387288386.db2.gz 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/nfs/dbraw/zinc/30/80/00/387308000.db2.gz YLLUQXOIBOYPCJ-NWDGAFQWSA-N 0 0 247.367 3.039 50 30 BGEARN CCS[C@H]1CCC[C@@H]1Nc1ccc(C#N)cn1 ZINC000078996798 387309125 /nfs/dbraw/zinc/30/91/25/387309125.db2.gz YLLUQXOIBOYPCJ-RYUDHWBXSA-N 0 0 247.367 3.039 50 30 BGEARN CCS[C@@H]1CCC[C@H]1Nc1ccc(C#N)cn1 ZINC000078996801 387309541 /nfs/dbraw/zinc/30/95/41/387309541.db2.gz YLLUQXOIBOYPCJ-VXGBXAGGSA-N 0 0 247.367 3.039 50 30 BGEARN CCS[C@H]1CCC[C@H]1Nc1ccc(C#N)cn1 ZINC000078996805 387309268 /nfs/dbraw/zinc/30/92/68/387309268.db2.gz YLLUQXOIBOYPCJ-NEPJUHHUSA-N 0 0 247.367 3.039 50 30 BGEARN N#Cc1nc2c(cc(Cl)cc2Cl)s1 ZINC000079047919 181169573 /nfs/dbraw/zinc/16/95/73/181169573.db2.gz BNKYOEMCYNGQHB-UHFFFAOYSA-N 0 0 229.091 3.475 50 30 BGEARN Cc1cn(Cc2csc(C(C)C)n2)cc1C#N ZINC000079104318 388524725 /nfs/dbraw/zinc/52/47/25/388524725.db2.gz WWVIFEHDDWTPGF-UHFFFAOYSA-N 0 0 245.351 3.296 50 30 BGEARN O=C(/C=C/c1csc([N+](=O)[O-])c1)c1ccco1 ZINC000079111077 644154238 /nfs/dbraw/zinc/15/42/38/644154238.db2.gz CUVPQIDLRWCADP-ONEGZZNKSA-N 0 0 249.247 3.145 50 30 BGEARN O=C(Nc1nc(C(F)(F)F)c[nH]1)C1CCCC1 ZINC000079112661 384484475 /nfs/dbraw/zinc/48/44/75/384484475.db2.gz GBQJIZKKWBNQBS-UHFFFAOYSA-N 0 0 247.220 3.207 50 30 BGEARN N#CCN(Cc1ccsc1)C1CCCC1 ZINC000080214930 384723655 /nfs/dbraw/zinc/72/36/55/384723655.db2.gz CNXYFDHMFMVDCN-UHFFFAOYSA-N 0 0 220.341 3.016 50 30 BGEARN N#CC1(c2ccc(O)cc2)CCCCC1 ZINC000080340743 181031580 /nfs/dbraw/zinc/03/15/80/181031580.db2.gz MXDUNEZULWZDPP-UHFFFAOYSA-N 0 0 201.269 3.118 50 30 BGEARN C=CCCCNc1ccc(C)c(C(=O)N(C)C)c1 ZINC000081161197 166244486 /nfs/dbraw/zinc/24/44/86/166244486.db2.gz XEFPHWYJDLUOLJ-UHFFFAOYSA-N 0 0 246.354 3.075 50 30 BGEARN N#CCCN(Cc1ccco1)CC1CCCC1 ZINC000081517469 181037589 /nfs/dbraw/zinc/03/75/89/181037589.db2.gz WXXIZDSMCFAIMA-UHFFFAOYSA-N 0 0 232.327 3.185 50 30 BGEARN N#Cc1cccc(Sc2ccccc2F)n1 ZINC000081622118 188137771 /nfs/dbraw/zinc/13/77/71/188137771.db2.gz UDPUDDRRCZDZPH-UHFFFAOYSA-N 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/nfs/dbraw/zinc/86/86/58/384868658.db2.gz NQTPEBUGIFUYEC-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN N#CCCN1CCC(=Cc2ccccc2)CC1 ZINC000084525641 538534450 /nfs/dbraw/zinc/53/44/50/538534450.db2.gz YHXSHFMICNBZFU-UHFFFAOYSA-N 0 0 226.323 3.079 50 30 BGEARN N#CCN(CCC(F)(F)F)C1CCCCC1 ZINC000084543957 488058291 /nfs/dbraw/zinc/05/82/91/488058291.db2.gz HMPCCNXTDGXGMC-UHFFFAOYSA-N 0 0 234.265 3.097 50 30 BGEARN N#CC1(NC(=O)[C@H]2CC=CCC2)CCCCCC1 ZINC000084544037 538535061 /nfs/dbraw/zinc/53/50/61/538535061.db2.gz XPKLJAICFDQWCE-ZDUSSCGKSA-N 0 0 246.354 3.075 50 30 BGEARN N#CC1(NC(=O)[C@@H]2CC=CCC2)CCCCCC1 ZINC000084544038 538534490 /nfs/dbraw/zinc/53/44/90/538534490.db2.gz XPKLJAICFDQWCE-CYBMUJFWSA-N 0 0 246.354 3.075 50 30 BGEARN N#Cc1c(Cl)cccc1OCc1ccccn1 ZINC000084610164 181073538 /nfs/dbraw/zinc/07/35/38/181073538.db2.gz CMYNTZUPDIJGHG-UHFFFAOYSA-N 0 0 244.681 3.186 50 30 BGEARN C=CCNC(=O)c1ccccc1SC(C)C ZINC000084622366 166393476 /nfs/dbraw/zinc/39/34/76/166393476.db2.gz 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206.295 3.052 50 30 BGEARN N#Cc1ccc2[nH]c(-c3cccs3)nc2c1 ZINC000084847054 181133293 /nfs/dbraw/zinc/13/32/93/181133293.db2.gz CKWJNCCUXIRAOO-UHFFFAOYSA-N 0 0 225.276 3.163 50 30 BGEARN COC1(C#N)CCC(c2ccccc2)CC1 ZINC000085090962 188316956 /nfs/dbraw/zinc/31/69/56/188316956.db2.gz MWZPXENIXSHQCT-UHFFFAOYSA-N 0 0 215.296 3.253 50 30 BGEARN O=[N+]([O-])c1cccc(/C=N/c2ccc(F)cc2)c1 ZINC000085205446 384928360 /nfs/dbraw/zinc/92/83/60/384928360.db2.gz VEQIRTJULHMQCM-OQLLNIDSSA-N 0 0 244.225 3.485 50 30 BGEARN Cc1ccc2c(Cl)c(C#N)cnc2c1 ZINC000085389674 385150453 /nfs/dbraw/zinc/15/04/53/385150453.db2.gz YVVGHESZMVNECD-UHFFFAOYSA-N 0 0 202.644 3.068 50 30 BGEARN Cc1cc(C2(C#N)CC2)ccc1Br ZINC000085476781 177948482 /nfs/dbraw/zinc/94/84/82/177948482.db2.gz XAIQSXRKYAMDRT-UHFFFAOYSA-N 0 0 236.112 3.313 50 30 BGEARN N#Cc1ncccc1-c1ccc(Cl)cc1 ZINC000085476936 181170867 /nfs/dbraw/zinc/17/08/67/181170867.db2.gz GVWASMAZWFRZLO-UHFFFAOYSA-N 0 0 214.655 3.274 50 30 BGEARN COc1cc(-c2cccc(C#N)c2)ccc1F ZINC000085476999 385195932 /nfs/dbraw/zinc/19/59/32/385195932.db2.gz VMTQTSKLMGAZFS-UHFFFAOYSA-N 0 0 227.238 3.373 50 30 BGEARN COc1ccc(F)cc1-c1cccc(C#N)c1 ZINC000085477106 175127609 /nfs/dbraw/zinc/12/76/09/175127609.db2.gz IMWQMJHDSLAUSV-UHFFFAOYSA-N 0 0 227.238 3.373 50 30 BGEARN COc1cc(F)cc(-c2cccc(C#N)c2)c1 ZINC000085477124 385195991 /nfs/dbraw/zinc/19/59/91/385195991.db2.gz CXEOOXQBMHIRRB-UHFFFAOYSA-N 0 0 227.238 3.373 50 30 BGEARN COc1cccc(-c2ccc(C#N)c(F)c2)c1 ZINC000085477313 175234772 /nfs/dbraw/zinc/23/47/72/175234772.db2.gz RSVFSVRNEYXKDZ-UHFFFAOYSA-N 0 0 227.238 3.373 50 30 BGEARN N#Cc1ccc([C@@H](O)c2cccc(Cl)c2)cc1 ZINC000085477521 181130334 /nfs/dbraw/zinc/13/03/34/181130334.db2.gz XMKUXLMPAHGREV-CQSZACIVSA-N 0 0 243.693 3.293 50 30 BGEARN N#Cc1ccc([C@H](O)c2cccc(Cl)c2)cc1 ZINC000085477523 181130125 /nfs/dbraw/zinc/13/01/25/181130125.db2.gz XMKUXLMPAHGREV-AWEZNQCLSA-N 0 0 243.693 3.293 50 30 BGEARN C=C(Br)Cc1ccc(C#N)c(F)c1 ZINC000085650667 388091991 /nfs/dbraw/zinc/09/19/91/388091991.db2.gz XVEUCHIAFBHFMK-UHFFFAOYSA-N 0 0 240.075 3.148 50 30 BGEARN C=C(Br)Cc1ccc(F)c(C#N)c1 ZINC000085650671 188098256 /nfs/dbraw/zinc/09/82/56/188098256.db2.gz HKUQCSJVSVXSRH-UHFFFAOYSA-N 0 0 240.075 3.148 50 30 BGEARN C=C(Cl)Cc1cc(F)cc(OC)c1 ZINC000085650682 388092077 /nfs/dbraw/zinc/09/20/77/388092077.db2.gz QWSUZAPVGHFZNH-UHFFFAOYSA-N 0 0 200.640 3.129 50 30 BGEARN C=C(Br)Cc1ccccc1OC ZINC000085650693 187243576 /nfs/dbraw/zinc/24/35/76/187243576.db2.gz MKMZHQBTAFKEFC-UHFFFAOYSA-N 0 0 227.101 3.146 50 30 BGEARN C=C(Cl)CCc1ccccc1OC(C)=O ZINC000085650703 200931172 /nfs/dbraw/zinc/93/11/72/200931172.db2.gz LNJXHLYVESVTJB-UHFFFAOYSA-N 0 0 224.687 3.297 50 30 BGEARN C=C(C)CCc1ccccc1OC(C)=O ZINC000085650707 188451573 /nfs/dbraw/zinc/45/15/73/188451573.db2.gz ZCDFNQDQFNIMAT-UHFFFAOYSA-N 0 0 204.269 3.121 50 30 BGEARN C=C(Cl)CCc1cccc(OC(C)=O)c1 ZINC000085650711 188098102 /nfs/dbraw/zinc/09/81/02/188098102.db2.gz OTVLKPREPCFLQL-UHFFFAOYSA-N 0 0 224.687 3.297 50 30 BGEARN C=C(C)CCc1cccc(OC(C)=O)c1 ZINC000085650715 200931327 /nfs/dbraw/zinc/93/13/27/200931327.db2.gz LPYKXEMCHBUJJK-UHFFFAOYSA-N 0 0 204.269 3.121 50 30 BGEARN C=C(Cl)CCc1ccc(OC(C)=O)cc1 ZINC000085650717 388092089 /nfs/dbraw/zinc/09/20/89/388092089.db2.gz ONGIFUCCOGIRDI-UHFFFAOYSA-N 0 0 224.687 3.297 50 30 BGEARN C=C(C)CCc1ccc(OC(C)=O)cc1 ZINC000085650721 388092119 /nfs/dbraw/zinc/09/21/19/388092119.db2.gz JWJCVWOFODYFPQ-UHFFFAOYSA-N 0 0 204.269 3.121 50 30 BGEARN CCCCCCCCC[C@@H](O)CC(=O)OC ZINC000085845718 384972089 /nfs/dbraw/zinc/97/20/89/384972089.db2.gz OZXCINYANGIBDB-GFCCVEGCSA-N 0 0 230.348 3.051 50 30 BGEARN O=C1CC(=O)CC(c2ccc(Cl)cc2)C1 ZINC000086040411 384980838 /nfs/dbraw/zinc/98/08/38/384980838.db2.gz DLZDPGBOQGNSNO-SECBINFHSA-N 0 0 222.671 3.228 50 30 aggregator BGEARN CCCC1(CCC)O[C@]1(CC)C(=O)OCC ZINC000086166136 538552015 /nfs/dbraw/zinc/55/20/15/538552015.db2.gz SALRVVOWVLJQLT-CYBMUJFWSA-N 0 0 228.332 3.068 50 30 BGEARN CCCC1(CCC)O[C@@]1(CC)C(=O)OCC ZINC000086166138 538552698 /nfs/dbraw/zinc/55/26/98/538552698.db2.gz SALRVVOWVLJQLT-ZDUSSCGKSA-N 0 0 228.332 3.068 50 30 BGEARN FC(F)(F)c1ccc(OCCS)cc1 ZINC000087077862 387155094 /nfs/dbraw/zinc/15/50/94/387155094.db2.gz PPDMWUVZIKIOCJ-UHFFFAOYSA-N 0 0 222.231 3.014 50 30 BGEARN N#Cc1ccc(OC2CCCC2)cc1F ZINC000087543616 386825463 /nfs/dbraw/zinc/82/54/63/386825463.db2.gz BLPBDKNJNVGNTH-UHFFFAOYSA-N 0 0 205.232 3.019 50 30 BGEARN N#CCc1ccc(Cl)cc1Br ZINC000088190262 386440516 /nfs/dbraw/zinc/44/05/16/386440516.db2.gz NSUWXNIKPGCUPX-UHFFFAOYSA-N 0 0 230.492 3.169 50 30 BGEARN Cc1ccc(Cl)cc1Oc1nccnc1C#N ZINC000088729854 490124680 /nfs/dbraw/zinc/12/46/80/490124680.db2.gz FJEPJSBEJFALSC-UHFFFAOYSA-N 0 0 245.669 3.102 50 30 BGEARN C=CCNc1cccc(NC(=O)OCC)c1C ZINC000089104232 187243654 /nfs/dbraw/zinc/24/36/54/187243654.db2.gz XKDACVSBLBRDBR-UHFFFAOYSA-N 0 0 234.299 3.161 50 30 BGEARN CCc1oc(C(=O)OCCCCC#N)cc1C ZINC000089280282 172111221 /nfs/dbraw/zinc/11/12/21/172111221.db2.gz LZRVZXWRTOYTIH-UHFFFAOYSA-N 0 0 235.283 3.001 50 30 BGEARN COCCCCSc1cccc(C#N)c1 ZINC000089410236 174208240 /nfs/dbraw/zinc/20/82/40/174208240.db2.gz JNYWORITDIPLLL-UHFFFAOYSA-N 0 0 221.325 3.077 50 30 BGEARN C[C@H]1CC(Nc2ccc(F)cc2C#N)C[C@H](C)O1 ZINC000089527369 177066062 /nfs/dbraw/zinc/06/60/62/177066062.db2.gz VWKUAMJGPYYNQO-UWVGGRQHSA-N 0 0 248.301 3.065 50 30 BGEARN C[C@@H]1CC(Nc2ccc(F)cc2C#N)C[C@@H](C)O1 ZINC000089527370 176055434 /nfs/dbraw/zinc/05/54/34/176055434.db2.gz VWKUAMJGPYYNQO-NXEZZACHSA-N 0 0 248.301 3.065 50 30 BGEARN Cc1noc(C)c1CSc1cccc(C#N)c1 ZINC000089532423 180476188 /nfs/dbraw/zinc/47/61/88/180476188.db2.gz SIUKZWYMROKOBU-UHFFFAOYSA-N 0 0 244.319 3.455 50 30 BGEARN Cc1cc(CSc2cccc(C#N)c2)no1 ZINC000089605055 178053287 /nfs/dbraw/zinc/05/32/87/178053287.db2.gz YYBGWCVFSTVMEK-UHFFFAOYSA-N 0 0 230.292 3.147 50 30 BGEARN Cc1cc(CSc2cccc(C#N)c2)on1 ZINC000089608715 362907673 /nfs/dbraw/zinc/90/76/73/362907673.db2.gz ZSOKFPMSPSAIJX-UHFFFAOYSA-N 0 0 230.292 3.147 50 30 BGEARN Cc1cccc(C)c1CN(C)[C@@H](C)CC#N ZINC000089688775 179032586 /nfs/dbraw/zinc/03/25/86/179032586.db2.gz XDVJPPUZKOQOPB-ZDUSSCGKSA-N 0 0 216.328 3.037 50 30 BGEARN Cc1cccc(C)c1CN(C)[C@H](C)CC#N ZINC000089688776 179033570 /nfs/dbraw/zinc/03/35/70/179033570.db2.gz XDVJPPUZKOQOPB-CYBMUJFWSA-N 0 0 216.328 3.037 50 30 BGEARN N#Cc1cccc(SCCCCCCO)c1 ZINC000089780779 526731726 /nfs/dbraw/zinc/73/17/26/526731726.db2.gz WOZPGTBCVZDQNN-UHFFFAOYSA-N 0 0 235.352 3.203 50 30 BGEARN N#CCSCCCSc1cccc(C#N)c1 ZINC000089780780 388366610 /nfs/dbraw/zinc/36/66/10/388366610.db2.gz LEGWQZCGUKTGEU-UHFFFAOYSA-N 0 0 248.376 3.297 50 30 BGEARN N#CCCCCSc1ccc(C#N)cc1 ZINC000089781015 191021931 /nfs/dbraw/zinc/02/19/31/191021931.db2.gz RVTRUINITMBEGG-UHFFFAOYSA-N 0 0 216.309 3.344 50 30 BGEARN CC(C)CC1(CNC(=O)C2(C#N)CCC2)CCC1 ZINC000089821091 388367981 /nfs/dbraw/zinc/36/79/81/388367981.db2.gz BERQVRZCKHDHPC-UHFFFAOYSA-N 0 0 248.370 3.013 50 30 BGEARN O=C1c2cccc(O)c2C/C1=C\c1ccccc1 ZINC000089821374 644567861 /nfs/dbraw/zinc/56/78/61/644567861.db2.gz QZAQIUCOFHIQPP-FMIVXFBMSA-N 0 0 236.270 3.215 50 30 BGEARN CC1=CCN(c2cc(Cl)ccc2C#N)CC1 ZINC000089919777 388373368 /nfs/dbraw/zinc/37/33/68/388373368.db2.gz SWRYFRFLVNOEGN-UHFFFAOYSA-N 0 0 232.714 3.368 50 30 BGEARN C=CCCc1csc(-c2ccncc2)n1 ZINC000090065515 166306818 /nfs/dbraw/zinc/30/68/18/166306818.db2.gz MQDLWYDTGFCUSN-UHFFFAOYSA-N 0 0 216.309 3.324 50 30 BGEARN C=CCCc1csc([C@H](C)OCC)n1 ZINC000090065605 166305977 /nfs/dbraw/zinc/30/59/77/166305977.db2.gz PPNLWQDWYCYAEB-VIFPVBQESA-N 0 0 211.330 3.359 50 30 BGEARN C=CCCc1csc([C@@H](C)OCC)n1 ZINC000090065606 166306148 /nfs/dbraw/zinc/30/61/48/166306148.db2.gz PPNLWQDWYCYAEB-SECBINFHSA-N 0 0 211.330 3.359 50 30 BGEARN C=CCCc1csc([C@@H]2CCCO2)n1 ZINC000090065630 166305541 /nfs/dbraw/zinc/30/55/41/166305541.db2.gz QGVOUJSLLLPPSZ-JTQLQIEISA-N 0 0 209.314 3.113 50 30 BGEARN C=CCCc1csc([C@H]2CCCO2)n1 ZINC000090065631 166306105 /nfs/dbraw/zinc/30/61/05/166306105.db2.gz QGVOUJSLLLPPSZ-SNVBAGLBSA-N 0 0 209.314 3.113 50 30 BGEARN C#Cc1ccc(Br)c(C(F)(F)F)c1 ZINC000091251932 386294686 /nfs/dbraw/zinc/29/46/86/386294686.db2.gz ZTLSRSVRQFESSL-UHFFFAOYSA-N 0 0 249.029 3.449 50 30 BGEARN N#CCc1cc(Br)c(F)cc1Cl ZINC000091252181 181046820 /nfs/dbraw/zinc/04/68/20/181046820.db2.gz FCPQGCLAYLWCBK-UHFFFAOYSA-N 0 0 248.482 3.308 50 30 BGEARN Cc1cc(CC#N)c(F)cc1C(F)(F)F ZINC000091252189 384112315 /nfs/dbraw/zinc/11/23/15/384112315.db2.gz CBMBAVZSZLOOAE-UHFFFAOYSA-N 0 0 217.165 3.219 50 30 BGEARN Cc1cc(CC#N)cc(C(F)(F)F)c1F ZINC000091252190 177953160 /nfs/dbraw/zinc/95/31/60/177953160.db2.gz YKXAXCYASRRQID-UHFFFAOYSA-N 0 0 217.165 3.219 50 30 BGEARN Cc1cc(C#N)cc(C(F)(F)F)c1F ZINC000091252191 188498908 /nfs/dbraw/zinc/49/89/08/188498908.db2.gz LHJDUSUXBSSXAY-UHFFFAOYSA-N 0 0 203.138 3.025 50 30 BGEARN N#CCc1ccc(C(F)(F)F)cc1Cl ZINC000091252193 384111474 /nfs/dbraw/zinc/11/14/74/384111474.db2.gz PRNJAZVYQHVURW-UHFFFAOYSA-N 0 0 219.593 3.425 50 30 BGEARN Cc1cc(C#N)c(F)cc1C(F)(F)F ZINC000091252194 388607761 /nfs/dbraw/zinc/60/77/61/388607761.db2.gz ITMYXYMYSSFKNP-UHFFFAOYSA-N 0 0 203.138 3.025 50 30 BGEARN CCCCOc1cc(F)c(CC#N)c(F)c1 ZINC000091252268 344279129 /nfs/dbraw/zinc/27/91/29/344279129.db2.gz HHTXIUHAJIHUKO-UHFFFAOYSA-N 0 0 225.238 3.210 50 30 BGEARN CCCCOc1cc(F)c(C#N)c(F)c1 ZINC000091252275 168915848 /nfs/dbraw/zinc/91/58/48/168915848.db2.gz DRMAQHPUVUFLAE-UHFFFAOYSA-N 0 0 211.211 3.015 50 30 BGEARN N#Cc1c(Cl)cccc1OC(F)(F)F ZINC000091252279 181073756 /nfs/dbraw/zinc/07/37/56/181073756.db2.gz NTRGETPKMRGTRQ-UHFFFAOYSA-N 0 0 221.565 3.110 50 30 BGEARN N#Cc1ccc(Cl)cc1OC(F)(F)F ZINC000091252280 181112125 /nfs/dbraw/zinc/11/21/25/181112125.db2.gz XEFYDORSLPFPCY-UHFFFAOYSA-N 0 0 221.565 3.110 50 30 BGEARN C=CC(=O)c1c(Cl)cc(Cl)nc1Cl ZINC000091355917 490268235 /nfs/dbraw/zinc/26/82/35/490268235.db2.gz YTPIVTNOKVPUSN-UHFFFAOYSA-N 0 0 236.485 3.411 50 30 BGEARN C=C1CCc2cc(Br)ccc21 ZINC000091366354 388628370 /nfs/dbraw/zinc/62/83/70/388628370.db2.gz ZQLUWPKLJNDZSI-UHFFFAOYSA-N 0 0 209.086 3.409 50 30 BGEARN N#CCCCCC(=O)c1cnccc1Cl ZINC000091676220 188319001 /nfs/dbraw/zinc/31/90/01/188319001.db2.gz ZWCVEHGXDKIGSY-UHFFFAOYSA-N 0 0 222.675 3.002 50 30 BGEARN N#CCCCCCC(=O)c1cnccc1Cl ZINC000091676222 187626349 /nfs/dbraw/zinc/62/63/49/187626349.db2.gz HHNGRQZAEWHPRV-UHFFFAOYSA-N 0 0 236.702 3.392 50 30 BGEARN C#CCOc1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000091692460 188049610 /nfs/dbraw/zinc/04/96/10/188049610.db2.gz FFYMJYNHDBVDTA-UHFFFAOYSA-N 0 0 247.294 3.046 50 30 BGEARN Cc1cnc2c(C#N)cccc2c1Cl ZINC000091692976 398299642 /nfs/dbraw/zinc/29/96/42/398299642.db2.gz IPHMKZHVIIFKNE-UHFFFAOYSA-N 0 0 202.644 3.068 50 30 BGEARN N#Cc1cc(C(F)(F)F)cc(Cl)c1F ZINC000091692981 181085074 /nfs/dbraw/zinc/08/50/74/181085074.db2.gz XRFKGJGJYKZNMH-UHFFFAOYSA-N 0 0 223.556 3.370 50 30 BGEARN CC(C)c1ocnc1COc1ccc(C#N)cc1 ZINC000092250379 488087632 /nfs/dbraw/zinc/08/76/32/488087632.db2.gz CNRISQREPONPKA-UHFFFAOYSA-N 0 0 242.278 3.249 50 30 BGEARN CC(C)(C)CN(CCC#N)Cc1cccc(O)c1 ZINC000093101244 385892381 /nfs/dbraw/zinc/89/23/81/385892381.db2.gz OEZONMJTVFATOP-UHFFFAOYSA-N 0 0 246.354 3.154 50 30 BGEARN N#Cc1ccccc1CSc1ccncc1 ZINC000094614250 181146558 /nfs/dbraw/zinc/14/65/58/181146558.db2.gz LDJFEWWFDNZSLZ-UHFFFAOYSA-N 0 0 226.304 3.246 50 30 BGEARN COc1ccc(C(=O)CCC#N)c2ccccc12 ZINC000094692848 175053596 /nfs/dbraw/zinc/05/35/96/175053596.db2.gz QBAROKBDMQFSFB-UHFFFAOYSA-N 0 0 239.274 3.335 50 30 BGEARN O/N=C1\CCCOc2c3ccccc3ccc21 ZINC000094992609 388748152 /nfs/dbraw/zinc/74/81/52/388748152.db2.gz CQYKLBJGSIHAJI-FYWRMAATSA-N 0 0 227.263 3.191 50 30 BGEARN N#CC1(c2ccccc2F)Cc2ccccc2C1 ZINC000094992646 181032067 /nfs/dbraw/zinc/03/20/67/181032067.db2.gz OOZAHWMGBHAAAB-UHFFFAOYSA-N 0 0 237.277 3.386 50 30 BGEARN C#Cc1ccc(C#Cc2ccccc2)cc1 ZINC000095080086 188049635 /nfs/dbraw/zinc/04/96/35/188049635.db2.gz WAUKYPQSFIENDE-UHFFFAOYSA-N 0 0 202.256 3.068 50 30 BGEARN N#CC1(c2cccc(OC(F)(F)F)c2)CC1 ZINC000095094326 368382409 /nfs/dbraw/zinc/38/24/09/368382409.db2.gz BENIAMBYUGNOCH-UHFFFAOYSA-N 0 0 227.185 3.140 50 30 BGEARN Cc1cc(=O)oc2cc(N=[N+]=[N-])ccc12 ZINC000095099911 177721314 /nfs/dbraw/zinc/72/13/14/177721314.db2.gz HEKDKVLIMUWRRZ-UHFFFAOYSA-N 0 0 201.185 3.043 50 30 BGEARN C=CCSc1ncccc1Br ZINC000095099993 386474415 /nfs/dbraw/zinc/47/44/15/386474415.db2.gz STJXIOJZUKIOGV-UHFFFAOYSA-N 0 0 230.130 3.122 50 30 BGEARN C=CCSc1ccc(Br)cn1 ZINC000095099995 188049504 /nfs/dbraw/zinc/04/95/04/188049504.db2.gz DCESELJURKPMFP-UHFFFAOYSA-N 0 0 230.130 3.122 50 30 BGEARN CCCCC[C@@H](CC=O)NC(=O)OC(C)(C)C ZINC000095100348 520291391 /nfs/dbraw/zinc/29/13/91/520291391.db2.gz GSBODSPYPCQVRD-NSHDSACASA-N 0 0 243.347 3.049 50 30 BGEARN N#Cc1cccc(OC(Cl)(Cl)Cl)c1 ZINC000095215440 181142466 /nfs/dbraw/zinc/14/24/66/181142466.db2.gz GUDXCRCSIUYNMP-UHFFFAOYSA-N 0 0 236.485 3.265 50 30 BGEARN N#Cc1ccc(OC(F)(F)Cl)c(F)c1F ZINC000095215444 187974395 /nfs/dbraw/zinc/97/43/95/187974395.db2.gz DXEHRHDTVKLLPU-UHFFFAOYSA-N 0 0 239.555 3.004 50 30 BGEARN Fc1cc(F)c(F)c(OC(F)(F)F)c1F ZINC000095215665 384369404 /nfs/dbraw/zinc/36/94/04/384369404.db2.gz SMQXDAPQXHZSKH-UHFFFAOYSA-N 0 0 234.070 3.142 50 30 BGEARN Cc1cc(C)c(C#N)c(-c2cccs2)n1 ZINC000095215914 385681693 /nfs/dbraw/zinc/68/16/93/385681693.db2.gz HNTRSTAYUWTRPN-UHFFFAOYSA-N 0 0 214.293 3.299 50 30 BGEARN CCCCn1c(C)nc2cc(C#N)ccc21 ZINC000095217985 169034072 /nfs/dbraw/zinc/03/40/72/169034072.db2.gz CWCIBXJCDXYWKY-UHFFFAOYSA-N 0 0 213.284 3.017 50 30 BGEARN N#CCCCc1ccccc1Br ZINC000095348188 384371965 /nfs/dbraw/zinc/37/19/65/384371965.db2.gz FPZQJVZMZMHOGC-UHFFFAOYSA-N 0 0 224.101 3.295 50 30 BGEARN C=C(Cl)CN(CC)CCC(F)(F)F ZINC000095350468 388763005 /nfs/dbraw/zinc/76/30/05/388763005.db2.gz UUWMJTSVYFBODA-UHFFFAOYSA-N 0 0 215.646 3.013 50 30 BGEARN Cc1cccc2c1ncc(C#N)c2N1CCCC1 ZINC000095401383 179210380 /nfs/dbraw/zinc/21/03/80/179210380.db2.gz RSIACWKAKQQAIL-UHFFFAOYSA-N 0 0 237.306 3.015 50 30 BGEARN Cc1nc(SCCCCC#N)oc1C ZINC000095417518 180030522 /nfs/dbraw/zinc/03/05/22/180030522.db2.gz SBSSMIFLGPAHAA-UHFFFAOYSA-N 0 0 210.302 3.077 50 30 BGEARN CC(C)(C)n1ccnc1SCCCCC#N ZINC000095417532 398064421 /nfs/dbraw/zinc/06/44/21/398064421.db2.gz XIICGDNFXVCUCD-UHFFFAOYSA-N 0 0 237.372 3.424 50 30 BGEARN CCc1[nH]nc(NCC(C)(C)CCC#N)c1C ZINC000095418834 187287591 /nfs/dbraw/zinc/28/75/91/187287591.db2.gz OSCJBCAVUSUVON-UHFFFAOYSA-N 0 0 234.347 3.022 50 30 BGEARN N#Cc1cc(F)ccc1CSc1ccncc1 ZINC000095430762 371282960 /nfs/dbraw/zinc/28/29/60/371282960.db2.gz JHFYNFMMVZIWIJ-UHFFFAOYSA-N 0 0 244.294 3.385 50 30 BGEARN N#Cc1ccc(SCc2ncc[nH]2)c(Cl)c1 ZINC000095437145 538028782 /nfs/dbraw/zinc/02/87/82/538028782.db2.gz KPWJDXNNWLYASK-UHFFFAOYSA-N 0 0 249.726 3.227 50 30 BGEARN C#CC[C@H](Nc1ccc(C#N)cn1)c1ccccc1 ZINC000095441109 187362321 /nfs/dbraw/zinc/36/23/21/187362321.db2.gz WGSQARYKDPGPNM-HNNXBMFYSA-N 0 0 247.301 3.130 50 30 BGEARN C#CC[C@@H](Nc1ccc(C#N)cn1)c1ccccc1 ZINC000095441110 166205798 /nfs/dbraw/zinc/20/57/98/166205798.db2.gz WGSQARYKDPGPNM-OAHLLOKOSA-N 0 0 247.301 3.130 50 30 BGEARN C#CCC1(C(=O)Nc2ccc(F)cc2C)CCC1 ZINC000095444802 538607441 /nfs/dbraw/zinc/60/74/41/538607441.db2.gz HATJEYJCXZQHLQ-UHFFFAOYSA-N 0 0 245.297 3.266 50 30 BGEARN C#CCCCOc1cccc2ccc(C)nc21 ZINC000095452236 711976340 /nfs/dbraw/zinc/97/63/40/711976340.db2.gz YISPWHJFXOZLRM-UHFFFAOYSA-N 0 0 225.291 3.335 50 30 BGEARN Cc1cnc([C@@H](C)Sc2cc(C#N)ccn2)o1 ZINC000095457506 179649944 /nfs/dbraw/zinc/64/99/44/179649944.db2.gz KMDWNUGVABFBEL-SECBINFHSA-N 0 0 245.307 3.103 50 30 BGEARN Cc1cnc([C@H](C)Sc2cc(C#N)ccn2)o1 ZINC000095457507 398316517 /nfs/dbraw/zinc/31/65/17/398316517.db2.gz KMDWNUGVABFBEL-VIFPVBQESA-N 0 0 245.307 3.103 50 30 BGEARN C=CCC[C@H](C)Sc1nnc(C(C)C)n1C ZINC000095460226 166301180 /nfs/dbraw/zinc/30/11/80/166301180.db2.gz HHEMWSZHIAWZTL-JTQLQIEISA-N 0 0 239.388 3.385 50 30 BGEARN C=CCC[C@@H](C)Sc1nnc(C(C)C)n1C ZINC000095460227 166294435 /nfs/dbraw/zinc/29/44/35/166294435.db2.gz HHEMWSZHIAWZTL-SNVBAGLBSA-N 0 0 239.388 3.385 50 30 BGEARN Oc1ccccc1/N=C\c1cccs1 ZINC000095470191 183300195 /nfs/dbraw/zinc/30/01/95/183300195.db2.gz IHDRGBZVVCOUIA-WQLSENKSSA-N 0 0 203.266 3.204 50 30 BGEARN Cc1cc(O)c(/N=C/c2ccccc2O)cc1C ZINC000095482080 178192735 /nfs/dbraw/zinc/19/27/35/178192735.db2.gz KOWLBCTXTWOYNE-CXUHLZMHSA-N 0 0 241.290 3.465 50 30 BGEARN COc1cc(C=O)cc(-c2ccc(C#N)cc2)c1 ZINC000095495528 388777177 /nfs/dbraw/zinc/77/71/77/388777177.db2.gz LVXFKBMXLFGVKJ-UHFFFAOYSA-N 0 0 237.258 3.046 50 30 BGEARN COc1cc(C#N)cc(-c2ccc(C#N)cc2)c1 ZINC000095495531 388775966 /nfs/dbraw/zinc/77/59/66/388775966.db2.gz AKUOXSHFTRHIJY-UHFFFAOYSA-N 0 0 234.258 3.106 50 30 BGEARN CCCOc1cccc(Br)c1C#N ZINC000095495578 169324023 /nfs/dbraw/zinc/32/40/23/169324023.db2.gz JNOOAWWMEXRZOE-UHFFFAOYSA-N 0 0 240.100 3.110 50 30 BGEARN N#Cc1cccc(-c2ccc(C#N)c(F)c2)c1 ZINC000095495646 188145693 /nfs/dbraw/zinc/14/56/93/188145693.db2.gz SXACQJMBFHFNJU-UHFFFAOYSA-N 0 0 222.222 3.236 50 30 BGEARN N#Cc1ccc(-c2cccc([N+](=O)[O-])c2)cc1F ZINC000095495649 181095428 /nfs/dbraw/zinc/09/54/28/181095428.db2.gz NVTRRCMVIIVEIE-UHFFFAOYSA-N 0 0 242.209 3.273 50 30 BGEARN CC(C)Nc1cccc(Br)c1C#N ZINC000095495718 167147740 /nfs/dbraw/zinc/14/77/40/167147740.db2.gz XWEWGSCQKVWVEG-UHFFFAOYSA-N 0 0 239.116 3.141 50 30 BGEARN CC(C)Oc1cccc(Br)c1C#N ZINC000095495723 167304622 /nfs/dbraw/zinc/30/46/22/167304622.db2.gz AKFSBPKXJDZPKA-UHFFFAOYSA-N 0 0 240.100 3.108 50 30 BGEARN N#Cc1c(F)cccc1-c1cccc(F)c1C#N ZINC000095495745 181074923 /nfs/dbraw/zinc/07/49/23/181074923.db2.gz UWYORGVIWRFKAS-UHFFFAOYSA-N 0 0 240.212 3.375 50 30 BGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)OC(C)(C)C ZINC000095495865 323180369 /nfs/dbraw/zinc/18/03/69/323180369.db2.gz ZYNYREKPRWPYDC-PHIMTYICSA-N 0 0 223.316 3.105 50 30 BGEARN Cc1ccc2ncc(C(C)(C)C#N)cc2c1 ZINC000095495961 178981344 /nfs/dbraw/zinc/98/13/44/178981344.db2.gz KLDUHFNCXZSJLT-UHFFFAOYSA-N 0 0 210.280 3.344 50 30 BGEARN Cc1nc2cc(C#N)ccc2n1Cc1ccccc1 ZINC000095496046 180076894 /nfs/dbraw/zinc/07/68/94/180076894.db2.gz DJGSHZNASXSXGL-UHFFFAOYSA-N 0 0 247.301 3.265 50 30 BGEARN N#Cc1ccc2c(c1)ncn2C1CCCC1 ZINC000095496052 181132615 /nfs/dbraw/zinc/13/26/15/181132615.db2.gz YWSJMFKJCNVQTC-UHFFFAOYSA-N 0 0 211.268 3.023 50 30 BGEARN Cc1nc2cc(C#N)ccc2n1C1CCCC1 ZINC000095496053 180075691 /nfs/dbraw/zinc/07/56/91/180075691.db2.gz SBILYRHINIATQI-UHFFFAOYSA-N 0 0 225.295 3.332 50 30 BGEARN N#Cc1ccc(C(c2ccc[nH]2)c2ccc[nH]2)cc1 ZINC000095616296 187288105 /nfs/dbraw/zinc/28/81/05/187288105.db2.gz OTOHQMOAUBOROE-UHFFFAOYSA-N 0 0 247.301 3.395 50 30 BGEARN CO[C@@H](c1cccc2ccccc21)C(C#N)C#N ZINC000095629678 368383181 /nfs/dbraw/zinc/38/31/81/368383181.db2.gz XTIHOSNMMYJSCX-OAHLLOKOSA-N 0 0 236.274 3.191 50 30 BGEARN CO[C@H](c1cccc2ccccc21)C(C#N)C#N ZINC000095629679 368383166 /nfs/dbraw/zinc/38/31/66/368383166.db2.gz XTIHOSNMMYJSCX-HNNXBMFYSA-N 0 0 236.274 3.191 50 30 BGEARN C=CCc1ccccc1OC(F)(F)F ZINC000095631352 188016266 /nfs/dbraw/zinc/01/62/66/188016266.db2.gz CXNZRUGQPZCEHH-UHFFFAOYSA-N 0 0 202.175 3.314 50 30 BGEARN N#Cc1ccc(/C=C2\C(=O)Nc3ccccc32)cc1 ZINC000095644370 644761708 /nfs/dbraw/zinc/76/17/08/644761708.db2.gz PALSWWUKBADMJZ-ZROIWOOFSA-N 0 0 246.269 3.051 50 30 BGEARN FC(F)=C(F)C(F)(F)OC(F)(F)F ZINC000095671141 187287980 /nfs/dbraw/zinc/28/79/80/187287980.db2.gz QPYXRHPMKLWCEA-UHFFFAOYSA-N 0 0 216.027 3.193 50 30 BGEARN FC(F)=C(F)OC(F)(F)C(F)(F)F ZINC000095676612 384387193 /nfs/dbraw/zinc/38/71/93/384387193.db2.gz GWTYBAOENKSFAY-UHFFFAOYSA-N 0 0 216.027 3.193 50 30 BGEARN F[C@@H](CC(F)(F)F)C(F)(F)C(F)(F)F ZINC000095681931 384387029 /nfs/dbraw/zinc/38/70/29/384387029.db2.gz ODOQEDLJVNKDMU-REOHCLBHSA-N 0 0 234.061 3.475 50 30 BGEARN F[C@H](CC(F)(F)F)C(F)(F)C(F)(F)F ZINC000095681932 384387733 /nfs/dbraw/zinc/38/77/33/384387733.db2.gz ODOQEDLJVNKDMU-UWTATZPHSA-N 0 0 234.061 3.475 50 30 BGEARN F[C@H](C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095681953 384387428 /nfs/dbraw/zinc/38/74/28/384387428.db2.gz QXIZXTKKSIAZOR-SFOWXEAESA-N 0 0 220.034 3.084 50 30 BGEARN F[C@@H](C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095681954 187627792 /nfs/dbraw/zinc/62/77/92/187627792.db2.gz QXIZXTKKSIAZOR-PVQJCKRUSA-N 0 0 220.034 3.084 50 30 BGEARN FC(F)C(F)(F)C(F)(F)C(F)(F)Cl ZINC000095707853 384390399 /nfs/dbraw/zinc/39/03/99/384390399.db2.gz NNMVWNQEVYZFRC-UHFFFAOYSA-N 0 0 236.489 3.354 50 30 BGEARN CCCCCCCOc1ccc(=S)[nH]n1 ZINC000095722802 384390885 /nfs/dbraw/zinc/39/08/85/384390885.db2.gz YSUNGXLEMCBENO-UHFFFAOYSA-N 0 0 226.345 3.115 50 30 BGEARN Cc1cc2ncc(C#N)c(Cl)c2cc1F ZINC000095726774 347065472 /nfs/dbraw/zinc/06/54/72/347065472.db2.gz KNUMRIOXGXYBBV-UHFFFAOYSA-N 0 0 220.634 3.207 50 30 BGEARN Cc1ccc(O)c2c1C(Cl)=C(Cl)C2=O ZINC000095836342 384402239 /nfs/dbraw/zinc/40/22/39/384402239.db2.gz PJYDBLHGPLPWEJ-UHFFFAOYSA-N 0 0 229.062 3.043 50 30 BGEARN Oc1ccccc1/C=N/c1cccc(F)c1 ZINC000095851154 183299980 /nfs/dbraw/zinc/29/99/80/183299980.db2.gz ZUHWLAWLODQICJ-OQLLNIDSSA-N 0 0 215.227 3.282 50 30 BGEARN CC(=O)C(=NNc1ccccc1)c1ccccc1 ZINC000095851244 387291234 /nfs/dbraw/zinc/29/12/34/387291234.db2.gz JYTCWOBSHCAHAQ-ICFOKQHNSA-N 0 0 238.290 3.092 50 30 BGEARN CC1(C)Cc2cc(CC#N)cc(Cl)c2O1 ZINC000095863139 187289225 /nfs/dbraw/zinc/28/92/25/187289225.db2.gz JCMMQOYEWSTLQI-UHFFFAOYSA-N 0 0 221.687 3.120 50 30 BGEARN CC(=CC(F)(F)F)CC(=O)CC(F)(F)F ZINC000095917643 188148342 /nfs/dbraw/zinc/14/83/42/188148342.db2.gz WJDQWIRUUMDSKH-GORDUTHDSA-N 0 0 234.139 3.407 50 30 BGEARN Cc1ncccc1CNc1ccc(CC#N)cc1 ZINC000095940046 180222882 /nfs/dbraw/zinc/22/28/82/180222882.db2.gz PRYBXCDNEVXPIJ-UHFFFAOYSA-N 0 0 237.306 3.068 50 30 BGEARN C=C(C)CN(CC)C(=O)Nc1cc(C)cc(C)n1 ZINC000095943303 188223713 /nfs/dbraw/zinc/22/37/13/188223713.db2.gz CHKYMEFXUZASQJ-UHFFFAOYSA-N 0 0 247.342 3.128 50 30 BGEARN N#Cc1cccc(SC[C@@H]2CCCCO2)c1 ZINC000095965518 383836689 /nfs/dbraw/zinc/83/66/89/383836689.db2.gz YEDWSOLSTPVWLL-LBPRGKRZSA-N 0 0 233.336 3.219 50 30 BGEARN N#Cc1cccc(SC[C@H]2CCCCO2)c1 ZINC000095965519 383835226 /nfs/dbraw/zinc/83/52/26/383835226.db2.gz YEDWSOLSTPVWLL-GFCCVEGCSA-N 0 0 233.336 3.219 50 30 BGEARN Cc1ccc(NCc2ccc(C#N)o2)c(C)c1 ZINC000095965880 383839922 /nfs/dbraw/zinc/83/99/22/383839922.db2.gz DNYPTVZRVKNHFC-UHFFFAOYSA-N 0 0 226.279 3.380 50 30 BGEARN C[N@H+](CCCC#N)Cc1ccc(Cl)c(F)c1 ZINC000095977680 388798073 /nfs/dbraw/zinc/79/80/73/388798073.db2.gz CDDPZELBRJKTJW-UHFFFAOYSA-N 0 0 240.709 3.215 50 30 BGEARN C=C(C)C[N@@H+](CC)[C@@H](C)c1ccccn1 ZINC000095978552 388797936 /nfs/dbraw/zinc/79/79/36/388797936.db2.gz DZXREXQWNZOGHR-LBPRGKRZSA-N 0 0 204.317 3.041 50 30 BGEARN C=C(C)C[N@@H+](CC)[C@H](C)c1ccccn1 ZINC000095978553 388797029 /nfs/dbraw/zinc/79/70/29/388797029.db2.gz DZXREXQWNZOGHR-GFCCVEGCSA-N 0 0 204.317 3.041 50 30 BGEARN C=CCCC[C@H](C)Sc1nncn1C1CC1 ZINC000095984528 518701665 /nfs/dbraw/zinc/70/16/65/518701665.db2.gz JIRQRQBARAGHLU-JTQLQIEISA-N 0 0 237.372 3.450 50 30 BGEARN C=CCCC[C@@H](C)Sc1nncn1C1CC1 ZINC000095984529 518702866 /nfs/dbraw/zinc/70/28/66/518702866.db2.gz JIRQRQBARAGHLU-SNVBAGLBSA-N 0 0 237.372 3.450 50 30 BGEARN CC(C)[C@H](NCC#N)c1ccccc1Cl ZINC000095985226 388799073 /nfs/dbraw/zinc/79/90/73/388799073.db2.gz XDNMDQWSUGJMOS-LBPRGKRZSA-N 0 0 222.719 3.150 50 30 BGEARN CC(C)[C@@H](NCC#N)c1ccccc1Cl ZINC000095985227 388798974 /nfs/dbraw/zinc/79/89/74/388798974.db2.gz XDNMDQWSUGJMOS-GFCCVEGCSA-N 0 0 222.719 3.150 50 30 BGEARN C[C@H](NCC#N)c1cccc(Cl)c1Cl ZINC000095985255 134443709 /nfs/dbraw/zinc/44/37/09/134443709.db2.gz WMPSBCWFJKLYES-ZETCQYMHSA-N 0 0 229.110 3.168 50 30 BGEARN C[C@@H](NCC#N)c1cccc(Cl)c1Cl ZINC000095985256 353603676 /nfs/dbraw/zinc/60/36/76/353603676.db2.gz WMPSBCWFJKLYES-SSDOTTSWSA-N 0 0 229.110 3.168 50 30 BGEARN CC(C)(C)[C@H](NCC#N)c1cccc(F)c1 ZINC000095985795 188188479 /nfs/dbraw/zinc/18/84/79/188188479.db2.gz QZLGCILSWQPETP-GFCCVEGCSA-N 0 0 220.291 3.026 50 30 BGEARN CC(C)(C)[C@@H](NCC#N)c1cccc(F)c1 ZINC000095985796 388799743 /nfs/dbraw/zinc/79/97/43/388799743.db2.gz QZLGCILSWQPETP-LBPRGKRZSA-N 0 0 220.291 3.026 50 30 BGEARN N#CCC[C@@H](NCC(F)(F)F)c1ccccc1 ZINC000095986028 388800049 /nfs/dbraw/zinc/80/00/49/388800049.db2.gz ZYQUGZCEAKTEKY-LLVKDONJSA-N 0 0 242.244 3.183 50 30 BGEARN N#CCC[C@H](NCC(F)(F)F)c1ccccc1 ZINC000095986029 188147576 /nfs/dbraw/zinc/14/75/76/188147576.db2.gz ZYQUGZCEAKTEKY-NSHDSACASA-N 0 0 242.244 3.183 50 30 BGEARN C=CCCC(=O)Nc1cncc(Cl)c1Cl ZINC000095994039 527078905 /nfs/dbraw/zinc/07/89/05/527078905.db2.gz CEVPUBDJYUJDHF-UHFFFAOYSA-N 0 0 245.109 3.293 50 30 BGEARN C#CCCCCCOC(=O)c1ccccc1C ZINC000095997377 166123656 /nfs/dbraw/zinc/12/36/56/166123656.db2.gz KYRRQAHVTLXVQZ-UHFFFAOYSA-N 0 0 230.307 3.345 50 30 BGEARN C#CCC(C)(C)COC(=O)Cc1cccc(C)c1 ZINC000095997384 518246272 /nfs/dbraw/zinc/24/62/72/518246272.db2.gz ICDFOLKZVQKFJA-UHFFFAOYSA-N 0 0 244.334 3.130 50 30 BGEARN N#CCSc1ccc(C#N)c(C(F)(F)F)c1 ZINC000095997465 343884937 /nfs/dbraw/zinc/88/49/37/343884937.db2.gz RHPMQFDQENUFGE-UHFFFAOYSA-N 0 0 242.225 3.193 50 30 BGEARN C#Cc1cccc(NCc2cccc3c[nH]nc32)c1 ZINC000096003885 538614968 /nfs/dbraw/zinc/61/49/68/538614968.db2.gz DDOOTMAVOPQAPY-UHFFFAOYSA-N 0 0 247.301 3.156 50 30 BGEARN Cc1oc(/N=C/c2ccco2)c(C#N)c1C ZINC000096006185 180527779 /nfs/dbraw/zinc/52/77/79/180527779.db2.gz FOUOLPBVGXZAMO-VGOFMYFVSA-N 0 0 214.224 3.112 50 30 BGEARN N#Cc1ccc(C(=O)/C=C\c2cccc(O)c2)cc1 ZINC000096021434 644789138 /nfs/dbraw/zinc/78/91/38/644789138.db2.gz RAXSAQHEGCJHRK-TWGQIWQCSA-N 0 0 249.269 3.160 50 30 BGEARN CCN=C(Nc1ccccc1)SCC ZINC000096026551 371379652 /nfs/dbraw/zinc/37/96/52/371379652.db2.gz PIVXGXQKKDCFHX-UHFFFAOYSA-N 0 0 208.330 3.037 50 30 BGEARN CCCN=C(Nc1ccccc1)SCC ZINC000096026552 371379438 /nfs/dbraw/zinc/37/94/38/371379438.db2.gz PQGNBLHWVZAPEQ-UHFFFAOYSA-N 0 0 222.357 3.427 50 30 BGEARN N#Cc1cccc2c(N)c(Br)ccc12 ZINC000096028536 388804038 /nfs/dbraw/zinc/80/40/38/388804038.db2.gz LAOAPHCPPMKGTI-UHFFFAOYSA-N 0 0 247.095 3.056 50 30 BGEARN C#Cc1ccc2[nH]c3ccc(C#C)cc3c2c1 ZINC000096029568 386580312 /nfs/dbraw/zinc/58/03/12/386580312.db2.gz JNLNYORJQOYKHH-UHFFFAOYSA-N 0 0 215.255 3.284 50 30 BGEARN C=CCOc1ccc(Cl)c(Cl)c1CO ZINC000096032693 191913987 /nfs/dbraw/zinc/91/39/87/191913987.db2.gz SMZIWMYPDHZMRQ-UHFFFAOYSA-N 0 0 233.094 3.051 50 30 BGEARN O=C1c2cccc(F)c2C/C1=C/c1cccnc1 ZINC000096032825 388805413 /nfs/dbraw/zinc/80/54/13/388805413.db2.gz PUYLWWSULZCVMX-XFFZJAGNSA-N 0 0 239.249 3.043 50 30 BGEARN N#Cc1ccc2c(c1)N[C@H](Cc1ccccc1)CN2 ZINC000096034772 181132373 /nfs/dbraw/zinc/13/23/73/181132373.db2.gz KEDHJWNUJNRWDS-CQSZACIVSA-N 0 0 249.317 3.007 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2ccncc2)cc1 ZINC000096035492 178369873 /nfs/dbraw/zinc/36/98/73/178369873.db2.gz PBSCYQUOCOZNHE-DAXSKMNVSA-N 0 0 223.275 3.286 50 30 BGEARN Cc1ccccc1C(=O)/C=C\c1cccnc1 ZINC000096035497 179245365 /nfs/dbraw/zinc/24/53/65/179245365.db2.gz AYPMVRNDASIRIT-HJWRWDBZSA-N 0 0 223.275 3.286 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2cccc(C#N)c2)o1 ZINC000096035533 178369826 /nfs/dbraw/zinc/36/98/26/178369826.db2.gz RWMYOWVXWGCNRW-SREVYHEPSA-N 0 0 237.258 3.356 50 30 BGEARN Cc1ncsc1C(=O)/C=C\c1cccs1 ZINC000096035545 187923793 /nfs/dbraw/zinc/92/37/93/187923793.db2.gz PTGAZSUYDOOGTL-PLNGDYQASA-N 0 0 235.333 3.409 50 30 BGEARN Cc1ccc2c(c1)C/C(=C/c1cccnc1)C2=O ZINC000096035602 384297643 /nfs/dbraw/zinc/29/76/43/384297643.db2.gz ZLQQKBNVDJWRBS-ZSOIEALJSA-N 0 0 235.286 3.212 50 30 BGEARN O=C(/C=C\c1cccnc1)c1ccsc1 ZINC000096035634 388805065 /nfs/dbraw/zinc/80/50/65/388805065.db2.gz HVRUOKKFKHQWID-ARJAWSKDSA-N 0 0 215.277 3.039 50 30 BGEARN O=C(/C=C\c1ccc2ncccc2c1)c1ccc[nH]1 ZINC000096035653 388805673 /nfs/dbraw/zinc/80/56/73/388805673.db2.gz RJUXXHKOSDOGDG-VURMDHGXSA-N 0 0 248.285 3.459 50 30 BGEARN N#Cc1cccc(NC(=O)/C=C\C2=CCCC2)c1 ZINC000096054866 181140209 /nfs/dbraw/zinc/14/02/09/181140209.db2.gz LDGZAAFFHXNRLQ-HJWRWDBZSA-N 0 0 238.290 3.163 50 30 BGEARN CC(=O)C=C(C)Nc1ccc(Cl)cc1 ZINC000096169037 187801513 /nfs/dbraw/zinc/80/15/13/187801513.db2.gz SXTAJDWMNCVVPD-FPLPWBNLSA-N 0 0 209.676 3.245 50 30 BGEARN N#Cc1cccc(C(=O)/C=C\c2ccc(O)cc2)c1 ZINC000096179257 181134304 /nfs/dbraw/zinc/13/43/04/181134304.db2.gz XTRNADLAWIPASR-TWGQIWQCSA-N 0 0 249.269 3.160 50 30 BGEARN O=C(/C=C\c1cccc(O)c1)c1ccsc1 ZINC000096188143 388810813 /nfs/dbraw/zinc/81/08/13/388810813.db2.gz DEWMUTKSKGYIGR-PLNGDYQASA-N 0 0 230.288 3.350 50 30 BGEARN O=C(/C=C\c1ccc(O)cc1)c1ccsc1 ZINC000096188144 181847734 /nfs/dbraw/zinc/84/77/34/181847734.db2.gz DWAIJMAOAMTDPI-UTCJRWHESA-N 0 0 230.288 3.350 50 30 BGEARN C#CCC1(O)c2ccccc2Oc2ccccc21 ZINC000096194476 166118024 /nfs/dbraw/zinc/11/80/24/166118024.db2.gz IDKXNQMGDQIJLR-UHFFFAOYSA-N 0 0 236.270 3.052 50 30 BGEARN N#Cc1cccc(C(=O)/C=C\c2cccc(O)c2)c1 ZINC000096256127 181134088 /nfs/dbraw/zinc/13/40/88/181134088.db2.gz ZDJAFRPKQBHYTI-FPLPWBNLSA-N 0 0 249.269 3.160 50 30 BGEARN Cc1cc(Br)ccc1C1(C#N)CC1 ZINC000096300486 384451151 /nfs/dbraw/zinc/45/11/51/384451151.db2.gz QUKQAIIPVLHIET-UHFFFAOYSA-N 0 0 236.112 3.313 50 30 BGEARN CC(C)(C#N)c1ccc(OC(F)(F)F)cc1 ZINC000096300521 384449456 /nfs/dbraw/zinc/44/94/56/384449456.db2.gz MGQPHMXIRXQZKK-UHFFFAOYSA-N 0 0 229.201 3.386 50 30 BGEARN O=C(/C=C\c1cccc(O)c1)c1cccs1 ZINC000096305128 388814946 /nfs/dbraw/zinc/81/49/46/388814946.db2.gz CWGOIPMGZKNLCL-SREVYHEPSA-N 0 0 230.288 3.350 50 30 BGEARN O=C(/C=C\c1cccc(O)c1)c1ccc(F)cc1 ZINC000096305130 181849602 /nfs/dbraw/zinc/84/96/02/181849602.db2.gz UYDBMOIWEQTMFM-WTKPLQERSA-N 0 0 242.249 3.427 50 30 BGEARN O=C1c2ccccc2C/C1=C/c1ccc(O)cc1 ZINC000096305131 388814859 /nfs/dbraw/zinc/81/48/59/388814859.db2.gz DRPPCEHRGYFXHN-LCYFTJDESA-N 0 0 236.270 3.215 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2ccc(O)cc2)o1 ZINC000096305247 178370067 /nfs/dbraw/zinc/37/00/67/178370067.db2.gz HYAPNFUCKWPPCG-YVMONPNESA-N 0 0 228.247 3.190 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2cccc(O)c2)o1 ZINC000096305249 178370805 /nfs/dbraw/zinc/37/08/05/178370805.db2.gz HHTPQWDDBWOVFE-SREVYHEPSA-N 0 0 228.247 3.190 50 30 BGEARN Cc1ncsc1C(=O)/C=C\c1cccc(O)c1 ZINC000096305527 388814343 /nfs/dbraw/zinc/81/43/43/388814343.db2.gz PRIJMALDOPNJFY-WAYWQWQTSA-N 0 0 245.303 3.053 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2csnn2)c(C)c1 ZINC000096307306 178370858 /nfs/dbraw/zinc/37/08/58/178370858.db2.gz XDRPBDRIBWOITM-XQRVVYSFSA-N 0 0 244.319 3.051 50 30 BGEARN Cc1ccc(C)c(C(=O)/C=C\c2csnn2)c1 ZINC000096307309 187923439 /nfs/dbraw/zinc/92/34/39/187923439.db2.gz XDXRPIKTUXNJLI-WAYWQWQTSA-N 0 0 244.319 3.051 50 30 BGEARN CCCc1n[nH]c2c1/C(=N/OCC)CC(C)(C)C2 ZINC000096310132 384933005 /nfs/dbraw/zinc/93/30/05/384933005.db2.gz QFHQNBBVDSBWQI-SFQUDFHCSA-N 0 0 249.358 3.075 50 30 BGEARN C[C@@H](CC#N)N(C)Cc1ccccc1Cl ZINC000096319904 388816172 /nfs/dbraw/zinc/81/61/72/388816172.db2.gz LBMVJONPJXPBEL-JTQLQIEISA-N 0 0 222.719 3.074 50 30 BGEARN C[C@H](CC#N)N(C)Cc1ccccc1Cl ZINC000096319905 388816090 /nfs/dbraw/zinc/81/60/90/388816090.db2.gz LBMVJONPJXPBEL-SNVBAGLBSA-N 0 0 222.719 3.074 50 30 BGEARN CCC(=O)/C=C1/N(C)c2ccccc2C1(C)C ZINC000096325931 168196635 /nfs/dbraw/zinc/19/66/35/168196635.db2.gz WIVRUOGXFXOQLJ-GXDHUFHOSA-N 0 0 229.323 3.277 50 30 BGEARN N#Cc1nc(-c2ccc(Cl)cc2)cs1 ZINC000096343713 181166660 /nfs/dbraw/zinc/16/66/60/181166660.db2.gz WONOJZYBJGRKIL-UHFFFAOYSA-N 0 0 220.684 3.335 50 30 BGEARN CC(C)Nc1oc(-c2cccc(F)c2)nc1C#N ZINC000096346099 167151523 /nfs/dbraw/zinc/15/15/23/167151523.db2.gz WPGHOUFFSRZFOA-UHFFFAOYSA-N 0 0 245.257 3.173 50 30 BGEARN CNc1oc(CCC2CCCCC2)nc1C#N ZINC000096346174 388816031 /nfs/dbraw/zinc/81/60/31/388816031.db2.gz WEDBFXBWWIXBCG-UHFFFAOYSA-N 0 0 233.315 3.101 50 30 BGEARN O=C1c2ccsc2CC/C1=C/c1cccnc1 ZINC000096403345 398317422 /nfs/dbraw/zinc/31/74/22/398317422.db2.gz VTXVVFIMHFPDRE-FLIBITNWSA-N 0 0 241.315 3.356 50 30 BGEARN O=C1c2ccsc2CC/C1=C\c1cccnc1 ZINC000096403346 388817242 /nfs/dbraw/zinc/81/72/42/388817242.db2.gz VTXVVFIMHFPDRE-DHZHZOJOSA-N 0 0 241.315 3.356 50 30 BGEARN CC1=Nc2ccccc2N=C2CCCC(=O)C21 ZINC000096411547 168090007 /nfs/dbraw/zinc/09/00/07/168090007.db2.gz TXBVCNSAVJODKO-UHFFFAOYSA-N 0 0 226.279 3.212 50 30 BGEARN Cc1ncsc1/C=C/C(=O)c1ccc(F)cc1 ZINC000096429857 180302398 /nfs/dbraw/zinc/30/23/98/180302398.db2.gz KOYCWTXFFIBCCE-VOTSOKGWSA-N 0 0 247.294 3.487 50 30 BGEARN COc1ccccc1[C@H](C)SCC#N ZINC000096430217 175352177 /nfs/dbraw/zinc/35/21/77/175352177.db2.gz LQIKXDSVMVWVDN-VIFPVBQESA-N 0 0 207.298 3.013 50 30 BGEARN COc1ccccc1[C@@H](C)SCC#N ZINC000096430218 175346350 /nfs/dbraw/zinc/34/63/50/175346350.db2.gz LQIKXDSVMVWVDN-SECBINFHSA-N 0 0 207.298 3.013 50 30 BGEARN C=CCCC(=O)N1C[C@@H](C)[C@H]1c1ccccc1 ZINC000096432160 385167233 /nfs/dbraw/zinc/16/72/33/385167233.db2.gz FTFLBVZFZWFADL-DOMZBBRYSA-N 0 0 229.323 3.172 50 30 BGEARN C=CCCC(=O)N1C[C@H](C)[C@H]1c1ccccc1 ZINC000096432161 322956749 /nfs/dbraw/zinc/95/67/49/322956749.db2.gz FTFLBVZFZWFADL-WFASDCNBSA-N 0 0 229.323 3.172 50 30 BGEARN C=CCCC(=O)N1C[C@@H](C)[C@@H]1c1ccccc1 ZINC000096432162 188189027 /nfs/dbraw/zinc/18/90/27/188189027.db2.gz FTFLBVZFZWFADL-IUODEOHRSA-N 0 0 229.323 3.172 50 30 BGEARN C=CCCC(=O)N1C[C@H](C)[C@@H]1c1ccccc1 ZINC000096432163 385167946 /nfs/dbraw/zinc/16/79/46/385167946.db2.gz FTFLBVZFZWFADL-SWLSCSKDSA-N 0 0 229.323 3.172 50 30 BGEARN CCc1c[nH]c(SCc2ccc(C#N)cc2)n1 ZINC000096474533 385190774 /nfs/dbraw/zinc/19/07/74/385190774.db2.gz VSOXBEMJMLDUCF-UHFFFAOYSA-N 0 0 243.335 3.136 50 30 BGEARN Cc1ccc(C(=O)/C=C\c2ccc(C#N)cc2)o1 ZINC000096482209 178370109 /nfs/dbraw/zinc/37/01/09/178370109.db2.gz BNORCSBQAOYGBG-FPLPWBNLSA-N 0 0 237.258 3.356 50 30 BGEARN C[C@H](NCC#N)c1c(Cl)ccc(F)c1Cl ZINC000096490954 388819141 /nfs/dbraw/zinc/81/91/41/388819141.db2.gz KIVHYFKJYCNATE-LURJTMIESA-N 0 0 247.100 3.307 50 30 BGEARN C[C@@H](NCC#N)c1c(Cl)ccc(F)c1Cl ZINC000096490956 388819578 /nfs/dbraw/zinc/81/95/78/388819578.db2.gz KIVHYFKJYCNATE-ZCFIWIBFSA-N 0 0 247.100 3.307 50 30 BGEARN N#CCN[C@@H](c1ccc(Cl)cc1)C1CCC1 ZINC000096491595 181043110 /nfs/dbraw/zinc/04/31/10/181043110.db2.gz DHGKVZCLDWFYPK-CYBMUJFWSA-N 0 0 234.730 3.294 50 30 BGEARN N#CCN[C@H](c1ccc(Cl)cc1)C1CCC1 ZINC000096491597 181043347 /nfs/dbraw/zinc/04/33/47/181043347.db2.gz DHGKVZCLDWFYPK-ZDUSSCGKSA-N 0 0 234.730 3.294 50 30 BGEARN N#CCN[C@@H](c1ccccc1F)C1CCCC1 ZINC000096492281 181043137 /nfs/dbraw/zinc/04/31/37/181043137.db2.gz XTNJBJIQOYHARE-CQSZACIVSA-N 0 0 232.302 3.170 50 30 BGEARN N#CCN[C@H](c1ccccc1F)C1CCCC1 ZINC000096492283 181043399 /nfs/dbraw/zinc/04/33/99/181043399.db2.gz XTNJBJIQOYHARE-AWEZNQCLSA-N 0 0 232.302 3.170 50 30 BGEARN C[C@@H]1C[C@@H]1[C@H](NCC#N)c1ccc(Cl)cc1 ZINC000096493185 388822161 /nfs/dbraw/zinc/82/21/61/388822161.db2.gz RUELVKBUYXOLSS-JIMOISOXSA-N 0 0 234.730 3.150 50 30 BGEARN C[C@@H]1C[C@H]1[C@H](NCC#N)c1ccc(Cl)cc1 ZINC000096493188 388821548 /nfs/dbraw/zinc/82/15/48/388821548.db2.gz RUELVKBUYXOLSS-OASPWFOLSA-N 0 0 234.730 3.150 50 30 BGEARN Cc1ncccc1OCCCC(C)(C)C#N ZINC000096501103 180227459 /nfs/dbraw/zinc/22/74/59/180227459.db2.gz MBVOKDOKRJGKKL-UHFFFAOYSA-N 0 0 218.300 3.099 50 30 BGEARN O=C(/C=C\c1ccc(F)cc1)c1ccco1 ZINC000096551547 181847555 /nfs/dbraw/zinc/84/75/55/181847555.db2.gz UOTJEGJNRAMYKS-YVMONPNESA-N 0 0 216.211 3.315 50 30 BGEARN CCn1ncc(/C=C\C(=O)c2ccccc2)c1C ZINC000096562040 172251535 /nfs/dbraw/zinc/25/15/35/172251535.db2.gz VVFYQOKKAYLJKP-KTKRTIGZSA-N 0 0 240.306 3.108 50 30 BGEARN Oc1ccccc1/C=N/c1ccccc1F ZINC000096593010 183300740 /nfs/dbraw/zinc/30/07/40/183300740.db2.gz IWCJTSCDZDXKBK-OQLLNIDSSA-N 0 0 215.227 3.282 50 30 BGEARN N#Cc1cccc(/C=C\C(=O)c2cccc(O)c2)c1 ZINC000096758912 181134344 /nfs/dbraw/zinc/13/43/44/181134344.db2.gz UMGRFDAQRPQSJU-FPLPWBNLSA-N 0 0 249.269 3.160 50 30 BGEARN O=C(/C=C\c1cccnc1)c1ccc(F)c(F)c1 ZINC000096765414 383921180 /nfs/dbraw/zinc/92/11/80/383921180.db2.gz QVJQVNHDWAINGP-UTCJRWHESA-N 0 0 245.228 3.256 50 30 BGEARN O=C(/C=C\c1ccsc1)c1ccc(O)cc1 ZINC000096766228 388825463 /nfs/dbraw/zinc/82/54/63/388825463.db2.gz RFYJDWHMGUNWAS-BHQIHCQQSA-N 0 0 230.288 3.350 50 30 BGEARN N#Cc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000096766301 181096931 /nfs/dbraw/zinc/09/69/31/181096931.db2.gz QHJSVECBBBIMOR-FLIBITNWSA-N 0 0 233.270 3.454 50 30 BGEARN N#Cc1ccc(C(=O)/C=C\c2ccc(O)cc2)cc1 ZINC000096766302 181096844 /nfs/dbraw/zinc/09/68/44/181096844.db2.gz RPLIGWOTSZDDJJ-YHYXMXQVSA-N 0 0 249.269 3.160 50 30 BGEARN O=C(/C=C\c1ccc(F)c(F)c1)c1cccnc1 ZINC000096766350 181848711 /nfs/dbraw/zinc/84/87/11/181848711.db2.gz APPYBWJFDGPAAH-XQRVVYSFSA-N 0 0 245.228 3.256 50 30 BGEARN O=C1c2ccccc2OC/C1=C/c1ccsc1 ZINC000096767384 388826363 /nfs/dbraw/zinc/82/63/63/388826363.db2.gz ZHAXJIAGKBRDOP-XFFZJAGNSA-N 0 0 242.299 3.407 50 30 BGEARN O=C(/C=C\c1cccs1)c1cccc(O)c1 ZINC000096792704 383933413 /nfs/dbraw/zinc/93/34/13/383933413.db2.gz RAKSVRBBQZFUCC-SREVYHEPSA-N 0 0 230.288 3.350 50 30 BGEARN Cc1ccccc1/C=C\C(=O)c1ccco1 ZINC000096817311 179244431 /nfs/dbraw/zinc/24/44/31/179244431.db2.gz RXAJARIUWSXYSZ-HJWRWDBZSA-N 0 0 212.248 3.484 50 30 BGEARN Cc1cc(C(=O)/C=C\c2ccc(O)cc2)c(C)o1 ZINC000096891402 188501734 /nfs/dbraw/zinc/50/17/34/188501734.db2.gz BDQYXMYNSAXMOQ-YVMONPNESA-N 0 0 242.274 3.498 50 30 BGEARN COc1ccc(/C=N/c2ccc(O)cc2)cc1 ZINC000096900783 175049154 /nfs/dbraw/zinc/04/91/54/175049154.db2.gz YONXPYGTYHMKDH-XNTDXEJSSA-N 0 0 227.263 3.151 50 30 BGEARN Cc1cc(/C=N/O)c(C)n1-c1cccc(C)c1 ZINC000096900794 178999907 /nfs/dbraw/zinc/99/99/07/178999907.db2.gz YBPSQTGOFKLHOX-OQLLNIDSSA-N 0 0 228.295 3.211 50 30 BGEARN C/C(=N/Cc1ccccc1)c1ccc(O)cc1O ZINC000096905168 388827550 /nfs/dbraw/zinc/82/75/50/388827550.db2.gz UYOMBKBZFZFMRL-WJDWOHSUSA-N 0 0 241.290 3.107 50 30 BGEARN COc1cccc(/C=C\C(=O)c2ccc(C)o2)c1 ZINC000096920969 175240774 /nfs/dbraw/zinc/24/07/74/175240774.db2.gz FKHKBUYCDPAHCI-FPLPWBNLSA-N 0 0 242.274 3.493 50 30 BGEARN O=C1c2ccc(O)cc2O/C1=C\c1ccsc1 ZINC000096920987 388827685 /nfs/dbraw/zinc/82/76/85/388827685.db2.gz GBTOYPPMCOUUQO-XGICHPGQSA-N 0 0 244.271 3.070 50 30 BGEARN N#Cc1ccccc1/C=C\C(=O)Nc1ccccc1 ZINC000096930834 181144284 /nfs/dbraw/zinc/14/42/84/181144284.db2.gz FHKNLAJROUDLOS-KHPPLWFESA-N 0 0 248.285 3.210 50 30 BGEARN O=C1c2cccn2C/C1=C/c1ccc(Cl)cc1 ZINC000096941979 182711923 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ZINC000100037324 175049570 /nfs/dbraw/zinc/04/95/70/175049570.db2.gz QVZKLZYRIFUXDJ-CXUHLZMHSA-N 0 0 245.253 3.291 50 30 BGEARN N#Cc1ccc(/N=C/c2ccccc2O)cc1 ZINC000100037382 188149758 /nfs/dbraw/zinc/14/97/58/188149758.db2.gz MCPDIZHVMWCVAM-MHWRWJLKSA-N 0 0 222.247 3.014 50 30 BGEARN CC1=CC(=C2C=C(C)C(=O)C(C)=C2)C=C(C)C1=O ZINC000100039024 168091239 /nfs/dbraw/zinc/09/12/39/168091239.db2.gz QDRFIDSUGRGGAY-UHFFFAOYSA-N 0 0 240.302 3.234 50 30 BGEARN Oc1ccc(/N=C/c2cccs2)cc1 ZINC000100039056 183267466 /nfs/dbraw/zinc/26/74/66/183267466.db2.gz RVEBRJUUQOSBNV-XYOKQWHBSA-N 0 0 203.266 3.204 50 30 BGEARN Oc1ccccc1/N=C/C=N/c1ccccc1O ZINC000100048064 183300551 /nfs/dbraw/zinc/30/05/51/183300551.db2.gz FZKAPSZEPRQQGK-KAVGSWPWSA-N 0 0 240.262 3.203 50 30 BGEARN CN(C)c1ccc(/N=C/c2ccco2)cc1 ZINC000100056993 384612667 /nfs/dbraw/zinc/61/26/67/384612667.db2.gz JRYZHBZAMKMHEZ-GXDHUFHOSA-N 0 0 214.268 3.096 50 30 BGEARN C(=N\CC/N=C\c1cccs1)\c1cccs1 ZINC000100058594 518380282 /nfs/dbraw/zinc/38/02/82/518380282.db2.gz ONDUJQMMZMEMEF-FOIMCPNXSA-N 0 0 248.376 3.348 50 30 BGEARN C(=N/CC/N=C\c1cccs1)\c1cccs1 ZINC000100058596 166229985 /nfs/dbraw/zinc/22/99/85/166229985.db2.gz ONDUJQMMZMEMEF-ZKLMZBBOSA-N 0 0 248.376 3.348 50 30 BGEARN O=[N+]([O-])c1ccc(/C=N/c2ccc(F)cc2)o1 ZINC000100066890 384614813 /nfs/dbraw/zinc/61/48/13/384614813.db2.gz DJQRUAWLNBBAAX-NTUHNPAUSA-N 0 0 234.186 3.078 50 30 BGEARN C/C(=N\O)c1cc(Cl)sc1Cl ZINC000100067331 384614687 /nfs/dbraw/zinc/61/46/87/384614687.db2.gz REIQWYVJTGMUMC-YCRREMRBSA-N 0 0 210.085 3.253 50 30 BGEARN C/C(=N\O)c1cnc(Nc2ccccc2)s1 ZINC000100067434 384614763 /nfs/dbraw/zinc/61/47/63/384614763.db2.gz NJCNCROOIUEREQ-RIYZIHGNSA-N 0 0 233.296 3.085 50 30 BGEARN C/C(=N\O)c1cnc(-c2ccccc2)s1 ZINC000100067442 387008339 /nfs/dbraw/zinc/00/83/39/387008339.db2.gz JEKABEGQMLCRNB-MDWZMJQESA-N 0 0 218.281 3.008 50 30 BGEARN C/C(=N\O)[C@@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000100067476 187629622 /nfs/dbraw/zinc/62/96/22/187629622.db2.gz PBHCUGBOUOHXDP-MHSPPEMRSA-N 0 0 209.676 3.294 50 30 BGEARN C/C(=N\O)[C@H]1C[C@@H]1c1ccc(Cl)cc1 ZINC000100067481 384614360 /nfs/dbraw/zinc/61/43/60/384614360.db2.gz PBHCUGBOUOHXDP-AHCVXCRNSA-N 0 0 209.676 3.294 50 30 BGEARN C(=N/C1CCCCC1)\c1ccc2c(c1)OCO2 ZINC000100067615 166229641 /nfs/dbraw/zinc/22/96/41/166229641.db2.gz VLRUOGHIEVUWEB-OQLLNIDSSA-N 0 0 231.295 3.167 50 30 BGEARN CC(=O)Nc1ccc(/N=C\c2cccs2)cc1 ZINC000100070286 384614472 /nfs/dbraw/zinc/61/44/72/384614472.db2.gz KFDIFHMVTBZNHH-ZROIWOOFSA-N 0 0 244.319 3.457 50 30 BGEARN CC1=C2C[C@@]3(CC1)C(=O)CC(C)(C)CC3=CC2=O ZINC000100078968 168120260 /nfs/dbraw/zinc/12/02/60/168120260.db2.gz HNYFEPMUHNBUCT-MLGOLLRUSA-N 0 0 244.334 3.227 50 30 BGEARN Oc1ccccc1/C=N/Cc1ccccc1 ZINC000100091581 183299407 /nfs/dbraw/zinc/29/94/07/183299407.db2.gz LPSMMAHYAIVSQW-RVDMUPIBSA-N 0 0 211.264 3.011 50 30 in-man BGEARN C[C@H](/N=C\c1ccccc1)[C@@H](O)c1ccccc1 ZINC000100092827 398318281 /nfs/dbraw/zinc/31/82/81/398318281.db2.gz BPIOYIWIJBWGPW-ULMFOFDQSA-N 0 0 239.318 3.228 50 30 BGEARN CC(=CC(=O)C(F)(F)F)Nc1ccc(F)cc1 ZINC000100095075 187290391 /nfs/dbraw/zinc/29/03/91/187290391.db2.gz JXORBYOOTQYWQJ-VOTSOKGWSA-N 0 0 247.191 3.273 50 30 BGEARN Cc1ccc(/N=C/c2ccccc2O)cc1C#N ZINC000100102751 178359560 /nfs/dbraw/zinc/35/95/60/178359560.db2.gz XQZGMWSQWYZBJC-LICLKQGHSA-N 0 0 236.274 3.323 50 30 BGEARN O/N=C/c1ccc(-c2ccc(Cl)cc2)o1 ZINC000100123023 384618833 /nfs/dbraw/zinc/61/88/33/384618833.db2.gz NJFUMSDVJZXMKK-NTUHNPAUSA-N 0 0 221.643 3.408 50 30 BGEARN C(=N/c1ccccc1)\c1ccc2c(c1)OCO2 ZINC000100123672 166230255 /nfs/dbraw/zinc/23/02/55/166230255.db2.gz OCPBTGFXVLONGM-OQLLNIDSSA-N 0 0 225.247 3.166 50 30 BGEARN O/N=C1\CCSc2ccc(Cl)cc21 ZINC000100126562 384618970 /nfs/dbraw/zinc/61/89/70/384618970.db2.gz APSUJQIKHWGVBW-DHZHZOJOSA-N 0 0 213.689 3.014 50 30 BGEARN C[C@H]1CC(=O)C2C=Nc3ccccc3N=C2C1 ZINC000100127471 188149455 /nfs/dbraw/zinc/14/94/55/188149455.db2.gz VRLDCDMBIUQHOT-SECBINFHSA-N 0 0 226.279 3.068 50 30 BGEARN C[C@@H]1CC(=O)C2C=Nc3ccccc3N=C2C1 ZINC000100127475 384762875 /nfs/dbraw/zinc/76/28/75/384762875.db2.gz VRLDCDMBIUQHOT-VIFPVBQESA-N 0 0 226.279 3.068 50 30 BGEARN CC1(C)CC(=O)C2C=Nc3ccccc3N=C2C1 ZINC000100127478 384619647 /nfs/dbraw/zinc/61/96/47/384619647.db2.gz DRGPKDLRGIADCN-UHFFFAOYSA-N 0 0 240.306 3.458 50 30 BGEARN Cc1ccc(/N=C/c2cc(C)ccc2O)c(O)c1 ZINC000100132732 178359988 /nfs/dbraw/zinc/35/99/88/178359988.db2.gz REHYITXRWOYWLQ-CXUHLZMHSA-N 0 0 241.290 3.465 50 30 BGEARN Cc1ccc(SC(C)(C)/C=N/O)cc1 ZINC000100143781 384619719 /nfs/dbraw/zinc/61/97/19/384619719.db2.gz YAPQSUOWUKDQRS-XYOKQWHBSA-N 0 0 209.314 3.326 50 30 BGEARN Cc1ccc(Sc2ccc(/C=N/O)cn2)cc1 ZINC000100143831 384618428 /nfs/dbraw/zinc/61/84/28/384618428.db2.gz XKHVJLPRNQUQJI-OQLLNIDSSA-N 0 0 244.319 3.349 50 30 BGEARN Cc1csc(/N=C/c2ccc([N+](=O)[O-])cc2)n1 ZINC000100147004 384619464 /nfs/dbraw/zinc/61/94/64/384619464.db2.gz USLUAHPXKJTFST-WUXMJOGZSA-N 0 0 247.279 3.110 50 30 BGEARN CCC(Cl)=NOC(=O)Nc1ccccc1F ZINC000100157229 387237991 /nfs/dbraw/zinc/23/79/91/387237991.db2.gz UOQQZSOLDXMFNG-NTEUORMPSA-N 0 0 244.653 3.337 50 30 BGEARN CCC(Cl)=NOC(=O)Nc1cccc(F)c1 ZINC000100157240 387471206 /nfs/dbraw/zinc/47/12/06/387471206.db2.gz JDUVONAZCOVDSU-NTEUORMPSA-N 0 0 244.653 3.337 50 30 BGEARN O/N=C(\Cc1ccccc1)c1cccs1 ZINC000100164197 384621900 /nfs/dbraw/zinc/62/19/00/384621900.db2.gz YUFSIOKDHLZVNH-ACCUITESSA-N 0 0 217.293 3.169 50 30 BGEARN O/N=C/c1ccc2c(c1)-c1ccccc1C2 ZINC000100164535 384622091 /nfs/dbraw/zinc/62/20/91/384622091.db2.gz UAWVRUIQVKFGPA-OQLLNIDSSA-N 0 0 209.248 3.066 50 30 BGEARN CCCCCC/C(=N\O)c1ccccn1 ZINC000100165136 387471601 /nfs/dbraw/zinc/47/16/01/387471601.db2.gz IMBPTFHRKCPHPX-WYMLVPIESA-N 0 0 206.289 3.230 50 30 BGEARN CCCCCC/C=C1\SC(=O)N(C)C1=O ZINC000100165398 187300794 /nfs/dbraw/zinc/30/07/94/187300794.db2.gz UGDUCKPOEPZGGT-HJWRWDBZSA-N 0 0 227.329 3.166 50 30 BGEARN CCCCCCCC(=O)Nc1nccs1 ZINC000100168494 384291935 /nfs/dbraw/zinc/29/19/35/384291935.db2.gz NUODQUZAXZJLLP-UHFFFAOYSA-N 0 0 226.345 3.442 50 30 BGEARN Cc1oc(/N=C/c2ccccc2O)c(C#N)c1C ZINC000100174853 384621415 /nfs/dbraw/zinc/62/14/15/384621415.db2.gz KWCGSFZYZYJEML-LZYBPNLTSA-N 0 0 240.262 3.224 50 30 BGEARN CCN1c2ccccc2S/C1=C/C(C)=O ZINC000100199745 169946353 /nfs/dbraw/zinc/94/63/53/169946353.db2.gz ZAQJHSAPJIMKAM-XYOKQWHBSA-N 0 0 219.309 3.049 50 30 BGEARN O=C1CCCCC1=CNc1ccccc1 ZINC000100208464 384624413 /nfs/dbraw/zinc/62/44/13/384624413.db2.gz NPUHFHWONDLTGH-ZHACJKMWSA-N 0 0 201.269 3.126 50 30 BGEARN O=C1c2ccccc2-c2ccccc2C1=CO ZINC000100220325 384624057 /nfs/dbraw/zinc/62/40/57/384624057.db2.gz RYLFERIMAZCADF-NTEUORMPSA-N 0 0 222.243 3.449 50 30 BGEARN CC(Cl)=NOC(=O)Nc1cccc(Cl)c1 ZINC000100228568 383937369 /nfs/dbraw/zinc/93/73/69/383937369.db2.gz ZOKHSMRSYFJUPI-AWNIVKPZSA-N 0 0 247.081 3.461 50 30 BGEARN O=C1ON=C(c2ccccc2)[C@H]1C=C1CCCC1 ZINC000100237379 182834687 /nfs/dbraw/zinc/83/46/87/182834687.db2.gz JECLFKPTXDUCJI-CYBMUJFWSA-N 0 0 241.290 3.064 50 30 BGEARN CCC(=N\O)/C(C)=C/c1ccc(F)cc1 ZINC000100240022 168196423 /nfs/dbraw/zinc/19/64/23/168196423.db2.gz HKROEBDHHKMNBZ-CHBKHGQFSA-N 0 0 207.248 3.469 50 30 in-vivo BGEARN C/C(CC12CC3CC(CC(C3)C1)C2)=N\O ZINC000100243486 187300598 /nfs/dbraw/zinc/30/05/98/187300598.db2.gz SQUGMPZYVBNHMQ-NTEUORMPSA-N 0 0 207.317 3.443 50 30 BGEARN CC1(C)CC(=O)C=C(NCc2ccccc2)C1 ZINC000100245228 384626027 /nfs/dbraw/zinc/62/60/27/384626027.db2.gz CCAHMSNAFCNUPX-UHFFFAOYSA-N 0 0 229.323 3.049 50 30 BGEARN Cc1ccccc1/C=N/C(=O)OC(C)(C)C ZINC000100246619 179244223 /nfs/dbraw/zinc/24/42/23/179244223.db2.gz WNCIPIOGTZEGJI-NTEUORMPSA-N 0 0 219.284 3.349 50 30 BGEARN O/N=C\c1ccc(OCc2ccccc2F)cc1 ZINC000100250139 385562160 /nfs/dbraw/zinc/56/21/60/385562160.db2.gz MTRHSWTWMALCFG-SXGWCWSVSA-N 0 0 245.253 3.213 50 30 BGEARN O=C1c2ccccc2N/C1=C/c1ccccc1F ZINC000100251155 385563732 /nfs/dbraw/zinc/56/37/32/385563732.db2.gz OZJCSHRFDBRFKT-NTEUORMPSA-N 0 0 239.249 3.475 50 30 BGEARN CN(C)/C=C\C(=O)c1ccc(Cl)cc1Cl ZINC000100255602 172350812 /nfs/dbraw/zinc/35/08/12/172350812.db2.gz PCRNWHRXTOCARP-WAYWQWQTSA-N 0 0 244.121 3.251 50 30 BGEARN O=[N+]([O-])c1ccc(/C=N/Cc2ccccc2)cc1 ZINC000100292576 384630233 /nfs/dbraw/zinc/63/02/33/384630233.db2.gz FAIXPVPVFGXBEI-RVDMUPIBSA-N 0 0 240.262 3.214 50 30 BGEARN O=C1c2ccccc2C(=O)C1=CNc1ccccc1 ZINC000100293213 384630526 /nfs/dbraw/zinc/63/05/26/384630526.db2.gz RJWGMPWJKXQPAO-UHFFFAOYSA-N 0 0 249.269 3.062 50 30 BGEARN O=[N+]([O-])c1ccc(/N=C/c2ccccc2)cc1 ZINC000100293287 182927693 /nfs/dbraw/zinc/92/76/93/182927693.db2.gz NYJOAZXGKLCRSV-GXDHUFHOSA-N 0 0 226.235 3.345 50 30 BGEARN CCCCCCCCC/C(C)=N\NC(N)=S ZINC000100294023 191062619 /nfs/dbraw/zinc/06/26/19/191062619.db2.gz CTHYIBNFIXBWLA-KAMYIIQDSA-N 0 0 243.420 3.336 50 30 BGEARN CC1(C)Cc2nc3c(cc2/C(=N/O)C1)CCCC3 ZINC000100303856 384221130 /nfs/dbraw/zinc/22/11/30/384221130.db2.gz QCQCIMQHINIDLY-SAPNQHFASA-N 0 0 244.338 3.111 50 30 BGEARN CC(C)(C)C(=O)C=C(N)C=Cc1ccccc1 ZINC000100310321 191062636 /nfs/dbraw/zinc/06/26/36/191062636.db2.gz VCMCHYDUKRRPDD-SNMPHBPQSA-N 0 0 229.323 3.158 50 30 BGEARN CCCCCCCCCNC(=O)CCS ZINC000100312598 384634717 /nfs/dbraw/zinc/63/47/17/384634717.db2.gz CKRXZOZYQYDWIQ-UHFFFAOYSA-N 0 0 231.405 3.173 50 30 BGEARN CN(C)c1ccc(/C=N/c2ccccc2O)cc1 ZINC000100315466 384633423 /nfs/dbraw/zinc/63/34/23/384633423.db2.gz GJZBNSJPZKCNPU-LFIBNONCSA-N 0 0 240.306 3.209 50 30 BGEARN Clc1ncc(/C=N/Cc2ccccc2)s1 ZINC000100326515 384361650 /nfs/dbraw/zinc/36/16/50/384361650.db2.gz XAXWDTOTJPDNPF-NTUHNPAUSA-N 0 0 236.727 3.416 50 30 BGEARN COc1ccc(NC=CC(=O)c2ccoc2)cc1 ZINC000100326565 175138844 /nfs/dbraw/zinc/13/88/44/175138844.db2.gz USVODSLVVYMWLD-SOFGYWHQSA-N 0 0 243.262 3.097 50 30 BGEARN CC[C@@H](C)/N=C/c1c(Cl)nc2sccn12 ZINC000100329223 170675578 /nfs/dbraw/zinc/67/55/78/170675578.db2.gz NQYVQAKAKCIQBT-LFKKQGMHSA-N 0 0 241.747 3.267 50 30 BGEARN CC[C@H](C)/N=C/c1c(Cl)nc2sccn12 ZINC000100329226 171246735 /nfs/dbraw/zinc/24/67/35/171246735.db2.gz NQYVQAKAKCIQBT-NYYVKIQXSA-N 0 0 241.747 3.267 50 30 BGEARN Oc1cccc(/C=N/Cc2ccccc2)c1 ZINC000100345725 183287213 /nfs/dbraw/zinc/28/72/13/183287213.db2.gz DFEGWIDUPWZZFT-RVDMUPIBSA-N 0 0 211.264 3.011 50 30 BGEARN O=C1C=C(Nc2ccccc2)C(=O)c2ccccc21 ZINC000100349639 387518271 /nfs/dbraw/zinc/51/82/71/387518271.db2.gz OPECBHGHSFBITB-UHFFFAOYSA-N 0 0 249.269 3.062 50 30 BGEARN O=C1CCC[C@H]2Cc3ccccc3C(=O)C12 ZINC000100356711 384323614 /nfs/dbraw/zinc/32/36/14/384323614.db2.gz HSXQPMVKNQWABF-JTQLQIEISA-N 0 0 214.264 3.038 50 30 BGEARN O=C1CCC[C@@H]2Cc3ccccc3C(=O)C12 ZINC000100356716 384323267 /nfs/dbraw/zinc/32/32/67/384323267.db2.gz HSXQPMVKNQWABF-SNVBAGLBSA-N 0 0 214.264 3.038 50 30 BGEARN N#Cc1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000100361052 181114411 /nfs/dbraw/zinc/11/44/11/181114411.db2.gz XPYCJPSKQBJAMV-ZHACJKMWSA-N 0 0 248.285 3.367 50 30 BGEARN CN(C)/C=C1\CCC/C(=C\c2ccccc2)C1=O ZINC000100361352 172350898 /nfs/dbraw/zinc/35/08/98/172350898.db2.gz AEUSZYUUBLKWOQ-LCPPQYOVSA-N 0 0 241.334 3.269 50 30 BGEARN CN(C)c1ccc(/N=C(\C#N)c2ccccc2)cc1 ZINC000100375653 384637598 /nfs/dbraw/zinc/63/75/98/384637598.db2.gz CGIGSJWVCYXZFH-FBMGVBCBSA-N 0 0 249.317 3.397 50 30 BGEARN O/N=C/c1ccccc1OCc1ccccc1 ZINC000100378684 384638537 /nfs/dbraw/zinc/63/85/37/384638537.db2.gz BWMUTEQULQIHFG-XNTDXEJSSA-N 0 0 227.263 3.074 50 30 BGEARN CC1(C)CC(=O)C=C(NCc2cccs2)C1 ZINC000100379532 384637676 /nfs/dbraw/zinc/63/76/76/384637676.db2.gz AOSALUNKOSBCNU-UHFFFAOYSA-N 0 0 235.352 3.111 50 30 BGEARN O/N=C/CCn1c2ccccc2sc1=S ZINC000100389906 181826835 /nfs/dbraw/zinc/82/68/35/181826835.db2.gz MEYBFSNRQXGONK-IZZDOVSWSA-N 0 0 238.337 3.282 50 30 BGEARN Oc1ccccc1/C=N/c1ccc(Cl)cn1 ZINC000100395786 183300239 /nfs/dbraw/zinc/30/02/39/183300239.db2.gz OIKKSTQJBPWAQN-VGOFMYFVSA-N 0 0 232.670 3.191 50 30 BGEARN COc1cccc([C@@H]2CCCC/C2=N/O)c1 ZINC000100401604 175290007 /nfs/dbraw/zinc/29/00/07/175290007.db2.gz CUDFEJYCSUPXKN-JOLOJFPGSA-N 0 0 219.284 3.183 50 30 BGEARN COc1cccc([C@H]2CCCC/C2=N/O)c1 ZINC000100401606 175296031 /nfs/dbraw/zinc/29/60/31/175296031.db2.gz CUDFEJYCSUPXKN-HUTFPVNGSA-N 0 0 219.284 3.183 50 30 BGEARN CCN1c2cc(OC)ccc2S/C1=C/C(C)=O ZINC000100411858 342906130 /nfs/dbraw/zinc/90/61/30/342906130.db2.gz BGVLELSCIHASRV-NTUHNPAUSA-N 0 0 249.335 3.058 50 30 in-vitro BGEARN N#C/C(=N/c1ccccc1)c1ccccc1 ZINC000100419413 181025435 /nfs/dbraw/zinc/02/54/35/181025435.db2.gz NPUCOHNCJJHBCA-PEZBUJJGSA-N 0 0 206.248 3.331 50 30 BGEARN N#Cc1ccsc1/N=C/c1ccccc1 ZINC000100419498 181160272 /nfs/dbraw/zinc/16/02/72/181160272.db2.gz JEYBJXWNEMEKFD-NTEUORMPSA-N 0 0 212.277 3.370 50 30 BGEARN CC1=Nc2ccccc2N=C2C[C@@H](C)CC(=O)C21 ZINC000100420793 168137474 /nfs/dbraw/zinc/13/74/74/168137474.db2.gz UTOISACCYBNQIX-SECBINFHSA-N 0 0 240.306 3.458 50 30 BGEARN CC1=Nc2ccccc2N=C2C[C@H](C)CC(=O)C21 ZINC000100420794 168138143 /nfs/dbraw/zinc/13/81/43/168138143.db2.gz UTOISACCYBNQIX-VIFPVBQESA-N 0 0 240.306 3.458 50 30 BGEARN Cc1cc(C)c(-n2cccc2/C=N\O)c(C)c1 ZINC000100427749 384640097 /nfs/dbraw/zinc/64/00/97/384640097.db2.gz KTGDFCJJAMJJCQ-DHDCSXOGSA-N 0 0 228.295 3.211 50 30 BGEARN C=CCOc1ccc(/C=C/C(C)=N/O)cc1 ZINC000100452642 398335716 /nfs/dbraw/zinc/33/57/16/398335716.db2.gz GZTPGORZSGFMCE-CTLAPNPFSA-N 0 0 217.268 3.115 50 30 BGEARN Oc1ccc(/C=N/Cc2cccs2)cc1 ZINC000100462740 183265733 /nfs/dbraw/zinc/26/57/33/183265733.db2.gz BECGSTYPRQEETG-MDWZMJQESA-N 0 0 217.293 3.073 50 30 BGEARN O=C(CC(=O)C(F)(F)C(F)F)c1ccccc1 ZINC000100467934 384643226 /nfs/dbraw/zinc/64/32/26/384643226.db2.gz HZUXLZPCOLMISR-TWGQIWQCSA-N 0 0 248.175 3.212 50 30 BGEARN O/N=C/c1sc2ccccc2c1Cl ZINC000100468138 384734108 /nfs/dbraw/zinc/73/41/08/384734108.db2.gz KSSLVPQWNVMGLB-VZUCSPMQSA-N 0 0 211.673 3.363 50 30 BGEARN C(=N/CC/N=C\c1ccccc1)\c1ccccc1 ZINC000100468929 166230295 /nfs/dbraw/zinc/23/02/95/166230295.db2.gz QBAKBJNOARBSGP-SIJTWYJSSA-N 0 0 236.318 3.225 50 30 BGEARN O/N=C1/CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000100469530 384643033 /nfs/dbraw/zinc/64/30/33/384643033.db2.gz SFQBXMSMBXJAMG-PTNGSMBKSA-N 0 0 234.686 3.336 50 30 BGEARN CCCCCCCCOC(=O)[C@H](N)CC(C)C ZINC000100477438 384643727 /nfs/dbraw/zinc/64/37/27/384643727.db2.gz IUJSCRUTNQAENA-CYBMUJFWSA-N 0 0 243.391 3.264 50 30 BGEARN CC/C(=N\O)c1ccc(OC)c2cccc(O)c12 ZINC000100478120 384643304 /nfs/dbraw/zinc/64/33/04/384643304.db2.gz HQCCFPOOJNKYSQ-RVDMUPIBSA-N 0 0 245.278 3.142 50 30 BGEARN CCc1ccc2[nH]c3c(c2c1)CCC/C3=N\O ZINC000100484742 187803102 /nfs/dbraw/zinc/80/31/02/187803102.db2.gz LWWGCUIRSIHUDM-DTQAZKPQSA-N 0 0 228.295 3.245 50 30 BGEARN O=C1C=C(c2ccccc2)[C@H](c2ccccc2)C1=O ZINC000100487058 387471296 /nfs/dbraw/zinc/47/12/96/387471296.db2.gz MMAWBPWHFOUSIJ-INIZCTEOSA-N 0 0 248.281 3.006 50 30 BGEARN CC1(C)CC(=O)C2C=Nc3ccccc3N=C2C1 ZINC000100497194 487945884 /nfs/dbraw/zinc/94/58/84/487945884.db2.gz BYAZJGSOBFNMGG-UHFFFAOYSA-N 0 0 240.306 3.458 50 30 BGEARN C/C(=N\O)c1cc(Cl)ccc1Cl ZINC000100559044 384647235 /nfs/dbraw/zinc/64/72/35/384647235.db2.gz NGCAIVDLWOTIRL-VZUCSPMQSA-N 0 0 204.056 3.192 50 30 BGEARN Cc1ccc(COc2ccc(/C=N/O)cc2)cc1 ZINC000100560952 384647955 /nfs/dbraw/zinc/64/79/55/384647955.db2.gz YZTLIJZLYKZLKA-MHWRWJLKSA-N 0 0 241.290 3.382 50 30 BGEARN O=C(C=C1Nc2ccccc2N1)c1cccs1 ZINC000100561181 410284895 /nfs/dbraw/zinc/28/48/95/410284895.db2.gz CVPFUJHOVZZLFK-UHFFFAOYSA-N 0 0 242.303 3.310 50 30 BGEARN C/C(=N\O)c1ccc(OCc2ccccc2)cc1 ZINC000100562530 191063349 /nfs/dbraw/zinc/06/33/49/191063349.db2.gz UAUVFOCINGKZOL-FOWTUZBSSA-N 0 0 241.290 3.464 50 30 BGEARN CCCCCCCCC(=O)CC1OCCO1 ZINC000100605394 519970378 /nfs/dbraw/zinc/97/03/78/519970378.db2.gz GBWDPPDXQSBBSN-UHFFFAOYSA-N 0 0 228.332 3.069 50 30 BGEARN CCCCCCCCCC(=O)CC1OCCO1 ZINC000100605399 519975406 /nfs/dbraw/zinc/97/54/06/519975406.db2.gz GRJBGOUTVWBKSN-UHFFFAOYSA-N 0 0 242.359 3.459 50 30 BGEARN C=C(C)COC[C@@]1(C)C2C[C@@H]3[C@H](C2)C31C ZINC000100646435 188328537 /nfs/dbraw/zinc/32/85/37/188328537.db2.gz SHQHBLNDHKOVHM-NSTUHTFISA-N 0 0 206.329 3.261 50 30 BGEARN Cc1c(/N=C/C=C/c2ccccc2)cnn1C ZINC000100671388 387471370 /nfs/dbraw/zinc/47/13/70/387471370.db2.gz RZKONRBUXFZTJI-UJHPFZFGSA-N 0 0 225.295 3.144 50 30 BGEARN O=C1C=C2CCCC[C@@H]2[C@@H]2CCCC[C@H]12 ZINC000100698433 368419957 /nfs/dbraw/zinc/41/99/57/368419957.db2.gz JRMDUKMUBDZKCX-AVGNSLFASA-N 0 0 204.313 3.492 50 30 BGEARN CCCCCCCCCC(=O)N[C@H](CC)CO ZINC000100720111 384652181 /nfs/dbraw/zinc/65/21/81/384652181.db2.gz YHFRYDQYXASQGT-CYBMUJFWSA-N 0 0 243.391 3.014 50 30 BGEARN CCCCCCCCCC(=O)N[C@@H](CC)CO ZINC000100720112 384652090 /nfs/dbraw/zinc/65/20/90/384652090.db2.gz YHFRYDQYXASQGT-ZDUSSCGKSA-N 0 0 243.391 3.014 50 30 BGEARN CC(=O)C=C(C)NC[C@@H]1[C@H](CC(C)C)C1(C)C ZINC000100746257 191117482 /nfs/dbraw/zinc/11/74/82/191117482.db2.gz YVIJRNHZYQJESG-PMGKTQQESA-N 0 0 237.387 3.387 50 30 BGEARN Cc1cccc(COc2ccc(/C=N/O)cc2)c1 ZINC000100755529 179103363 /nfs/dbraw/zinc/10/33/63/179103363.db2.gz BLFPDLHIXRXCES-MHWRWJLKSA-N 0 0 241.290 3.382 50 30 BGEARN N#CC(=O)c1cc2c(s1)-c1ccccc1OC2 ZINC000100792244 322826955 /nfs/dbraw/zinc/82/69/55/322826955.db2.gz PGXVFQAQJWICIA-UHFFFAOYSA-N 0 0 241.271 3.014 50 30 BGEARN CC1(C)CC(=O)C=C(Nc2ccccc2N)C1 ZINC000100834498 384657246 /nfs/dbraw/zinc/65/72/46/384657246.db2.gz AANXSCWPPUMZKG-MHWRWJLKSA-N 0 0 230.311 3.121 50 30 BGEARN C/C(=C\C(=O)c1ccc(Cl)s1)N(C)C ZINC000100912828 188150134 /nfs/dbraw/zinc/15/01/34/188150134.db2.gz UATMBTPAALTIPE-VOTSOKGWSA-N 0 0 229.732 3.050 50 30 BGEARN C/C(=C\C(=O)c1sccc1Cl)N(C)C ZINC000100912831 188150124 /nfs/dbraw/zinc/15/01/24/188150124.db2.gz OTCHHTIPXGJWQX-VOTSOKGWSA-N 0 0 229.732 3.050 50 30 BGEARN O=C1CCCCC1=CNc1ccc(Cl)cn1 ZINC000100916715 583968873 /nfs/dbraw/zinc/96/88/73/583968873.db2.gz SMFYRXPDOJIFSK-VQHVLOKHSA-N 0 0 236.702 3.174 50 30 BGEARN O=C1CC(=O)CC(c2c(F)cccc2Cl)C1 ZINC000100918658 384658661 /nfs/dbraw/zinc/65/86/61/384658661.db2.gz KMNJRLQVFJOHBK-ZETCQYMHSA-N 0 0 240.661 3.368 50 30 BGEARN CC1=Nc2ccccc2N=C2CCCC(=O)C21 ZINC000100938768 168138246 /nfs/dbraw/zinc/13/82/46/168138246.db2.gz ZEGHSYWPWOQFJW-UHFFFAOYSA-N 0 0 226.279 3.212 50 30 BGEARN CO/C(=N\c1cccnc1)c1ccc(Cl)cc1 ZINC000100939282 173491669 /nfs/dbraw/zinc/49/16/69/173491669.db2.gz UZZKTVVROLULQY-SSZFMOIBSA-N 0 0 246.697 3.460 50 30 BGEARN CC1(C)[C@H]2CC[C@]1(C)C(O)=C2C(=O)C(F)(F)F ZINC000100940419 384659047 /nfs/dbraw/zinc/65/90/47/384659047.db2.gz VTCJAHCGQQPSAH-PRIFJCQVSA-N 0 0 248.244 3.386 50 30 BGEARN C=CCn1c2ccc(SC)cc2sc1=N ZINC000100968567 387473686 /nfs/dbraw/zinc/47/36/86/387473686.db2.gz LDJNKGQMUPYZRT-UHFFFAOYSA-N 0 0 236.365 3.090 50 30 BGEARN C=CCn1c(=N)sc2cc(Cl)ccc21 ZINC000100968571 566320229 /nfs/dbraw/zinc/32/02/29/566320229.db2.gz SPWKKGRMZRYZJI-UHFFFAOYSA-N 0 0 224.716 3.022 50 30 BGEARN C[C@]12C=CC3=CC(=O)CC[C@@H]3[C@H]1CC=CC2 ZINC000101022155 344418558 /nfs/dbraw/zinc/41/85/58/344418558.db2.gz FXOUFKCTHRODGA-ZNMIVQPWSA-N 0 0 214.308 3.434 50 30 BGEARN O=C(C=CNc1ccc(F)cc1)c1ccco1 ZINC000101028483 384662192 /nfs/dbraw/zinc/66/21/92/384662192.db2.gz QQDKMWSFOHOBIR-BQYQJAHWSA-N 0 0 231.226 3.227 50 30 BGEARN Oc1cccc(Nc2cnc3ccccc3c2)c1 ZINC000101035853 387298063 /nfs/dbraw/zinc/29/80/63/387298063.db2.gz WZNYHZSFASKEFU-UHFFFAOYSA-N 0 0 236.274 3.060 50 30 BGEARN CCCCCCCCCCC[C@H](O)CNC=O ZINC000101132410 383881109 /nfs/dbraw/zinc/88/11/09/383881109.db2.gz NSWPGFZIEKTBHA-AWEZNQCLSA-N 0 0 243.391 3.014 50 30 BGEARN CCCCCCCCCCC[C@@H](O)CNC=O ZINC000101132413 383880527 /nfs/dbraw/zinc/88/05/27/383880527.db2.gz NSWPGFZIEKTBHA-CQSZACIVSA-N 0 0 243.391 3.014 50 30 BGEARN C#C[C@@]1(OC(C)=O)CC[C@@H](c2ccccc2)CC1 ZINC000101135735 166214165 /nfs/dbraw/zinc/21/41/65/166214165.db2.gz OPSNEDOUCBPSCH-IYBDPMFKSA-N 0 0 242.318 3.279 50 30 BGEARN CC1(C)[C@H]2C[C@@H]1C1=CC(=O)C[C@H]1C2(C)C ZINC000101141644 387305563 /nfs/dbraw/zinc/30/55/63/387305563.db2.gz WXJUUDGVYSFTGA-UTUOFQBUSA-N 0 0 204.313 3.204 50 30 BGEARN CC(=O)C(Sc1nc2ccccc2[nH]1)=C(C)O ZINC000101152846 384094917 /nfs/dbraw/zinc/09/49/17/384094917.db2.gz MMSJDUVQOKSYMJ-XFFZJAGNSA-N 0 0 248.307 3.034 50 30 BGEARN C/C(=N\C1=NCCS1)c1ccc(C)c(C)c1 ZINC000101156783 187630326 /nfs/dbraw/zinc/63/03/26/187630326.db2.gz WQRWZTWHEPKMOV-RVDMUPIBSA-N 0 0 232.352 3.215 50 30 BGEARN Cc1ccc(/C(=N\O)c2cccs2)cc1 ZINC000101161810 178350867 /nfs/dbraw/zinc/35/08/67/178350867.db2.gz RNIHSJJEPWOUKG-OUKQBFOZSA-N 0 0 217.293 3.283 50 30 BGEARN C(=N/c1cccnc1)\c1c[nH]c2ccccc12 ZINC000101165383 166230235 /nfs/dbraw/zinc/23/02/35/166230235.db2.gz ORFGBHFBILRCNW-LZYBPNLTSA-N 0 0 221.263 3.314 50 30 BGEARN O=C[C@@]12[C@H]3c4ccccc4[C@@H]1c1ccccc1[C@H]32 ZINC000101186996 350218687 /nfs/dbraw/zinc/21/86/87/350218687.db2.gz BGPKEBKJLXTIIX-WNKDZCFJSA-N 0 0 232.282 3.212 50 30 BGEARN CCCCCCCOC(=O)c1cccnc1 ZINC000101365892 520062606 /nfs/dbraw/zinc/06/26/06/520062606.db2.gz MBYWGKLWYUEAKO-UHFFFAOYSA-N 0 0 221.300 3.209 50 30 BGEARN C[C@]12CCC(=O)C=C1CCc1ccccc12 ZINC000101369350 177482745 /nfs/dbraw/zinc/48/27/45/177482745.db2.gz FSPGJSRKHCJARC-HNNXBMFYSA-N 0 0 212.292 3.180 50 30 BGEARN CCCCCCCCCC(=O)OCC(C)=O ZINC000101464441 384402420 /nfs/dbraw/zinc/40/24/20/384402420.db2.gz XKHMLFXNHNEDMC-UHFFFAOYSA-N 0 0 228.332 3.259 50 30 BGEARN O/N=C1\CCCC\C1=C/c1ccccc1 ZINC000101471524 384674002 /nfs/dbraw/zinc/67/40/02/384674002.db2.gz RWOLAHHEUZXIJZ-HBKPYOMSSA-N 0 0 201.269 3.474 50 30 BGEARN CC(C)(C)C(=O)C=C(N)C=Cc1ccccc1 ZINC000101484600 410773849 /nfs/dbraw/zinc/77/38/49/410773849.db2.gz VCMCHYDUKRRPDD-AZQRDTPRSA-N 0 0 229.323 3.158 50 30 BGEARN Cc1cc(O)ccc1NC=C1CCCCC1=O ZINC000101499067 410773396 /nfs/dbraw/zinc/77/33/96/410773396.db2.gz HUJCJKOCHJVEKI-PKNBQFBNSA-N 0 0 231.295 3.140 50 30 BGEARN Cc1ccc(O)c(/C=N/c2cc(C)ccc2O)c1 ZINC000101537170 384677466 /nfs/dbraw/zinc/67/74/66/384677466.db2.gz UTHLVLSLNAURQL-CXUHLZMHSA-N 0 0 241.290 3.465 50 30 BGEARN Clc1ccc(/N=C/c2cccnc2)cc1 ZINC000101671553 397773936 /nfs/dbraw/zinc/77/39/36/397773936.db2.gz JUFHEWBGUFHGPZ-OQLLNIDSSA-N 0 0 216.671 3.486 50 30 BGEARN CC1(C)CC(=O)C=C(Nc2ccccc2N)C1 ZINC000101952147 398319770 /nfs/dbraw/zinc/31/97/70/398319770.db2.gz AANXSCWPPUMZKG-YBEGLDIGSA-N 0 0 230.311 3.121 50 30 BGEARN CN1c2ccccc2C(=O)/C1=N/c1ccccc1 ZINC000102102227 387087438 /nfs/dbraw/zinc/08/74/38/387087438.db2.gz YDVLCBOBOUEMGQ-NXVVXOECSA-N 0 0 236.274 3.049 50 30 BGEARN C=C[C@H]1CC[C@@H](NC(=O)OC(C)(C)C)CC1 ZINC000102131321 490192660 /nfs/dbraw/zinc/19/26/60/490192660.db2.gz SLGRVODTFJIPNB-XYPYZODXSA-N 0 0 225.332 3.256 50 30 BGEARN C[C@@H]1C[C@H](C)C(=O)C(=CNc2ccccc2)C1=O ZINC000102295726 177309889 /nfs/dbraw/zinc/30/98/89/177309889.db2.gz VLPGMAMRLGEOCK-BWQAPMFPSA-N 0 0 243.306 3.446 50 30 BGEARN Oc1ccc2ccccc2c1/C=N/C1CC1 ZINC000102433258 590193833 /nfs/dbraw/zinc/19/38/33/590193833.db2.gz IEEWDTKSKCDDGI-OQLLNIDSSA-N 0 0 211.264 3.127 50 30 BGEARN C[C@H](/N=C/c1ccccc1)[C@H](O)c1ccccc1 ZINC000102433453 410837857 /nfs/dbraw/zinc/83/78/57/410837857.db2.gz BPIOYIWIJBWGPW-UMZIDCEZSA-N 0 0 239.318 3.228 50 30 BGEARN O=C1c2ccccc2N/C1=C\c1ccccc1F ZINC000102442145 387933817 /nfs/dbraw/zinc/93/38/17/387933817.db2.gz OZJCSHRFDBRFKT-ZROIWOOFSA-N 0 0 239.249 3.475 50 30 BGEARN CC/C=C/C(=O)[C@]1(C)CCCC(C)(C)O1 ZINC000102443327 632673490 /nfs/dbraw/zinc/67/34/90/632673490.db2.gz JWYPBYFAKBZGAM-CFNZNRNTSA-N 0 0 210.317 3.260 50 30 BGEARN CCCCCCC[NH2+]Cc1ccc(C(=O)[O-])cc1 ZINC000102554224 384715466 /nfs/dbraw/zinc/71/54/66/384715466.db2.gz TXFVOOWGJIVZMB-UHFFFAOYSA-N 0 0 249.354 3.445 50 30 BGEARN CCCCCCCCN1C(=O)CSC1=S ZINC000102576234 384716517 /nfs/dbraw/zinc/71/65/17/384716517.db2.gz GAPXBQVOJNAKKG-UHFFFAOYSA-N 0 0 245.413 3.207 50 30 BGEARN CCC(Nc1ccccc1)=C1C(=O)CCCC1=O ZINC000102608980 168417736 /nfs/dbraw/zinc/41/77/36/168417736.db2.gz XZPCGDWQNYOJEL-UHFFFAOYSA-N 0 0 243.306 3.085 50 30 BGEARN CCOc1ccc2ccccc2c1/C=N/O ZINC000102775160 385287709 /nfs/dbraw/zinc/28/77/09/385287709.db2.gz INEMFHVZJWVMTR-NTEUORMPSA-N 0 0 215.252 3.047 50 30 BGEARN CCCCCCCC(=O)Nc1ncccc1O ZINC000102932150 410866321 /nfs/dbraw/zinc/86/63/21/410866321.db2.gz HHDYPTLPEDHIRE-UHFFFAOYSA-N 0 0 236.315 3.086 50 30 BGEARN O=[N+]([O-])c1ccc(/C=C/C=N/c2nccs2)o1 ZINC000102933836 384737551 /nfs/dbraw/zinc/73/75/51/384737551.db2.gz RBRZFSUQMQUVQV-UAIOPKHMSA-N 0 0 249.251 3.060 50 30 BGEARN CCCCCCCCCNS(=O)(=O)CCC ZINC000103008613 410870982 /nfs/dbraw/zinc/87/09/82/410870982.db2.gz JXICJKQRFXYOAL-UHFFFAOYSA-N 0 0 249.420 3.066 50 30 BGEARN CC(=CC(=O)C(F)(F)F)Nc1ccc(C)cc1 ZINC000103451090 592581245 /nfs/dbraw/zinc/58/12/45/592581245.db2.gz VGYSBGIXZRPULD-CLFYSBASSA-N 0 0 243.228 3.442 50 30 BGEARN CC(C)/C(=N/O)c1c[nH]c2ccccc12 ZINC000103550323 387475832 /nfs/dbraw/zinc/47/58/32/387475832.db2.gz CFSAWKMTZGOKTK-OWBHPGMISA-N 0 0 202.257 3.002 50 30 BGEARN C/C(=N/O)c1ccc2c(c1)Cc1ccccc1-2 ZINC000103683018 387474496 /nfs/dbraw/zinc/47/44/96/387474496.db2.gz APZPUDOAVIELNU-YBEGLDIGSA-N 0 0 223.275 3.456 50 30 BGEARN CC(C)(C)c1ccc(C2=CC(=O)C=CC2=O)cc1 ZINC000103690876 384780768 /nfs/dbraw/zinc/78/07/68/384780768.db2.gz SCUOUOWVWSYIFH-UHFFFAOYSA-N 0 0 240.302 3.076 50 30 BGEARN O=C1CCCCC1=CNc1cccc(F)c1 ZINC000103840350 410916377 /nfs/dbraw/zinc/91/63/77/410916377.db2.gz KOVUUGCHTPBVAD-MDZDMXLPSA-N 0 0 219.259 3.265 50 30 BGEARN COc1ccc(NC=C2CCCCC2=O)cc1 ZINC000103909355 175138410 /nfs/dbraw/zinc/13/84/10/175138410.db2.gz OCLMMJLZDJWQAW-ZHACJKMWSA-N 0 0 231.295 3.134 50 30 BGEARN C/N=C1/CC(SC)=C1c1ccc(OC)cc1 ZINC000103990854 387475401 /nfs/dbraw/zinc/47/54/01/387475401.db2.gz PFLLDHYGKLCSGO-KAMYIIQDSA-N 0 0 233.336 3.244 50 30 BGEARN CN1CCCCC/C1=C/C(=O)c1cccc(F)c1 ZINC000104161793 410926542 /nfs/dbraw/zinc/92/65/42/410926542.db2.gz LDMLCTVVLMXCMP-KAMYIIQDSA-N 0 0 247.313 3.398 50 30 BGEARN O=C1C=C(Nc2ccccc2)c2ccccc2C1=O ZINC000104249754 187207380 /nfs/dbraw/zinc/20/73/80/187207380.db2.gz RIOBLQWQWLZWFB-VKAVYKQESA-N 0 0 249.269 3.446 50 30 BGEARN N#Cc1ccc(C2=C[C@@H]3C=CSC3=N2)cc1 ZINC000104267097 411167197 /nfs/dbraw/zinc/16/71/97/411167197.db2.gz HPHRFYJUQBMKKI-NSHDSACASA-N 0 0 224.288 3.188 50 30 BGEARN CCc1cc(CC)c(/C=N/O)c(CC)c1 ZINC000104493901 634503065 /nfs/dbraw/zinc/50/30/65/634503065.db2.gz XSLSCQLWGJXEKJ-NTEUORMPSA-N 0 0 205.301 3.182 50 30 BGEARN Cc1cc(NC=CC(=O)c2ccc(C)cc2)no1 ZINC000104706229 178369959 /nfs/dbraw/zinc/36/99/59/178369959.db2.gz CDMPUYQIBIDDKH-FPLPWBNLSA-N 0 0 242.278 3.100 50 30 BGEARN Cc1cccc(NC=C2CCCCC2=O)c1 ZINC000104906064 179120324 /nfs/dbraw/zinc/12/03/24/179120324.db2.gz JBGUVHNEILPBOS-ZRDIBKRKSA-N 0 0 215.296 3.434 50 30 BGEARN O=C1CCCCC1=CNc1ccc(F)cc1F ZINC000104915473 410973299 /nfs/dbraw/zinc/97/32/99/410973299.db2.gz SYCYLXNOYCMYFV-CMDGGOBGSA-N 0 0 237.249 3.404 50 30 BGEARN O=C(/C=C\c1ccc[nH]1)c1ccc(F)cc1 ZINC000104939941 592656444 /nfs/dbraw/zinc/65/64/44/592656444.db2.gz PFAYUUYAZWXWSV-FPLPWBNLSA-N 0 0 215.227 3.050 50 30 BGEARN O=C(/C=C1/Nc2ccccc2C1=O)c1ccccc1 ZINC000105340135 384783973 /nfs/dbraw/zinc/78/39/73/384783973.db2.gz OTXSQWNDQRGLMQ-GXDHUFHOSA-N 0 0 249.269 3.062 50 30 BGEARN CC(=CC(=O)C(F)(F)F)NC1CCCCCC1 ZINC000105340195 411023238 /nfs/dbraw/zinc/02/32/38/411023238.db2.gz PHVWPIDMMNQKDF-HJWRWDBZSA-N 0 0 249.276 3.334 50 30 BGEARN O=C1CCCCC1=CNc1ccc([N+](=O)[O-])cc1 ZINC000105456730 384869435 /nfs/dbraw/zinc/86/94/35/384869435.db2.gz BMCKFBFADUFBSJ-KTKRTIGZSA-N 0 0 246.266 3.034 50 30 BGEARN CCOc1ccc(O)c(/C=N\C2CCCC2)c1 ZINC000105497057 592695753 /nfs/dbraw/zinc/69/57/53/592695753.db2.gz MRMIQBDAASNPNH-GDNBJRDFSA-N 0 0 233.311 3.152 50 30 BGEARN CCCCCCCC(=N/O)/C(C)=N/O ZINC000105521736 519960552 /nfs/dbraw/zinc/96/05/52/519960552.db2.gz XJXBQVSLKJKYES-IXIPZQGVSA-N 0 0 200.282 3.027 50 30 BGEARN N#Cc1ccc2[nH]c(-c3ccsc3)nc2c1 ZINC000105668525 181131124 /nfs/dbraw/zinc/13/11/24/181131124.db2.gz PAPMVWGWFOUEMD-UHFFFAOYSA-N 0 0 225.276 3.163 50 30 BGEARN O=C(C=CNc1ccc(Cl)cc1)C(F)(F)F ZINC000105867167 181848683 /nfs/dbraw/zinc/84/86/83/181848683.db2.gz OFSPSMLMSKQCCX-WAYWQWQTSA-N 0 0 249.619 3.397 50 30 BGEARN Cc1cccc(NC=CC(=O)C(F)(F)F)c1 ZINC000105867172 179121128 /nfs/dbraw/zinc/12/11/28/179121128.db2.gz AKBSGZSQJSOUSK-WAYWQWQTSA-N 0 0 229.201 3.052 50 30 BGEARN O=C(C=CNc1ccccc1Cl)C(F)(F)F ZINC000105867177 181848386 /nfs/dbraw/zinc/84/83/86/181848386.db2.gz SPPRCJYVRINYIA-WAYWQWQTSA-N 0 0 249.619 3.397 50 30 BGEARN CC(/C=C/c1c[nH]c2ccccc12)=N/O ZINC000106354047 344474862 /nfs/dbraw/zinc/47/48/62/344474862.db2.gz YLDKYWIEALKZRK-XQZMZFSGSA-N 0 0 200.241 3.031 50 30 BGEARN O=C1c2ccccc2NC1=CNC1CCCCC1 ZINC000106877257 343275931 /nfs/dbraw/zinc/27/59/31/343275931.db2.gz BECHXWJCIHGFSH-GXDHUFHOSA-N 0 0 242.322 3.059 50 30 BGEARN O=C1c2ccccc2NC1=CNC1CCCCC1 ZINC000106877260 411130414 /nfs/dbraw/zinc/13/04/14/411130414.db2.gz BECHXWJCIHGFSH-UVTDQMKNSA-N 0 0 242.322 3.059 50 30 BGEARN O=C1C(=CNc2ccccc2)Cc2ccccc21 ZINC000107014400 527131370 /nfs/dbraw/zinc/13/13/70/527131370.db2.gz FEOJZLDWMUCSDS-ACCUITESSA-N 0 0 235.286 3.421 50 30 BGEARN F/C(OC(F)(F)F)=C(\F)C(F)(F)F ZINC000107055723 384946098 /nfs/dbraw/zinc/94/60/98/384946098.db2.gz SYLBHDWIEFOPOP-OWOJBTEDSA-N 0 0 216.027 3.193 50 30 BGEARN O/N=C/c1ccc(OCc2cccc(F)c2)cc1 ZINC000107409749 527589476 /nfs/dbraw/zinc/58/94/76/527589476.db2.gz JSWGAXCAJLBCTQ-CXUHLZMHSA-N 0 0 245.253 3.213 50 30 BGEARN COc1cccc(-c2ccc(C#N)cc2)c1OC ZINC000107499439 582460048 /nfs/dbraw/zinc/46/00/48/582460048.db2.gz NTQWPDOOCKJAHJ-UHFFFAOYSA-N 0 0 239.274 3.242 50 30 BGEARN O=C(C=C(O)C=Cc1cccs1)C(F)F ZINC000108518184 491075943 /nfs/dbraw/zinc/07/59/43/491075943.db2.gz GZMAWWIBAWHGKX-ZNUQQGBJSA-N 0 0 230.235 3.037 50 30 BGEARN O=C(C=C(O)C=Cc1cccs1)C(F)F ZINC000108518187 491075946 /nfs/dbraw/zinc/07/59/46/491075946.db2.gz GZMAWWIBAWHGKX-JAFPNSLJSA-N 0 0 230.235 3.037 50 30 BGEARN O=C(C=C(O)C=Cc1cccs1)C(F)F ZINC000108518190 491075936 /nfs/dbraw/zinc/07/59/36/491075936.db2.gz GZMAWWIBAWHGKX-UBCGXMOYSA-N 0 0 230.235 3.037 50 30 BGEARN O=C(C=C(O)C=Cc1cccs1)C(F)F ZINC000108518192 490143715 /nfs/dbraw/zinc/14/37/15/490143715.db2.gz GZMAWWIBAWHGKX-KXIWCOCFSA-N 0 0 230.235 3.037 50 30 BGEARN Oc1ccccc1/C=N\CCc1ccccc1 ZINC000109362500 411150400 /nfs/dbraw/zinc/15/04/00/411150400.db2.gz HORAMVMANLMBSW-VBKFSLOCSA-N 0 0 225.291 3.054 50 30 BGEARN O=C1c2ccccc2NC1=CNc1ccccc1 ZINC000109638065 636646131 /nfs/dbraw/zinc/64/61/31/636646131.db2.gz OHLGYRUJPFRSFV-UVTDQMKNSA-N 0 0 236.274 3.248 50 30 BGEARN CC(=O)C(=C(C)O)n1c2ccccc2[nH]c1=S ZINC000110417288 368419616 /nfs/dbraw/zinc/41/96/16/368419616.db2.gz QXDPRJVSPIJDLT-XFFZJAGNSA-N 0 0 248.307 3.034 50 30 BGEARN N#Cc1cc(F)ccc1OCc1ccccc1 ZINC000111036859 181088606 /nfs/dbraw/zinc/08/86/06/181088606.db2.gz URIQKEYISJKWRU-UHFFFAOYSA-N 0 0 227.238 3.276 50 30 BGEARN COc1ccc(NC=CC(=O)c2ccco2)cc1 ZINC000111293516 411164806 /nfs/dbraw/zinc/16/48/06/411164806.db2.gz YNWZRWWLYACMKW-HJWRWDBZSA-N 0 0 243.262 3.097 50 30 BGEARN C[C@H](Nc1ccc(F)cc1C#N)c1ccncc1 ZINC000113317047 411231148 /nfs/dbraw/zinc/23/11/48/411231148.db2.gz BSCFXCBTVWQUEA-JTQLQIEISA-N 0 0 241.269 3.265 50 30 BGEARN C[C@@H](Nc1ccc(F)cc1C#N)c1ccncc1 ZINC000113317050 411231205 /nfs/dbraw/zinc/23/12/05/411231205.db2.gz BSCFXCBTVWQUEA-SNVBAGLBSA-N 0 0 241.269 3.265 50 30 BGEARN CC(C)(C)[S@@](=O)/N=C/c1ccc(Cl)cc1 ZINC000114250130 344685100 /nfs/dbraw/zinc/68/51/00/344685100.db2.gz YQAZHKMIBKHOJC-NRUITVPNSA-N 0 0 243.759 3.221 50 30 BGEARN C=C1CC(C)(C)Oc2ccc(C(=O)OC)cc21 ZINC000114355124 368386043 /nfs/dbraw/zinc/38/60/43/368386043.db2.gz XWUDUEYQARWMBV-UHFFFAOYSA-N 0 0 232.279 3.048 50 30 BGEARN Clc1ccc(C#CBr)cc1 ZINC000114982207 370615788 /nfs/dbraw/zinc/61/57/88/370615788.db2.gz MWLDFOCAVDOKBW-UHFFFAOYSA-N 0 0 215.477 3.044 50 30 BGEARN N#Cc1ccc2c(ccn2C(=O)c2ccccc2)c1 ZINC000115657119 388697573 /nfs/dbraw/zinc/69/75/73/388697573.db2.gz PNCAWOWJTFXKJV-UHFFFAOYSA-N 0 0 246.269 3.201 50 30 BGEARN CSc1ccc(C#N)cc1Br ZINC000116932078 200688365 /nfs/dbraw/zinc/68/83/65/200688365.db2.gz MESFBLVQIHUKOI-UHFFFAOYSA-N 0 0 228.114 3.043 50 30 BGEARN N#Cc1ccc(-c2cn3cc(F)ccc3n2)cc1 ZINC000118880425 181095636 /nfs/dbraw/zinc/09/56/36/181095636.db2.gz PHXIIAANTPHDQO-UHFFFAOYSA-N 0 0 237.237 3.012 50 30 BGEARN CCCCCCCCn1ccsc1=O ZINC000127372743 187285920 /nfs/dbraw/zinc/28/59/20/187285920.db2.gz KHFJYHBCIGXLMK-UHFFFAOYSA-N 0 0 213.346 3.270 50 30 BGEARN N#C[C@@H](SC1CCOCC1)C1CCCCC1 ZINC000130718847 385278795 /nfs/dbraw/zinc/27/87/95/385278795.db2.gz YXWJDBXNFWACMY-CYBMUJFWSA-N 0 0 239.384 3.371 50 30 BGEARN N#C[C@H](SC1CCOCC1)C1CCCCC1 ZINC000130719051 133492324 /nfs/dbraw/zinc/49/23/24/133492324.db2.gz YXWJDBXNFWACMY-ZDUSSCGKSA-N 0 0 239.384 3.371 50 30 BGEARN N#CCN(Cc1ccsc1)c1ccccc1 ZINC000130745828 385061401 /nfs/dbraw/zinc/06/14/01/385061401.db2.gz CUUGKIBPSLEYOB-UHFFFAOYSA-N 0 0 228.320 3.278 50 30 BGEARN C#CCCCC[NH2+][C@@H](C)c1ccccc1F ZINC000130764489 188048718 /nfs/dbraw/zinc/04/87/18/188048718.db2.gz MSJLDKGYZQJLAY-LBPRGKRZSA-N 0 0 219.303 3.280 50 30 BGEARN C=CCOc1ccccc1OCC(F)(F)F ZINC000131644541 371640584 /nfs/dbraw/zinc/64/05/84/371640584.db2.gz SGNNQVMKADCOFV-UHFFFAOYSA-N 0 0 232.201 3.193 50 30 BGEARN C=CCC[C@H](C)Nc1cccc([S@](C)=O)c1 ZINC000134944136 166301746 /nfs/dbraw/zinc/30/17/46/166301746.db2.gz HUFVEBYJFFYZOX-MEDUHNTESA-N 0 0 237.368 3.191 50 30 BGEARN C=CCC[C@@H](C)Nc1cccc([S@](C)=O)c1 ZINC000134944157 166295998 /nfs/dbraw/zinc/29/59/98/166295998.db2.gz HUFVEBYJFFYZOX-BDJLRTHQSA-N 0 0 237.368 3.191 50 30 BGEARN C=CCC[C@H](C)Nc1cccc([S@@](C)=O)c1 ZINC000134944176 166302486 /nfs/dbraw/zinc/30/24/86/166302486.db2.gz HUFVEBYJFFYZOX-ZBEGNZNMSA-N 0 0 237.368 3.191 50 30 BGEARN C=CCC[C@@H](C)Nc1cccc([S@@](C)=O)c1 ZINC000134944197 166294881 /nfs/dbraw/zinc/29/48/81/166294881.db2.gz HUFVEBYJFFYZOX-BZNIZROVSA-N 0 0 237.368 3.191 50 30 BGEARN C=CCn1c(=N)sc2cccc(Cl)c21 ZINC000136488670 346231568 /nfs/dbraw/zinc/23/15/68/346231568.db2.gz WNTJVYPCVHKOSV-UHFFFAOYSA-N 0 0 224.716 3.022 50 30 BGEARN O=Cc1ccc(F)cc1C#Cc1ccccc1 ZINC000138717487 368419099 /nfs/dbraw/zinc/41/90/99/368419099.db2.gz DQWGIUIRDYPGKU-UHFFFAOYSA-N 0 0 224.234 3.038 50 30 BGEARN C=CCc1c2ccccc2[nH]c1C(=O)OCC ZINC000138892080 361366244 /nfs/dbraw/zinc/36/62/44/361366244.db2.gz LRWIIHHRNSTLNG-UHFFFAOYSA-N 0 0 229.279 3.073 50 30 BGEARN Nc1c(F)cc(C(F)(F)F)cc1C(F)(F)F ZINC000139089089 368419112 /nfs/dbraw/zinc/41/91/12/368419112.db2.gz JKMNFSUIDDSFNG-UHFFFAOYSA-N 0 0 247.113 3.446 50 30 BGEARN Nc1ccc(Cl)cc1C#Cc1ccccc1 ZINC000139139109 368419233 /nfs/dbraw/zinc/41/92/33/368419233.db2.gz JUMNQMVRAKHPJD-UHFFFAOYSA-N 0 0 227.694 3.322 50 30 BGEARN C=C1CCN(C(=O)OC(C)(C)C)CC1(C)C ZINC000139959710 188105907 /nfs/dbraw/zinc/10/59/07/188105907.db2.gz GUQIYZVZECAHOT-UHFFFAOYSA-N 0 0 225.332 3.210 50 30 BGEARN N#Cc1ccc(CCc2ccccc2O)cc1 ZINC000143448310 368393646 /nfs/dbraw/zinc/39/36/46/368393646.db2.gz VBZBGQGJZUDOGQ-UHFFFAOYSA-N 0 0 223.275 3.049 50 30 BGEARN C=C(C)[C@@H]1CC(=O)[C@]2(C)CCC(=O)[C@H](C)[C@@H]2C1 ZINC000143958495 345914224 /nfs/dbraw/zinc/91/42/24/345914224.db2.gz HVISOQISZZXNEZ-OXJKWZBOSA-N 0 0 234.339 3.163 50 30 BGEARN N#Cc1sccc1-c1ccc(C=O)cc1 ZINC000145129996 541511528 /nfs/dbraw/zinc/51/15/28/541511528.db2.gz RTVJVFXBDKPRBQ-UHFFFAOYSA-N 0 0 213.261 3.099 50 30 BGEARN O=C1c2ccccc2O/C1=C\c1cccc(O)c1 ZINC000147542807 368413750 /nfs/dbraw/zinc/41/37/50/368413750.db2.gz UIZTWPYADBXWKN-ZROIWOOFSA-N 0 0 238.242 3.008 50 30 BGEARN N#Cc1c(Cl)cc2c3c(cccc13)COC2 ZINC000148076379 345228558 /nfs/dbraw/zinc/22/85/58/345228558.db2.gz UJVAQUDGEPHMKW-UHFFFAOYSA-N 0 0 229.666 3.395 50 30 BGEARN N#CCc1c(Cl)cccc1Br ZINC000148768333 181046770 /nfs/dbraw/zinc/04/67/70/181046770.db2.gz KEEAMGRPGIYUKK-UHFFFAOYSA-N 0 0 230.492 3.169 50 30 BGEARN CCn1ncc(/C=C/C(=O)c2cccs2)c1C ZINC000149882947 172251617 /nfs/dbraw/zinc/25/16/17/172251617.db2.gz RUYZPMPDFKUGCH-VOTSOKGWSA-N 0 0 246.335 3.169 50 30 BGEARN C#Cc1cccc(OCCc2ccccc2)c1 ZINC000149957889 347573520 /nfs/dbraw/zinc/57/35/20/347573520.db2.gz AARTXYGCFPVWAA-UHFFFAOYSA-N 0 0 222.287 3.289 50 30 BGEARN CCn1nccc1/C=C1/CCCC(C)(C)C1=O ZINC000152670355 172257870 /nfs/dbraw/zinc/25/78/70/172257870.db2.gz NCMYQWOVRMCQIF-KHPPLWFESA-N 0 0 232.327 3.066 50 30 BGEARN C[C@H](OC(=O)c1ccc(C#N)[nH]1)C1CCCCC1 ZINC000153425417 538590397 /nfs/dbraw/zinc/59/03/97/538590397.db2.gz AVZRVDOGBZSAHB-JTQLQIEISA-N 0 0 246.310 3.012 50 30 BGEARN C[C@@H](OC(=O)c1ccc(C#N)[nH]1)C1CCCCC1 ZINC000153425523 538588634 /nfs/dbraw/zinc/58/86/34/538588634.db2.gz AVZRVDOGBZSAHB-SNVBAGLBSA-N 0 0 246.310 3.012 50 30 BGEARN CC[C@@H](CC#N)NC(=O)Nc1ccc(C)cc1C ZINC000155392713 170811080 /nfs/dbraw/zinc/81/10/80/170811080.db2.gz OREDYXPOASZAFL-LBPRGKRZSA-N 0 0 245.326 3.117 50 30 BGEARN CC[C@H](CC#N)NC(=O)Nc1ccc(C)cc1C ZINC000155392818 171418145 /nfs/dbraw/zinc/41/81/45/171418145.db2.gz OREDYXPOASZAFL-GFCCVEGCSA-N 0 0 245.326 3.117 50 30 BGEARN C=CCCCSC1=N[C@H](C)CS1 ZINC000155439393 166246023 /nfs/dbraw/zinc/24/60/23/166246023.db2.gz DDLSFUZNOXXPMN-MRVPVSSYSA-N 0 0 201.360 3.177 50 30 BGEARN C=CCCCSC1=N[C@@H](C)CS1 ZINC000155439508 166245087 /nfs/dbraw/zinc/24/50/87/166245087.db2.gz DDLSFUZNOXXPMN-QMMMGPOBSA-N 0 0 201.360 3.177 50 30 BGEARN C=C(C)CNC(=O)Nc1ccc2[nH]c(C)cc2c1 ZINC000157331204 387785487 /nfs/dbraw/zinc/78/54/87/387785487.db2.gz QSNMFQUJAQRSSK-UHFFFAOYSA-N 0 0 243.310 3.174 50 30 BGEARN CSc1cc(Br)ccc1C#N ZINC000162968793 525923815 /nfs/dbraw/zinc/92/38/15/525923815.db2.gz OQHGMAKAPBUZKK-UHFFFAOYSA-N 0 0 228.114 3.043 50 30 BGEARN CCCOc1ccc2[nH]cc(CC#N)c2c1 ZINC000163194744 343206190 /nfs/dbraw/zinc/20/61/90/343206190.db2.gz RLZXDTGKUKBHMJ-UHFFFAOYSA-N 0 0 214.268 3.023 50 30 BGEARN C[Si](C)(C)C#Cc1ccc2ncccc2c1 ZINC000169746781 188078897 /nfs/dbraw/zinc/07/88/97/188078897.db2.gz HPUIGADZNDDKMJ-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1cccc2cccnc12 ZINC000169746782 188251986 /nfs/dbraw/zinc/25/19/86/188251986.db2.gz XVZWHRINBPKZJS-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1nccc2ccccc12 ZINC000169746785 187227401 /nfs/dbraw/zinc/22/74/01/187227401.db2.gz UCIUBLLCEWITIZ-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1cc2ccccc2cn1 ZINC000169746786 387817644 /nfs/dbraw/zinc/81/76/44/387817644.db2.gz DCTOSPSCGVALNI-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1cncc2ccccc12 ZINC000169746787 491066351 /nfs/dbraw/zinc/06/63/51/491066351.db2.gz DVMVOTDOLFSKHL-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1cccc2cnccc12 ZINC000169746788 491066353 /nfs/dbraw/zinc/06/63/53/491066353.db2.gz QBRQSYFPTCJJEV-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1ccc2cnccc2c1 ZINC000169746789 187390383 /nfs/dbraw/zinc/39/03/83/187390383.db2.gz UCOHUADOYDRLLK-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1ccc2ccncc2c1 ZINC000169746790 188251719 /nfs/dbraw/zinc/25/17/19/188251719.db2.gz RUHASTVPYFVVHL-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1cccc2ncccc12 ZINC000169746791 188251594 /nfs/dbraw/zinc/25/15/94/188251594.db2.gz FVMKOWJUHVDUQS-UHFFFAOYSA-N 0 0 225.367 3.464 50 30 BGEARN C[Si](C)(C)C#Cc1cc(F)cc(F)c1 ZINC000169746858 491066365 /nfs/dbraw/zinc/06/63/65/491066365.db2.gz SJTKBXIQLYSMRR-UHFFFAOYSA-N 0 0 210.299 3.194 50 30 BGEARN CC(C)[Si](C#CC=O)(C(C)C)C(C)C ZINC000169747535 387818301 /nfs/dbraw/zinc/81/83/01/387818301.db2.gz NXSXGYIMJNXQGE-UHFFFAOYSA-N 0 0 210.393 3.407 50 30 BGEARN C=CCc1cnc2cc([Si](C)(C)C)oc2c1 ZINC000169794242 491066325 /nfs/dbraw/zinc/06/63/25/491066325.db2.gz KSIXFIRSSFJEIB-UHFFFAOYSA-N 0 0 231.371 3.102 50 30 BGEARN C=C1CC2(C1)CCN(C(=O)OC(C)(C)C)CC2 ZINC000169804404 188078353 /nfs/dbraw/zinc/07/83/53/188078353.db2.gz KMRROMGNLAWBLG-UHFFFAOYSA-N 0 0 237.343 3.354 50 30 BGEARN CC[Si](C#Cc1ccccn1)(CC)CC ZINC000169804569 398030956 /nfs/dbraw/zinc/03/09/56/398030956.db2.gz DADXFODAYKUYPJ-UHFFFAOYSA-N 0 0 217.388 3.481 50 30 BGEARN C=C([C@H](O)[C@H]1CC=CCC1)[Si](C)(C)C ZINC000169828216 188252020 /nfs/dbraw/zinc/25/20/20/188252020.db2.gz SPDHOHKXTFWTGG-RYUDHWBXSA-N 0 0 210.393 3.137 50 30 BGEARN C=C([C@@H](O)[C@H]1CC=CCC1)[Si](C)(C)C ZINC000169828218 583852815 /nfs/dbraw/zinc/85/28/15/583852815.db2.gz SPDHOHKXTFWTGG-NWDGAFQWSA-N 0 0 210.393 3.137 50 30 BGEARN C=C([C@H](O)[C@@H]1CC=CCC1)[Si](C)(C)C ZINC000169828221 583852795 /nfs/dbraw/zinc/85/27/95/583852795.db2.gz SPDHOHKXTFWTGG-NEPJUHHUSA-N 0 0 210.393 3.137 50 30 BGEARN C=C([C@@H](O)[C@@H]1CC=CCC1)[Si](C)(C)C ZINC000169828223 583852800 /nfs/dbraw/zinc/85/28/00/583852800.db2.gz SPDHOHKXTFWTGG-VXGBXAGGSA-N 0 0 210.393 3.137 50 30 BGEARN C[Si](C)(C)C#CC[C@H](O)C1CCCCC1 ZINC000169828394 491061745 /nfs/dbraw/zinc/06/17/45/491061745.db2.gz LITPQCLWUBJBNR-ZDUSSCGKSA-N 0 0 224.420 3.199 50 30 BGEARN C[Si](C)(C)C#CC[C@@H](O)C1CCCCC1 ZINC000169828396 487548157 /nfs/dbraw/zinc/54/81/57/487548157.db2.gz LITPQCLWUBJBNR-CYBMUJFWSA-N 0 0 224.420 3.199 50 30 BGEARN C=CCCC[C@H](C(=O)OC)[Si](C)(C)C ZINC000169831362 345525030 /nfs/dbraw/zinc/52/50/30/345525030.db2.gz DJVZCEBGEVQEJI-SNVBAGLBSA-N 0 0 214.381 3.224 50 30 BGEARN C=CCCC[C@@H](C(=O)OC)[Si](C)(C)C ZINC000169831365 398320940 /nfs/dbraw/zinc/32/09/40/398320940.db2.gz DJVZCEBGEVQEJI-JTQLQIEISA-N 0 0 214.381 3.224 50 30 BGEARN C=C[C@@H]([C@]1(C=O)CCCCC1=O)[Si](C)(C)C ZINC000169831939 398320932 /nfs/dbraw/zinc/32/09/32/398320932.db2.gz MVZWZBRMGVICIO-STQMWFEESA-N 0 0 238.403 3.209 50 30 BGEARN C=C[C@H]([C@]1(C=O)CCCCC1=O)[Si](C)(C)C ZINC000169831942 398320950 /nfs/dbraw/zinc/32/09/50/398320950.db2.gz MVZWZBRMGVICIO-OLZOCXBDSA-N 0 0 238.403 3.209 50 30 BGEARN C=C[C@@H]([C@@]1(C=O)CCCCC1=O)[Si](C)(C)C ZINC000169831943 398320946 /nfs/dbraw/zinc/32/09/46/398320946.db2.gz MVZWZBRMGVICIO-QWHCGFSZSA-N 0 0 238.403 3.209 50 30 BGEARN C=C[C@H]([C@@]1(C=O)CCCCC1=O)[Si](C)(C)C ZINC000169831946 398320929 /nfs/dbraw/zinc/32/09/29/398320929.db2.gz MVZWZBRMGVICIO-CHWSQXEVSA-N 0 0 238.403 3.209 50 30 BGEARN C[Si](C)(C)C#Cc1ccc2c(c1)CCC2 ZINC000169984839 188252037 /nfs/dbraw/zinc/25/20/37/188252037.db2.gz WTMAPKFZBYXACU-UHFFFAOYSA-N 0 0 214.384 3.404 50 30 BGEARN CCc1ccc(C#C[Si](C)(C)C)cc1 ZINC000170157400 188079321 /nfs/dbraw/zinc/07/93/21/188079321.db2.gz NADBKXSXWBPNBB-UHFFFAOYSA-N 0 0 202.373 3.478 50 30 BGEARN C[Si](C)(C)C#Cc1ccc(F)cc1F ZINC000170157405 490146998 /nfs/dbraw/zinc/14/69/98/490146998.db2.gz SWLZYZRQYWWIJU-UHFFFAOYSA-N 0 0 210.299 3.194 50 30 BGEARN CC#CCCCC(=O)Nc1cccc(OCC)c1 ZINC000170596794 192024173 /nfs/dbraw/zinc/02/41/73/192024173.db2.gz QFUTUVKTUPFLCV-UHFFFAOYSA-N 0 0 245.322 3.217 50 30 BGEARN N#Cc1cccc2c(-c3ccccc3)n[nH]c21 ZINC000170622775 187475796 /nfs/dbraw/zinc/47/57/96/187475796.db2.gz VDVZYCCRRPSFCU-UHFFFAOYSA-N 0 0 219.247 3.102 50 30 BGEARN CN(CCCC(C)(C)C#N)c1cccc(O)c1 ZINC000170649196 363554159 /nfs/dbraw/zinc/55/41/59/363554159.db2.gz VPXGCGLBYCOSEV-UHFFFAOYSA-N 0 0 232.327 3.158 50 30 BGEARN CCS[C@@H]1CC[C@H](Nc2ccc(C#N)nc2)C1 ZINC000170654175 388682864 /nfs/dbraw/zinc/68/28/64/388682864.db2.gz QOMANHGANSGLNQ-GXFFZTMASA-N 0 0 247.367 3.039 50 30 BGEARN CCS[C@H]1CC[C@H](Nc2ccc(C#N)nc2)C1 ZINC000170654177 170653027 /nfs/dbraw/zinc/65/30/27/170653027.db2.gz QOMANHGANSGLNQ-GWCFXTLKSA-N 0 0 247.367 3.039 50 30 BGEARN CCS[C@@H]1CC[C@@H](Nc2ccc(C#N)nc2)C1 ZINC000170654178 388683283 /nfs/dbraw/zinc/68/32/83/388683283.db2.gz QOMANHGANSGLNQ-ZWNOBZJWSA-N 0 0 247.367 3.039 50 30 BGEARN CCS[C@H]1CC[C@@H](Nc2ccc(C#N)nc2)C1 ZINC000170654180 388683692 /nfs/dbraw/zinc/68/36/92/388683692.db2.gz QOMANHGANSGLNQ-MFKMUULPSA-N 0 0 247.367 3.039 50 30 BGEARN Cc1ccc(C#N)cc1OC(=O)OC(C)(C)C ZINC000170663219 178367909 /nfs/dbraw/zinc/36/79/09/178367909.db2.gz BXALAGBFGPIKNN-UHFFFAOYSA-N 0 0 233.267 3.181 50 30 BGEARN C=C(Cl)CSc1nnc(C2CC2)s1 ZINC000173950353 187390337 /nfs/dbraw/zinc/39/03/37/187390337.db2.gz NOXYSPZMOAXMOU-UHFFFAOYSA-N 0 0 232.761 3.260 50 30 BGEARN CCn1nccc1/C=C1\CCCC(C)(C)C1=O ZINC000178879718 635752217 /nfs/dbraw/zinc/75/22/17/635752217.db2.gz NCMYQWOVRMCQIF-ZHACJKMWSA-N 0 0 232.327 3.066 50 30 BGEARN C=CCCC(=O)Nc1cc(C(F)(F)F)ccn1 ZINC000180582038 384664722 /nfs/dbraw/zinc/66/47/22/384664722.db2.gz HWULQWVQOUACJE-UHFFFAOYSA-N 0 0 244.216 3.005 50 30 BGEARN C=C(C)C[C@H](C)C(=O)Nc1ccc(C(C)=O)cc1 ZINC000184855356 353722063 /nfs/dbraw/zinc/72/20/63/353722063.db2.gz JCTPTGSAYSXIIA-NSHDSACASA-N 0 0 245.322 3.430 50 30 BGEARN C=C(C)C[C@@H](C)C(=O)Nc1ccc(C(C)=O)cc1 ZINC000184855374 347181170 /nfs/dbraw/zinc/18/11/70/347181170.db2.gz JCTPTGSAYSXIIA-LLVKDONJSA-N 0 0 245.322 3.430 50 30 BGEARN C[C@@H](CC#N)N1CCC(c2ccsc2)CC1 ZINC000186509920 524338325 /nfs/dbraw/zinc/33/83/25/524338325.db2.gz YNMSJTJKGBFYLM-NSHDSACASA-N 0 0 234.368 3.230 50 30 BGEARN C[C@H](CC#N)N1CCC(c2ccsc2)CC1 ZINC000186509939 526218602 /nfs/dbraw/zinc/21/86/02/526218602.db2.gz YNMSJTJKGBFYLM-LLVKDONJSA-N 0 0 234.368 3.230 50 30 BGEARN Cc1ncn(Cc2ccc(Cl)cc2C#N)c1C ZINC000186648056 398327016 /nfs/dbraw/zinc/32/70/16/398327016.db2.gz FMSUSURZMSLJEE-UHFFFAOYSA-N 0 0 245.713 3.073 50 30 BGEARN CC(C)c1ccc(C[S@@](=O)CCCC#N)cc1 ZINC000187072448 519836432 /nfs/dbraw/zinc/83/64/32/519836432.db2.gz CSTLOKPHKXFGNG-KRWDZBQOSA-N 0 0 249.379 3.362 50 30 BGEARN CC(C)c1ccc(C[S@](=O)CCCC#N)cc1 ZINC000187072465 519836489 /nfs/dbraw/zinc/83/64/89/519836489.db2.gz CSTLOKPHKXFGNG-QGZVFWFLSA-N 0 0 249.379 3.362 50 30 BGEARN C=C(Cl)COc1ccsc1C(C)=O ZINC000188057784 384806725 /nfs/dbraw/zinc/80/67/25/384806725.db2.gz YHNOMISFBWZWBH-UHFFFAOYSA-N 0 0 216.689 3.082 50 30 BGEARN Cc1coc(SCc2ccc(F)c(C#N)c2)n1 ZINC000188383320 384943337 /nfs/dbraw/zinc/94/33/37/384943337.db2.gz KRVSAJJUUUGAHP-UHFFFAOYSA-N 0 0 248.282 3.286 50 30 BGEARN COc1ccc(CSCC#N)cc1Cl ZINC000188668426 524123429 /nfs/dbraw/zinc/12/34/29/524123429.db2.gz AJXHCNKAOYXKPN-UHFFFAOYSA-N 0 0 227.716 3.105 50 30 BGEARN Cc1occc1[S@@](=O)CCCC(C)(C)C#N ZINC000189638274 385236167 /nfs/dbraw/zinc/23/61/67/385236167.db2.gz XLKASWOPJXSCSM-INIZCTEOSA-N 0 0 239.340 3.026 50 30 BGEARN Cc1occc1[S@](=O)CCCC(C)(C)C#N ZINC000189638295 385236554 /nfs/dbraw/zinc/23/65/54/385236554.db2.gz XLKASWOPJXSCSM-MRXNPFEDSA-N 0 0 239.340 3.026 50 30 BGEARN N#Cc1ccc(OCc2ccccn2)cc1Cl ZINC000190248793 181128350 /nfs/dbraw/zinc/12/83/50/181128350.db2.gz DVOVOJISGUZFEQ-UHFFFAOYSA-N 0 0 244.681 3.186 50 30 BGEARN COCCCCOc1ccc(C#N)c(Cl)c1 ZINC000190275328 188002332 /nfs/dbraw/zinc/00/23/32/188002332.db2.gz CEWYDRQENTWTDT-UHFFFAOYSA-N 0 0 239.702 3.017 50 30 BGEARN COc1ccc(CSCCCC#N)cc1F ZINC000190874723 175114008 /nfs/dbraw/zinc/11/40/08/175114008.db2.gz FMXMMUJDSMRUTK-UHFFFAOYSA-N 0 0 239.315 3.371 50 30 BGEARN N#CCCCSCc1cc(-c2ccco2)on1 ZINC000190932173 526447103 /nfs/dbraw/zinc/44/71/03/526447103.db2.gz RBBRCBMTQKIBFL-UHFFFAOYSA-N 0 0 248.307 3.472 50 30 BGEARN CC(=O)Nc1cccc(CSCCCC#N)c1 ZINC000190933057 387041053 /nfs/dbraw/zinc/04/10/53/387041053.db2.gz NSKKKUFWCQVPRH-UHFFFAOYSA-N 0 0 248.351 3.182 50 30 BGEARN CC1=CCC[C@@H](C)[C@H]1CN(CCC#N)CCC#N ZINC000191110050 168101538 /nfs/dbraw/zinc/10/15/38/168101538.db2.gz BSAPOTUEHQZDQS-CABCVRRESA-N 0 0 245.370 3.108 50 30 BGEARN CC1=CCC[C@H](C)[C@H]1CN(CCC#N)CCC#N ZINC000191110063 168102927 /nfs/dbraw/zinc/10/29/27/168102927.db2.gz BSAPOTUEHQZDQS-GJZGRUSLSA-N 0 0 245.370 3.108 50 30 BGEARN CC1=CCC[C@@H](C)[C@@H]1CN(CCC#N)CCC#N ZINC000191110078 168101329 /nfs/dbraw/zinc/10/13/29/168101329.db2.gz BSAPOTUEHQZDQS-HUUCEWRRSA-N 0 0 245.370 3.108 50 30 BGEARN CC1=CCC[C@H](C)[C@@H]1CN(CCC#N)CCC#N ZINC000191110092 168101945 /nfs/dbraw/zinc/10/19/45/168101945.db2.gz BSAPOTUEHQZDQS-LSDHHAIUSA-N 0 0 245.370 3.108 50 30 BGEARN COc1cccc(OC)c1SCCCC#N ZINC000191291638 175282933 /nfs/dbraw/zinc/28/29/33/175282933.db2.gz RAFBWDJPUPDGBQ-UHFFFAOYSA-N 0 0 237.324 3.100 50 30 BGEARN N#Cc1ccc(Oc2cnc3ccccc3c2)nc1 ZINC000191861658 387176963 /nfs/dbraw/zinc/17/69/63/387176963.db2.gz PLPICNYKQBMKKU-UHFFFAOYSA-N 0 0 247.257 3.294 50 30 BGEARN CC(C)(CCC#N)CNc1ccc(Cl)cn1 ZINC000191935516 535007207 /nfs/dbraw/zinc/00/72/07/535007207.db2.gz QDSVAKHKNVNGPJ-UHFFFAOYSA-N 0 0 237.734 3.477 50 30 BGEARN C=CC[C@H](C)[C@@H](C)Nc1cccc(CO)c1 ZINC000191944392 188081446 /nfs/dbraw/zinc/08/14/46/188081446.db2.gz SBSKGXDUZZQXAH-NWDGAFQWSA-N 0 0 219.328 3.192 50 30 BGEARN C=CC[C@@H](C)[C@@H](C)Nc1cccc(CO)c1 ZINC000191944400 187741310 /nfs/dbraw/zinc/74/13/10/187741310.db2.gz SBSKGXDUZZQXAH-VXGBXAGGSA-N 0 0 219.328 3.192 50 30 BGEARN C=CC[C@H](C)[C@H](C)Nc1cccc(CO)c1 ZINC000191944406 387245661 /nfs/dbraw/zinc/24/56/61/387245661.db2.gz SBSKGXDUZZQXAH-RYUDHWBXSA-N 0 0 219.328 3.192 50 30 BGEARN C=CC[C@@H](C)[C@H](C)Nc1cccc(CO)c1 ZINC000191944411 205943155 /nfs/dbraw/zinc/94/31/55/205943155.db2.gz SBSKGXDUZZQXAH-NEPJUHHUSA-N 0 0 219.328 3.192 50 30 BGEARN CC(C)(C)OC(=O)Oc1cccc(CC#N)c1 ZINC000192149733 384917218 /nfs/dbraw/zinc/91/72/18/384917218.db2.gz XYQSUHYRYORJID-UHFFFAOYSA-N 0 0 233.267 3.067 50 30 BGEARN C#CCC(C)(C)C(=O)N(C)[C@@H](C)c1ccccc1 ZINC000193029919 166113559 /nfs/dbraw/zinc/11/35/59/166113559.db2.gz LSUMUKVSXVYSAM-ZDUSSCGKSA-N 0 0 243.350 3.256 50 30 BGEARN C#CCC(C)(C)C(=O)N(C)[C@H](C)c1ccccc1 ZINC000193029931 166112793 /nfs/dbraw/zinc/11/27/93/166112793.db2.gz LSUMUKVSXVYSAM-CYBMUJFWSA-N 0 0 243.350 3.256 50 30 BGEARN Cc1ccc(CN2CCC(C#N)CC2)cc1Cl ZINC000193822282 347507428 /nfs/dbraw/zinc/50/74/28/347507428.db2.gz LALMYVQCKBZZIJ-UHFFFAOYSA-N 0 0 248.757 3.384 50 30 BGEARN N#Cc1ccc(N[C@@H]2CCc3ccccc32)cn1 ZINC000195535263 181125802 /nfs/dbraw/zinc/12/58/02/181125802.db2.gz PNEOBNARHSJCON-OAHLLOKOSA-N 0 0 235.290 3.053 50 30 BGEARN N#Cc1ccc(N[C@H]2CCc3ccccc32)cn1 ZINC000195535264 181126190 /nfs/dbraw/zinc/12/61/90/181126190.db2.gz PNEOBNARHSJCON-HNNXBMFYSA-N 0 0 235.290 3.053 50 30 BGEARN CS[C@@H]1CCC[C@@H](Nc2ccc(C#N)nc2)C1 ZINC000195535324 388478155 /nfs/dbraw/zinc/47/81/55/388478155.db2.gz UBNUQBFDKVSMKQ-ZWNOBZJWSA-N 0 0 247.367 3.039 50 30 BGEARN CS[C@H]1CCC[C@@H](Nc2ccc(C#N)nc2)C1 ZINC000195535327 388477925 /nfs/dbraw/zinc/47/79/25/388477925.db2.gz UBNUQBFDKVSMKQ-MFKMUULPSA-N 0 0 247.367 3.039 50 30 BGEARN CS[C@@H]1CCC[C@H](Nc2ccc(C#N)nc2)C1 ZINC000195535329 388478845 /nfs/dbraw/zinc/47/88/45/388478845.db2.gz UBNUQBFDKVSMKQ-GXFFZTMASA-N 0 0 247.367 3.039 50 30 BGEARN CS[C@H]1CCC[C@H](Nc2ccc(C#N)nc2)C1 ZINC000195535330 175567574 /nfs/dbraw/zinc/56/75/74/175567574.db2.gz UBNUQBFDKVSMKQ-GWCFXTLKSA-N 0 0 247.367 3.039 50 30 BGEARN CC[C@@]1(C)CCC[N@H+](C[C@@H](C#N)CCC#N)CC1 ZINC000195536565 171199562 /nfs/dbraw/zinc/19/95/62/171199562.db2.gz MDUQCWOWADQALL-CABCVRRESA-N 0 0 247.386 3.332 50 30 BGEARN C[C@@H]1C[C@@H]1[C@@H](NCC#N)c1ccc(Cl)cc1 ZINC000195550421 388481682 /nfs/dbraw/zinc/48/16/82/388481682.db2.gz RUELVKBUYXOLSS-ICCXJUOJSA-N 0 0 234.730 3.150 50 30 BGEARN C[C@@H]1C[C@H]1[C@@H](NCC#N)c1ccc(Cl)cc1 ZINC000195550424 525500557 /nfs/dbraw/zinc/50/05/57/525500557.db2.gz RUELVKBUYXOLSS-WQAKAFBOSA-N 0 0 234.730 3.150 50 30 BGEARN C=CCC[C@@H](C)Nc1cccc(N(C)C(C)=O)c1 ZINC000195561774 347646686 /nfs/dbraw/zinc/64/66/86/347646686.db2.gz BBTWGONOHULSOM-GFCCVEGCSA-N 0 0 246.354 3.436 50 30 BGEARN C=CCC[C@H](C)Nc1cccc(N(C)C(C)=O)c1 ZINC000195561776 347646742 /nfs/dbraw/zinc/64/67/42/347646742.db2.gz BBTWGONOHULSOM-LBPRGKRZSA-N 0 0 246.354 3.436 50 30 BGEARN CC(C)(CCC#N)CNc1cccc(O)c1 ZINC000195566451 388487019 /nfs/dbraw/zinc/48/70/19/388487019.db2.gz QLOVSQGIECXNRG-UHFFFAOYSA-N 0 0 218.300 3.134 50 30 BGEARN CC[C@@H](C#N)Sc1ccc(OC)c(OC)c1 ZINC000195571506 347647922 /nfs/dbraw/zinc/64/79/22/347647922.db2.gz WGCYMSIQFBSIOY-VIFPVBQESA-N 0 0 237.324 3.098 50 30 BGEARN CC[C@H](C#N)Sc1ccc(OC)c(OC)c1 ZINC000195571507 347648033 /nfs/dbraw/zinc/64/80/33/347648033.db2.gz WGCYMSIQFBSIOY-SECBINFHSA-N 0 0 237.324 3.098 50 30 BGEARN CC1(C)CCC([S@@](=O)CCCC#N)CC1 ZINC000195577272 347648573 /nfs/dbraw/zinc/64/85/73/347648573.db2.gz RFIQCZZRVQAZKK-HNNXBMFYSA-N 0 0 227.373 3.008 50 30 BGEARN CC1(C)CCC([S@](=O)CCCC#N)CC1 ZINC000195577275 347648679 /nfs/dbraw/zinc/64/86/79/347648679.db2.gz RFIQCZZRVQAZKK-OAHLLOKOSA-N 0 0 227.373 3.008 50 30 BGEARN C[Si](C)(C)C1=C[C@@H]2CCCC[C@@H]2C1=O ZINC000195753026 488031380 /nfs/dbraw/zinc/03/13/80/488031380.db2.gz CWBXDKVNKLNNKW-UWVGGRQHSA-N 0 0 208.377 3.179 50 30 BGEARN C[Si](C)(C)C1=C[C@H]2CCCC[C@@H]2C1=O ZINC000195753028 488031230 /nfs/dbraw/zinc/03/12/30/488031230.db2.gz CWBXDKVNKLNNKW-ZJUUUORDSA-N 0 0 208.377 3.179 50 30 BGEARN C[Si](C)(C)C1=C[C@@H]2CCCC[C@H]2C1=O ZINC000195753029 488031574 /nfs/dbraw/zinc/03/15/74/488031574.db2.gz CWBXDKVNKLNNKW-VHSXEESVSA-N 0 0 208.377 3.179 50 30 BGEARN C[Si](C)(C)C1=C[C@H]2CCCC[C@H]2C1=O ZINC000195753031 188584967 /nfs/dbraw/zinc/58/49/67/188584967.db2.gz CWBXDKVNKLNNKW-NXEZZACHSA-N 0 0 208.377 3.179 50 30 BGEARN FC(F)(F)c1ccc(C#CBr)cc1 ZINC000196277929 397909884 /nfs/dbraw/zinc/90/98/84/397909884.db2.gz FQCMLRXZSBFXQH-UHFFFAOYSA-N 0 0 249.029 3.409 50 30 BGEARN CSC(=N)Nc1ccc(Cl)cc1Cl ZINC000196383664 644413415 /nfs/dbraw/zinc/41/34/15/644413415.db2.gz SUDVSUVETKVIPR-UHFFFAOYSA-N 0 0 235.139 3.303 50 30 BGEARN N#Cc1c2ccccc2nn1-c1ccc(F)cc1 ZINC000196585140 490214160 /nfs/dbraw/zinc/21/41/60/490214160.db2.gz GJPUUJDSGWIXMI-UHFFFAOYSA-N 0 0 237.237 3.036 50 30 BGEARN Cc1ccccc1-n1nc2ccccc2c1C#N ZINC000196585155 398271998 /nfs/dbraw/zinc/27/19/98/398271998.db2.gz DNWSGIWVURKQJG-UHFFFAOYSA-N 0 0 233.274 3.206 50 30 BGEARN C(=N/c1nc2ccccc2[nH]1)\c1ccccc1 ZINC000197656365 711921241 /nfs/dbraw/zinc/92/12/41/711921241.db2.gz RUBUUMJLKCSOAX-XNTDXEJSSA-N 0 0 221.263 3.314 50 30 BGEARN C[Si](C)(C)C#Cc1c[nH]c2ccccc12 ZINC000204679367 541389747 /nfs/dbraw/zinc/38/97/47/541389747.db2.gz YSYLFGLCCVYDNH-UHFFFAOYSA-N 0 0 213.356 3.397 50 30 BGEARN N#Cc1ccc(/C=C\c2ccsc2)nc1 ZINC000207363075 188007187 /nfs/dbraw/zinc/00/71/87/188007187.db2.gz UOZMCQCJNMCRDO-IWQZZHSRSA-N 0 0 212.277 3.185 50 30 BGEARN N#Cc1ccc(OC/C=C\c2ccccc2)nc1 ZINC000207623168 350654329 /nfs/dbraw/zinc/65/43/29/350654329.db2.gz OFXRUXUYCIUOAG-DAXSKMNVSA-N 0 0 236.274 3.045 50 30 BGEARN CCOC1=N/C(=C/c2ccccc2C)C(=O)S1 ZINC000210971429 350885634 /nfs/dbraw/zinc/88/56/34/350885634.db2.gz NFYNDTDYRMXEHW-DHZHZOJOSA-N 0 0 247.319 3.002 50 30 BGEARN C/C=C\C(=O)N1C(C)=Cc2ccccc2[C@H]1C#N ZINC000210991415 350930547 /nfs/dbraw/zinc/93/05/47/350930547.db2.gz JEAMBLQHGGXDPU-JHAQOBCDSA-N 0 0 238.290 3.030 50 30 BGEARN C/C=C\C(=O)N1C(C)=Cc2ccccc2[C@@H]1C#N ZINC000210991446 350930678 /nfs/dbraw/zinc/93/06/78/350930678.db2.gz JEAMBLQHGGXDPU-XSHSDMCLSA-N 0 0 238.290 3.030 50 30 BGEARN Cc1ccc(/C=C2/C(=O)C(C)(C)OC2(C)C)o1 ZINC000211063540 351027330 /nfs/dbraw/zinc/02/73/30/351027330.db2.gz ZPIVKOKCVOLHGG-FLIBITNWSA-N 0 0 234.295 3.128 50 30 BGEARN O=C(/C=C\c1ccsc1)c1cccnc1 ZINC000212538762 641650087 /nfs/dbraw/zinc/65/00/87/641650087.db2.gz VLZKMLJXVJDPBY-ARJAWSKDSA-N 0 0 215.277 3.039 50 30 BGEARN C=CCSc1cc(C)c(Br)cn1 ZINC000215963416 386939607 /nfs/dbraw/zinc/93/96/07/386939607.db2.gz XBHCZUPCYIDJND-UHFFFAOYSA-N 0 0 244.157 3.431 50 30 BGEARN C=CCSc1ncc(C)cc1Br ZINC000215963558 166429082 /nfs/dbraw/zinc/42/90/82/166429082.db2.gz SBARZAOSAQDUSH-UHFFFAOYSA-N 0 0 244.157 3.431 50 30 BGEARN C=CCSc1ncc(Br)cc1C ZINC000215963827 386935961 /nfs/dbraw/zinc/93/59/61/386935961.db2.gz OHXZDTMSMRXNPC-UHFFFAOYSA-N 0 0 244.157 3.431 50 30 BGEARN O=C1C=C2CCCC[C@@H]2[C@@H]2CCCC[C@@H]12 ZINC000216039500 385446013 /nfs/dbraw/zinc/44/60/13/385446013.db2.gz JRMDUKMUBDZKCX-RWMBFGLXSA-N 0 0 204.313 3.492 50 30 BGEARN O=C1C=C2CCCC[C@@H]2[C@H]2CCCC[C@@H]12 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/nfs/dbraw/zinc/86/09/54/345860954.db2.gz VQXXMHQDDMCHGO-UHFFFAOYSA-N 0 0 219.190 3.313 50 30 BGEARN C=C(C)[C@@H]1CC2=CC(=O)CC[C@@]2(C)[C@@H](C#N)C1 ZINC000221295335 358188173 /nfs/dbraw/zinc/18/81/73/358188173.db2.gz NDKLWVHUQFDPGB-UXIGCNINSA-N 0 0 229.323 3.408 50 30 BGEARN C=C(C)[C@@H]1CC2=CC(=O)CC[C@@]2(C)[C@H](C#N)C1 ZINC000221295462 344724528 /nfs/dbraw/zinc/72/45/28/344724528.db2.gz NDKLWVHUQFDPGB-OSAQELSMSA-N 0 0 229.323 3.408 50 30 BGEARN N#CCc1ccc(NC/C=C\c2ccco2)cc1 ZINC000221823274 526484220 /nfs/dbraw/zinc/48/42/20/526484220.db2.gz AXTMGTKFHOEUGU-IWQZZHSRSA-N 0 0 238.290 3.471 50 30 BGEARN COc1ccc(/C=C/C=C\C=C\C(C)=O)cc1 ZINC000222236182 175047424 /nfs/dbraw/zinc/04/74/24/175047424.db2.gz QMLCFYORGOXVOR-MBAZBMQQSA-N 0 0 228.291 3.410 50 30 BGEARN N#Cc1ccc2occ(C(F)(F)F)c2c1 ZINC000224679564 187320356 /nfs/dbraw/zinc/32/03/56/187320356.db2.gz QIFFUZBTMJMKQL-UHFFFAOYSA-N 0 0 211.142 3.323 50 30 BGEARN CCC(CC)(CC)Sc1ccc(C#N)nn1 ZINC000225465846 168318433 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CC1(C#N)CCN(C(=O)C2CCCCCC2)CC1 ZINC000227520187 134382744 /nfs/dbraw/zinc/38/27/44/134382744.db2.gz XPTPUQLUIPJUOG-UHFFFAOYSA-N 0 0 248.370 3.109 50 30 BGEARN CC1=CC[C@@H]2[C@H](CC[C@@H]3C[C@@H](O)CC[C@]32C)C1=O ZINC000229860016 168120755 /nfs/dbraw/zinc/12/07/55/168120755.db2.gz BYZYQYOUMAVMHK-WZYWGQKZSA-N 0 0 248.366 3.099 50 30 BGEARN C=C(C)CC1(CC(=C)C)C(=O)CCCC1=O ZINC000230508657 353504579 /nfs/dbraw/zinc/50/45/79/353504579.db2.gz KYMHCGQHJCTPKZ-UHFFFAOYSA-N 0 0 220.312 3.227 50 30 BGEARN C[C@@H](CNc1ccc(C#N)cc1)c1nccs1 ZINC000230610521 346378317 /nfs/dbraw/zinc/37/83/17/346378317.db2.gz IIJSEMSLHGDDCD-JTQLQIEISA-N 0 0 243.335 3.230 50 30 BGEARN C[C@H](CNc1ccc(C#N)cc1)c1nccs1 ZINC000230610531 346378132 /nfs/dbraw/zinc/37/81/32/346378132.db2.gz IIJSEMSLHGDDCD-SNVBAGLBSA-N 0 0 243.335 3.230 50 30 BGEARN C=CCCn1ccc2c1nc(Cl)nc2Cl ZINC000231433236 353606919 /nfs/dbraw/zinc/60/69/19/353606919.db2.gz GAPQGDPUZOGZGH-UHFFFAOYSA-N 0 0 242.109 3.314 50 30 BGEARN N#Cc1ccc2nc(C(F)(F)F)sc2c1 ZINC000238515432 181133147 /nfs/dbraw/zinc/13/31/47/181133147.db2.gz YJKPNMFSTDCJRV-UHFFFAOYSA-N 0 0 228.198 3.187 50 30 BGEARN N#Cc1cnc(OC2CCCCC2)c(Cl)c1 ZINC000238854415 181163886 /nfs/dbraw/zinc/16/38/86/181163886.db2.gz NNOAZEFQNUHLBV-UHFFFAOYSA-N 0 0 236.702 3.318 50 30 BGEARN CC(C)SCCn1nc(C#N)c2ccccc21 ZINC000240444204 167334039 /nfs/dbraw/zinc/33/40/39/167334039.db2.gz FWOBOJGZSVYSEK-UHFFFAOYSA-N 0 0 245.351 3.050 50 30 BGEARN C=CCCc1ccccc1NC(=O)C(C)C ZINC000241515478 518728432 /nfs/dbraw/zinc/72/84/32/518728432.db2.gz OFRPXAJQWQBQFT-UHFFFAOYSA-N 0 0 217.312 3.400 50 30 BGEARN C=CCCC(=O)N(C)c1ccc(Cl)cc1F ZINC000241961386 518690483 /nfs/dbraw/zinc/69/04/83/518690483.db2.gz USAWKKUQAVMLGL-UHFFFAOYSA-N 0 0 241.693 3.408 50 30 BGEARN C(=NN=Cc1ccsc1)c1ccsc1 ZINC000242495734 518379048 /nfs/dbraw/zinc/37/90/48/518379048.db2.gz GOWRAELJMIBCNE-UHFFFAOYSA-N 0 0 220.322 3.263 50 30 BGEARN CCc1ccc(-n2c(C)cc(C=NO)c2C)cc1 ZINC000244633706 523865662 /nfs/dbraw/zinc/86/56/62/523865662.db2.gz GIEVZJITFCIQSG-UHFFFAOYSA-N 0 0 242.322 3.465 50 30 BGEARN Oc1ccccc1C=Nc1ccc(F)cc1 ZINC000245238928 526369792 /nfs/dbraw/zinc/36/97/92/526369792.db2.gz COFLOZFCNFCJFM-UHFFFAOYSA-N 0 0 215.227 3.282 50 30 BGEARN N#Cc1ccc(N=Cc2ccccc2O)cc1 ZINC000245239764 526648182 /nfs/dbraw/zinc/64/81/82/526648182.db2.gz MCPDIZHVMWCVAM-UHFFFAOYSA-N 0 0 222.247 3.014 50 30 BGEARN CC(CC12CC3CC(CC(C3)C1)C2)=NO ZINC000245284639 520148323 /nfs/dbraw/zinc/14/83/23/520148323.db2.gz SQUGMPZYVBNHMQ-UHFFFAOYSA-N 0 0 207.317 3.443 50 30 BGEARN C(=NC1=NN(c2ccccc2)CC1)c1ccccc1 ZINC000245284706 373249983 /nfs/dbraw/zinc/24/99/83/373249983.db2.gz UDYKAVIZNPTVDK-UHFFFAOYSA-N 0 0 249.317 3.329 50 30 BGEARN CCC(Cl)=NOC(=O)Nc1ccccc1F ZINC000245328244 521649488 /nfs/dbraw/zinc/64/94/88/521649488.db2.gz UOQQZSOLDXMFNG-UHFFFAOYSA-N 0 0 244.653 3.337 50 30 BGEARN CC(Cl)=NOC(=O)N[C@H](C)c1ccccc1 ZINC000245329097 520154217 /nfs/dbraw/zinc/15/42/17/520154217.db2.gz XOIGLRDHUROAOV-MRVPVSSYSA-N 0 0 240.690 3.046 50 30 BGEARN CC(Cl)=NOC(=O)N[C@@H](C)c1ccccc1 ZINC000245329099 520155246 /nfs/dbraw/zinc/15/52/46/520155246.db2.gz XOIGLRDHUROAOV-QMMMGPOBSA-N 0 0 240.690 3.046 50 30 BGEARN C[C@@H]1C[C@@H](Nc2ccc(F)cc2C#N)C[C@H](C)O1 ZINC000245343829 177372344 /nfs/dbraw/zinc/37/23/44/177372344.db2.gz VWKUAMJGPYYNQO-DDFAGTSDSA-N 0 0 248.301 3.065 50 30 BGEARN N#Cc1ccc2c(c1)[C@H]1[C@H]3[C@@H]2[C@H]3[C@H]2CC[C@H]21 ZINC000247661923 181132309 /nfs/dbraw/zinc/13/23/09/181132309.db2.gz UAMXDFMEEJJIGE-JSPKAECFSA-N 0 0 207.276 3.025 50 30 BGEARN C[C@H](CS)[C@H]1CC[C@@H](C)[C@H](S)C1 ZINC000249696541 524608501 /nfs/dbraw/zinc/60/85/01/524608501.db2.gz SUNXFMPZAFGPFW-DOLQZWNJSA-N 0 0 204.404 3.287 50 30 BGEARN C[C@@H](CS)[C@H]1CC[C@@H](C)[C@H](S)C1 ZINC000249696542 524837552 /nfs/dbraw/zinc/83/75/52/524837552.db2.gz SUNXFMPZAFGPFW-XFWSIPNHSA-N 0 0 204.404 3.287 50 30 BGEARN O=[N+]([O-])c1ccc(N=Cc2ccccc2O)cc1 ZINC000250196967 527363809 /nfs/dbraw/zinc/36/38/09/527363809.db2.gz OEJXTWLBSDOISG-UHFFFAOYSA-N 0 0 242.234 3.051 50 30 BGEARN Cc1ccc(COc2ccccc2C=NO)cc1 ZINC000251458252 524630425 /nfs/dbraw/zinc/63/04/25/524630425.db2.gz GFSMCJICWAILQW-UHFFFAOYSA-N 0 0 241.290 3.382 50 30 BGEARN Cc1cc(C=NO)c(C)n1-c1cccc(C)c1 ZINC000252320854 524609111 /nfs/dbraw/zinc/60/91/11/524609111.db2.gz YBPSQTGOFKLHOX-UHFFFAOYSA-N 0 0 228.295 3.211 50 30 BGEARN ON=Cc1cccc(Oc2ccccc2)c1 ZINC000252370117 345870455 /nfs/dbraw/zinc/87/04/55/345870455.db2.gz RBJVECPZAOPMNW-UHFFFAOYSA-N 0 0 213.236 3.287 50 30 BGEARN ON=Cc1ccc(OCc2ccccc2)cc1 ZINC000252394562 527643749 /nfs/dbraw/zinc/64/37/49/527643749.db2.gz SLNVTNZIMUJWQW-UHFFFAOYSA-N 0 0 227.263 3.074 50 30 BGEARN COc1ccc(N=Cc2ccccc2)cc1 ZINC000252426802 524450119 /nfs/dbraw/zinc/45/01/19/524450119.db2.gz LKHMZCUKGPUKEA-UHFFFAOYSA-N 0 0 211.264 3.446 50 30 BGEARN CC(Cl)=NOC(=O)Nc1ccc(C)cc1 ZINC000252430836 520153969 /nfs/dbraw/zinc/15/39/69/520153969.db2.gz NRJKJMFPUGFIKJ-UHFFFAOYSA-N 0 0 226.663 3.116 50 30 BGEARN CC(Cl)=NOC(=O)Nc1cccc(Cl)c1 ZINC000252431042 520154495 /nfs/dbraw/zinc/15/44/95/520154495.db2.gz ZOKHSMRSYFJUPI-UHFFFAOYSA-N 0 0 247.081 3.461 50 30 BGEARN CCC(Cl)=NOC(=O)Nc1ccccc1 ZINC000252431051 521649807 /nfs/dbraw/zinc/64/98/07/521649807.db2.gz ZVYMWMVLSDNEAT-UHFFFAOYSA-N 0 0 226.663 3.197 50 30 BGEARN ON=C1C[C@H](c2ccccc2)c2ccsc21 ZINC000252452754 363262518 /nfs/dbraw/zinc/26/25/18/363262518.db2.gz ABBGZYDQYWORFI-LLVKDONJSA-N 0 0 229.304 3.462 50 30 BGEARN ON=C1C[C@@H](c2ccccc2)c2ccsc21 ZINC000252452755 363262648 /nfs/dbraw/zinc/26/26/48/363262648.db2.gz ABBGZYDQYWORFI-NSHDSACASA-N 0 0 229.304 3.462 50 30 BGEARN COc1ccccc1C=Nc1c(C)noc1C ZINC000252458374 363264421 /nfs/dbraw/zinc/26/44/21/363264421.db2.gz DCQZNVXBYTXUQU-UHFFFAOYSA-N 0 0 230.267 3.051 50 30 BGEARN COc1ccc(C=Nc2c(C)noc2C)cc1 ZINC000252458517 363264650 /nfs/dbraw/zinc/26/46/50/363264650.db2.gz NSMWAMCOPSIZRT-UHFFFAOYSA-N 0 0 230.267 3.051 50 30 BGEARN Cc1noc(C)c1N=Cc1ccc(F)c(F)c1 ZINC000252458588 363264865 /nfs/dbraw/zinc/26/48/65/363264865.db2.gz VKTMCKDQIMSQQX-UHFFFAOYSA-N 0 0 236.221 3.320 50 30 BGEARN COc1cc(C=Nc2ccc(F)cc2)ccc1O ZINC000252460039 363266764 /nfs/dbraw/zinc/26/67/64/363266764.db2.gz BCSOINIYICHNIF-UHFFFAOYSA-N 0 0 245.253 3.291 50 30 BGEARN Cc1ccc(N=Cc2cccc(O)c2O)cc1C ZINC000252460106 363268326 /nfs/dbraw/zinc/26/83/26/363268326.db2.gz BRRRJEDOMQFETE-UHFFFAOYSA-N 0 0 241.290 3.465 50 30 BGEARN CN(C)c1ccc(C=Nc2ccc(O)cc2)cc1 ZINC000252460216 363268658 /nfs/dbraw/zinc/26/86/58/363268658.db2.gz CRCUEIAXNOGFFZ-UHFFFAOYSA-N 0 0 240.306 3.209 50 30 BGEARN Cc1ccc(N=Cc2cccc(O)c2O)cc1F ZINC000252460385 363265779 /nfs/dbraw/zinc/26/57/79/363265779.db2.gz DYLCDUHNMSDRHC-UHFFFAOYSA-N 0 0 245.253 3.296 50 30 BGEARN COC(=O)c1ccc(N=Cc2cccs2)cc1 ZINC000252460568 345520349 /nfs/dbraw/zinc/52/03/49/345520349.db2.gz GJOVIKHZUABMQE-UHFFFAOYSA-N 0 0 245.303 3.285 50 30 BGEARN N#Cc1ccccc1N=Cc1ccccc1O ZINC000252460785 363275958 /nfs/dbraw/zinc/27/59/58/363275958.db2.gz IEWFISGZEVZDRK-UHFFFAOYSA-N 0 0 222.247 3.014 50 30 BGEARN Oc1ccccc1N=Cc1cccs1 ZINC000252460797 363276000 /nfs/dbraw/zinc/27/60/00/363276000.db2.gz IHDRGBZVVCOUIA-UHFFFAOYSA-N 0 0 203.266 3.204 50 30 BGEARN CC(=NNC(=S)Nc1ccccc1)C(C)(C)C ZINC000252460895 345521067 /nfs/dbraw/zinc/52/10/67/345521067.db2.gz IXUKXXAMTHAVKB-UHFFFAOYSA-N 0 0 249.383 3.395 50 30 BGEARN CC(=O)Nc1ccc(N=Cc2cccs2)cc1 ZINC000252461051 363277319 /nfs/dbraw/zinc/27/73/19/363277319.db2.gz KFDIFHMVTBZNHH-UHFFFAOYSA-N 0 0 244.319 3.457 50 30 BGEARN Cc1ccc(C)c(N=Cc2ccc(O)cc2O)c1 ZINC000252461242 363276077 /nfs/dbraw/zinc/27/60/77/363276077.db2.gz LOROYCBQUDSSKI-UHFFFAOYSA-N 0 0 241.290 3.465 50 30 BGEARN N#Cc1ccc(C=Nc2ccccc2O)cc1 ZINC000252461249 363275876 /nfs/dbraw/zinc/27/58/76/363275876.db2.gz LPHXWDWZTUCWNT-UHFFFAOYSA-N 0 0 222.247 3.014 50 30 BGEARN N#Cc1cccc(N=Cc2ccccc2O)c1 ZINC000252461447 363277166 /nfs/dbraw/zinc/27/71/66/363277166.db2.gz MNEKPPWOMPRBIN-UHFFFAOYSA-N 0 0 222.247 3.014 50 30 BGEARN O=[N+]([O-])c1ccc(C=Nc2ccc(O)cc2)s1 ZINC000252461877 527347222 /nfs/dbraw/zinc/34/72/22/527347222.db2.gz NUVFIRPSZPTBBH-UHFFFAOYSA-N 0 0 248.263 3.113 50 30 BGEARN CC(C)CC(=NO)c1cn(C)c2ccccc12 ZINC000252461980 363277210 /nfs/dbraw/zinc/27/72/10/363277210.db2.gz OWQGBCNJLLEPCT-UHFFFAOYSA-N 0 0 230.311 3.403 50 30 BGEARN COc1ccc(C=Nc2cccc(C#N)c2)cc1 ZINC000252462214 363278274 /nfs/dbraw/zinc/27/82/74/363278274.db2.gz QSMLMKHMCNXWTP-UHFFFAOYSA-N 0 0 236.274 3.317 50 30 BGEARN CC(N=Nc1ccccc1[N+](=O)[O-])c1ccco1 ZINC000252462341 345522710 /nfs/dbraw/zinc/52/27/10/345522710.db2.gz RQKMCGSNJIIZGV-UHFFFAOYSA-N 0 0 245.238 3.024 50 30 BGEARN Cc1cccc(N=Cc2cccc(O)c2O)c1 ZINC000252462427 363280102 /nfs/dbraw/zinc/28/01/02/363280102.db2.gz SDUURLFBTNUAMY-UHFFFAOYSA-N 0 0 227.263 3.157 50 30 BGEARN N#Cc1ccccc1N=Cc1ccc(O)cc1 ZINC000252462495 363279890 /nfs/dbraw/zinc/27/98/90/363279890.db2.gz SSAXQQGCLWNPFB-UHFFFAOYSA-N 0 0 222.247 3.014 50 30 BGEARN Cc1ccccc1C=Nc1ccc(O)cc1 ZINC000252462589 363280347 /nfs/dbraw/zinc/28/03/47/363280347.db2.gz UOBLBEDCLBTNGC-UHFFFAOYSA-N 0 0 211.264 3.451 50 30 BGEARN N#Cc1ccccc1N=Cc1ccc(F)cc1 ZINC000252462599 345523173 /nfs/dbraw/zinc/52/31/73/345523173.db2.gz URIXJMQQDKKJKX-UHFFFAOYSA-N 0 0 224.238 3.448 50 30 BGEARN Cc1ccc(C)c(N=Cc2cccc(O)c2O)c1 ZINC000252462675 363281623 /nfs/dbraw/zinc/28/16/23/363281623.db2.gz VHKRLPXBEAQHRH-UHFFFAOYSA-N 0 0 241.290 3.465 50 30 BGEARN COc1ccc(C=Nc2ccccc2)cc1O ZINC000252462776 363280585 /nfs/dbraw/zinc/28/05/85/363280585.db2.gz WEBGNOFPKPMJDB-UHFFFAOYSA-N 0 0 227.263 3.151 50 30 BGEARN N#Cc1ccc(C=Nc2cccc(C#N)c2)cc1 ZINC000252462777 363279966 /nfs/dbraw/zinc/27/99/66/363279966.db2.gz WEBZGRKSDMLPJO-UHFFFAOYSA-N 0 0 231.258 3.181 50 30 BGEARN O=[N+]([O-])c1ccc(C=Nc2ccccc2O)s1 ZINC000252462787 363279845 /nfs/dbraw/zinc/27/98/45/363279845.db2.gz WGJVLYHOLSVWBQ-UHFFFAOYSA-N 0 0 248.263 3.113 50 30 BGEARN Oc1ccc(C=Nc2ccc3[nH]cnc3c2)cc1 ZINC000252462930 363280013 /nfs/dbraw/zinc/28/00/13/363280013.db2.gz XNLAEMABLHILHH-UHFFFAOYSA-N 0 0 237.262 3.019 50 30 BGEARN ON=Cc1cccc(OCc2ccccc2)c1 ZINC000252463088 363281491 /nfs/dbraw/zinc/28/14/91/363281491.db2.gz YUQATBOXIFGNQR-UHFFFAOYSA-N 0 0 227.263 3.074 50 30 BGEARN CCON=C1CCSc2c(F)cccc21 ZINC000252475265 363333833 /nfs/dbraw/zinc/33/38/33/363333833.db2.gz XHGXGGBJZHKEIB-UHFFFAOYSA-N 0 0 225.288 3.062 50 30 BGEARN Cc1csc(N=NCc2ccc(C)cc2)n1 ZINC000252477582 363343396 /nfs/dbraw/zinc/34/33/96/363343396.db2.gz QYFMAUGUKAPNRN-UHFFFAOYSA-N 0 0 231.324 3.206 50 30 BGEARN Cc1csc(N=NCc2ccccc2F)n1 ZINC000252477650 363343653 /nfs/dbraw/zinc/34/36/53/363343653.db2.gz SBXVBHKQBWOSDA-UHFFFAOYSA-N 0 0 235.287 3.037 50 30 BGEARN C=CCCc1ccccc1NC(=O)[C@H]1C[C@@H]1C ZINC000252480705 518728709 /nfs/dbraw/zinc/72/87/09/518728709.db2.gz CDWLYJSILNTGPO-AAEUAGOBSA-N 0 0 229.323 3.400 50 30 BGEARN C=CCCc1ccccc1NC(=O)[C@@H]1C[C@H]1C ZINC000252480706 518727945 /nfs/dbraw/zinc/72/79/45/518727945.db2.gz CDWLYJSILNTGPO-DGCLKSJQSA-N 0 0 229.323 3.400 50 30 BGEARN C=CCCc1ccccc1NC(=O)[C@@H]1C[C@@H]1C ZINC000252480707 518728698 /nfs/dbraw/zinc/72/86/98/518728698.db2.gz CDWLYJSILNTGPO-WCQYABFASA-N 0 0 229.323 3.400 50 30 BGEARN C=CCCc1ccccc1NC(=O)[C@H]1C[C@H]1C ZINC000252480708 518728988 /nfs/dbraw/zinc/72/89/88/518728988.db2.gz CDWLYJSILNTGPO-YPMHNXCESA-N 0 0 229.323 3.400 50 30 BGEARN N#CCCCCSCC(=O)Nc1ccccc1 ZINC000252482756 526444555 /nfs/dbraw/zinc/44/45/55/526444555.db2.gz DNBPPYLZUXGEKL-UHFFFAOYSA-N 0 0 248.351 3.052 50 30 BGEARN C=C[C@@H]1CCCCN1c1cnc2ccccc2n1 ZINC000252487542 519296184 /nfs/dbraw/zinc/29/61/84/519296184.db2.gz HXLKFUWVYPSDHZ-GFCCVEGCSA-N 0 0 239.322 3.175 50 30 BGEARN C=C[C@H]1CCCCN1c1cnc2ccccc2n1 ZINC000252487544 519300506 /nfs/dbraw/zinc/30/05/06/519300506.db2.gz HXLKFUWVYPSDHZ-LBPRGKRZSA-N 0 0 239.322 3.175 50 30 BGEARN C/N=C1/c2ccccc2C(=O)[C@H]1c1ccccc1 ZINC000252488007 518572029 /nfs/dbraw/zinc/57/20/29/518572029.db2.gz IGVZKEITBOSJAI-MBUFOBGISA-N 0 0 235.286 3.086 50 30 BGEARN C/N=C1/c2ccccc2C(=O)[C@@H]1c1ccccc1 ZINC000252488008 518571210 /nfs/dbraw/zinc/57/12/10/518571210.db2.gz IGVZKEITBOSJAI-XEVXXXDWSA-N 0 0 235.286 3.086 50 30 BGEARN COC(=Nc1ccccc1)c1ccccc1 ZINC000252489873 522736960 /nfs/dbraw/zinc/73/69/60/522736960.db2.gz KDKHRAVKGIIQHF-UHFFFAOYSA-N 0 0 211.264 3.411 50 30 BGEARN C#CCCCc1ncc(-c2ccccc2)cn1 ZINC000252492364 518248819 /nfs/dbraw/zinc/24/88/19/518248819.db2.gz MJZGYHNSNSYHKO-UHFFFAOYSA-N 0 0 222.291 3.100 50 30 BGEARN CC(N=Nc1nc2ccccc2[nH]1)C(C)(C)C ZINC000252516604 363532240 /nfs/dbraw/zinc/53/22/40/363532240.db2.gz VARAXLWGKKJTJS-UHFFFAOYSA-N 0 0 230.315 3.397 50 30 BGEARN CC(C)(C)c1cc(N=Cc2ccccc2O)no1 ZINC000252588350 363909745 /nfs/dbraw/zinc/90/97/45/363909745.db2.gz ABAJNCPPJKWNAU-UHFFFAOYSA-N 0 0 244.294 3.428 50 30 BGEARN Oc1ccc(N=CC=Nc2ccc(O)cc2)cc1 ZINC000252590316 363914639 /nfs/dbraw/zinc/91/46/39/363914639.db2.gz ARIIAXPLJDKFOI-UHFFFAOYSA-N 0 0 240.262 3.203 50 30 BGEARN Cc1nc2ccccc2n1N=Cc1ccccc1 ZINC000252590526 363913933 /nfs/dbraw/zinc/91/39/33/363913933.db2.gz ATAPAKSFUICHFL-UHFFFAOYSA-N 0 0 235.290 3.227 50 30 BGEARN CC(=NN=Cc1ccccc1)c1cccc(N)c1 ZINC000252590889 363947120 /nfs/dbraw/zinc/94/71/20/363947120.db2.gz AWQZOOXPDUXGPX-UHFFFAOYSA-N 0 0 237.306 3.112 50 30 BGEARN CC(/C=C\c1cn(C)c2ccccc12)=NO ZINC000252593541 363971962 /nfs/dbraw/zinc/97/19/62/363971962.db2.gz BKSGATFJHBAZIY-VPQXMSSMSA-N 0 0 214.268 3.042 50 30 BGEARN CC(/C=C/c1cn(C)c2ccccc12)=NO ZINC000252593543 363971616 /nfs/dbraw/zinc/97/16/16/363971616.db2.gz BKSGATFJHBAZIY-YYANRIISSA-N 0 0 214.268 3.042 50 30 BGEARN CN(C)c1ccc(N=C(C#N)c2ccccc2)cc1 ZINC000252596058 345542755 /nfs/dbraw/zinc/54/27/55/345542755.db2.gz CGIGSJWVCYXZFH-UHFFFAOYSA-N 0 0 249.317 3.397 50 30 BGEARN CC1(C)CC(=NO)C(C)(C)c2ccccc21 ZINC000252596083 363982753 /nfs/dbraw/zinc/98/27/53/363982753.db2.gz CGWZZIXNNVIPEO-UHFFFAOYSA-N 0 0 217.312 3.476 50 30 BGEARN Cc1cc(C)nc(N=Cc2cccc(Cl)c2)n1 ZINC000252597688 363982438 /nfs/dbraw/zinc/98/24/38/363982438.db2.gz CTJUMEOTJDJDHC-UHFFFAOYSA-N 0 0 245.713 3.497 50 30 BGEARN C(=NN=Cc1ccccc1)c1ccccc1 ZINC000252597930 518379131 /nfs/dbraw/zinc/37/91/31/518379131.db2.gz CWLGEPSKQDNHIO-UHFFFAOYSA-N 0 0 208.264 3.140 50 30 BGEARN C=CC[C@]1(C)C(=O)CC[C@]23COC[C@@H]2CCC[C@H]31 ZINC000252598255 519121023 /nfs/dbraw/zinc/12/10/23/519121023.db2.gz CZAPARWEOUDLGJ-SDADXPQNSA-N 0 0 248.366 3.365 50 30 BGEARN C=CC[C@]1(C)C(=O)CC[C@]23COC[C@H]2CCC[C@@H]31 ZINC000252598256 519121367 /nfs/dbraw/zinc/12/13/67/519121367.db2.gz CZAPARWEOUDLGJ-VDERGJSUSA-N 0 0 248.366 3.365 50 30 BGEARN C=CC[C@]1(C)C(=O)CC[C@]23COC[C@H]2CCC[C@H]31 ZINC000252598257 519121317 /nfs/dbraw/zinc/12/13/17/519121317.db2.gz CZAPARWEOUDLGJ-VRKREXBASA-N 0 0 248.366 3.365 50 30 BGEARN C=CC[C@]1(C)C(=O)CC[C@]23COC[C@@H]2CCC[C@@H]31 ZINC000252598258 519121652 /nfs/dbraw/zinc/12/16/52/519121652.db2.gz CZAPARWEOUDLGJ-XRGAULLZSA-N 0 0 248.366 3.365 50 30 BGEARN CC(=O)c1ccc(N=Cc2ccc(O)cc2)cc1 ZINC000252598747 363983840 /nfs/dbraw/zinc/98/38/40/363983840.db2.gz DDDJQYLRJRJTTP-UHFFFAOYSA-N 0 0 239.274 3.345 50 30 BGEARN CN1CCCCCC1=Nc1cccc([N+](=O)[O-])c1 ZINC000252604857 363990520 /nfs/dbraw/zinc/99/05/20/363990520.db2.gz GEMMJXTXKCIJAL-UHFFFAOYSA-N 0 0 247.298 3.131 50 30 BGEARN Clc1cccc(N=Cc2ccncc2)c1 ZINC000252606887 526980809 /nfs/dbraw/zinc/98/08/09/526980809.db2.gz GXAZQRDIOPIGHU-UHFFFAOYSA-N 0 0 216.671 3.486 50 30 BGEARN Cc1cccc(C)c1N=Cc1ccccn1 ZINC000252608120 524265459 /nfs/dbraw/zinc/26/54/59/524265459.db2.gz HGUJGQNAVSIFMH-UHFFFAOYSA-N 0 0 210.280 3.449 50 30 BGEARN Nc1ccc(N=COc2ccccc2)cc1 ZINC000252614642 364069226 /nfs/dbraw/zinc/06/92/26/364069226.db2.gz JLGIDLATWKDPHI-UHFFFAOYSA-N 0 0 212.252 3.008 50 30 BGEARN Cn1cccc1C=NNc1ccc(Cl)cc1 ZINC000252614953 364069707 /nfs/dbraw/zinc/06/97/07/364069707.db2.gz JOBYQODTKHAYGQ-UHFFFAOYSA-N 0 0 233.702 3.125 50 30 BGEARN C(=Nc1nccs1)c1c[nH]c2ccccc12 ZINC000252615684 364070003 /nfs/dbraw/zinc/07/00/03/364070003.db2.gz JUWMQHRMSUEMGG-UHFFFAOYSA-N 0 0 227.292 3.375 50 30 BGEARN C=C1c2ccccc2CC(=NO)c2ccccc21 ZINC000252616590 364079444 /nfs/dbraw/zinc/07/94/44/364079444.db2.gz KBJSOGOOFXMVPT-UHFFFAOYSA-N 0 0 235.286 3.483 50 30 BGEARN Cc1cc(C)c(-n2cccc2C=NO)c(C)c1 ZINC000252617463 364092615 /nfs/dbraw/zinc/09/26/15/364092615.db2.gz KTGDFCJJAMJJCQ-UHFFFAOYSA-N 0 0 228.295 3.211 50 30 BGEARN CC(/C=C\c1ccc2ccccc2n1)=NO ZINC000252618682 364149415 /nfs/dbraw/zinc/14/94/15/364149415.db2.gz LJSIGPZSCVEUAS-DLYIBFSCSA-N 0 0 212.252 3.098 50 30 BGEARN CC(/C=C/c1ccc2ccccc2n1)=NO ZINC000252618684 364149758 /nfs/dbraw/zinc/14/97/58/364149758.db2.gz LJSIGPZSCVEUAS-RMHCUIICSA-N 0 0 212.252 3.098 50 30 BGEARN CC1(C)CCCc2ccccc2C1=NO ZINC000252621479 364224832 /nfs/dbraw/zinc/22/48/32/364224832.db2.gz MZIVMVCZYWXBPN-UHFFFAOYSA-N 0 0 203.285 3.227 50 30 BGEARN Cc1ccc(O)c(C=Nc2c(C)cccc2O)c1 ZINC000252622923 345560150 /nfs/dbraw/zinc/56/01/50/345560150.db2.gz OFXVNCJKWYLBNQ-UHFFFAOYSA-N 0 0 241.290 3.465 50 30 BGEARN CN(C)C(=Nc1ccccc1C#N)c1ccccc1 ZINC000252623012 358216323 /nfs/dbraw/zinc/21/63/23/358216323.db2.gz OHYAPWPNIARNGC-UHFFFAOYSA-N 0 0 249.317 3.198 50 30 BGEARN CC(=NO)c1sc2nc3ccccc3n2c1C ZINC000252623359 364237261 /nfs/dbraw/zinc/23/72/61/364237261.db2.gz OPFFSJMMXHXUNI-UHFFFAOYSA-N 0 0 245.307 3.056 50 30 BGEARN C(=NN=c1[nH]c2ccccc2[nH]1)c1cccs1 ZINC000252623657 518381617 /nfs/dbraw/zinc/38/16/17/518381617.db2.gz OWKAHRHEDRVZBK-UHFFFAOYSA-N 0 0 242.307 3.070 50 30 aggregator BGEARN CC(=Nc1ccccc1)c1nc2cccnc2[nH]1 ZINC000252623662 364245022 /nfs/dbraw/zinc/24/50/22/364245022.db2.gz OWMXFTYDQKPLQD-UHFFFAOYSA-N 0 0 236.278 3.099 50 30 BGEARN Cc1ccc(NN=Cc2ccccc2O)cc1 ZINC000252624443 364273497 /nfs/dbraw/zinc/27/34/97/364273497.db2.gz POARKCPEOXGHQP-UHFFFAOYSA-N 0 0 226.279 3.147 50 30 BGEARN Cc1oc(N=Cc2ccc(O)cc2)c(C#N)c1C ZINC000252624509 364275899 /nfs/dbraw/zinc/27/58/99/364275899.db2.gz PPFCKDUZQOYSMF-UHFFFAOYSA-N 0 0 240.262 3.224 50 30 BGEARN O=[N+]([O-])c1ccc(/C=C/C=Nc2nccs2)o1 ZINC000252626582 345557459 /nfs/dbraw/zinc/55/74/59/345557459.db2.gz RBRZFSUQMQUVQV-NNKDLDAJSA-N 0 0 249.251 3.060 50 30 BGEARN O=[N+]([O-])c1ccc(/C=C\C=Nc2nccs2)o1 ZINC000252626583 364342500 /nfs/dbraw/zinc/34/25/00/364342500.db2.gz RBRZFSUQMQUVQV-QEXYBXAASA-N 0 0 249.251 3.060 50 30 BGEARN CC(CC1=NC(C)(C)Cc2ccccc21)=NO ZINC000252626614 364342230 /nfs/dbraw/zinc/34/22/30/364342230.db2.gz RCCJRICOIOITRZ-UHFFFAOYSA-N 0 0 230.311 3.051 50 30 BGEARN Cc1ccc(N=Cc2cc(C)ccc2O)c(O)c1 ZINC000252626717 345557323 /nfs/dbraw/zinc/55/73/23/345557323.db2.gz REHYITXRWOYWLQ-UHFFFAOYSA-N 0 0 241.290 3.465 50 30 BGEARN CC(C)c1ccc2[nH]c3c(c2c1)CCCC3=NN ZINC000252626724 364343520 /nfs/dbraw/zinc/34/35/20/364343520.db2.gz REMFXVGILXOHEB-UHFFFAOYSA-N 0 0 241.338 3.290 50 30 BGEARN ON=C1CCCC/C1=C/c1ccccc1 ZINC000252627543 345558211 /nfs/dbraw/zinc/55/82/11/345558211.db2.gz RWOLAHHEUZXIJZ-RSYCUFRYSA-N 0 0 201.269 3.474 50 30 BGEARN ON=C1CCCC/C1=C\c1ccccc1 ZINC000252627544 345558066 /nfs/dbraw/zinc/55/80/66/345558066.db2.gz RWOLAHHEUZXIJZ-ZCVYNEGYSA-N 0 0 201.269 3.474 50 30 BGEARN ON=C1CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000252627985 364363175 /nfs/dbraw/zinc/36/31/75/364363175.db2.gz SFQBXMSMBXJAMG-UHFFFAOYSA-N 0 0 234.686 3.336 50 30 BGEARN O=[N+]([O-])c1ccc(C=Nc2ccc(F)cc2)cc1 ZINC000252629390 364382169 /nfs/dbraw/zinc/38/21/69/364382169.db2.gz UEWFWADWOAOYFA-UHFFFAOYSA-N 0 0 244.225 3.485 50 30 BGEARN Cc1cc(N=Cc2cc(Cl)ccc2O)no1 ZINC000252629803 364385777 /nfs/dbraw/zinc/38/57/77/364385777.db2.gz UOBWJNQHWHRQTA-UHFFFAOYSA-N 0 0 236.658 3.093 50 30 BGEARN Cc1csc(N=Cc2ccc([N+](=O)[O-])cc2)n1 ZINC000252630012 364389652 /nfs/dbraw/zinc/38/96/52/364389652.db2.gz USLUAHPXKJTFST-UHFFFAOYSA-N 0 0 247.279 3.110 50 30 BGEARN Cc1ccc(O)c(C=Nc2cc(C)ccc2O)c1 ZINC000252630048 364389509 /nfs/dbraw/zinc/38/95/09/364389509.db2.gz UTHLVLSLNAURQL-UHFFFAOYSA-N 0 0 241.290 3.465 50 30 BGEARN CSC(=NC#N)Sc1ccccc1F ZINC000252630311 525286054 /nfs/dbraw/zinc/28/60/54/525286054.db2.gz UZDCJCTYNVROHE-UHFFFAOYSA-N 0 0 226.301 3.118 50 30 BGEARN CC(=NNc1ccccc1)c1ccccc1O ZINC000252632058 364521332 /nfs/dbraw/zinc/52/13/32/364521332.db2.gz VPJDCAQEVSDRFN-UHFFFAOYSA-N 0 0 226.279 3.228 50 30 BGEARN Oc1ccccc1C=NNc1ccc(Cl)cc1 ZINC000252633725 364623129 /nfs/dbraw/zinc/62/31/29/364623129.db2.gz WGALJUGSRQATOD-UHFFFAOYSA-N 0 0 246.697 3.492 50 30 BGEARN Oc1ccc(Cl)cc1C=Nc1nccs1 ZINC000252633831 364624141 /nfs/dbraw/zinc/62/41/41/364624141.db2.gz WGZVLJUHCOVVHI-UHFFFAOYSA-N 0 0 238.699 3.253 50 30 BGEARN Cc1ccc(CN=Nc2nc(C)c(C)s2)o1 ZINC000252633945 364625139 /nfs/dbraw/zinc/62/51/39/364625139.db2.gz WINZMSRXPFXJIJ-UHFFFAOYSA-N 0 0 235.312 3.107 50 30 BGEARN CC(=NC1=NCCS1)c1ccc(C)c(C)c1 ZINC000252634789 364638986 /nfs/dbraw/zinc/63/89/86/364638986.db2.gz WQRWZTWHEPKMOV-UHFFFAOYSA-N 0 0 232.352 3.215 50 30 BGEARN C(=NN=Cc1cccs1)c1cccs1 ZINC000252637675 345564996 /nfs/dbraw/zinc/56/49/96/345564996.db2.gz XVTPWYOBMHEEBR-UHFFFAOYSA-N 0 0 220.322 3.263 50 30 BGEARN Clc1ccccc1NN=Cc1ccncc1 ZINC000252642036 364719878 /nfs/dbraw/zinc/71/98/78/364719878.db2.gz ZIUIGUFENZGXIQ-UHFFFAOYSA-N 0 0 231.686 3.181 50 30 BGEARN Oc1ccc(N=CC#Cc2ccccc2)cc1 ZINC000252642335 364721669 /nfs/dbraw/zinc/72/16/69/364721669.db2.gz ZLDGOYNAYFRAKX-UHFFFAOYSA-N 0 0 221.259 3.146 50 30 BGEARN CN1CCCCCC1=Nc1ccc([N+](=O)[O-])cc1 ZINC000252642340 523791179 /nfs/dbraw/zinc/79/11/79/523791179.db2.gz ZLDXEZPDAVABEJ-UHFFFAOYSA-N 0 0 247.298 3.131 50 30 BGEARN Cc1ccccc1N=Cc1cccc(O)c1O ZINC000252642925 345570090 /nfs/dbraw/zinc/57/00/90/345570090.db2.gz ZRCVEOZTIDPZGR-UHFFFAOYSA-N 0 0 227.263 3.157 50 30 BGEARN C(=NN=c1[nH]c2ccccc2o1)c1cccs1 ZINC000252677908 366152273 /nfs/dbraw/zinc/15/22/73/366152273.db2.gz AVYGEHSDTYPMQI-UHFFFAOYSA-N 0 0 243.291 3.335 50 30 BGEARN CCC=CN=Nc1nc2ccccc2s1 ZINC000252678892 366246358 /nfs/dbraw/zinc/24/63/58/366246358.db2.gz HFYUQMQBDOCOMO-SYFVKHAHSA-N 0 0 217.297 3.270 50 30 BGEARN C(/C=C/c1ccco1)=Nn1cnc2ccccc21 ZINC000252679260 366244727 /nfs/dbraw/zinc/24/47/27/366244727.db2.gz KADOUBPDHNFHQQ-WLKZSJHPSA-N 0 0 237.262 3.177 50 30 BGEARN C#C[C@@]1(OC(C)=O)CC[C@@H](c2ccccc2)CC1 ZINC000253387590 518352339 /nfs/dbraw/zinc/35/23/39/518352339.db2.gz OPSNEDOUCBPSCH-WKILWMFISA-N 0 0 242.318 3.279 50 30 BGEARN N#Cc1cc(N(C#N)CCCCCF)ccc1F ZINC000253415897 181089014 /nfs/dbraw/zinc/08/90/14/181089014.db2.gz UONXTNCDSKIPDD-UHFFFAOYSA-N 0 0 249.264 3.125 50 30 BGEARN CCc1cc(Oc2ccccc2C#N)nc(C)n1 ZINC000253423806 388592562 /nfs/dbraw/zinc/59/25/62/388592562.db2.gz FFHKHJUGYDBWLN-UHFFFAOYSA-N 0 0 239.278 3.011 50 30 BGEARN N#Cc1cccnc1/C=C/c1cc(F)ccc1F ZINC000253425965 181150796 /nfs/dbraw/zinc/15/07/96/181150796.db2.gz KHWMZSROUCOUJX-ZZXKWVIFSA-N 0 0 242.228 3.402 50 30 BGEARN COc1ccc(C=Nc2ccc(O)cc2)cc1 ZINC000253529455 384544002 /nfs/dbraw/zinc/54/40/02/384544002.db2.gz YONXPYGTYHMKDH-UHFFFAOYSA-N 0 0 227.263 3.151 50 30 BGEARN COc1ccc(N=Cc2ccccc2O)cc1 ZINC000253618205 524450956 /nfs/dbraw/zinc/45/09/56/524450956.db2.gz CLPLWYCYULVJFH-UHFFFAOYSA-N 0 0 227.263 3.151 50 30 BGEARN Cc1ccc(N=Cc2ccccc2O)cc1 ZINC000253618231 524989632 /nfs/dbraw/zinc/98/96/32/524989632.db2.gz LXHFZWNBMULGIO-UHFFFAOYSA-N 0 0 211.264 3.451 50 30 BGEARN O=[N+]([O-])c1cccc(N=Cc2ccccc2)c1 ZINC000254133983 527391506 /nfs/dbraw/zinc/39/15/06/527391506.db2.gz HFGFPUPROHHWFT-UHFFFAOYSA-N 0 0 226.235 3.345 50 30 BGEARN C(=NN=c1ccc2ccccc2[nH]1)c1ccccn1 ZINC000254136345 518381283 /nfs/dbraw/zinc/38/12/83/518381283.db2.gz RQKUHYQNHJJIFO-UHFFFAOYSA-N 0 0 248.289 3.076 50 30 BGEARN CCON=Cc1c[nH]c2c1cccc2CC ZINC000254288831 398293052 /nfs/dbraw/zinc/29/30/52/398293052.db2.gz PBCLXZVDRSXUNH-UHFFFAOYSA-N 0 0 216.284 3.101 50 30 BGEARN CC1(C)CC(=O)C=C(Nc2ccccc2N)C1 ZINC000254292509 388634513 /nfs/dbraw/zinc/63/45/13/388634513.db2.gz AANXSCWPPUMZKG-UHFFFAOYSA-N 0 0 230.311 3.121 50 30 BGEARN Fc1ccc(NN=Cc2cccc(F)c2)cc1 ZINC000254295681 635723133 /nfs/dbraw/zinc/72/31/33/635723133.db2.gz CHSMIBXFYAEGRQ-UHFFFAOYSA-N 0 0 232.233 3.411 50 30 BGEARN Cc1cccc(N=Cc2ccc3c(c2)OCO3)c1 ZINC000254304533 524569727 /nfs/dbraw/zinc/56/97/27/524569727.db2.gz HXARNHXSXDBVCE-UHFFFAOYSA-N 0 0 239.274 3.474 50 30 BGEARN Fc1ccc(N=Cc2ccco2)cc1F ZINC000254306259 388639409 /nfs/dbraw/zinc/63/94/09/388639409.db2.gz HAZSUNNEVUXXIJ-UHFFFAOYSA-N 0 0 207.179 3.308 50 30 BGEARN CC(C)(C)NN=Cc1c(O)ccc2ccccc21 ZINC000254306693 388639307 /nfs/dbraw/zinc/63/93/07/388639307.db2.gz AXEKRFVZIIHWSR-UHFFFAOYSA-N 0 0 242.322 3.267 50 30 BGEARN Clc1ccc(C=NNC2=NCCCCC2)cc1 ZINC000254308746 388639421 /nfs/dbraw/zinc/63/94/21/388639421.db2.gz MINGBNXXDAPWFQ-UHFFFAOYSA-N 0 0 249.745 3.236 50 30 BGEARN ON=C(c1ccccc1)c1nccc2ccccc21 ZINC000254315890 398303353 /nfs/dbraw/zinc/30/33/53/398303353.db2.gz DFSDPCZRFZIRHR-UHFFFAOYSA-N 0 0 248.285 3.461 50 30 BGEARN CC1C=C(N=Nc2nc3ccccc3[nH]2)CC1 ZINC000254319808 388660673 /nfs/dbraw/zinc/66/06/73/388660673.db2.gz PMBZEYGCQFJKBM-UHFFFAOYSA-N 0 0 226.283 3.071 50 30 BGEARN O=[N+]([O-])c1cccc(N=Cc2ccc(F)cc2)c1 ZINC000254344443 384548587 /nfs/dbraw/zinc/54/85/87/384548587.db2.gz OIBODIYAECWOGN-UHFFFAOYSA-N 0 0 244.225 3.485 50 30 BGEARN Cc1cccc(N=Cc2ccccc2O)c1 ZINC000254372465 387343701 /nfs/dbraw/zinc/34/37/01/387343701.db2.gz YVRWJZWKCHZBQU-UHFFFAOYSA-N 0 0 211.264 3.451 50 30 BGEARN Clc1ccccc1C=NNC1=NCCCCC1 ZINC000254384433 388733152 /nfs/dbraw/zinc/73/31/52/388733152.db2.gz VWDZYWLHXSGHIY-UHFFFAOYSA-N 0 0 249.745 3.236 50 30 BGEARN CC(=NN=C(C)c1ccco1)c1ccco1 ZINC000254393998 519351496 /nfs/dbraw/zinc/35/14/96/519351496.db2.gz UVHCOVHHXPIWFF-UHFFFAOYSA-N 0 0 216.240 3.106 50 30 BGEARN CC1C=C(N=Nc2nncc3ccccc32)CC1 ZINC000254404041 388742631 /nfs/dbraw/zinc/74/26/31/388742631.db2.gz QMABNKBSABFQEF-UHFFFAOYSA-N 0 0 238.294 3.138 50 30 BGEARN CC(C)(C)NN=Cc1cccc(OC(F)F)c1 ZINC000254405768 388744805 /nfs/dbraw/zinc/74/48/05/388744805.db2.gz IVEVZOFOBFQDJG-UHFFFAOYSA-N 0 0 242.269 3.010 50 30 BGEARN N=C(NN=C/C=C\c1ccccc1)c1ccccc1 ZINC000254408243 526828574 /nfs/dbraw/zinc/82/85/74/526828574.db2.gz XGBVETYOKDVGAW-OIAJVEJOSA-N 0 0 249.317 3.301 50 30 BGEARN N=C(NN=C/C=C/c1ccccc1)c1ccccc1 ZINC000254408245 526828469 /nfs/dbraw/zinc/82/84/69/526828469.db2.gz XGBVETYOKDVGAW-XKBVOMFJSA-N 0 0 249.317 3.301 50 30 BGEARN Oc1ccc2ccccc2c1C=Nc1ncccn1 ZINC000254442008 642723648 /nfs/dbraw/zinc/72/36/48/642723648.db2.gz QPIQQOASISHHEZ-UHFFFAOYSA-N 0 0 249.273 3.086 50 30 BGEARN Fc1ccc(N=Cc2ccco2)c(F)c1F ZINC000254444913 388755147 /nfs/dbraw/zinc/75/51/47/388755147.db2.gz MNOKEMSBUBMSRJ-UHFFFAOYSA-N 0 0 225.169 3.448 50 30 BGEARN CC(=NN1[C@H](C)CCC[C@H]1C)c1ccco1 ZINC000254447789 398315667 /nfs/dbraw/zinc/31/56/67/398315667.db2.gz VXOYNTQVRYFIFF-GHMZBOCLSA-N 0 0 220.316 3.267 50 30 BGEARN CC(=NN1[C@H](C)CCC[C@@H]1C)c1ccco1 ZINC000254447797 398315504 /nfs/dbraw/zinc/31/55/04/398315504.db2.gz VXOYNTQVRYFIFF-PHIMTYICSA-N 0 0 220.316 3.267 50 30 BGEARN CC(=NN1[C@@H](C)CCC[C@@H]1C)c1ccco1 ZINC000254447798 398315643 /nfs/dbraw/zinc/31/56/43/398315643.db2.gz VXOYNTQVRYFIFF-QWRGUYRKSA-N 0 0 220.316 3.267 50 30 BGEARN N#Cc1ccc(CON=Cc2ccccc2)cc1 ZINC000254448521 398316136 /nfs/dbraw/zinc/31/61/36/398316136.db2.gz IGMHUEZBYRTJAB-UHFFFAOYSA-N 0 0 236.274 3.109 50 30 BGEARN O=[N+]([O-])c1cccc(N=Cc2ccccc2O)c1 ZINC000254483652 387344754 /nfs/dbraw/zinc/34/47/54/387344754.db2.gz LEPWMCBGSMIEGT-UHFFFAOYSA-N 0 0 242.234 3.051 50 30 BGEARN CCN(CC)C(C)=NC(=S)Nc1ccccc1 ZINC000254488187 642726322 /nfs/dbraw/zinc/72/63/22/642726322.db2.gz HTBQSWLPWJFGNP-UHFFFAOYSA-N 0 0 249.383 3.144 50 30 BGEARN CC(=O)Nc1ccc(N=Cc2ccccc2)cc1 ZINC000254501944 635724640 /nfs/dbraw/zinc/72/46/40/635724640.db2.gz ZVEHRCANNFQBHX-UHFFFAOYSA-N 0 0 238.290 3.396 50 30 BGEARN Nc1ccc(Cl)cc1C(=NO)c1ccccc1 ZINC000254508210 527486399 /nfs/dbraw/zinc/48/63/99/527486399.db2.gz GCAVNCINXJNLED-UHFFFAOYSA-N 0 0 246.697 3.149 50 30 BGEARN C[C@H]1CCC[C@H](C)N1N=Cc1ccccc1F ZINC000254511106 388813838 /nfs/dbraw/zinc/81/38/38/388813838.db2.gz SCHYLABKZRPYEQ-RYUDHWBXSA-N 0 0 234.318 3.423 50 30 BGEARN C[C@@H]1CCC[C@H](C)N1N=Cc1ccccc1F ZINC000254511108 388813798 /nfs/dbraw/zinc/81/37/98/388813798.db2.gz SCHYLABKZRPYEQ-TXEJJXNPSA-N 0 0 234.318 3.423 50 30 BGEARN C[C@@H]1CCC[C@@H](C)N1N=Cc1ccccc1F ZINC000254511110 388813672 /nfs/dbraw/zinc/81/36/72/388813672.db2.gz SCHYLABKZRPYEQ-VXGBXAGGSA-N 0 0 234.318 3.423 50 30 BGEARN CCCN1CCSC1=Nc1ccccc1F ZINC000254520266 642442047 /nfs/dbraw/zinc/44/20/47/642442047.db2.gz CRPCUXZCKZDBQJ-UHFFFAOYSA-N 0 0 238.331 3.272 50 30 BGEARN Cc1ccc(N=Cc2ccc(O)cc2)cc1 ZINC000254550341 524989297 /nfs/dbraw/zinc/98/92/97/524989297.db2.gz LXUWDLKAQOFUGU-UHFFFAOYSA-N 0 0 211.264 3.451 50 30 BGEARN O=[N+]([O-])c1ccc(N=Cc2ccc(F)cc2)cc1 ZINC000254566948 384555910 /nfs/dbraw/zinc/55/59/10/384555910.db2.gz PSZBLFDDXLQCSR-UHFFFAOYSA-N 0 0 244.225 3.485 50 30 BGEARN CN(C)c1ccc(C=Nc2ccccc2O)cc1 ZINC000254569016 388667487 /nfs/dbraw/zinc/66/74/87/388667487.db2.gz GJZBNSJPZKCNPU-UHFFFAOYSA-N 0 0 240.306 3.209 50 30 BGEARN CC[C@@H](C)C(C)N=Nc1nc2ccccc2[nH]1 ZINC000254573214 398319523 /nfs/dbraw/zinc/31/95/23/398319523.db2.gz QDONMAVBGIUAJF-SECBINFHSA-N 0 0 230.315 3.397 50 30 BGEARN CC[C@H](C)C(C)N=Nc1nc2ccccc2[nH]1 ZINC000254573215 398319592 /nfs/dbraw/zinc/31/95/92/398319592.db2.gz QDONMAVBGIUAJF-VIFPVBQESA-N 0 0 230.315 3.397 50 30 BGEARN Fc1ccc(N=Cc2cccnc2)cc1F ZINC000254608545 388847375 /nfs/dbraw/zinc/84/73/75/388847375.db2.gz QPRKLLOBORVPPM-UHFFFAOYSA-N 0 0 218.206 3.110 50 30 BGEARN COc1ccc(O)c(C=Nc2ccccc2)c1 ZINC000254624662 388347453 /nfs/dbraw/zinc/34/74/53/388347453.db2.gz OZUBFLPYRPJKQL-UHFFFAOYSA-N 0 0 227.263 3.151 50 30 BGEARN COc1ccc(N=Cc2ccc(C#N)cc2)cc1 ZINC000254628431 524450658 /nfs/dbraw/zinc/45/06/58/524450658.db2.gz ASVSTYQWCPHCFY-UHFFFAOYSA-N 0 0 236.274 3.317 50 30 BGEARN CC[C@H](C)ON=C(C)c1ccc(NC(C)=O)cc1 ZINC000254703873 388351474 /nfs/dbraw/zinc/35/14/74/388351474.db2.gz UXWUQFQKPJVBMD-JTQLQIEISA-N 0 0 248.326 3.184 50 30 BGEARN CC[C@@H](C)ON=C(C)c1ccc(NC(C)=O)cc1 ZINC000254703874 388351304 /nfs/dbraw/zinc/35/13/04/388351304.db2.gz UXWUQFQKPJVBMD-SNVBAGLBSA-N 0 0 248.326 3.184 50 30 BGEARN CCN1CCS/C1=C\C=Nc1ccccc1 ZINC000254704926 521709392 /nfs/dbraw/zinc/70/93/92/521709392.db2.gz ZZNHMAPPYVSADI-IWFLNBKMSA-N 0 0 232.352 3.299 50 30 BGEARN Cc1ccc(N=Cc2ccc3c(c2)OCO3)cc1 ZINC000254706357 524990467 /nfs/dbraw/zinc/99/04/67/524990467.db2.gz QXQWZMAEJYCEIG-UHFFFAOYSA-N 0 0 239.274 3.474 50 30 BGEARN CC(=O)Nc1ccc(N=Cc2ccc(C)o2)cc1 ZINC000254733803 388354331 /nfs/dbraw/zinc/35/43/31/388354331.db2.gz FIJZBJOVESATID-UHFFFAOYSA-N 0 0 242.278 3.297 50 30 BGEARN Oc1ccc(Cl)cc1N=Cc1ccco1 ZINC000254735502 388354476 /nfs/dbraw/zinc/35/44/76/388354476.db2.gz ICJISLWERMRRBT-UHFFFAOYSA-N 0 0 221.643 3.389 50 30 BGEARN Fc1ccc(N=Cc2ccc[nH]2)c(F)c1F ZINC000254739486 388355579 /nfs/dbraw/zinc/35/55/79/388355579.db2.gz IUQQKQUTLVODRD-UHFFFAOYSA-N 0 0 224.185 3.183 50 30 BGEARN COc1cccc(C=Nc2ccc(C)cc2)c1O ZINC000254739594 345711589 /nfs/dbraw/zinc/71/15/89/345711589.db2.gz OYEREWRJWMPHMA-UHFFFAOYSA-N 0 0 241.290 3.460 50 30 BGEARN O=[N+]([O-])c1ccc(N=Cc2ccccc2)cc1 ZINC000254746200 527363587 /nfs/dbraw/zinc/36/35/87/527363587.db2.gz NYJOAZXGKLCRSV-UHFFFAOYSA-N 0 0 226.235 3.345 50 30 BGEARN CC(=NN1[C@@H](C)CCC[C@@H]1C)c1ccccc1O ZINC000254750201 388355897 /nfs/dbraw/zinc/35/58/97/388355897.db2.gz ZGMIGNCBBQMJEL-RYUDHWBXSA-N 0 0 246.354 3.379 50 30 BGEARN CC(=NN1[C@H](C)CCC[C@@H]1C)c1ccccc1O ZINC000254750203 388356410 /nfs/dbraw/zinc/35/64/10/388356410.db2.gz ZGMIGNCBBQMJEL-TXEJJXNPSA-N 0 0 246.354 3.379 50 30 BGEARN CC(=NN1[C@H](C)CCC[C@H]1C)c1ccccc1O ZINC000254750205 388356582 /nfs/dbraw/zinc/35/65/82/388356582.db2.gz ZGMIGNCBBQMJEL-VXGBXAGGSA-N 0 0 246.354 3.379 50 30 BGEARN CCC(CC)CN=Nc1nc2ccccc2[nH]1 ZINC000254750516 388356601 /nfs/dbraw/zinc/35/66/01/388356601.db2.gz RJBNWYSGKICRPW-UHFFFAOYSA-N 0 0 230.315 3.397 50 30 BGEARN CC(=O)CC(C)=Nc1ccc(Cl)cc1 ZINC000254756868 519385742 /nfs/dbraw/zinc/38/57/42/519385742.db2.gz LMEYYSMPSGVHFH-UHFFFAOYSA-N 0 0 209.676 3.412 50 30 BGEARN CC(C)c1ccccc1N=C1SCCN1C ZINC000254765972 388360415 /nfs/dbraw/zinc/36/04/15/388360415.db2.gz OGXCBVAYRRENCP-UHFFFAOYSA-N 0 0 234.368 3.476 50 30 BGEARN CCC=CN=Nc1nc2ccccc2s1 ZINC000254818106 384983677 /nfs/dbraw/zinc/98/36/77/384983677.db2.gz HFYUQMQBDOCOMO-ULOZDEBXSA-N 0 0 217.297 3.270 50 30 BGEARN Fc1ccc(N=Cc2ccncc2)cc1F ZINC000254818739 388369700 /nfs/dbraw/zinc/36/97/00/388369700.db2.gz FVWUURDQYAQUEV-UHFFFAOYSA-N 0 0 218.206 3.110 50 30 BGEARN C(=NN=c1[nH]c2ccccc2s1)c1ccc[nH]1 ZINC000254820277 388369558 /nfs/dbraw/zinc/36/95/58/388369558.db2.gz VZCRATLWIWTGCW-UHFFFAOYSA-N 0 0 242.307 3.070 50 30 BGEARN O=[N+]([O-])c1ccccc1C=Nc1ccccc1 ZINC000254822293 527398166 /nfs/dbraw/zinc/39/81/66/527398166.db2.gz BBAZSPGQKPGVIJ-UHFFFAOYSA-N 0 0 226.235 3.345 50 30 BGEARN Cc1ccccc1N=Cc1ccc2c(c1)OCO2 ZINC000254825009 525226895 /nfs/dbraw/zinc/22/68/95/525226895.db2.gz VWZPXXBBFSLBEW-UHFFFAOYSA-N 0 0 239.274 3.474 50 30 BGEARN O=[N+]([O-])c1cccc(C=Nc2ccc(F)cc2)c1 ZINC000254826112 384557543 /nfs/dbraw/zinc/55/75/43/384557543.db2.gz VEQIRTJULHMQCM-UHFFFAOYSA-N 0 0 244.225 3.485 50 30 BGEARN CC(=NN)c1ccc(Cl)c(Cl)c1Cl ZINC000254828082 398321067 /nfs/dbraw/zinc/32/10/67/398321067.db2.gz FMYFBBTUNZDKAU-UHFFFAOYSA-N 0 0 237.517 3.330 50 30 BGEARN O=[N+]([O-])c1ccc(C=Nc2ccccc2F)o1 ZINC000254837532 642746262 /nfs/dbraw/zinc/74/62/62/642746262.db2.gz DGTIGXASVHXYQY-UHFFFAOYSA-N 0 0 234.186 3.078 50 30 BGEARN Oc1ccccc1N=Cc1ccc(F)cc1 ZINC000254848330 526375546 /nfs/dbraw/zinc/37/55/46/526375546.db2.gz IUPUQXNVHRUSEI-UHFFFAOYSA-N 0 0 215.227 3.282 50 30 BGEARN Cc1ccc(C=NN2[C@H](C)CCC[C@H]2C)o1 ZINC000254852760 388379995 /nfs/dbraw/zinc/37/99/95/388379995.db2.gz NBOJWRVMWPCIJS-GHMZBOCLSA-N 0 0 220.316 3.185 50 30 BGEARN Cc1ccc(C=NN2[C@H](C)CCC[C@@H]2C)o1 ZINC000254852764 388379698 /nfs/dbraw/zinc/37/96/98/388379698.db2.gz NBOJWRVMWPCIJS-PHIMTYICSA-N 0 0 220.316 3.185 50 30 BGEARN Cc1ccc(C=NN2[C@@H](C)CCC[C@@H]2C)o1 ZINC000254852766 388379779 /nfs/dbraw/zinc/37/97/79/388379779.db2.gz NBOJWRVMWPCIJS-QWRGUYRKSA-N 0 0 220.316 3.185 50 30 BGEARN CC1=Nc2ccccc2C1=[NH+][N-]c1cccnc1 ZINC000254869787 635727372 /nfs/dbraw/zinc/72/73/72/635727372.db2.gz KGBPGBJVEKETGZ-UHFFFAOYSA-N 0 0 236.278 3.004 50 30 BGEARN C[C@@H]1CCC[C@H](C)N1N=Cc1ccc(C#N)cc1 ZINC000254882892 398327845 /nfs/dbraw/zinc/32/78/45/398327845.db2.gz CCMPVXYHVNGRRM-BETUJISGSA-N 0 0 241.338 3.155 50 30 BGEARN C[C@@H]1CCC[C@@H](C)N1N=Cc1ccc(C#N)cc1 ZINC000254882895 398327790 /nfs/dbraw/zinc/32/77/90/398327790.db2.gz CCMPVXYHVNGRRM-CHWSQXEVSA-N 0 0 241.338 3.155 50 30 BGEARN C[C@H]1CCC[C@H](C)N1N=Cc1ccc(C#N)cc1 ZINC000254882897 398327820 /nfs/dbraw/zinc/32/78/20/398327820.db2.gz CCMPVXYHVNGRRM-STQMWFEESA-N 0 0 241.338 3.155 50 30 BGEARN Cc1ccc2nc(Cl)c(C=NO)cc2c1 ZINC000254895857 411189234 /nfs/dbraw/zinc/18/92/34/411189234.db2.gz DTWNSUSFVYDJPO-UHFFFAOYSA-N 0 0 220.659 3.005 50 30 BGEARN Fc1cccc(F)c1N=Cc1cccnc1 ZINC000254904513 398328310 /nfs/dbraw/zinc/32/83/10/398328310.db2.gz FDXUDWYSKAXYLR-UHFFFAOYSA-N 0 0 218.206 3.110 50 30 BGEARN O=C(/C=C\c1ccccc1[N+](=O)[O-])c1ccco1 ZINC000255693365 632697078 /nfs/dbraw/zinc/69/70/78/632697078.db2.gz LHCJQBDIYIYLGP-FPLPWBNLSA-N 0 0 243.218 3.084 50 30 BGEARN CC1=CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@@]32C)C1=O ZINC000257345581 520873775 /nfs/dbraw/zinc/87/37/75/520873775.db2.gz BYZYQYOUMAVMHK-SSZWKKLZSA-N 0 0 248.366 3.099 50 30 BGEARN CC1=CC[C@@H]2[C@H](CC[C@@H]3C[C@H](O)CC[C@]32C)C1=O ZINC000257345582 520873861 /nfs/dbraw/zinc/87/38/61/520873861.db2.gz BYZYQYOUMAVMHK-XYFZXANASA-N 0 0 248.366 3.099 50 30 BGEARN ON=C1CC2(CCCCC2)c2ccccc21 ZINC000257355868 527643432 /nfs/dbraw/zinc/64/34/32/527643432.db2.gz DCTAYJPSZBROIW-UHFFFAOYSA-N 0 0 215.296 3.471 50 30 BGEARN C=C[C@]1(O)C[C@]23CC=CC[C@]12CCCC3 ZINC000257358946 187571675 /nfs/dbraw/zinc/57/16/75/187571675.db2.gz XMGYJXQEJIJHSW-MCIONIFRSA-N 0 0 204.313 3.204 50 30 BGEARN C=C[C@]1(O)C[C@@]23CC=CC[C@]12CCCC3 ZINC000257358947 187912819 /nfs/dbraw/zinc/91/28/19/187912819.db2.gz XMGYJXQEJIJHSW-MJBXVCDLSA-N 0 0 204.313 3.204 50 30 BGEARN ON=C1CC2(CCCC2)c2ccc(F)cc21 ZINC000257358994 527643085 /nfs/dbraw/zinc/64/30/85/527643085.db2.gz XUVLQKWPGKYZCN-UHFFFAOYSA-N 0 0 219.259 3.220 50 30 BGEARN Cc1nc(C)c(C)c(Oc2ccc(C#N)cc2)n1 ZINC000257687756 135139390 /nfs/dbraw/zinc/13/93/90/135139390.db2.gz KUZMNVJIKZRCAN-UHFFFAOYSA-N 0 0 239.278 3.066 50 30 BGEARN N#CC1(c2ccc(F)c(O)c2)CCCCC1 ZINC000260107472 135106035 /nfs/dbraw/zinc/10/60/35/135106035.db2.gz NMYAAAXJUXRHFS-UHFFFAOYSA-N 0 0 219.259 3.257 50 30 BGEARN C[C@H](NC(=O)OC(C)(C)C)c1cccc(C#N)c1 ZINC000261206975 343077621 /nfs/dbraw/zinc/07/76/21/343077621.db2.gz FYNADWYYWOQWAG-JTQLQIEISA-N 0 0 246.310 3.144 50 30 BGEARN C[C@@H](NC(=O)OC(C)(C)C)c1cccc(C#N)c1 ZINC000261206977 343077606 /nfs/dbraw/zinc/07/76/06/343077606.db2.gz FYNADWYYWOQWAG-SNVBAGLBSA-N 0 0 246.310 3.144 50 30 BGEARN Cc1nc(C#N)ccc1-c1cc(F)cc(F)c1 ZINC000261361106 371058183 /nfs/dbraw/zinc/05/81/83/371058183.db2.gz JWXYZBGVEQMRNR-UHFFFAOYSA-N 0 0 230.217 3.207 50 30 BGEARN C=C(C)[C@@H]1C[C@@H]2CC(=O)CC[C@]2(C)[C@@H](C#N)C1 ZINC000261491214 191329825 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/nfs/dbraw/zinc/11/21/03/538112103.db2.gz BYRYLUJBFLUAET-TZMCWYRMSA-N 0 0 215.296 3.122 50 30 BGEARN N#C[C@@H]1OC12CCC(c1ccccc1)CC2 ZINC000309433992 538023456 /nfs/dbraw/zinc/02/34/56/538023456.db2.gz GUDDBKPFQZZBJP-MOKVOYLWSA-N 0 0 213.280 3.005 50 30 BGEARN N#C[C@H]1OC12CCC(c1ccccc1)CC2 ZINC000309433993 538113574 /nfs/dbraw/zinc/11/35/74/538113574.db2.gz GUDDBKPFQZZBJP-ROKHWSDSSA-N 0 0 213.280 3.005 50 30 BGEARN CCC[C@@H](C#N)N(C)C(=O)c1ccc(CC)cc1 ZINC000328589921 520572665 /nfs/dbraw/zinc/57/26/65/520572665.db2.gz RRGRYAKCRRBQAI-AWEZNQCLSA-N 0 0 244.338 3.013 50 30 BGEARN CCC[C@H](C#N)N(C)C(=O)c1ccc(CC)cc1 ZINC000328589922 520968077 /nfs/dbraw/zinc/96/80/77/520968077.db2.gz RRGRYAKCRRBQAI-CQSZACIVSA-N 0 0 244.338 3.013 50 30 BGEARN CC(C)(CCNC(=O)[C@@H]1CCCOC1)C1CC1 ZINC000328593364 519202149 /nfs/dbraw/zinc/20/21/49/519202149.db2.gz FWQBAAYLQSAZBH-LLVKDONJSA-N 0 0 239.359 3.196 50 30 BGEARN CC(C)(CCNC(=O)[C@H]1CCCOC1)C1CC1 ZINC000328593365 519202547 /nfs/dbraw/zinc/20/25/47/519202547.db2.gz FWQBAAYLQSAZBH-NSHDSACASA-N 0 0 239.359 3.196 50 30 BGEARN C=CC(=O)N[C@H](C)c1cccc(N2CCCC2)c1 ZINC000328594480 518656365 /nfs/dbraw/zinc/65/63/65/518656365.db2.gz MWRIRNAUYSGHRK-GFCCVEGCSA-N 0 0 244.338 3.490 50 30 BGEARN C=CC(=O)N[C@@H](C)c1cccc(N2CCCC2)c1 ZINC000328594481 518655581 /nfs/dbraw/zinc/65/55/81/518655581.db2.gz MWRIRNAUYSGHRK-LBPRGKRZSA-N 0 0 244.338 3.490 50 30 BGEARN C=CC(=O)NCc1cc(C(CC)CC)no1 ZINC000328594546 518656186 /nfs/dbraw/zinc/65/61/86/518656186.db2.gz SLEDHHBONSNQIH-UHFFFAOYSA-N 0 0 222.288 3.221 50 30 BGEARN C=CC(=O)N[C@H](c1ncc(C)s1)C1CC1 ZINC000328594563 518655515 /nfs/dbraw/zinc/65/55/15/518655515.db2.gz UXCOXYSUYYKMEQ-JTQLQIEISA-N 0 0 222.313 3.045 50 30 BGEARN C=CC(=O)N[C@@H](c1ncc(C)s1)C1CC1 ZINC000328594564 518656329 /nfs/dbraw/zinc/65/63/29/518656329.db2.gz UXCOXYSUYYKMEQ-SNVBAGLBSA-N 0 0 222.313 3.045 50 30 BGEARN Cn1ccc(C=CC(=O)Nc2ccccc2F)c1 ZINC000328595056 527335655 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BGEARN Cc1nnccc1NC(=O)[C@H]1C[C@@]1(C)C(C)C ZINC000330139772 356174864 /nfs/dbraw/zinc/17/48/64/356174864.db2.gz WLJWMPBGZCQWQO-MFKMUULPSA-N 0 0 233.315 3.055 50 30 BGEARN Cc1nnccc1NC(=O)[C@H]1C[C@]1(C)C(C)C ZINC000330139773 133997159 /nfs/dbraw/zinc/99/71/59/133997159.db2.gz WLJWMPBGZCQWQO-ZWNOBZJWSA-N 0 0 233.315 3.055 50 30 BGEARN CC[C@@H](CC#N)NC(=O)c1sccc1C1CC1 ZINC000331797033 134002245 /nfs/dbraw/zinc/00/22/45/134002245.db2.gz UNKHXMIKYPIRHZ-JTQLQIEISA-N 0 0 248.351 3.048 50 30 BGEARN CC[C@H](CC#N)NC(=O)c1sccc1C1CC1 ZINC000331797064 536055668 /nfs/dbraw/zinc/05/56/68/536055668.db2.gz UNKHXMIKYPIRHZ-SNVBAGLBSA-N 0 0 248.351 3.048 50 30 BGEARN CCCCCCCn1ccc2ncnc-2c1 ZINC000334157365 520071346 /nfs/dbraw/zinc/07/13/46/520071346.db2.gz GORKVHLFTMUCPR-UHFFFAOYSA-N 0 0 217.316 3.353 50 30 BGEARN CCN1CCSC1=Nc1c(C)cccc1C ZINC000334157462 521709171 /nfs/dbraw/zinc/70/91/71/521709171.db2.gz MDNAGWFNRKFWGF-UHFFFAOYSA-N 0 0 234.368 3.360 50 30 BGEARN Cc1ccc(Cl)cc1Oc1cc(C#N)ncn1 ZINC000334249386 136215790 /nfs/dbraw/zinc/21/57/90/136215790.db2.gz VMBYJUXPYLFKHV-UHFFFAOYSA-N 0 0 245.669 3.102 50 30 BGEARN C=C1CCN(C(=O)c2c(C)cccc2C)CC1 ZINC000336433512 534457962 /nfs/dbraw/zinc/45/79/62/534457962.db2.gz FTRBWXQRLZHNEU-UHFFFAOYSA-N 0 0 229.323 3.096 50 30 BGEARN N#Cc1cccnc1/C=C\c1cc(F)ccc1F ZINC000352020772 134037203 /nfs/dbraw/zinc/03/72/03/134037203.db2.gz KHWMZSROUCOUJX-UTCJRWHESA-N 0 0 242.228 3.402 50 30 BGEARN CC(CCc1ccc(OC(C)C)cc1)=NO ZINC000390009124 351984729 /nfs/dbraw/zinc/98/47/29/351984729.db2.gz YEYCDZHGPZTRLS-UHFFFAOYSA-N 0 0 221.300 3.257 50 30 BGEARN N#Cc1ccc(CSC2CCOCC2)s1 ZINC000408523029 384288153 /nfs/dbraw/zinc/28/81/53/384288153.db2.gz OBDIZDFPQHLUPR-UHFFFAOYSA-N 0 0 239.365 3.032 50 30 BGEARN N#CC1(c2ccc(-c3cncnc3)cc2)CCCC1 ZINC000426372432 191025084 /nfs/dbraw/zinc/02/50/84/191025084.db2.gz XQXIWWOWZRSSNA-UHFFFAOYSA-N 0 0 249.317 3.479 50 30 BGEARN Cc1cc(-c2nc3c(cc2C#N)CCCC3)ccn1 ZINC000426401812 388710114 /nfs/dbraw/zinc/71/01/14/388710114.db2.gz JUKVJZAQDRWYRW-UHFFFAOYSA-N 0 0 249.317 3.203 50 30 BGEARN N#CC1(c2ccc(-c3cn[nH]c3)cc2)CCCC1 ZINC000426470797 387570987 /nfs/dbraw/zinc/57/09/87/387570987.db2.gz IYXCZTLTLDLFLX-UHFFFAOYSA-N 0 0 237.306 3.412 50 30 BGEARN Cc1c(-c2cc(C)ccc2C)cc(C#N)n1C ZINC000426479138 388711231 /nfs/dbraw/zinc/71/12/31/388711231.db2.gz UNRMAFYYEDUNLR-UHFFFAOYSA-N 0 0 224.307 3.489 50 30 BGEARN CC(C)(C#N)c1ccc(-c2ncc(F)cn2)cc1 ZINC000426496676 200991414 /nfs/dbraw/zinc/99/14/14/200991414.db2.gz LDXAZCGWBPQPRF-UHFFFAOYSA-N 0 0 241.269 3.084 50 30 BGEARN Cc1cc(-c2ccccc2C#N)cn2ccnc12 ZINC000426501933 388711101 /nfs/dbraw/zinc/71/11/01/388711101.db2.gz VDGBOKIKKRGGIO-UHFFFAOYSA-N 0 0 233.274 3.181 50 30 BGEARN N#Cc1ccc(-c2cc(F)cc3cccnc32)nc1 ZINC000426583984 388710762 /nfs/dbraw/zinc/71/07/62/388710762.db2.gz IHRZWAZJFAZXFT-UHFFFAOYSA-N 0 0 249.248 3.308 50 30 BGEARN Cc1nn(C(C)C)cc1-c1ccc(C#N)cc1 ZINC000426597232 206053171 /nfs/dbraw/zinc/05/31/71/206053171.db2.gz 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50 30 BGEARN Cl/C(=N/c1cccnc1)c1ccccc1 ZINC000536948691 323950753 /nfs/dbraw/zinc/95/07/53/323950753.db2.gz IJXGTYYUTMDCLF-NTCAYCPXSA-N 0 0 216.671 3.399 50 30 BGEARN C=C1CCCN(Cc2csc(C3CC3)n2)C1 ZINC000575607225 387394596 /nfs/dbraw/zinc/39/45/96/387394596.db2.gz XCCFVDQBCGCCEM-UHFFFAOYSA-N 0 0 234.368 3.173 50 30 BGEARN C=C(C)C[C@H](C)C(=O)Nc1cc2cc[nH]c2cn1 ZINC000585090788 487574945 /nfs/dbraw/zinc/57/49/45/487574945.db2.gz IUTKRYXULPGDNY-JTQLQIEISA-N 0 0 243.310 3.104 50 30 BGEARN C=C(C)C[C@@H](C)C(=O)Nc1cc2cc[nH]c2cn1 ZINC000585090789 487575108 /nfs/dbraw/zinc/57/51/08/487575108.db2.gz IUTKRYXULPGDNY-SNVBAGLBSA-N 0 0 243.310 3.104 50 30 BGEARN C#C[C@@](C)(CC)NC(=O)Nc1c(C)cccc1C ZINC000585141813 344173342 /nfs/dbraw/zinc/17/33/42/344173342.db2.gz YVIHRMDAOZJBSE-HNNXBMFYSA-N 0 0 244.338 3.227 50 30 BGEARN C#C[C@](C)(CC)NC(=O)Nc1c(C)cccc1C ZINC000585141815 344173332 /nfs/dbraw/zinc/17/33/32/344173332.db2.gz YVIHRMDAOZJBSE-OAHLLOKOSA-N 0 0 244.338 3.227 50 30 BGEARN C#Cc1cc(C(F)(F)F)ccc1Br ZINC000585672419 386697069 /nfs/dbraw/zinc/69/70/69/386697069.db2.gz CSXYNSIBPRGWAW-UHFFFAOYSA-N 0 0 249.029 3.449 50 30 BGEARN CC(C)=CCSCc1ccncc1C#N ZINC000592350041 347766866 /nfs/dbraw/zinc/76/68/66/347766866.db2.gz QLYBRJXZFMXKGT-UHFFFAOYSA-N 0 0 218.325 3.153 50 30 BGEARN C[C@@H](CC#N)N(C)Cc1cc2ccncc2s1 ZINC000596996555 348640905 /nfs/dbraw/zinc/64/09/05/348640905.db2.gz UBAPRWYPASNHNN-JTQLQIEISA-N 0 0 245.351 3.030 50 30 BGEARN C[C@H](CC#N)N(C)Cc1cc2ccncc2s1 ZINC000596996556 348640881 /nfs/dbraw/zinc/64/08/81/348640881.db2.gz UBAPRWYPASNHNN-SNVBAGLBSA-N 0 0 245.351 3.030 50 30 BGEARN Oc1ccccc1/C=N/c1ccc([S-])cc1 ZINC000601147058 350331660 /nfs/dbraw/zinc/33/16/60/350331660.db2.gz SQVORBMHKMUYHO-NTEUORMPSA-N 0 0 229.304 3.432 50 30 BGEARN COc1cccc(C=NNc2ccc(C)cc2)c1 ZINC000606346827 372096136 /nfs/dbraw/zinc/09/61/36/372096136.db2.gz LECFJJMZPUSGLW-UHFFFAOYSA-N 0 0 240.306 3.450 50 30 BGEARN Oc1ccc(C=NNc2ccc(Cl)cc2)cc1 ZINC000606346858 372095919 /nfs/dbraw/zinc/09/59/19/372095919.db2.gz IAHKXAVTOYEEQM-UHFFFAOYSA-N 0 0 246.697 3.492 50 30 BGEARN CC(=NNc1ccccc1C)c1cccnc1 ZINC000606346888 372095838 /nfs/dbraw/zinc/09/58/38/372095838.db2.gz UGLONCRORZRLCR-UHFFFAOYSA-N 0 0 225.295 3.226 50 30 BGEARN C(/C=C\c1ccco1)=Nn1cnc2ccccc21 ZINC000606375866 351613837 /nfs/dbraw/zinc/61/38/37/351613837.db2.gz KADOUBPDHNFHQQ-QKYNCGQJSA-N 0 0 237.262 3.177 50 30 BGEARN CCOCCCON=Cc1ccc(CC)cc1 ZINC000606442080 372103596 /nfs/dbraw/zinc/10/35/96/372103596.db2.gz GWVVNHPDMTXBHG-UHFFFAOYSA-N 0 0 235.327 3.026 50 30 BGEARN Cc1cc(N=NC(C)C2CCCCC2)nc(C)n1 ZINC000606442431 372103225 /nfs/dbraw/zinc/10/32/25/372103225.db2.gz JPXHQOUFAZEPMV-UHFFFAOYSA-N 0 0 246.358 3.462 50 30 BGEARN CCC(CC)ON=Cc1ccc(C(=O)OC)cc1 ZINC000606443590 355344394 /nfs/dbraw/zinc/34/43/94/355344394.db2.gz ITQBYXHZTUCRIE-UHFFFAOYSA-N 0 0 249.310 3.012 50 30 BGEARN CCc1ccc(CN2CCC[C@@](C)(C#N)C2)s1 ZINC000612405573 359832151 /nfs/dbraw/zinc/83/21/51/359832151.db2.gz AKVFSQQPICMVGC-AWEZNQCLSA-N 0 0 248.395 3.436 50 30 BGEARN CCc1ccc(CN2CCC[C@](C)(C#N)C2)s1 ZINC000612405574 359832211 /nfs/dbraw/zinc/83/22/11/359832211.db2.gz AKVFSQQPICMVGC-CQSZACIVSA-N 0 0 248.395 3.436 50 30 BGEARN Cc1ccc(F)cc1CN1CCC[C@@](C)(C#N)C1 ZINC000612406237 359833494 /nfs/dbraw/zinc/83/34/94/359833494.db2.gz KFTCHJSSDGVEME-HNNXBMFYSA-N 0 0 246.329 3.260 50 30 BGEARN Cc1ccc(F)cc1CN1CCC[C@](C)(C#N)C1 ZINC000612406239 359833361 /nfs/dbraw/zinc/83/33/61/359833361.db2.gz KFTCHJSSDGVEME-OAHLLOKOSA-N 0 0 246.329 3.260 50 30 BGEARN C=CCCC(=O)NCc1ccc(-c2ccco2)o1 ZINC000618255554 356470665 /nfs/dbraw/zinc/47/06/65/356470665.db2.gz SPGDKGMXMXOJOS-UHFFFAOYSA-N 0 0 245.278 3.122 50 30 BGEARN C=C1CCC(NC(=O)/C=C/c2ccccc2)CC1 ZINC000618256352 369378586 /nfs/dbraw/zinc/37/85/86/369378586.db2.gz GUCLZYVWFNTAQH-FMIVXFBMSA-N 0 0 241.334 3.315 50 30 BGEARN C=C1CCC(NC(=O)Cc2cccc(C)c2)CC1 ZINC000618256372 356470634 /nfs/dbraw/zinc/47/06/34/356470634.db2.gz HASJPFUJLIPDOI-UHFFFAOYSA-N 0 0 243.350 3.153 50 30 BGEARN C=C1CCC(NC(=O)c2cc(C)cs2)CC1 ZINC000618257192 349283104 /nfs/dbraw/zinc/28/31/04/349283104.db2.gz RDPIXMRSOVYGTK-UHFFFAOYSA-N 0 0 235.352 3.285 50 30 BGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1ccsc1 ZINC000620316750 369830206 /nfs/dbraw/zinc/83/02/06/369830206.db2.gz GYCZNDGGDXTSPT-BETUJISGSA-N 0 0 247.363 3.000 50 30 BGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)Cc1cccs1 ZINC000620317484 343939543 /nfs/dbraw/zinc/93/95/43/343939543.db2.gz SOAPMPMTVGYGGH-TXEJJXNPSA-N 0 0 247.363 3.000 50 30 BGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)c1ccsc1 ZINC000620317748 369832586 /nfs/dbraw/zinc/83/25/86/369832586.db2.gz ZJJAPSJCIVFXLZ-TXEJJXNPSA-N 0 0 233.336 3.071 50 30 BGEARN C=C1C[C@H]2CC[C@@H](C1)N2C(=O)CC1CCCC1 ZINC000620317775 369832409 /nfs/dbraw/zinc/83/24/09/369832409.db2.gz XIBUXGPXYRAHOP-OKILXGFUSA-N 0 0 233.355 3.276 50 30 BGEARN C=CCSC(=N)N/N=C/C=C/c1ccccc1 ZINC000670418778 488185141 /nfs/dbraw/zinc/18/51/41/488185141.db2.gz GPIQGDZKNAKBCQ-UJHPFZFGSA-N 0 0 245.351 3.129 50 30 BGEARN CCCc1ccc(CN2CCC[C@@](C)(C#N)C2)o1 ZINC000670458295 487510433 /nfs/dbraw/zinc/51/04/33/487510433.db2.gz SLFKLUPPIPULPC-HNNXBMFYSA-N 0 0 246.354 3.358 50 30 BGEARN CCCc1ccc(CN2CCC[C@](C)(C#N)C2)o1 ZINC000670458296 487510500 /nfs/dbraw/zinc/51/05/00/487510500.db2.gz SLFKLUPPIPULPC-OAHLLOKOSA-N 0 0 246.354 3.358 50 30 BGEARN CC(=O)C1=Cc2cc(Cl)c(C)cc2OC1 ZINC000675063730 541465621 /nfs/dbraw/zinc/46/56/21/541465621.db2.gz MRBNFNUSBPBLGA-UHFFFAOYSA-N 0 0 222.671 3.013 50 30 BGEARN Cc1ccc(-c2ccc(C#N)c(F)n2)c(C)c1 ZINC000675073555 538505998 /nfs/dbraw/zinc/50/59/98/538505998.db2.gz LCKLWHQZEZDCGQ-UHFFFAOYSA-N 0 0 226.254 3.376 50 30 BGEARN CC(=O)C1=Cc2cc(Cl)cc(Cl)c2OC1 ZINC000675082128 538916492 /nfs/dbraw/zinc/91/64/92/538916492.db2.gz SWTSHADGSDHRLT-UHFFFAOYSA-N 0 0 243.089 3.358 50 30 BGEARN N#Cc1sccc1-c1cccc(C=O)c1 ZINC000725244860 537997620 /nfs/dbraw/zinc/99/76/20/537997620.db2.gz ANOUNPQWXMCHFK-UHFFFAOYSA-N 0 0 213.261 3.099 50 30 BGEARN N#Cc1sccc1-c1csc(C=O)c1 ZINC000725244891 538000402 /nfs/dbraw/zinc/00/04/02/538000402.db2.gz BEHLBEFQMUARIR-UHFFFAOYSA-N 0 0 219.290 3.161 50 30 BGEARN N#Cc1sccc1-c1cccc(F)c1 ZINC000725245055 538000355 /nfs/dbraw/zinc/00/03/55/538000355.db2.gz FAZULSIDHKRKSF-UHFFFAOYSA-N 0 0 203.241 3.426 50 30 BGEARN COc1cccc(-c2ccsc2C#N)c1 ZINC000725245457 538001047 /nfs/dbraw/zinc/00/10/47/538001047.db2.gz ICSVLCWFKDVSEH-UHFFFAOYSA-N 0 0 215.277 3.295 50 30 BGEARN N#Cc1sccc1-c1ccccc1C=O ZINC000725245471 538000423 /nfs/dbraw/zinc/00/04/23/538000423.db2.gz IZOZRCJPCBQZNF-UHFFFAOYSA-N 0 0 213.261 3.099 50 30 BGEARN Cc1ccc(-c2ccsc2C#N)cc1N ZINC000725245701 538002840 /nfs/dbraw/zinc/00/28/40/538002840.db2.gz LHXGZMJDQSBGEK-UHFFFAOYSA-N 0 0 214.293 3.177 50 30 BGEARN N#Cc1sccc1-c1ccc(C=O)s1 ZINC000725246249 538006400 /nfs/dbraw/zinc/00/64/00/538006400.db2.gz SOYPXRAGCVHKHL-UHFFFAOYSA-N 0 0 219.290 3.161 50 30 BGEARN N#Cc1sccc1-c1ccc(F)cc1 ZINC000725246339 538006234 /nfs/dbraw/zinc/00/62/34/538006234.db2.gz VNBVXRQTJOEARA-UHFFFAOYSA-N 0 0 203.241 3.426 50 30 BGEARN COc1ccc(-c2ccsc2C#N)cc1 ZINC000725246413 538007152 /nfs/dbraw/zinc/00/71/52/538007152.db2.gz ZWLQNFMPIKSZQK-UHFFFAOYSA-N 0 0 215.277 3.295 50 30 BGEARN Fc1ccc(-c2cc(CS)no2)c(F)c1 ZINC000725253243 538036353 /nfs/dbraw/zinc/03/63/53/538036353.db2.gz ZWDPJVHBAXZVKC-UHFFFAOYSA-N 0 0 227.235 3.050 50 30 BGEARN COc1cccc(-c2ccc(C#N)s2)c1OC ZINC000725264203 538090611 /nfs/dbraw/zinc/09/06/11/538090611.db2.gz PEAWSOOCMSVTRO-UHFFFAOYSA-N 0 0 245.303 3.304 50 30 BGEARN COc1cccc(-c2cccc(C#N)c2)c1OC ZINC000725264267 538091043 /nfs/dbraw/zinc/09/10/43/538091043.db2.gz UGXZYCGAGIASTA-UHFFFAOYSA-N 0 0 239.274 3.242 50 30 BGEARN Cc1n[nH]cc1-c1ccc(C2CC2)c(C#N)c1 ZINC000725271346 538103139 /nfs/dbraw/zinc/10/31/39/538103139.db2.gz DNVUAKHKVQQTPV-UHFFFAOYSA-N 0 0 223.279 3.134 50 30 BGEARN Cc1ccc(-c2noc(C3CCC3)n2)cc1C#N ZINC000725273423 538105125 /nfs/dbraw/zinc/10/51/25/538105125.db2.gz AVHDRBYDUDOLEM-UHFFFAOYSA-N 0 0 239.278 3.184 50 30 BGEARN N#Cc1cc(F)ccc1-c1noc(C2CCC2)n1 ZINC000725273455 538105170 /nfs/dbraw/zinc/10/51/70/538105170.db2.gz DQDZWDJJGGEUPD-UHFFFAOYSA-N 0 0 243.241 3.015 50 30 BGEARN N#Cc1c(F)cccc1-c1noc(C2CCC2)n1 ZINC000725273559 541341261 /nfs/dbraw/zinc/34/12/61/541341261.db2.gz KWYMILZTTBBRMQ-UHFFFAOYSA-N 0 0 243.241 3.015 50 30 BGEARN CC1(C)CCC/C(=C/c2cccc(C#N)n2)C1=O ZINC000864087287 589342447 /nfs/dbraw/zinc/34/24/47/589342447.db2.gz RITHLBHEQJIIOU-LUAWRHEFSA-N 0 0 240.306 3.116 50 30 BGEARN CC1(C)CCC/C(=C\c2cccc(C#N)n2)C1=O ZINC000864087289 589342621 /nfs/dbraw/zinc/34/26/21/589342621.db2.gz RITHLBHEQJIIOU-PKNBQFBNSA-N 0 0 240.306 3.116 50 30 BGEARN