smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Cc1nc(SCC(C)C)c(C#N)c(C)c1C ZINC000000033657 180030091 /nfs/dbraw/zinc/03/00/91/180030091.db2.gz NFJMYJJOUUHAHL-UHFFFAOYSA-N 0 0 234.368 3.627 50 30 BHEARN Cc1sc(N)c(C#N)c1-c1ccc(C)c(C)c1 ZINC000000034143 178317607 /nfs/dbraw/zinc/31/76/07/178317607.db2.gz DCBPEHRUEMDNGS-UHFFFAOYSA-N 0 0 242.347 3.794 50 30 BHEARN N#C[C@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000000035025 181064094 /nfs/dbraw/zinc/06/40/94/181064094.db2.gz JRWUFQJVJGKCCT-HNNXBMFYSA-N 0 0 235.286 3.567 50 30 BHEARN N#C[C@@H](CC(=O)c1ccccc1)c1ccccc1 ZINC000000035026 181054763 /nfs/dbraw/zinc/05/47/63/181054763.db2.gz JRWUFQJVJGKCCT-OAHLLOKOSA-N 0 0 235.286 3.567 50 30 BHEARN C=C[C@H](Oc1ccc(C=O)cc1)c1ccccc1 ZINC000000035138 355890309 /nfs/dbraw/zinc/89/03/09/355890309.db2.gz RDXSLMBOVLZRDC-INIZCTEOSA-N 0 0 238.286 3.805 50 30 BHEARN C=C[C@@H](Oc1ccc(C=O)cc1)c1ccccc1 ZINC000000035139 188225622 /nfs/dbraw/zinc/22/56/22/188225622.db2.gz RDXSLMBOVLZRDC-MRXNPFEDSA-N 0 0 238.286 3.805 50 30 BHEARN CCC(C)(C)[C@H]1CCc2c(C#N)c(N)sc2C1 ZINC000000035888 168305637 /nfs/dbraw/zinc/30/56/37/168305637.db2.gz KWZDWUOSGNGFOU-VIFPVBQESA-N 0 0 248.395 3.743 50 30 BHEARN CCC(C)(C)[C@@H]1CCc2c(C#N)c(N)sc2C1 ZINC000000035889 168304366 /nfs/dbraw/zinc/30/43/66/168304366.db2.gz KWZDWUOSGNGFOU-SECBINFHSA-N 0 0 248.395 3.743 50 30 BHEARN C=CCN(C(=O)[C@@H]1CC=CCC1)c1ccccc1 ZINC000000037910 166310638 /nfs/dbraw/zinc/31/06/38/166310638.db2.gz PSNNGVZKNPDCOZ-CQSZACIVSA-N 0 0 241.334 3.562 50 30 BHEARN C=CCN(C(=O)[C@H]1CC=CCC1)c1ccccc1 ZINC000000037911 166311591 /nfs/dbraw/zinc/31/15/91/166311591.db2.gz PSNNGVZKNPDCOZ-AWEZNQCLSA-N 0 0 241.334 3.562 50 30 BHEARN O=C(/C=C/C=C(Cl)Cl)c1ccccc1 ZINC000000040228 181835795 /nfs/dbraw/zinc/83/57/95/181835795.db2.gz SLTBUNVXRDNVFA-QPJJXVBHSA-N 0 0 227.090 3.745 50 30 BHEARN N#Cc1c(C#N)c2ccccc2c2ccccc12 ZINC000000042142 357144084 /nfs/dbraw/zinc/14/40/84/357144084.db2.gz GAJTWRVUEAGSHB-UHFFFAOYSA-N 0 0 228.254 3.736 50 30 BHEARN CSc1ccc(/C=N/c2ccccn2)cc1 ZINC000000045922 342671303 /nfs/dbraw/zinc/67/13/03/342671303.db2.gz PAMNAIHQTZIFCB-XNTDXEJSSA-N 0 0 228.320 3.554 50 30 BHEARN Cc1ccsc1/C=N/c1cccc(C#N)c1 ZINC000000046023 179535138 /nfs/dbraw/zinc/53/51/38/179535138.db2.gz XAYAYPRWQJATHC-OQLLNIDSSA-N 0 0 226.304 3.679 50 30 BHEARN CSc1ccc(/C=N/c2ccccc2O)cc1 ZINC000000046365 188272804 /nfs/dbraw/zinc/27/28/04/188272804.db2.gz ACVWDQCEFHZVPE-XNTDXEJSSA-N 0 0 243.331 3.865 50 30 BHEARN CCOc1ccc(/C=N/c2ccccc2)cc1 ZINC000000046427 342671198 /nfs/dbraw/zinc/67/11/98/342671198.db2.gz AMFSURZKODQUAM-FOWTUZBSSA-N 0 0 225.291 3.836 50 30 BHEARN CCOc1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000000046429 170535333 /nfs/dbraw/zinc/53/53/33/170535333.db2.gz DYNUXENLLANORQ-GZTJUZNOSA-N 0 0 243.281 3.975 50 30 BHEARN CCOc1ccccc1/C=N/c1ccc(O)cc1 ZINC000000047880 342671351 /nfs/dbraw/zinc/67/13/51/342671351.db2.gz BQCJWTSQYFNJQD-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN Cc1ccc(/N=C/c2ccc(O)cc2)cc1F ZINC000000047886 178360119 /nfs/dbraw/zinc/36/01/19/178360119.db2.gz KAJUKXJNSCHWEF-CXUHLZMHSA-N 0 0 229.254 3.590 50 30 BHEARN C=CCc1c(C)nc2c(OC)cccc2c1Cl ZINC000000050685 187712822 /nfs/dbraw/zinc/71/28/22/187712822.db2.gz QRBNWZQTUZHPEF-UHFFFAOYSA-N 0 0 247.725 3.934 50 30 BHEARN Cc1cccc(Oc2ccc(C#N)c(C#N)c2)c1C ZINC000000051020 179175695 /nfs/dbraw/zinc/17/56/95/179175695.db2.gz ZJKMVZYMUQBIFB-UHFFFAOYSA-N 0 0 248.285 3.839 50 30 BHEARN C=C1N(c2ccc(C)cc2)C(=O)O[C@@]1(C)CC ZINC000000051253 344100553 /nfs/dbraw/zinc/10/05/53/344100553.db2.gz XIMPKXDDAQSVCA-AWEZNQCLSA-N 0 0 231.295 3.634 50 30 BHEARN C=C1N(c2ccc(C)cc2)C(=O)O[C@]1(C)CC ZINC000000051254 344100074 /nfs/dbraw/zinc/10/00/74/344100074.db2.gz XIMPKXDDAQSVCA-CQSZACIVSA-N 0 0 231.295 3.634 50 30 BHEARN N#Cc1ccccc1/N=C/c1c[nH]c2ccccc12 ZINC000000054670 181144220 /nfs/dbraw/zinc/14/42/20/181144220.db2.gz WJTUUTZDSRFFOQ-VCHYOVAHSA-N 0 0 245.285 3.790 50 30 BHEARN CC(C)(C)c1ccc2cc(C#N)c(C#N)cc2c1 ZINC000000056961 345761256 /nfs/dbraw/zinc/76/12/56/345761256.db2.gz MKILROQBJOOZKC-UHFFFAOYSA-N 0 0 234.302 3.881 50 30 in-vitro BHEARN N#C[C@H](c1ccccc1)c1ccc(N)cc1Cl ZINC000000058152 383821939 /nfs/dbraw/zinc/82/19/39/383821939.db2.gz ISOPQUKKXCXJIJ-CYBMUJFWSA-N 0 0 242.709 3.578 50 30 BHEARN N#C[C@@H](c1ccccc1)c1ccc(N)cc1Cl ZINC000000058153 188452055 /nfs/dbraw/zinc/45/20/55/188452055.db2.gz ISOPQUKKXCXJIJ-ZDUSSCGKSA-N 0 0 242.709 3.578 50 30 BHEARN Cc1ccc(/C=N/c2cc([N+](=O)[O-])ccc2C)o1 ZINC000000065532 187755046 /nfs/dbraw/zinc/75/50/46/187755046.db2.gz GNQBJYJFJWUGIT-RIYZIHGNSA-N 0 0 244.250 3.555 50 30 BHEARN CC(=O)c1ccc(N=Cc2cccc(C)c2)cc1 ZINC000000065617 188098663 /nfs/dbraw/zinc/09/86/63/188098663.db2.gz ZFWIPSANYLBLJG-GZTJUZNOSA-N 0 0 237.302 3.948 50 30 BHEARN Cc1cccc(/C=N/c2cccc([N+](=O)[O-])c2)c1 ZINC000000065620 188098602 /nfs/dbraw/zinc/09/86/02/188098602.db2.gz OSSRMLCBONLIOE-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN Oc1cccc(/C=N/c2ccccc2Cl)c1O ZINC000000065659 183287934 /nfs/dbraw/zinc/28/79/34/183287934.db2.gz YIHJXXDTCOFZGJ-OVCLIPMQSA-N 0 0 247.681 3.502 50 30 BHEARN Cc1ccc(/N=C/c2ccc(C#N)cc2)cc1F ZINC000000065674 178360201 /nfs/dbraw/zinc/36/02/01/178360201.db2.gz VWXOIUWOGRCTTO-VCHYOVAHSA-N 0 0 238.265 3.756 50 30 BHEARN CC(=O)c1ccc(N=Cc2ccccc2C)cc1 ZINC000000065728 384174138 /nfs/dbraw/zinc/17/41/38/384174138.db2.gz JZBFEDWGFACLGG-GZTJUZNOSA-N 0 0 237.302 3.948 50 30 BHEARN N#Cc1cccc(/N=C/c2c[nH]c3ccccc23)c1 ZINC000000065733 181134878 /nfs/dbraw/zinc/13/48/78/181134878.db2.gz XRTJUEYUHBNZHP-VCHYOVAHSA-N 0 0 245.285 3.790 50 30 BHEARN Cc1ccc(/N=C/c2ccccc2O)cc1F ZINC000000065736 178359421 /nfs/dbraw/zinc/35/94/21/178359421.db2.gz RPASICUGIQKHLY-CXUHLZMHSA-N 0 0 229.254 3.590 50 30 BHEARN COc1ccc(/C=N/c2ccc(C)c(F)c2)cc1 ZINC000000065740 175049183 /nfs/dbraw/zinc/04/91/83/175049183.db2.gz ZAXGCVMEYCFKSG-LICLKQGHSA-N 0 0 243.281 3.893 50 30 BHEARN CCOc1ccc(/C=N/c2cccc(O)c2)cc1 ZINC000000065748 342672435 /nfs/dbraw/zinc/67/24/35/342672435.db2.gz KGZXEYIVPHJIRL-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN Cc1ccccc1/C=N/c1cccc(C#N)c1 ZINC000000065781 179244426 /nfs/dbraw/zinc/24/44/26/179244426.db2.gz XXANBIIFUMCPQT-GZTJUZNOSA-N 0 0 220.275 3.617 50 30 BHEARN Cc1cc(C)cc(/N=C/c2ccc(C#N)cc2)c1 ZINC000000065821 383821345 /nfs/dbraw/zinc/82/13/45/383821345.db2.gz FQWASXRADWPLCM-WOJGMQOQSA-N 0 0 234.302 3.926 50 30 BHEARN Cc1cccc(/C=N/c2ccc(C)cc2O)c1 ZINC000000065825 383822310 /nfs/dbraw/zinc/82/23/10/383822310.db2.gz RYDBZWBHXSXOKB-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1cc(C)cc(/N=C/c2ccc(O)cc2)c1 ZINC000000065840 383822153 /nfs/dbraw/zinc/82/21/53/383822153.db2.gz MGHBKHNJNTTWSV-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN N#Cc1cccc(/N=C/c2ccc(Cl)cc2)c1 ZINC000000065856 181134886 /nfs/dbraw/zinc/13/48/86/181134886.db2.gz MQBSFWMGVTXORE-LICLKQGHSA-N 0 0 240.693 3.962 50 30 BHEARN Cc1ccc(C)c(/N=C/c2ccc(O)cc2)c1 ZINC000000065861 383821155 /nfs/dbraw/zinc/82/11/55/383821155.db2.gz ARFDRHTTWLILFC-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(C)c(/N=C/c2ccc(C#N)cc2)c1 ZINC000000065867 383821148 /nfs/dbraw/zinc/82/11/48/383821148.db2.gz RJGKRXSMYVLGSN-WOJGMQOQSA-N 0 0 234.302 3.926 50 30 BHEARN Cc1ccc(/N=C/c2cccc(O)c2)cc1F ZINC000000065924 178359458 /nfs/dbraw/zinc/35/94/58/178359458.db2.gz BDQJIQXNYNMJBE-CXUHLZMHSA-N 0 0 229.254 3.590 50 30 BHEARN Cc1ccccc1/C=N/c1ccccc1C#N ZINC000000065972 179244715 /nfs/dbraw/zinc/24/47/15/179244715.db2.gz DFTBMLSPTWHKBT-GZTJUZNOSA-N 0 0 220.275 3.617 50 30 BHEARN COc1ccccc1/N=C/c1ccccc1C ZINC000000065977 175315438 /nfs/dbraw/zinc/31/54/38/175315438.db2.gz CITWOQHIYPUXRI-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN Oc1cccc(/N=C/c2c[nH]c3ccccc23)c1 ZINC000000065981 183287184 /nfs/dbraw/zinc/28/71/84/183287184.db2.gz RKLRHYFVKWNMLN-CXUHLZMHSA-N 0 0 236.274 3.624 50 30 BHEARN Cc1ccc(/C=N/c2cccc([N+](=O)[O-])c2C)o1 ZINC000000066082 188272329 /nfs/dbraw/zinc/27/23/29/188272329.db2.gz WMXCCXVRRROLFY-RIYZIHGNSA-N 0 0 244.250 3.555 50 30 BHEARN COc1cccc(/N=C/c2ccccc2C)c1 ZINC000000066091 175241758 /nfs/dbraw/zinc/24/17/58/175241758.db2.gz RQMOUKJJTIXBEG-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN CSc1ccc(/C=N/c2cccc(O)c2)cc1 ZINC000000066177 383821693 /nfs/dbraw/zinc/82/16/93/383821693.db2.gz WSLCITATLITJKC-XNTDXEJSSA-N 0 0 243.331 3.865 50 30 BHEARN C=C1N(C2CCCCC2)C(=O)OC12CCCCC2 ZINC000000066985 344142592 /nfs/dbraw/zinc/14/25/92/344142592.db2.gz VPOZLWDVLXMCGT-UHFFFAOYSA-N 0 0 249.354 3.988 50 30 BHEARN CC1(C(=O)/C=C/c2ccco2)CCCCC1 ZINC000000069542 491124794 /nfs/dbraw/zinc/12/47/94/491124794.db2.gz IRWJGBJYSPUZMS-BQYQJAHWSA-N 0 0 218.296 3.832 50 30 BHEARN CCOc1ccc(/N=C/c2cccs2)cc1 ZINC000000071225 170535109 /nfs/dbraw/zinc/53/51/09/170535109.db2.gz QZPYBAUMMRHNJG-GXDHUFHOSA-N 0 0 231.320 3.897 50 30 BHEARN Cc1cccc(C)c1N=C1SCCS1 ZINC000000074099 383823346 /nfs/dbraw/zinc/82/33/46/383823346.db2.gz YBUQRQJGQNXKEO-UHFFFAOYSA-N 0 0 223.366 3.771 50 30 BHEARN Clc1ccccc1N=C1SCCS1 ZINC000000074132 342673130 /nfs/dbraw/zinc/67/31/30/342673130.db2.gz GTYUFSTVRXHBOH-UHFFFAOYSA-N 0 0 229.757 3.808 50 30 BHEARN Clc1ccc(N=C2SCCS2)cc1 ZINC000000074134 342673092 /nfs/dbraw/zinc/67/30/92/342673092.db2.gz ZFOLZESUWMIGLA-UHFFFAOYSA-N 0 0 229.757 3.808 50 30 BHEARN N#Cc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000000076291 181128825 /nfs/dbraw/zinc/12/88/25/181128825.db2.gz YZXBHIMDKJEWFS-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN Oc1ccc2ccccc2c1/N=C/c1ccccn1 ZINC000000078782 183284332 /nfs/dbraw/zinc/28/43/32/183284332.db2.gz MHHHQJDLVWRZAU-WOJGMQOQSA-N 0 0 248.285 3.691 50 30 BHEARN CSC(=CC(=O)c1ccc(F)cc1)SC ZINC000000081938 383823186 /nfs/dbraw/zinc/82/31/86/383823186.db2.gz WSHCMRXFHOORNG-UHFFFAOYSA-N 0 0 242.340 3.576 50 30 BHEARN CSC(=CC(=O)c1ccccc1F)SC ZINC000000082216 383823170 /nfs/dbraw/zinc/82/31/70/383823170.db2.gz DMIPYONZMMHUNS-UHFFFAOYSA-N 0 0 242.340 3.576 50 30 BHEARN CCCc1ccc(-c2ccc(C#N)cc2)nc1 ZINC000000085529 346025133 /nfs/dbraw/zinc/02/51/33/346025133.db2.gz HYBZAFSPFHNSAB-UHFFFAOYSA-N 0 0 222.291 3.573 50 30 BHEARN N#Cc1c(Cl)cccc1OCc1ccccc1 ZINC000000085645 181073905 /nfs/dbraw/zinc/07/39/05/181073905.db2.gz CEFUICQUABSEPM-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN Cc1ccc(COc2ccc(CC#N)cc2)cc1 ZINC000000092399 322809116 /nfs/dbraw/zinc/80/91/16/322809116.db2.gz HNTNMUACVLPQQK-UHFFFAOYSA-N 0 0 237.302 3.640 50 30 BHEARN Cc1ccc(/C=N/c2cccc(C#N)c2)cc1 ZINC000000095692 342674032 /nfs/dbraw/zinc/67/40/32/342674032.db2.gz PQYLEAQWADLXST-GZTJUZNOSA-N 0 0 220.275 3.617 50 30 BHEARN Cc1ccc(/C=N/c2cccc(C#N)c2)s1 ZINC000000095822 188098454 /nfs/dbraw/zinc/09/84/54/188098454.db2.gz DHNVQQMDHJLCTL-OQLLNIDSSA-N 0 0 226.304 3.679 50 30 BHEARN N#Cc1cccc(COc2ccc(Cl)cc2)c1 ZINC000000095827 388605332 /nfs/dbraw/zinc/60/53/32/388605332.db2.gz WDMSCGYCONCLNO-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN Cc1ccsc1/C=N/c1cccc([N+](=O)[O-])c1 ZINC000000096004 342674154 /nfs/dbraw/zinc/67/41/54/342674154.db2.gz ODIGUMXKNCMWMF-MDWZMJQESA-N 0 0 246.291 3.715 50 30 BHEARN Cc1c(/N=C/c2ccccc2)cccc1[N+](=O)[O-] ZINC000000096151 177554988 /nfs/dbraw/zinc/55/49/88/177554988.db2.gz YXFRPYWFUPBJRY-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN Cc1c(Cl)cccc1/N=C/c1ccc[nH]1 ZINC000000096183 342674211 /nfs/dbraw/zinc/67/42/11/342674211.db2.gz HQEMBRIWVKZZFG-OVCLIPMQSA-N 0 0 218.687 3.727 50 30 BHEARN Cc1ccsc1/C=N/c1ccccc1O ZINC000000096243 342673981 /nfs/dbraw/zinc/67/39/81/342673981.db2.gz JKFAGSPROSESBM-MDWZMJQESA-N 0 0 217.293 3.513 50 30 BHEARN COc1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000000096460 175049323 /nfs/dbraw/zinc/04/93/23/175049323.db2.gz ZICFPEHQRZAFBZ-MHWRWJLKSA-N 0 0 229.254 3.585 50 30 BHEARN CSc1nc(-c2ccccc2)cc(C)c1C#N ZINC000000100794 344427706 /nfs/dbraw/zinc/42/77/06/344427706.db2.gz FMAHSTUBSMNIDG-UHFFFAOYSA-N 0 0 240.331 3.651 50 30 BHEARN Cc1ccc(F)cc1N[C@@H](C#N)c1ccccc1 ZINC000000102602 178691289 /nfs/dbraw/zinc/69/12/89/178691289.db2.gz RNKFKGNFEBSFJO-HNNXBMFYSA-N 0 0 240.281 3.811 50 30 BHEARN Cc1ccc(F)cc1N[C@H](C#N)c1ccccc1 ZINC000000102603 342674409 /nfs/dbraw/zinc/67/44/09/342674409.db2.gz RNKFKGNFEBSFJO-OAHLLOKOSA-N 0 0 240.281 3.811 50 30 BHEARN Cc1ccc(/C=C2\CCc3ccccc3C2=O)o1 ZINC000000102636 178356617 /nfs/dbraw/zinc/35/66/17/178356617.db2.gz HRKPUHUKOZJCBJ-JLHYYAGUSA-N 0 0 238.286 3.801 50 30 BHEARN Cc1ccc(Oc2cccc(C#N)c2C#N)cc1C ZINC000000103746 398289132 /nfs/dbraw/zinc/28/91/32/398289132.db2.gz DXUWHCBHIGLKES-UHFFFAOYSA-N 0 0 248.285 3.839 50 30 BHEARN O=C1c2ccccc2C/C1=C/c1ccc(F)cc1 ZINC000000104883 182711756 /nfs/dbraw/zinc/71/17/56/182711756.db2.gz ZCVDRPALEOGSAS-LCYFTJDESA-N 0 0 238.261 3.648 50 30 BHEARN O=C1c2ccccc2CC/C1=C/c1cccs1 ZINC000000104937 342674648 /nfs/dbraw/zinc/67/46/48/342674648.db2.gz YQJIGFWRZFDEDU-BENRWUELSA-N 0 0 240.327 3.961 50 30 BHEARN C=C[C@H](Oc1ccccc1C=O)c1ccccc1 ZINC000000107320 344544059 /nfs/dbraw/zinc/54/40/59/344544059.db2.gz NUYYYZOCDVAYQT-HNNXBMFYSA-N 0 0 238.286 3.805 50 30 BHEARN C=C[C@@H](Oc1ccccc1C=O)c1ccccc1 ZINC000000107323 188586181 /nfs/dbraw/zinc/58/61/81/188586181.db2.gz NUYYYZOCDVAYQT-OAHLLOKOSA-N 0 0 238.286 3.805 50 30 BHEARN N#Cc1sccc1COc1ccc(Cl)cc1 ZINC000000107580 181178533 /nfs/dbraw/zinc/17/85/33/181178533.db2.gz UQBOSONJNNQPOM-UHFFFAOYSA-N 0 0 249.722 3.852 50 30 BHEARN O=C1CCCC2=C1Cc1c(ccc3ccccc31)N2 ZINC000000108113 344545708 /nfs/dbraw/zinc/54/57/08/344545708.db2.gz VPGGYPDMFYRNAC-UHFFFAOYSA-N 0 0 249.313 3.815 50 30 BHEARN N#C[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000000110991 188098538 /nfs/dbraw/zinc/09/85/38/188098538.db2.gz KJPHABUGXMBVHI-HOTGVXAUSA-N 0 0 232.286 3.601 50 30 BHEARN N#C[C@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000000110994 342674989 /nfs/dbraw/zinc/67/49/89/342674989.db2.gz KJPHABUGXMBVHI-HZPDHXFCSA-N 0 0 232.286 3.601 50 30 BHEARN N#Cc1ccc(Sc2ccc(Cl)cc2)nc1 ZINC000000111485 188099113 /nfs/dbraw/zinc/09/91/13/188099113.db2.gz UQLOILLWDIUULD-UHFFFAOYSA-N 0 0 246.722 3.758 50 30 BHEARN N#Cc1ccccc1-n1ccc2ccccc21 ZINC000000111811 181144436 /nfs/dbraw/zinc/14/44/36/181144436.db2.gz YOWVTEBFRUVRBT-UHFFFAOYSA-N 0 0 218.259 3.502 50 30 BHEARN C=C1N(C)c2ccc(Cl)cc2C1(C)C ZINC000000119647 188225536 /nfs/dbraw/zinc/22/55/36/188225536.db2.gz VDMXGJJMPKAYQP-UHFFFAOYSA-N 0 0 207.704 3.581 50 30 BHEARN CCOc1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000000121587 342675370 /nfs/dbraw/zinc/67/53/70/342675370.db2.gz SFVJMQHBQRAPAL-GZTJUZNOSA-N 0 0 243.281 3.975 50 30 BHEARN CC(=O)c1sc2sc(C#N)c(C)c2c1C ZINC000000125559 388606549 /nfs/dbraw/zinc/60/65/49/388606549.db2.gz HNTUBBUWWQEURT-UHFFFAOYSA-N 0 0 235.333 3.654 50 30 BHEARN C/C(=N\O)c1sc2scc(C)c2c1C ZINC000000126023 187244579 /nfs/dbraw/zinc/24/45/79/187244579.db2.gz VNRNZOKQGWBYHV-YRNVUSSQSA-N 0 0 225.338 3.778 50 30 BHEARN O=C1c2ccccc2S/C1=C\c1ccco1 ZINC000000126480 344558562 /nfs/dbraw/zinc/55/85/62/344558562.db2.gz RBJUYMGFIGINOV-WQLSENKSSA-N 0 0 228.272 3.609 50 30 BHEARN C=C1N(c2ccc(Cl)cc2)C(=O)OC1(C)C ZINC000000128054 355891632 /nfs/dbraw/zinc/89/16/32/355891632.db2.gz BYFMZBBWOMBIJC-UHFFFAOYSA-N 0 0 237.686 3.589 50 30 BHEARN Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1F ZINC000000128566 178757172 /nfs/dbraw/zinc/75/71/72/178757172.db2.gz CFXVEXHKXDYTSV-UHFFFAOYSA-N 0 0 247.313 3.819 50 30 BHEARN N#C[C@H](CC(=O)c1cccs1)c1ccccc1 ZINC000000129204 181063450 /nfs/dbraw/zinc/06/34/50/181063450.db2.gz UZMGEGQXOOTBPS-LBPRGKRZSA-N 0 0 241.315 3.628 50 30 BHEARN N#C[C@@H](CC(=O)c1cccs1)c1ccccc1 ZINC000000129207 181053973 /nfs/dbraw/zinc/05/39/73/181053973.db2.gz UZMGEGQXOOTBPS-GFCCVEGCSA-N 0 0 241.315 3.628 50 30 BHEARN Cc1cc(C)c(C#N)c(Oc2ccc(F)cc2)n1 ZINC000000129457 385249417 /nfs/dbraw/zinc/24/94/17/385249417.db2.gz ZEMVGGBUGZVYQY-UHFFFAOYSA-N 0 0 242.253 3.502 50 30 BHEARN Cc1cccc(/N=C/c2ccc([N+](=O)[O-])s2)c1 ZINC000000130828 187244045 /nfs/dbraw/zinc/24/40/45/187244045.db2.gz JUZXKHLKEKEWPH-MDWZMJQESA-N 0 0 246.291 3.715 50 30 BHEARN COc1cc(C#N)c2ccc3ccccc3c2c1 ZINC000000133650 346578480 /nfs/dbraw/zinc/57/84/80/346578480.db2.gz LUFDEFZTDTXFCP-UHFFFAOYSA-N 0 0 233.270 3.873 50 30 BHEARN CC(C)/C(=N\O)c1ccc(C(C)C)cc1 ZINC000000136620 383833225 /nfs/dbraw/zinc/83/32/25/383833225.db2.gz PFQPDLZJPIKAAY-BUHFOSPRSA-N 0 0 205.301 3.644 50 30 BHEARN N#CCc1nc(-c2ccc(Cl)cc2)cs1 ZINC000000137837 188452321 /nfs/dbraw/zinc/45/23/21/188452321.db2.gz CECOBIWITUICNO-UHFFFAOYSA-N 0 0 234.711 3.530 50 30 BHEARN N#Cc1c(Cl)cccc1NCc1cccs1 ZINC000000139297 181074008 /nfs/dbraw/zinc/07/40/08/181074008.db2.gz SVNRPYWIGCPHQP-UHFFFAOYSA-N 0 0 248.738 3.885 50 30 BHEARN N#Cc1c(Cl)nc(Cl)c(Cl)c1Cl ZINC000000139445 181074172 /nfs/dbraw/zinc/07/41/72/181074172.db2.gz XLORIERFMJHASL-UHFFFAOYSA-N 0 0 241.892 3.567 50 30 BHEARN N#Cc1nc(Cl)c(Cl)c(Cl)c1Cl ZINC000000139448 181168194 /nfs/dbraw/zinc/16/81/94/181168194.db2.gz KFPBGJYBKSQIAI-UHFFFAOYSA-N 0 0 241.892 3.567 50 30 BHEARN N#Cc1ccc(/C=N/c2ccc(Cl)cc2)cc1 ZINC000000143277 188098757 /nfs/dbraw/zinc/09/87/57/188098757.db2.gz VATCYDHOZGUYKB-LICLKQGHSA-N 0 0 240.693 3.962 50 30 BHEARN N#Cc1cc(-c2ccccc2)oc1-n1cccc1 ZINC000000144009 181080466 /nfs/dbraw/zinc/08/04/66/181080466.db2.gz DHRZFQAQKZPEEW-UHFFFAOYSA-N 0 0 234.258 3.609 50 30 BHEARN O=C1/C(=C\c2ccco2)CC/C1=C/c1ccco1 ZINC000000144195 344566937 /nfs/dbraw/zinc/56/69/37/344566937.db2.gz UIVKNNAQRINTRE-HWAYABPNSA-N 0 0 240.258 3.703 50 30 BHEARN Oc1ccc(Cl)cc1/C=N/Cc1ccccc1 ZINC000000145518 183273785 /nfs/dbraw/zinc/27/37/85/183273785.db2.gz HFGUYEVGJIJJLH-MHWRWJLKSA-N 0 0 245.709 3.665 50 30 BHEARN Oc1ccc(Cl)cc1/C=N/c1ccccc1F ZINC000000145535 183274172 /nfs/dbraw/zinc/27/41/72/183274172.db2.gz ULFWXQFFPMLFML-LZYBPNLTSA-N 0 0 249.672 3.935 50 30 BHEARN Oc1ccc(Cl)cc1/C=N/c1ccc(F)cc1 ZINC000000145543 183273200 /nfs/dbraw/zinc/27/32/00/183273200.db2.gz MPCQIKVOULPDRF-LZYBPNLTSA-N 0 0 249.672 3.935 50 30 BHEARN CC(=CN=Nc1nccs1)Cc1ccccc1 ZINC000000147933 187811494 /nfs/dbraw/zinc/81/14/94/187811494.db2.gz IYIMSVMZCZNSOF-LFHBGGBDSA-N 0 0 243.335 3.644 50 30 BHEARN N#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000000155235 181085097 /nfs/dbraw/zinc/08/50/97/181085097.db2.gz CZKHHAOIHXHOSR-UHFFFAOYSA-N 0 0 239.118 3.596 50 30 BHEARN N#CCc1cccc(Oc2ccccc2)c1 ZINC000000155315 187244334 /nfs/dbraw/zinc/24/43/34/187244334.db2.gz DKGMALJGFUHPGB-UHFFFAOYSA-N 0 0 209.248 3.545 50 30 BHEARN N#CC1(c2ccc(F)cc2)CCCCC1 ZINC000000155778 181031347 /nfs/dbraw/zinc/03/13/47/181031347.db2.gz CXHLRVDEACWSNN-UHFFFAOYSA-N 0 0 203.260 3.551 50 30 BHEARN N#CCc1ccc(Oc2ccccc2)cc1 ZINC000000156222 188098443 /nfs/dbraw/zinc/09/84/43/188098443.db2.gz PCOVIPKFOQOPEH-UHFFFAOYSA-N 0 0 209.248 3.545 50 30 BHEARN N#CCc1c(Cl)ccc(Cl)c1Cl ZINC000000157022 181047492 /nfs/dbraw/zinc/04/74/92/181047492.db2.gz ZUZLGSONCFESPE-UHFFFAOYSA-N 0 0 220.486 3.713 50 30 BHEARN CC(C)(C)c1cc(C#N)cc(C(C)(C)C)c1O ZINC000000157753 369362401 /nfs/dbraw/zinc/36/24/01/369362401.db2.gz AKXIIOLURNATOC-UHFFFAOYSA-N 0 0 231.339 3.859 50 30 BHEARN CC(=O)/C=C/c1c(Cl)cccc1Cl ZINC000000159576 187244110 /nfs/dbraw/zinc/24/41/10/187244110.db2.gz QUUBBGLIJLKARO-AATRIKPKSA-N 0 0 215.079 3.596 50 30 BHEARN N#CCc1ccccc1Oc1ccccc1 ZINC000000160379 342678294 /nfs/dbraw/zinc/67/82/94/342678294.db2.gz PCMQCXFXODBYGN-UHFFFAOYSA-N 0 0 209.248 3.545 50 30 BHEARN Cc1ccc(-c2snc(Cl)c2C#N)cc1 ZINC000000161503 178345323 /nfs/dbraw/zinc/34/53/23/178345323.db2.gz BUKXYCDRPWTESJ-UHFFFAOYSA-N 0 0 234.711 3.644 50 30 BHEARN N#CCc1csc2ccc(Cl)cc12 ZINC000000162018 188272410 /nfs/dbraw/zinc/27/24/10/188272410.db2.gz JTPXNKOVUOJIKL-UHFFFAOYSA-N 0 0 207.685 3.621 50 30 BHEARN N#Cc1c(F)cccc1Oc1ccc(F)cc1 ZINC000000162076 181077519 /nfs/dbraw/zinc/07/75/19/181077519.db2.gz NOPNZSQHYZPSSX-UHFFFAOYSA-N 0 0 231.201 3.629 50 30 BHEARN Cc1ccc(Oc2cccc(F)c2C#N)cc1 ZINC000000162080 178820494 /nfs/dbraw/zinc/82/04/94/178820494.db2.gz JLTWAYPSQIKWIL-UHFFFAOYSA-N 0 0 227.238 3.798 50 30 BHEARN Cc1ccc(COc2cccc(F)c2C#N)cc1 ZINC000000162085 369367224 /nfs/dbraw/zinc/36/72/24/369367224.db2.gz PYDSAKVFHVQAAD-UHFFFAOYSA-N 0 0 241.265 3.585 50 30 BHEARN CC(C)[C@@](C)(C#N)Nc1ccc(Cl)cc1 ZINC000000163182 517471954 /nfs/dbraw/zinc/47/19/54/517471954.db2.gz SIVMWLCPFNVNHN-GFCCVEGCSA-N 0 0 222.719 3.690 50 30 BHEARN CC(C)[C@](C)(C#N)Nc1ccc(Cl)cc1 ZINC000000163184 342678492 /nfs/dbraw/zinc/67/84/92/342678492.db2.gz SIVMWLCPFNVNHN-LBPRGKRZSA-N 0 0 222.719 3.690 50 30 BHEARN N#Cc1ccc2c(c1)Sc1ccccc1N2 ZINC000000163339 181132464 /nfs/dbraw/zinc/13/24/64/181132464.db2.gz PMWFJTLZEZSXEO-UHFFFAOYSA-N 0 0 224.288 3.766 50 30 BHEARN C[C@](C#N)(Nc1ccccc1)c1ccc(F)cc1 ZINC000000163424 383839403 /nfs/dbraw/zinc/83/94/03/383839403.db2.gz UKJUXHHRZMJXAA-OAHLLOKOSA-N 0 0 240.281 3.677 50 30 BHEARN C[C@@](C#N)(Nc1ccccc1)c1ccc(F)cc1 ZINC000000163426 176508465 /nfs/dbraw/zinc/50/84/65/176508465.db2.gz UKJUXHHRZMJXAA-HNNXBMFYSA-N 0 0 240.281 3.677 50 30 BHEARN N#Cc1ccccc1SCc1ccccc1 ZINC000000163471 187244339 /nfs/dbraw/zinc/24/43/39/187244339.db2.gz LCVQODRQKCOTDJ-UHFFFAOYSA-N 0 0 225.316 3.851 50 30 BHEARN N#Cc1c(Cl)c(Cl)nc(Cl)c1Cl ZINC000000163565 181072269 /nfs/dbraw/zinc/07/22/69/181072269.db2.gz WQGYOIRZZWUJJU-UHFFFAOYSA-N 0 0 241.892 3.567 50 30 BHEARN C=CC[C@H]([NH2+]Cc1ccccc1)c1ccc(C)o1 ZINC000000163945 347666395 /nfs/dbraw/zinc/66/63/95/347666395.db2.gz WFIGJCTWOAHUNI-HNNXBMFYSA-N 0 0 241.334 3.995 50 30 BHEARN N#Cc1c(Cl)cc(C(F)(F)F)cc1Cl ZINC000000165139 181073853 /nfs/dbraw/zinc/07/38/53/181073853.db2.gz NCXSSFQXQAOREM-UHFFFAOYSA-N 0 0 240.011 3.884 50 30 BHEARN N#Cc1c(Cl)cc(Cl)cc1Cl ZINC000000167063 181073256 /nfs/dbraw/zinc/07/32/56/181073256.db2.gz PGODHCIOIPODFE-UHFFFAOYSA-N 0 0 206.459 3.518 50 30 BHEARN Cc1ccc(Sc2ccc(N)cc2C#N)cc1 ZINC000000167361 388608389 /nfs/dbraw/zinc/60/83/89/388608389.db2.gz MPGSZAWAWIUJLX-UHFFFAOYSA-N 0 0 240.331 3.600 50 30 BHEARN C=C1SC(Nc2cccc(C)c2)=NC1(C)C ZINC000000167433 342679023 /nfs/dbraw/zinc/67/90/23/342679023.db2.gz BJPODPFNQSXTOS-UHFFFAOYSA-N 0 0 232.352 3.611 50 30 BHEARN Cc1ccc(Oc2ccc(C#N)cc2)c(C)c1 ZINC000000168020 388608839 /nfs/dbraw/zinc/60/88/39/388608839.db2.gz MZLPDCXQIXHLSL-UHFFFAOYSA-N 0 0 223.275 3.967 50 30 BHEARN N#Cc1cccnc1Sc1ccc(Cl)cc1 ZINC000000168905 181153956 /nfs/dbraw/zinc/15/39/56/181153956.db2.gz LQAGWDVUYVFWDO-UHFFFAOYSA-N 0 0 246.722 3.758 50 30 BHEARN N#Cc1cc(-c2ccc(Cl)cc2)cnc1Cl ZINC000000169453 181080883 /nfs/dbraw/zinc/08/08/83/181080883.db2.gz LZLIPWXJWNAMQJ-UHFFFAOYSA-N 0 0 249.100 3.927 50 30 BHEARN N#Cc1cc(-c2cccc(Cl)c2)cnc1Cl ZINC000000169666 181080588 /nfs/dbraw/zinc/08/05/88/181080588.db2.gz HNQIKWUGARDOPP-UHFFFAOYSA-N 0 0 249.100 3.927 50 30 BHEARN N#Cc1cc2ccc([N+](=O)[O-])cc2c2ccccc12 ZINC000000173354 181094376 /nfs/dbraw/zinc/09/43/76/181094376.db2.gz DIDXRDMKHGDXSK-UHFFFAOYSA-N 0 0 248.241 3.773 50 30 BHEARN N#CC(C#N)(Cc1ccccc1)Cc1ccccc1 ZINC000000173417 181026089 /nfs/dbraw/zinc/02/60/89/181026089.db2.gz JADMXLFKLCCZRC-UHFFFAOYSA-N 0 0 246.313 3.505 50 30 BHEARN N#C[C@H](Cc1ccccc1)Sc1ccccc1 ZINC000000173527 181064145 /nfs/dbraw/zinc/06/41/45/181064145.db2.gz YMXOXWHWWTXKCQ-HNNXBMFYSA-N 0 0 239.343 3.914 50 30 BHEARN N#C[C@@H](Cc1ccccc1)Sc1ccccc1 ZINC000000173528 181055472 /nfs/dbraw/zinc/05/54/72/181055472.db2.gz YMXOXWHWWTXKCQ-OAHLLOKOSA-N 0 0 239.343 3.914 50 30 BHEARN O=C(/C=C/Sc1ccccn1)c1ccccc1 ZINC000000174134 383838671 /nfs/dbraw/zinc/83/86/71/383838671.db2.gz ZXQCIPKFTIOUPQ-PKNBQFBNSA-N 0 0 241.315 3.570 50 30 BHEARN Cc1cccc(NC2=CC(=O)CC(C)(C)C2)c1 ZINC000000186150 388584067 /nfs/dbraw/zinc/58/40/67/388584067.db2.gz FSWZTHYTZCBJJA-UHFFFAOYSA-N 0 0 229.323 3.680 50 30 BHEARN Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 ZINC000000186162 342679358 /nfs/dbraw/zinc/67/93/58/342679358.db2.gz AUTYGHSAKXEUSV-UHFFFAOYSA-N 0 0 229.323 3.680 50 30 BHEARN Cc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1C ZINC000000186173 342679557 /nfs/dbraw/zinc/67/95/57/342679557.db2.gz NUWDOBHDAOIZDT-UHFFFAOYSA-N 0 0 243.350 3.988 50 30 BHEARN CCc1ccc(NC2=CC(=O)CC(C)(C)C2)cc1 ZINC000000186197 171820007 /nfs/dbraw/zinc/82/00/07/171820007.db2.gz OYIPHOCMOHVNTH-UHFFFAOYSA-N 0 0 243.350 3.934 50 30 BHEARN N#C[C@H]1CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000000188853 181069435 /nfs/dbraw/zinc/06/94/35/181069435.db2.gz SAEKWFLEYGZHHO-MRVPVSSYSA-N 0 0 230.698 3.765 50 30 BHEARN N#C[C@@H]1CCCc2c3cc(Cl)ccc3[nH]c21 ZINC000000188855 181060998 /nfs/dbraw/zinc/06/09/98/181060998.db2.gz SAEKWFLEYGZHHO-QMMMGPOBSA-N 0 0 230.698 3.765 50 30 BHEARN c1ccc2sc(N=NC3CCCC3)nc2c1 ZINC000000192790 384454507 /nfs/dbraw/zinc/45/45/07/384454507.db2.gz IPSWZQGHBLDAKY-UHFFFAOYSA-N 0 0 231.324 3.638 50 30 BHEARN Cc1cc(C)c(C#N)c(Nc2ccccc2C)n1 ZINC000000198374 177838326 /nfs/dbraw/zinc/83/83/26/177838326.db2.gz JVUSGBZYLIGXOD-UHFFFAOYSA-N 0 0 237.306 3.622 50 30 BHEARN C=C(C)Cn1c2ccccc2nc1-c1ccco1 ZINC000000203378 344638012 /nfs/dbraw/zinc/63/80/12/344638012.db2.gz IKQZFIHSWZGFFM-UHFFFAOYSA-N 0 0 238.290 3.872 50 30 BHEARN CC1(C)C[C@](CC#N)(c2ccc(F)cc2)CCO1 ZINC000000209731 187582894 /nfs/dbraw/zinc/58/28/94/187582894.db2.gz DPDHQPZJMMVGIJ-OAHLLOKOSA-N 0 0 247.313 3.566 50 30 BHEARN CC1(C)C[C@@](CC#N)(c2ccc(F)cc2)CCO1 ZINC000000209733 167990742 /nfs/dbraw/zinc/99/07/42/167990742.db2.gz DPDHQPZJMMVGIJ-HNNXBMFYSA-N 0 0 247.313 3.566 50 30 BHEARN N#Cc1cn(Cc2ccccc2)c2ccccc12 ZINC000000209757 181161905 /nfs/dbraw/zinc/16/19/05/181161905.db2.gz DMYNZVMECAXLQU-UHFFFAOYSA-N 0 0 232.286 3.561 50 30 BHEARN CC(C)(C)C(=O)/C=C/c1ccc(Cl)cc1 ZINC000000225433 383845971 /nfs/dbraw/zinc/84/59/71/383845971.db2.gz LXJZYHPGRKBVGF-RMKNXTFCSA-N 0 0 222.715 3.968 50 30 BHEARN CCOc1ccc2c3c(cccc13)C(=O)C=C2C ZINC000000225613 342680734 /nfs/dbraw/zinc/68/07/34/342680734.db2.gz MKNDSAMBNFQTRY-UHFFFAOYSA-N 0 0 238.286 3.838 50 30 BHEARN N#Cc1ccc(/C=C/c2ccc(C#N)cc2)cc1 ZINC000000225705 383845705 /nfs/dbraw/zinc/84/57/05/383845705.db2.gz RNIZPDIBRXCMRD-OWOJBTEDSA-N 0 0 230.270 3.600 50 30 BHEARN Oc1ccc2ccccc2c1/C=N/c1cccnc1 ZINC000000226996 183284953 /nfs/dbraw/zinc/28/49/53/183284953.db2.gz URFRPBXPIPHXNL-WOJGMQOQSA-N 0 0 248.285 3.691 50 30 BHEARN C(=N/c1cccc2ccccc21)\c1ccncc1 ZINC000000236806 166230006 /nfs/dbraw/zinc/23/00/06/166230006.db2.gz ZNQLPWVSUFBNSP-LDADJPATSA-N 0 0 232.286 3.985 50 30 BHEARN C=C(C)C1OCC2(CO1)[C@H](C)C=C(C)C[C@@H]2C ZINC000000238602 383967163 /nfs/dbraw/zinc/96/71/63/383967163.db2.gz DAGLQUMYAOZWKG-DNDYEEKYSA-N 0 0 236.355 3.544 50 30 BHEARN C=C(C)C1OCC2(CO1)[C@H](C)C=C(C)C[C@H]2C ZINC000000238604 188225514 /nfs/dbraw/zinc/22/55/14/188225514.db2.gz DAGLQUMYAOZWKG-LMRVLLHPSA-N 0 0 236.355 3.544 50 30 BHEARN C=C(C)C1OCC2(CO1)[C@@H](C)C=C(C)C[C@@H]2C ZINC000000238605 188407377 /nfs/dbraw/zinc/40/73/77/188407377.db2.gz DAGLQUMYAOZWKG-HESLUPGFSA-N 0 0 236.355 3.544 50 30 BHEARN C=C(C)C1OCC2(CO1)[C@H](C)CC(C)=C[C@@H]2C ZINC000000238606 188225022 /nfs/dbraw/zinc/22/50/22/188225022.db2.gz DAGLQUMYAOZWKG-ZUJMUWTESA-N 0 0 236.355 3.544 50 30 BHEARN C=CCn1c2ccccc2nc1-c1ccccc1 ZINC000000238949 355893946 /nfs/dbraw/zinc/89/39/46/355893946.db2.gz XTTAWWYPJOIWHV-UHFFFAOYSA-N 0 0 234.302 3.889 50 30 BHEARN C=CCn1c2ccccc2nc1Cc1ccccc1 ZINC000000239720 386604378 /nfs/dbraw/zinc/60/43/78/386604378.db2.gz UJBUPEPHKJLUEM-UHFFFAOYSA-N 0 0 248.329 3.813 50 30 BHEARN CCOc1ccc(/C=N/c2ccccc2)c(O)c1 ZINC000000240755 342681199 /nfs/dbraw/zinc/68/11/99/342681199.db2.gz OYLXRUQQHRPGQJ-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN CC1(C)CC(=O)C2=C(C1)Nc1ccccc1S2 ZINC000000241306 383844918 /nfs/dbraw/zinc/84/49/18/383844918.db2.gz KVFVBTRWHZAXNS-UHFFFAOYSA-N 0 0 245.347 3.805 50 30 BHEARN Cc1ccc([C@@]2(CC#N)CCOC(C)(C)C2)cc1 ZINC000000244158 385279435 /nfs/dbraw/zinc/27/94/35/385279435.db2.gz HMCMXGAKKRTKED-INIZCTEOSA-N 0 0 243.350 3.736 50 30 BHEARN Cc1ccc([C@]2(CC#N)CCOC(C)(C)C2)cc1 ZINC000000244161 343269250 /nfs/dbraw/zinc/26/92/50/343269250.db2.gz HMCMXGAKKRTKED-MRXNPFEDSA-N 0 0 243.350 3.736 50 30 BHEARN CCOc1ccc(/C=N/c2ccc(O)cc2)cc1 ZINC000000244733 344657973 /nfs/dbraw/zinc/65/79/73/344657973.db2.gz SPTASZZUGLAYNA-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN COc1ccc(/N=C/c2ccccc2F)cc1 ZINC000000244773 175050161 /nfs/dbraw/zinc/05/01/61/175050161.db2.gz JUMQFXPGGQRHQF-MHWRWJLKSA-N 0 0 229.254 3.585 50 30 BHEARN Fc1ccc(/N=C/c2ccccc2F)cc1 ZINC000000244785 344658771 /nfs/dbraw/zinc/65/87/71/344658771.db2.gz BIMHNTXJHWKSLM-CXUHLZMHSA-N 0 0 217.218 3.715 50 30 BHEARN Cc1ccc(/N=C/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000000245209 178359889 /nfs/dbraw/zinc/35/98/89/178359889.db2.gz GSOZSSDYIVFJRF-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN CC1(C)C[C@](CC#N)(Cc2ccccc2)CCO1 ZINC000000245482 188272767 /nfs/dbraw/zinc/27/27/67/188272767.db2.gz WYWKEYZLXBPMSU-INIZCTEOSA-N 0 0 243.350 3.718 50 30 BHEARN CC1(C)C[C@@](CC#N)(Cc2ccccc2)CCO1 ZINC000000245486 344659147 /nfs/dbraw/zinc/65/91/47/344659147.db2.gz WYWKEYZLXBPMSU-MRXNPFEDSA-N 0 0 243.350 3.718 50 30 BHEARN Cc1cc(-c2ccccc2)c(C#N)c(=S)[nH]1 ZINC000000245792 369373003 /nfs/dbraw/zinc/37/30/03/369373003.db2.gz SOTKVCNAYQJPMJ-UHFFFAOYSA-N 0 0 226.304 3.591 50 30 BHEARN CC(C)c1ccc(-c2ccc(C#N)cc2)nc1 ZINC000000246210 344659806 /nfs/dbraw/zinc/65/98/06/344659806.db2.gz QIMVROCXUUXFTM-UHFFFAOYSA-N 0 0 222.291 3.744 50 30 BHEARN C[C@H](/[NH+]=C/c1ccc(O)cc1)c1ccccc1 ZINC000000246311 344659737 /nfs/dbraw/zinc/65/97/37/344659737.db2.gz ROZHGGKQXAOVMK-JASJWYONSA-N 0 0 225.291 3.572 50 30 BHEARN C[C@@H](/[NH+]=C/c1ccc(O)cc1)c1ccccc1 ZINC000000246316 344659835 /nfs/dbraw/zinc/65/98/35/344659835.db2.gz ROZHGGKQXAOVMK-PILJQMSFSA-N 0 0 225.291 3.572 50 30 BHEARN N#CC1(c2ccc(Cl)cc2)CCCC1 ZINC000000246416 188453596 /nfs/dbraw/zinc/45/35/96/188453596.db2.gz TXVNBTOIDITCBF-UHFFFAOYSA-N 0 0 205.688 3.675 50 30 BHEARN Cc1ccsc1/C=C1\Cc2ccccc2C1=O ZINC000000247112 344659841 /nfs/dbraw/zinc/65/98/41/344659841.db2.gz DSNSUKZGVLADOZ-FMIVXFBMSA-N 0 0 240.327 3.879 50 30 BHEARN O=C1/C(=C/c2ccco2)CC[C@H]1C1CCCC1 ZINC000000247252 344659729 /nfs/dbraw/zinc/65/97/29/344659729.db2.gz OQFRGYCOKGRHSG-WONIAPNHSA-N 0 0 230.307 3.832 50 30 BHEARN O=C1/C(=C/c2ccco2)CC[C@@H]1C1CCCC1 ZINC000000247267 344659473 /nfs/dbraw/zinc/65/94/73/344659473.db2.gz OQFRGYCOKGRHSG-IEZBTEQYSA-N 0 0 230.307 3.832 50 30 BHEARN C=CCc1c(C)nc2ccccc2c1Cl ZINC000000247852 344659747 /nfs/dbraw/zinc/65/97/47/344659747.db2.gz 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BHEARN Cc1ccc(C)c(/N=C/c2ccc([N+](=O)[O-])o2)c1 ZINC000000261143 383847755 /nfs/dbraw/zinc/84/77/55/383847755.db2.gz ZHYLXXGUHWSCGX-RIYZIHGNSA-N 0 0 244.250 3.555 50 30 BHEARN Oc1ccccc1/C=N/c1ccc2ncccc2c1 ZINC000000261982 183300773 /nfs/dbraw/zinc/30/07/73/183300773.db2.gz SVTZUXNEUAIBSQ-WOJGMQOQSA-N 0 0 248.285 3.691 50 30 BHEARN C=C[C@@H](C)CC[C@@H]1OC(C)(C)OC1(C)C ZINC000000265518 188099557 /nfs/dbraw/zinc/09/95/57/188099557.db2.gz SINVOSHMYMFFRE-MNOVXSKESA-N 0 0 212.333 3.519 50 30 BHEARN C=C[C@H](C)CC[C@@H]1OC(C)(C)OC1(C)C ZINC000000265519 386605264 /nfs/dbraw/zinc/60/52/64/386605264.db2.gz SINVOSHMYMFFRE-QWRGUYRKSA-N 0 0 212.333 3.519 50 30 BHEARN C=C[C@@H](C)CC[C@H]1OC(C)(C)OC1(C)C ZINC000000265521 383848970 /nfs/dbraw/zinc/84/89/70/383848970.db2.gz SINVOSHMYMFFRE-GHMZBOCLSA-N 0 0 212.333 3.519 50 30 BHEARN C=C[C@H](C)CC[C@H]1OC(C)(C)OC1(C)C ZINC000000265522 386604686 /nfs/dbraw/zinc/60/46/86/386604686.db2.gz SINVOSHMYMFFRE-WDEREUQCSA-N 0 0 212.333 3.519 50 30 BHEARN CC1C=C(C=Nc2ccccc2)C(=O)S1 ZINC000000270934 642765041 /nfs/dbraw/zinc/76/50/41/642765041.db2.gz BJJXNOIJVHRFST-MDWZMJQESA-N 0 0 217.293 3.513 50 30 BHEARN Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])cc1 ZINC000000271066 179243970 /nfs/dbraw/zinc/24/39/70/179243970.db2.gz RQFFMSIFMJMNTN-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN Oc1cccc(/C=N/c2ccc(Cl)cc2)c1O ZINC000000283158 183287628 /nfs/dbraw/zinc/28/76/28/183287628.db2.gz YSKDSXHNNKVTGV-OVCLIPMQSA-N 0 0 247.681 3.502 50 30 BHEARN O=C1C=C(Nc2cccc3ccccc32)CCC1 ZINC000000284174 342682146 /nfs/dbraw/zinc/68/21/46/342682146.db2.gz ROEDTQBQKAUASI-UHFFFAOYSA-N 0 0 237.302 3.889 50 30 BHEARN Cc1ccc(/C=N/c2ccc(C#N)cc2)s1 ZINC000000288368 342682310 /nfs/dbraw/zinc/68/23/10/342682310.db2.gz MEXGSVSJAJWMRG-OQLLNIDSSA-N 0 0 226.304 3.679 50 30 BHEARN CC1(C)C[C@@H]([C@@H](CC#N)c2ccccc2)CCO1 ZINC000000288900 344676027 /nfs/dbraw/zinc/67/60/27/344676027.db2.gz CXUZVNXBMDSHBB-GJZGRUSLSA-N 0 0 243.350 3.889 50 30 BHEARN CC1(C)C[C@H]([C@@H](CC#N)c2ccccc2)CCO1 ZINC000000288901 191108998 /nfs/dbraw/zinc/10/89/98/191108998.db2.gz CXUZVNXBMDSHBB-CABCVRRESA-N 0 0 243.350 3.889 50 30 BHEARN CC1(C)C[C@@H]([C@H](CC#N)c2ccccc2)CCO1 ZINC000000288902 167978805 /nfs/dbraw/zinc/97/88/05/167978805.db2.gz CXUZVNXBMDSHBB-LSDHHAIUSA-N 0 0 243.350 3.889 50 30 BHEARN CC1(C)C[C@H]([C@H](CC#N)c2ccccc2)CCO1 ZINC000000288903 191108853 /nfs/dbraw/zinc/10/88/53/191108853.db2.gz CXUZVNXBMDSHBB-HUUCEWRRSA-N 0 0 243.350 3.889 50 30 BHEARN C(=N/c1cccc2ccccc21)\c1ccccn1 ZINC000000292010 343269255 /nfs/dbraw/zinc/26/92/55/343269255.db2.gz VBBATYHGUOPKGG-LDADJPATSA-N 0 0 232.286 3.985 50 30 BHEARN CCSc1nc(-c2ccccc2)ccc1C#N ZINC000000292926 342682424 /nfs/dbraw/zinc/68/24/24/342682424.db2.gz VYZBWLJFHAQVCY-UHFFFAOYSA-N 0 0 240.331 3.732 50 30 BHEARN Cc1sc(/N=C/c2ccccc2)c(C#N)c1C ZINC000000295423 344679607 /nfs/dbraw/zinc/67/96/07/344679607.db2.gz SFQQOXRDRLOXRC-CXUHLZMHSA-N 0 0 240.331 3.987 50 30 BHEARN CC(C)(C)c1cc(/C=N/O)c(O)c(C(C)(C)C)c1 ZINC000000297390 383853474 /nfs/dbraw/zinc/85/34/74/383853474.db2.gz OLGWQHUJCKJMLI-CXUHLZMHSA-N 0 0 249.354 3.795 50 30 BHEARN COc1ccc(/N=C/c2ccccc2C)cc1 ZINC000000297556 175049711 /nfs/dbraw/zinc/04/97/11/175049711.db2.gz OXQUWDQGHIIBTM-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN Cc1cccc(/N=C/c2ccccc2[N+](=O)[O-])c1 ZINC000000298056 342682656 /nfs/dbraw/zinc/68/26/56/342682656.db2.gz KXHHRNAVZKQZRE-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN Cc1ccc(/N=C/c2ccccc2[N+](=O)[O-])cc1 ZINC000000298169 178359884 /nfs/dbraw/zinc/35/98/84/178359884.db2.gz YKRSQWCMPJDBOD-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN Cc1ccccc1/C=N/c1cccc([N+](=O)[O-])c1 ZINC000000298223 179244366 /nfs/dbraw/zinc/24/43/66/179244366.db2.gz WTKHVMFKGIRZGZ-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN Cc1ccc(/N=C/c2ccccc2C)c(O)c1 ZINC000000298322 178359737 /nfs/dbraw/zinc/35/97/37/178359737.db2.gz FADHMUOVAQGCPW-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(NC(=S)NC2CCCC2)c(C)c1 ZINC000000306195 178709776 /nfs/dbraw/zinc/70/97/76/178709776.db2.gz YBCMFEJAAHOTDD-UHFFFAOYSA-N 0 0 248.395 3.944 50 30 BHEARN Cc1ccc(NC(=S)c2ccncc2)c(C)c1 ZINC000000310849 178360009 /nfs/dbraw/zinc/36/00/09/178360009.db2.gz QBXXBKMXSBABBH-UHFFFAOYSA-N 0 0 242.347 3.707 50 30 BHEARN C=C(C)[C@H]1CCC(C)=C1CC/C(C)=N\O ZINC000000321788 642768063 /nfs/dbraw/zinc/76/80/63/642768063.db2.gz VFPXOSMLLKRTKH-POKNLVKOSA-N 0 0 207.317 3.919 50 30 BHEARN C=C(C)[C@@H]1CCC(C)=C1CC/C(C)=N\O ZINC000000321796 642767493 /nfs/dbraw/zinc/76/74/93/642767493.db2.gz VFPXOSMLLKRTKH-PBBNAPBQSA-N 0 0 207.317 3.919 50 30 BHEARN N#Cc1ccccc1Sc1ccccc1 ZINC000000332464 350085620 /nfs/dbraw/zinc/08/56/20/350085620.db2.gz XLUBZYPWTQDHNU-UHFFFAOYSA-N 0 0 211.289 3.709 50 30 BHEARN Cc1nc(Cl)c(C#N)c2c1C(C)(C)CCC2 ZINC000000337235 369381834 /nfs/dbraw/zinc/38/18/34/369381834.db2.gz UEOAYTFJURIQRV-UHFFFAOYSA-N 0 0 234.730 3.529 50 30 BHEARN Cc1cccc2sc(C#N)c(Cl)c21 ZINC000000338818 179234530 /nfs/dbraw/zinc/23/45/30/179234530.db2.gz 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BHEARN N#C[C@H]1c2ccccc2CSc2ccccc21 ZINC000000347378 181070879 /nfs/dbraw/zinc/07/08/79/181070879.db2.gz YQCZBDVYQPTZFJ-AWEZNQCLSA-N 0 0 237.327 3.948 50 30 BHEARN N#C[C@@H]1c2ccccc2CSc2ccccc21 ZINC000000347379 181061823 /nfs/dbraw/zinc/06/18/23/181061823.db2.gz YQCZBDVYQPTZFJ-CQSZACIVSA-N 0 0 237.327 3.948 50 30 BHEARN CSc1nc(C)cc(-c2ccccc2)c1C#N ZINC000000348729 384102431 /nfs/dbraw/zinc/10/24/31/384102431.db2.gz XJOZAPDWTIVYHT-UHFFFAOYSA-N 0 0 240.331 3.651 50 30 BHEARN Cc1cc2ncn(/N=C/c3ccccc3)c2cc1C ZINC000000348759 178305041 /nfs/dbraw/zinc/30/50/41/178305041.db2.gz ILVUQVADSLRIET-VCHYOVAHSA-N 0 0 249.317 3.535 50 30 BHEARN Cc1ccc(/N=C2\CCc3cccc(O)c32)cc1 ZINC000000349577 178359305 /nfs/dbraw/zinc/35/93/05/178359305.db2.gz HQMDLGICZFBOOB-SAPNQHFASA-N 0 0 237.302 3.768 50 30 BHEARN CC(C)=CC(=O)C=C(C)c1cccs1 ZINC000000352488 190969830 /nfs/dbraw/zinc/96/98/30/190969830.db2.gz ALOLZRKRTJHIHL-NTMALXAHSA-N 0 0 206.310 3.687 50 30 BHEARN C=C(C)Cn1c2ccccc2nc1C(F)(F)F ZINC000000352683 355895125 /nfs/dbraw/zinc/89/51/25/355895125.db2.gz ZVAZSZZOCVLDJZ-UHFFFAOYSA-N 0 0 240.228 3.631 50 30 BHEARN Cc1ccc(/C=N/c2cc(C)ccc2O)cc1 ZINC000000356449 342684648 /nfs/dbraw/zinc/68/46/48/342684648.db2.gz VNYZXNKQSBAMBS-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN N#Cc1ccccc1/N=C/c1cccc(Cl)c1 ZINC000000356492 181144268 /nfs/dbraw/zinc/14/42/68/181144268.db2.gz BNKQBKDKDXTEMM-LICLKQGHSA-N 0 0 240.693 3.962 50 30 BHEARN C[C@H]1CCCC(=C\c2ccccc2)/C1=N/O ZINC000000357037 177069267 /nfs/dbraw/zinc/06/92/67/177069267.db2.gz SCVPFVRZISYFAS-PDTUNUPCSA-N 0 0 215.296 3.720 50 30 BHEARN Cc1cccc(/C=N/c2cc(C)ccc2O)c1 ZINC000000357318 383858516 /nfs/dbraw/zinc/85/85/16/383858516.db2.gz QFAHNPMQMRLXKF-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1cc(-c2ccccc2)nc(Cl)c1C#N ZINC000000359247 369383977 /nfs/dbraw/zinc/38/39/77/369383977.db2.gz ZVHUQSOEUQZWBF-UHFFFAOYSA-N 0 0 228.682 3.582 50 30 BHEARN CC(C)(C)C#CC(=O)c1ccc(Cl)cc1 ZINC000000359561 344726867 /nfs/dbraw/zinc/72/68/67/344726867.db2.gz PYDKUHADBWFJEA-UHFFFAOYSA-N 0 0 220.699 3.572 50 30 BHEARN COc1ccccc1/C=N/c1ccccc1F ZINC000000361351 175315652 /nfs/dbraw/zinc/31/56/52/175315652.db2.gz YLUQKPZUYNXOGC-MHWRWJLKSA-N 0 0 229.254 3.585 50 30 BHEARN C=CCc1c(C)nc2ccc(OC)cc2c1Cl ZINC000000366157 344731774 /nfs/dbraw/zinc/73/17/74/344731774.db2.gz GTTHFIIWHDXRCY-UHFFFAOYSA-N 0 0 247.725 3.934 50 30 BHEARN N#Cc1ccc(/C=C/c2ccc(F)cc2)cc1 ZINC000000382901 386010591 /nfs/dbraw/zinc/01/05/91/386010591.db2.gz HTRCAWLMLSLFPI-OWOJBTEDSA-N 0 0 223.250 3.868 50 30 BHEARN Oc1ccccc1/C=N/c1nccc2ccccc21 ZINC000000386451 183299103 /nfs/dbraw/zinc/29/91/03/183299103.db2.gz XJAQXZBZCNORKG-WOJGMQOQSA-N 0 0 248.285 3.691 50 30 BHEARN N#Cc1ccc(SCc2ccccc2)cc1 ZINC000000387569 188099245 /nfs/dbraw/zinc/09/92/45/188099245.db2.gz OSFPURHZZWDHNR-UHFFFAOYSA-N 0 0 225.316 3.851 50 30 BHEARN COc1cc2c(cc1C#N)C(C)(C)CCC2(C)C ZINC000000391400 175020574 /nfs/dbraw/zinc/02/05/74/175020574.db2.gz CBYIKJWLSMZHFB-UHFFFAOYSA-N 0 0 243.350 3.916 50 30 BHEARN N#Cc1cccc(Sc2ccccc2)c1C#N ZINC000000392305 188273607 /nfs/dbraw/zinc/27/36/07/188273607.db2.gz CAUWFTZWRWFKAG-UHFFFAOYSA-N 0 0 236.299 3.581 50 30 BHEARN N#Cc1ccc(Sc2ccccc2)cc1C#N ZINC000000392307 534797912 /nfs/dbraw/zinc/79/79/12/534797912.db2.gz DONGQQAAIOHUPL-UHFFFAOYSA-N 0 0 236.299 3.581 50 30 BHEARN C=C(C)[C@@H]1CC[C@@H](C(=C)C)OC(C)(C(=C)C)O1 ZINC000000393166 187537974 /nfs/dbraw/zinc/53/79/74/187537974.db2.gz VUCBSNDYZQYPPE-KBPBESRZSA-N 0 0 236.355 3.995 50 30 BHEARN C=C(C)[C@H]1CC[C@H](C(=C)C)OC(C)(C(=C)C)O1 ZINC000000393167 355894737 /nfs/dbraw/zinc/89/47/37/355894737.db2.gz VUCBSNDYZQYPPE-ZIAGYGMSSA-N 0 0 236.355 3.995 50 30 BHEARN N#CC[C@@H](c1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000000394141 181044945 /nfs/dbraw/zinc/04/49/45/181044945.db2.gz VMGJZNFGBHNTEV-IRXDYDNUSA-N 0 0 246.313 3.991 50 30 BHEARN C=CCN(CC=C)C(=O)Nc1ccc(C)cc1C ZINC000000395273 166330035 /nfs/dbraw/zinc/33/00/35/166330035.db2.gz VYCSIPKDQFNARP-UHFFFAOYSA-N 0 0 244.338 3.509 50 30 BHEARN C=CCN(CC=C)C(=O)Nc1cc(C)ccc1C ZINC000000396618 166330334 /nfs/dbraw/zinc/33/03/34/166330334.db2.gz GEFKIFQNNMLKEQ-UHFFFAOYSA-N 0 0 244.338 3.509 50 30 BHEARN C=CCN(CC=C)C(=O)Nc1cccc(C)c1C ZINC000000396750 166330322 /nfs/dbraw/zinc/33/03/22/166330322.db2.gz YYVDSXHUOXOQQT-UHFFFAOYSA-N 0 0 244.338 3.509 50 30 BHEARN C=CCN(CC=C)C(=O)Nc1c(C)cccc1C ZINC000000396769 136221622 /nfs/dbraw/zinc/22/16/22/136221622.db2.gz ACCZGCSXUFHALO-UHFFFAOYSA-N 0 0 244.338 3.509 50 30 BHEARN C=CCN(CC=C)C(=O)Nc1cc(C)cc(C)c1 ZINC000000397179 166329757 /nfs/dbraw/zinc/32/97/57/166329757.db2.gz MJSMWHMKKIFEQT-UHFFFAOYSA-N 0 0 244.338 3.509 50 30 BHEARN C=CCN(CC=C)C(=O)Nc1ccc(C)c(C)c1 ZINC000000397207 166329941 /nfs/dbraw/zinc/32/99/41/166329941.db2.gz QJCMKOKBOSXQRZ-UHFFFAOYSA-N 0 0 244.338 3.509 50 30 BHEARN C=CCn1c(=S)sc2ccccc21 ZINC000000404866 355895832 /nfs/dbraw/zinc/89/58/32/355895832.db2.gz MQEGGYFWBHVHGB-UHFFFAOYSA-N 0 0 207.323 3.618 50 30 BHEARN N#CC[C@@H](Oc1ccccc1)c1ccccc1 ZINC000000404991 181045150 /nfs/dbraw/zinc/04/51/50/181045150.db2.gz RXSVDKSZSJVKDQ-OAHLLOKOSA-N 0 0 223.275 3.720 50 30 BHEARN N#CC[C@H](Oc1ccccc1)c1ccccc1 ZINC000000404992 181045748 /nfs/dbraw/zinc/04/57/48/181045748.db2.gz RXSVDKSZSJVKDQ-HNNXBMFYSA-N 0 0 223.275 3.720 50 30 BHEARN Cc1cc(-c2cccs2)c(C#N)c(=S)[nH]1 ZINC000000405912 369388127 /nfs/dbraw/zinc/38/81/27/369388127.db2.gz AJMSNHGKNZFNOS-UHFFFAOYSA-N 0 0 232.333 3.653 50 30 BHEARN N#Cc1ccc(-c2ccc(Br)cc2)o1 ZINC000000406173 181095499 /nfs/dbraw/zinc/09/54/99/181095499.db2.gz GJJXDBAOTCRRSG-UHFFFAOYSA-N 0 0 248.079 3.581 50 30 BHEARN Cc1ccc(C#N)c(SCc2ccccc2)n1 ZINC000000408241 178366747 /nfs/dbraw/zinc/36/67/47/178366747.db2.gz CKBNNFANXLGUHT-UHFFFAOYSA-N 0 0 240.331 3.554 50 30 BHEARN COc1ccc(C[C@@H](C#N)c2ccccc2)cc1 ZINC000000410130 175115263 /nfs/dbraw/zinc/11/52/63/175115263.db2.gz GNYOWWNROKVNEL-HNNXBMFYSA-N 0 0 237.302 3.545 50 30 BHEARN COc1ccc(C[C@H](C#N)c2ccccc2)cc1 ZINC000000410131 175116481 /nfs/dbraw/zinc/11/64/81/175116481.db2.gz GNYOWWNROKVNEL-OAHLLOKOSA-N 0 0 237.302 3.545 50 30 BHEARN CCSc1nc2ccc(C)cc2cc1C#N ZINC000000422142 369391780 /nfs/dbraw/zinc/39/17/80/369391780.db2.gz SXBKKLXEZAPRAG-UHFFFAOYSA-N 0 0 228.320 3.527 50 30 BHEARN Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1 ZINC000000433200 183266973 /nfs/dbraw/zinc/26/69/73/183266973.db2.gz QNBYXBOWHMRRAX-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN Cc1cc(/C=N/O)c(C)n1-c1ccc(Cl)cc1 ZINC000000447447 345770243 /nfs/dbraw/zinc/77/02/43/345770243.db2.gz BPKVFWNNTMLSOT-OVCLIPMQSA-N 0 0 248.713 3.556 50 30 BHEARN Cc1ccc(C(=O)C=CNc2ccccc2)cc1 ZINC000000449051 178368305 /nfs/dbraw/zinc/36/83/05/178368305.db2.gz YZEYIBPDPOTVSC-VAWYXSNFSA-N 0 0 237.302 3.804 50 30 BHEARN O=C(C=CNc1ccccc1F)c1ccccc1 ZINC000000449448 181834428 /nfs/dbraw/zinc/83/44/28/181834428.db2.gz HDYIWOGWVGEDPF-ZHACJKMWSA-N 0 0 241.265 3.634 50 30 BHEARN CC(C)c1ccc(NC2=CC(=O)CCC2)cc1 ZINC000000462378 342688078 /nfs/dbraw/zinc/68/80/78/342688078.db2.gz UITLCMDHFZRSSC-UHFFFAOYSA-N 0 0 229.323 3.859 50 30 BHEARN Cc1c(Cl)cccc1NC1=CC(=O)CCC1 ZINC000000462900 342687909 /nfs/dbraw/zinc/68/79/09/342687909.db2.gz VMWSQKYLZIZIKQ-UHFFFAOYSA-N 0 0 235.714 3.697 50 30 BHEARN Cc1ccc(C(=O)C=CNc2cccc(C)c2)o1 ZINC000000467325 179120395 /nfs/dbraw/zinc/12/03/95/179120395.db2.gz XUXWBDAEXHYWOF-CMDGGOBGSA-N 0 0 241.290 3.705 50 30 BHEARN Cc1ccc(C(=O)C=CNc2cccc(F)c2)o1 ZINC000000467495 178369169 /nfs/dbraw/zinc/36/91/69/178369169.db2.gz AUDDGEYZWDQMAQ-BQYQJAHWSA-N 0 0 245.253 3.536 50 30 BHEARN C[C@@H]1CN=C(Nc2cccc3ccccc32)S1 ZINC000000478369 176323293 /nfs/dbraw/zinc/32/32/93/176323293.db2.gz QXBHTSCSNCJFDH-SNVBAGLBSA-N 0 0 242.347 3.552 50 30 BHEARN Cc1csc(-c2ccc(C)cc2)c1C#N ZINC000000478627 178345042 /nfs/dbraw/zinc/34/50/42/178345042.db2.gz KBPCJOUIRGEBCW-UHFFFAOYSA-N 0 0 213.305 3.904 50 30 BHEARN Cc1cc(C)cc(Oc2ccc(C#N)c(C#N)c2)c1 ZINC000000482197 177913903 /nfs/dbraw/zinc/91/39/03/177913903.db2.gz UEIPUPNZGKOUOL-UHFFFAOYSA-N 0 0 248.285 3.839 50 30 BHEARN Cc1ccc(/N=C/c2ccc(O)cc2)cc1C ZINC000000487336 178360397 /nfs/dbraw/zinc/36/03/97/178360397.db2.gz DLVBEDRLFHKVQQ-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN CCOc1ccc(/N=C/c2ccc(O)cc2)cc1 ZINC000000493582 356359224 /nfs/dbraw/zinc/35/92/24/356359224.db2.gz MEYXUKYINZWWBO-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN COc1ccccc1/C=N/c1ccc(C)cc1 ZINC000000498757 175315492 /nfs/dbraw/zinc/31/54/92/175315492.db2.gz XDXCHEHKQLVTAR-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN Cc1ccc2[nH]c3c(c2c1)CCCC[C@@H]3C#N ZINC000000499846 346898750 /nfs/dbraw/zinc/89/87/50/346898750.db2.gz QVROILQNDUZVMF-LLVKDONJSA-N 0 0 224.307 3.810 50 30 BHEARN Cc1ccc2[nH]c3c(c2c1)CCCC[C@H]3C#N ZINC000000499847 346898703 /nfs/dbraw/zinc/89/87/03/346898703.db2.gz QVROILQNDUZVMF-NSHDSACASA-N 0 0 224.307 3.810 50 30 BHEARN N#CC[C@H](Cc1ccccc1)c1ccco1 ZINC000000506185 181046169 /nfs/dbraw/zinc/04/61/69/181046169.db2.gz RTNXWLTVKIKACG-CYBMUJFWSA-N 0 0 211.264 3.520 50 30 BHEARN N#CC[C@@H](Cc1ccccc1)c1ccco1 ZINC000000506186 188334551 /nfs/dbraw/zinc/33/45/51/188334551.db2.gz RTNXWLTVKIKACG-ZDUSSCGKSA-N 0 0 211.264 3.520 50 30 BHEARN Cc1ccc([C@@H](CC#N)c2ccco2)cc1 ZINC000000507287 385271942 /nfs/dbraw/zinc/27/19/42/385271942.db2.gz UUQOJLZOKMVYPY-CYBMUJFWSA-N 0 0 211.264 3.634 50 30 BHEARN Cc1ccc([C@H](CC#N)c2ccco2)cc1 ZINC000000507288 346936143 /nfs/dbraw/zinc/93/61/43/346936143.db2.gz UUQOJLZOKMVYPY-ZDUSSCGKSA-N 0 0 211.264 3.634 50 30 BHEARN N#Cc1cc(-c2ccc(Cl)cc2Cl)no1 ZINC000000508168 181080557 /nfs/dbraw/zinc/08/05/57/181080557.db2.gz QTPCVMQSRYOJKI-UHFFFAOYSA-N 0 0 239.061 3.520 50 30 BHEARN C=C(C)Cn1c2ccccc2nc1C(C)C ZINC000000509979 346943245 /nfs/dbraw/zinc/94/32/45/346943245.db2.gz YCZDBGAMZLESGI-UHFFFAOYSA-N 0 0 214.312 3.736 50 30 BHEARN CCn1c(/C=N/c2ccccc2)nc2ccccc21 ZINC000000516954 172130318 /nfs/dbraw/zinc/13/03/18/172130318.db2.gz NBGUWHZAIUEEMI-SFQUDFHCSA-N 0 0 249.317 3.807 50 30 BHEARN Cc1ccc(/C=C/C(=O)/C=C/c2ccc(C)o2)o1 ZINC000000517697 346958824 /nfs/dbraw/zinc/95/88/24/346958824.db2.gz PISDKWAWFIZQNA-NXZHAISVSA-N 0 0 242.274 3.785 50 30 BHEARN CC(C)(C)[C@H]1CCc2[nH]c(=S)c(C#N)cc2C1 ZINC000000520684 385435417 /nfs/dbraw/zinc/43/54/17/385435417.db2.gz RZDNWUJMAFHRDK-NSHDSACASA-N 0 0 246.379 3.767 50 30 BHEARN CC(C)(C)[C@@H]1CCc2[nH]c(=S)c(C#N)cc2C1 ZINC000000520685 322809785 /nfs/dbraw/zinc/80/97/85/322809785.db2.gz RZDNWUJMAFHRDK-LLVKDONJSA-N 0 0 246.379 3.767 50 30 BHEARN Cc1ccc(C)n1-c1sc(C)c(C)c1C#N ZINC000000531614 342689488 /nfs/dbraw/zinc/68/94/88/342689488.db2.gz WDYUNUCVUSFZSB-UHFFFAOYSA-N 0 0 230.336 3.644 50 30 BHEARN CC(C)[C@H]1C[C@](CC#N)(c2ccccc2)CCO1 ZINC000000548962 347001278 /nfs/dbraw/zinc/00/12/78/347001278.db2.gz JKIHFQQSJHYZMT-HZPDHXFCSA-N 0 0 243.350 3.673 50 30 BHEARN CC(C)[C@@H]1C[C@](CC#N)(c2ccccc2)CCO1 ZINC000000548963 188332005 /nfs/dbraw/zinc/33/20/05/188332005.db2.gz JKIHFQQSJHYZMT-JKSUJKDBSA-N 0 0 243.350 3.673 50 30 BHEARN CC(C)[C@H]1C[C@@](CC#N)(c2ccccc2)CCO1 ZINC000000548964 347000772 /nfs/dbraw/zinc/00/07/72/347000772.db2.gz JKIHFQQSJHYZMT-CVEARBPZSA-N 0 0 243.350 3.673 50 30 BHEARN CC(C)[C@@H]1C[C@@](CC#N)(c2ccccc2)CCO1 ZINC000000548965 187985818 /nfs/dbraw/zinc/98/58/18/187985818.db2.gz JKIHFQQSJHYZMT-HOTGVXAUSA-N 0 0 243.350 3.673 50 30 BHEARN Cc1cccc(C)c1Oc1ccc(C#N)c(C#N)c1 ZINC000000555915 179049798 /nfs/dbraw/zinc/04/97/98/179049798.db2.gz LJUVUOSWARAIBZ-UHFFFAOYSA-N 0 0 248.285 3.839 50 30 BHEARN N#Cc1cccc(/N=C/c2cccc(Cl)c2)c1 ZINC000000561321 181134594 /nfs/dbraw/zinc/13/45/94/181134594.db2.gz KVXAOSBRLDBYJB-LICLKQGHSA-N 0 0 240.693 3.962 50 30 BHEARN Cc1cccc(/C=N/c2cccc(C#N)c2)c1 ZINC000000561330 188273299 /nfs/dbraw/zinc/27/32/99/188273299.db2.gz ISLUBGZGJLEURO-GZTJUZNOSA-N 0 0 220.275 3.617 50 30 BHEARN Oc1ccc(/C=N/c2ccc(Cl)cc2)cc1O ZINC000000561350 183267379 /nfs/dbraw/zinc/26/73/79/183267379.db2.gz LCOKEDZUTVJLKM-OVCLIPMQSA-N 0 0 247.681 3.502 50 30 BHEARN C=CCn1c2ccccc2nc1C(C)(C)C ZINC000000561394 355897160 /nfs/dbraw/zinc/89/71/60/355897160.db2.gz WLIRSLMNCFWNRR-UHFFFAOYSA-N 0 0 214.312 3.520 50 30 BHEARN CCOc1ccccc1/C=N/c1cccc(O)c1 ZINC000000566872 342690388 /nfs/dbraw/zinc/69/03/88/342690388.db2.gz SATRVNOEIDPIFG-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN Cc1cccc(/C=N/c2ccccc2C#N)c1 ZINC000000566873 383875233 /nfs/dbraw/zinc/87/52/33/383875233.db2.gz HUJAGHHZYIHIBT-GZTJUZNOSA-N 0 0 220.275 3.617 50 30 BHEARN Oc1cccc(/C=N/c2ccc(Cl)cc2)c1 ZINC000000571114 183288514 /nfs/dbraw/zinc/28/85/14/183288514.db2.gz SQUINBCHDKWKPM-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN COc1ccc(/N=C/c2ccc(C)cc2)cc1 ZINC000000571413 175049617 /nfs/dbraw/zinc/04/96/17/175049617.db2.gz UFPMTVFOMMJDMG-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN C=CCn1c2ccccc2nc1-c1cccs1 ZINC000000572385 355897295 /nfs/dbraw/zinc/89/72/95/355897295.db2.gz BOIULSZITPGODO-UHFFFAOYSA-N 0 0 240.331 3.951 50 30 BHEARN C=C(C)Cn1c(CC(C)C)nc2ccccc21 ZINC000000572579 347054375 /nfs/dbraw/zinc/05/43/75/347054375.db2.gz ROHWRTSZRCYCIV-UHFFFAOYSA-N 0 0 228.339 3.811 50 30 BHEARN C=CCn1c2ccccc2nc1CC(C)(C)C ZINC000000572589 386607448 /nfs/dbraw/zinc/60/74/48/386607448.db2.gz VBWWTSFJJGQXRB-UHFFFAOYSA-N 0 0 228.339 3.811 50 30 BHEARN CCOc1ccc(/N=C/c2ccccc2)cc1 ZINC000000575191 170535502 /nfs/dbraw/zinc/53/55/02/170535502.db2.gz HCWVEGYBZIFTKU-FOWTUZBSSA-N 0 0 225.291 3.836 50 30 BHEARN Clc1ccc(/N=C/c2ccco2)cc1 ZINC000000575933 356360314 /nfs/dbraw/zinc/36/03/14/356360314.db2.gz CBMIDHRPAHWIMC-MDWZMJQESA-N 0 0 205.644 3.684 50 30 BHEARN COc1ccc(/N=C/c2ccc(F)cc2)cc1 ZINC000000581318 175049651 /nfs/dbraw/zinc/04/96/51/175049651.db2.gz RAXZKIAJTMJMLN-MHWRWJLKSA-N 0 0 229.254 3.585 50 30 BHEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1cccs1 ZINC000000585414 356360279 /nfs/dbraw/zinc/36/02/79/356360279.db2.gz ISJOPSXWNJNGGY-MDWZMJQESA-N 0 0 246.291 3.715 50 30 BHEARN Cc1ccc([N+](=O)[O-])cc1/N=C/c1ccccc1 ZINC000000587386 342690746 /nfs/dbraw/zinc/69/07/46/342690746.db2.gz NCHSWBSVBRGBAA-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN O=C(C=CNc1ccc(Cl)cc1)c1ccco1 ZINC000000608704 383877714 /nfs/dbraw/zinc/87/77/14/383877714.db2.gz BLQLNHWNKSKQKT-BQYQJAHWSA-N 0 0 247.681 3.742 50 30 BHEARN COc1ccc([C@@H](CC#N)c2ccccc2)cc1 ZINC000000616652 188100201 /nfs/dbraw/zinc/10/02/01/188100201.db2.gz BEUQLDWAMFIMQY-INIZCTEOSA-N 0 0 237.302 3.741 50 30 BHEARN COc1ccc([C@H](CC#N)c2ccccc2)cc1 ZINC000000616654 259300793 /nfs/dbraw/zinc/30/07/93/259300793.db2.gz BEUQLDWAMFIMQY-MRXNPFEDSA-N 0 0 237.302 3.741 50 30 BHEARN C=C1N(c2cccc(Cl)c2)C(=O)OC1(C)C ZINC000000617524 386614961 /nfs/dbraw/zinc/61/49/61/386614961.db2.gz PCPWYLAWNWKKEA-UHFFFAOYSA-N 0 0 237.686 3.589 50 30 BHEARN N#Cc1cc(-c2cccc(Cl)c2Cl)no1 ZINC000000904089 181080624 /nfs/dbraw/zinc/08/06/24/181080624.db2.gz XKUVLARNPMDYRN-UHFFFAOYSA-N 0 0 239.061 3.520 50 30 BHEARN CCOc1ccc(C#Cc2ccc(C)cc2)cc1 ZINC000000970971 355900875 /nfs/dbraw/zinc/90/08/75/355900875.db2.gz DURDZFYGFXPFAV-UHFFFAOYSA-N 0 0 236.314 3.794 50 30 BHEARN N#CC(c1ccc(F)cc1)c1ccc(F)cc1 ZINC000000971639 181027998 /nfs/dbraw/zinc/02/79/98/181027998.db2.gz JPKIYKWSYBYKIS-UHFFFAOYSA-N 0 0 229.229 3.620 50 30 BHEARN CCCc1ccc(C#Cc2ccc(C#N)cc2)cc1 ZINC000000976663 188225099 /nfs/dbraw/zinc/22/50/99/188225099.db2.gz XYKIAQGTAAEFIJ-UHFFFAOYSA-N 0 0 245.325 3.911 50 30 BHEARN O=C(/C=C/Sc1ccccn1)c1cccs1 ZINC000000978379 385707063 /nfs/dbraw/zinc/70/70/63/385707063.db2.gz BMCLAVVXDBSCLV-RMKNXTFCSA-N 0 0 247.344 3.632 50 30 BHEARN O=C1c2ccccc2CC/C1=C\c1ccccc1 ZINC000001036032 342696147 /nfs/dbraw/zinc/69/61/47/342696147.db2.gz JNRAEZULKWNOQO-NTCAYCPXSA-N 0 0 234.298 3.899 50 30 BHEARN O=C1c2ccccc2CC/C1=C/c1ccccc1 ZINC000001036033 368063263 /nfs/dbraw/zinc/06/32/63/368063263.db2.gz JNRAEZULKWNOQO-QINSGFPZSA-N 0 0 234.298 3.899 50 30 BHEARN Cc1ccc(C#Cc2ccc(C)cc2)cc1 ZINC000001037158 368609003 /nfs/dbraw/zinc/60/90/03/368609003.db2.gz OFDOCXDLDQXWIX-UHFFFAOYSA-N 0 0 206.288 3.703 50 30 BHEARN Cc1cc(C#N)c2c(c1)-c1ccccc1CC2 ZINC000001038977 350990112 /nfs/dbraw/zinc/99/01/12/350990112.db2.gz UAEHPWMNGHXJFD-UHFFFAOYSA-N 0 0 219.287 3.632 50 30 BHEARN Cc1c2cc(Cl)ccc2sc1C(=O)CC#N ZINC000001040581 346431554 /nfs/dbraw/zinc/43/15/54/346431554.db2.gz GKBSBDOPRUFLHK-UHFFFAOYSA-N 0 0 249.722 3.960 50 30 BHEARN O=C1c2ccccc2C/C1=C/[C@@H]1CC=CCC1 ZINC000001041966 342696256 /nfs/dbraw/zinc/69/62/56/342696256.db2.gz GNSRLPKYMBQBLK-XTCQQWIJSA-N 0 0 224.303 3.708 50 30 BHEARN O=C1c2ccccc2C/C1=C/[C@H]1CC=CCC1 ZINC000001041968 342696036 /nfs/dbraw/zinc/69/60/36/342696036.db2.gz GNSRLPKYMBQBLK-GVIGZQTCSA-N 0 0 224.303 3.708 50 30 BHEARN O=C1c2ccccc2C/C1=C\c1ccccc1 ZINC000001043184 388592070 /nfs/dbraw/zinc/59/20/70/388592070.db2.gz ITHXOKQJEXLMKO-GXDHUFHOSA-N 0 0 220.271 3.509 50 30 BHEARN O=C1c2ccccc2C/C1=C/c1ccccc1 ZINC000001043185 346180782 /nfs/dbraw/zinc/18/07/82/346180782.db2.gz ITHXOKQJEXLMKO-UVTDQMKNSA-N 0 0 220.271 3.509 50 30 BHEARN N#C[C@H](Cc1ccccc1)c1ccccc1 ZINC000001044362 181063675 /nfs/dbraw/zinc/06/36/75/181063675.db2.gz DRONDEZXOJEUGU-HNNXBMFYSA-N 0 0 207.276 3.536 50 30 BHEARN N#C[C@@H](Cc1ccccc1)c1ccccc1 ZINC000001044363 181055163 /nfs/dbraw/zinc/05/51/63/181055163.db2.gz DRONDEZXOJEUGU-OAHLLOKOSA-N 0 0 207.276 3.536 50 30 BHEARN CC1(C)C(C)(C)C1(F)C#Cc1ccccc1 ZINC000001068228 167879736 /nfs/dbraw/zinc/87/97/36/167879736.db2.gz BALLLSWABDBDQN-UHFFFAOYSA-N 0 0 216.299 3.812 50 30 BHEARN O=C1C=CC(c2ccccc2)(c2ccccc2)CC1 ZINC000001081140 342697221 /nfs/dbraw/zinc/69/72/21/342697221.db2.gz LUFGFXHHSGISSL-UHFFFAOYSA-N 0 0 248.325 3.892 50 30 BHEARN C=C(C)[C@@H]1CCC2=CC(=O)C[C@@H](C)[C@]2(C)C1 ZINC000001081321 342697244 /nfs/dbraw/zinc/69/72/44/342697244.db2.gz WTOYNNBCKUYIKC-JMSVASOKSA-N 0 0 218.340 3.904 50 30 endogenous,in-man BHEARN N#CC1(c2ccc(Cl)cc2Cl)CC1 ZINC000001081503 357336353 /nfs/dbraw/zinc/33/63/53/357336353.db2.gz VDKKBWVLLSVWKI-UHFFFAOYSA-N 0 0 212.079 3.549 50 30 BHEARN Oc1ccccc1/C=N\c1ccc(F)c(Cl)c1 ZINC000001090680 183299083 /nfs/dbraw/zinc/29/90/83/183299083.db2.gz YQJKZORFKYYLMC-PXNMLYILSA-N 0 0 249.672 3.935 50 30 BHEARN Cc1oc(/N=C/c2ccc(C)cc2)c(C#N)c1C ZINC000001098508 188454219 /nfs/dbraw/zinc/45/42/19/188454219.db2.gz HSQNLBDQSRBCLJ-RQZCQDPDSA-N 0 0 238.290 3.827 50 30 BHEARN Cc1cc(NC2=CC(=O)CC(C)(C)C2)ccc1F ZINC000001112744 178152612 /nfs/dbraw/zinc/15/26/12/178152612.db2.gz UUODLDGZIRESMH-UHFFFAOYSA-N 0 0 247.313 3.819 50 30 BHEARN N#Cc1cc(Cl)ccc1OCc1ccccc1 ZINC000001126983 181086792 /nfs/dbraw/zinc/08/67/92/181086792.db2.gz QLVBAJBSHCGDDJ-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN N#Cc1cccc(-c2ccc(Cl)cc2)c1 ZINC000001257429 190970623 /nfs/dbraw/zinc/97/06/23/190970623.db2.gz NLYWRRITUDDJRO-UHFFFAOYSA-N 0 0 213.667 3.879 50 30 BHEARN N#Cc1ccc(-c2cccc(Cl)c2)cc1 ZINC000001258522 181094792 /nfs/dbraw/zinc/09/47/92/181094792.db2.gz MPNMDPMKZISVOK-UHFFFAOYSA-N 0 0 213.667 3.879 50 30 BHEARN N#Cc1ccccc1-c1cccc(Cl)c1 ZINC000001259331 181144179 /nfs/dbraw/zinc/14/41/79/181144179.db2.gz PQYNQKBYEZCGOX-UHFFFAOYSA-N 0 0 213.667 3.879 50 30 BHEARN CSc1ccc(-c2ccccc2C#N)cc1 ZINC000001259503 188273028 /nfs/dbraw/zinc/27/30/28/188273028.db2.gz FPPYLRPCUYIBLZ-UHFFFAOYSA-N 0 0 225.316 3.947 50 30 BHEARN N#Cc1ccccc1-c1ccc(Cl)cc1 ZINC000001259521 181144142 /nfs/dbraw/zinc/14/41/42/181144142.db2.gz ZNYVLXVPKPEZLG-UHFFFAOYSA-N 0 0 213.667 3.879 50 30 BHEARN CSc1ccc(-c2cccc(C#N)c2)cc1 ZINC000001259600 353110493 /nfs/dbraw/zinc/11/04/93/353110493.db2.gz YWSOBYWFXBMPSS-UHFFFAOYSA-N 0 0 225.316 3.947 50 30 BHEARN CCc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000001260186 353113840 /nfs/dbraw/zinc/11/38/40/353113840.db2.gz DLLIPJSMDJCZRF-UHFFFAOYSA-N 0 0 207.276 3.788 50 30 BHEARN N#Cc1ccc(-c2ccc(Cl)cc2)cc1 ZINC000001260202 181095169 /nfs/dbraw/zinc/09/51/69/181095169.db2.gz DVLCPRBAOHXYIQ-UHFFFAOYSA-N 0 0 213.667 3.879 50 30 BHEARN O=C1C=Cc2ccc(N3CCCC3)c3cccc1c23 ZINC000001283190 187299114 /nfs/dbraw/zinc/29/91/14/187299114.db2.gz MEZCOTKNCYIQPQ-UHFFFAOYSA-N 0 0 249.313 3.650 50 30 BHEARN C=C1OC(=O)O[C@]1(C)CC(C)(C)c1ccccc1 ZINC000001304700 355905415 /nfs/dbraw/zinc/90/54/15/355905415.db2.gz SYBPTHRDEOGBEV-OAHLLOKOSA-N 0 0 246.306 3.794 50 30 BHEARN C=C1OC(=O)O[C@@]1(C)CC(C)(C)c1ccccc1 ZINC000001304701 355905377 /nfs/dbraw/zinc/90/53/77/355905377.db2.gz SYBPTHRDEOGBEV-HNNXBMFYSA-N 0 0 246.306 3.794 50 30 BHEARN CC(C)(C)C1CCC(=NOC(=O)C2CC2)CC1 ZINC000001386238 353332682 /nfs/dbraw/zinc/33/26/82/353332682.db2.gz RQLGGSXDGJSIQU-UHFFFAOYSA-N 0 0 237.343 3.532 50 30 BHEARN Cc1ccc(Sc2ccc(C#N)cc2N)cc1 ZINC000001387496 386018087 /nfs/dbraw/zinc/01/80/87/386018087.db2.gz LIHSBHCLTABYTN-UHFFFAOYSA-N 0 0 240.331 3.600 50 30 BHEARN Cc1nc(Cl)c(C#N)cc1-c1ccccc1 ZINC000001388572 179986631 /nfs/dbraw/zinc/98/66/31/179986631.db2.gz IKKNXDBSPNSUOA-UHFFFAOYSA-N 0 0 228.682 3.582 50 30 BHEARN N#Cc1ccncc1Sc1ccc(Cl)cc1 ZINC000001389025 181160871 /nfs/dbraw/zinc/16/08/71/181160871.db2.gz RUJSXFWMSABFTA-UHFFFAOYSA-N 0 0 246.722 3.758 50 30 BHEARN N#Cc1c(Cl)nc(C2CC2)cc1C(F)(F)F ZINC000001393057 181072948 /nfs/dbraw/zinc/07/29/48/181072948.db2.gz PTRGOELLIOIXBJ-UHFFFAOYSA-N 0 0 246.619 3.503 50 30 BHEARN O=C(/C=C/c1ccco1)/C=C/c1ccccc1 ZINC000001398349 181839088 /nfs/dbraw/zinc/83/90/88/181839088.db2.gz RJNMUTDRDATJLP-BNFZFUHLSA-N 0 0 224.259 3.575 50 30 BHEARN Cc1ccc(C=CC(=O)Cc2ccccc2)cc1 ZINC000001400751 383897505 /nfs/dbraw/zinc/89/75/05/383897505.db2.gz PVXRCKOBYSFHAX-VAWYXSNFSA-N 0 0 236.314 3.820 50 30 BHEARN C/C(=N\O)[C@@H]1C[C@H]1c1ccc(C(C)C)cc1 ZINC000001405824 386265048 /nfs/dbraw/zinc/26/50/48/386265048.db2.gz DIRRYKFZMWOFDR-NCEVNFRTSA-N 0 0 217.312 3.764 50 30 BHEARN C#Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000001433258 355906237 /nfs/dbraw/zinc/90/62/37/355906237.db2.gz MAHIBRPXUPUAIF-UHFFFAOYSA-N 0 0 238.130 3.706 50 30 BHEARN N#Cc1ccc(-c2nc3ccccc3s2)cc1 ZINC000001433321 190971912 /nfs/dbraw/zinc/97/19/12/190971912.db2.gz FOURLJNIFQPOFD-UHFFFAOYSA-N 0 0 236.299 3.835 50 30 BHEARN Cc1ccc2c(c1)Oc1cc(C#N)c(C#N)cc1O2 ZINC000001443508 178948537 /nfs/dbraw/zinc/94/85/37/178948537.db2.gz LUTOCZOEIDFXAL-UHFFFAOYSA-N 0 0 248.241 3.636 50 30 BHEARN N#C[C@@H]1CC2c3ccccc3C1c1ccccc12 ZINC000001456191 181059173 /nfs/dbraw/zinc/05/91/73/181059173.db2.gz XPVVUQSODGYUPA-OSSATUEASA-N 0 0 231.298 3.807 50 30 BHEARN N#C[C@H]1CC2c3ccccc3C1c1ccccc12 ZINC000001456192 181067660 /nfs/dbraw/zinc/06/76/60/181067660.db2.gz XPVVUQSODGYUPA-LBWKMTJJSA-N 0 0 231.298 3.807 50 30 BHEARN Cc1cc(C(C)(C)C)cc(C)c1CC#N ZINC000001481364 383902760 /nfs/dbraw/zinc/90/27/60/383902760.db2.gz ZUXNULGHCOXCFL-UHFFFAOYSA-N 0 0 201.313 3.667 50 30 BHEARN C=CCN1Cc2ccccc2-c2ccccc2C1 ZINC000001481977 166361197 /nfs/dbraw/zinc/36/11/97/166361197.db2.gz NYGHGTMKALXFIA-UHFFFAOYSA-N 0 0 235.330 3.855 50 30 in-man BHEARN CCc1ccc(/N=C/c2ccccc2)cc1 ZINC000001501922 363130746 /nfs/dbraw/zinc/13/07/46/363130746.db2.gz GYHJPSGELDVDCC-FOWTUZBSSA-N 0 0 209.292 4.000 50 30 BHEARN O=C(/C=C/c1ccccc1)/C=C/c1ccccc1 ZINC000001504183 181839115 /nfs/dbraw/zinc/83/91/15/181839115.db2.gz WMKGGPCROCCUDY-PHEQNACWSA-N 0 0 234.298 3.982 50 30 in-vitro BHEARN CN(C)c1ccc(/C=C/c2ccc(C#N)cc2)cc1 ZINC000001504317 355908109 /nfs/dbraw/zinc/90/81/09/355908109.db2.gz HELBVOVIIVIHNT-ONEGZZNKSA-N 0 0 248.329 3.795 50 30 BHEARN C=C(C)C(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000001509109 386641314 /nfs/dbraw/zinc/64/13/14/386641314.db2.gz VCBRBUKGTWLJOB-UHFFFAOYSA-N 0 0 230.094 3.508 50 30 in-vitro BHEARN CC(=O)/C=C/[C@@H]1C(C)=CC[C@H](C)C1(C)C ZINC000001531537 190971198 /nfs/dbraw/zinc/97/11/98/190971198.db2.gz JZQOJFLIJNRDHK-MDQMCFMNSA-N 0 0 206.329 3.760 50 30 endogenous,in-man BHEARN CC(=O)/C=C/[C@@H]1C(C)=CC[C@@H](C)C1(C)C ZINC000001532231 342702516 /nfs/dbraw/zinc/70/25/16/342702516.db2.gz JZQOJFLIJNRDHK-UULPFXLMSA-N 0 0 206.329 3.760 50 30 endogenous,in-man BHEARN N#CCCn1c2ccccc2c2ccccc21 ZINC000001555498 342702846 /nfs/dbraw/zinc/70/28/46/342702846.db2.gz YAGSRHMFASEGPG-UHFFFAOYSA-N 0 0 220.275 3.708 50 30 BHEARN O=C1C=C(c2ccccc2)[C@@H](c2ccccc2)C1 ZINC000001561818 342703121 /nfs/dbraw/zinc/70/31/21/342703121.db2.gz JDBDZYFLZFNDLM-QGZVFWFLSA-N 0 0 234.298 3.827 50 30 BHEARN O=C(/C=C/C=C/c1ccccc1)c1ccco1 ZINC000001568776 387754657 /nfs/dbraw/zinc/75/46/57/387754657.db2.gz WGZYMAVQZOPSBA-LUZURFALSA-N 0 0 224.259 3.732 50 30 BHEARN C=CCOc1ccc(Cl)cc1Cl ZINC000001577273 188225520 /nfs/dbraw/zinc/22/55/20/188225520.db2.gz PGFLETJYXQVZSD-UHFFFAOYSA-N 0 0 203.068 3.558 50 30 BHEARN N#Cc1ccc(-c2ccccc2)cc1Cl ZINC000001577663 181094758 /nfs/dbraw/zinc/09/47/58/181094758.db2.gz IMWQWLRTJSOMIT-UHFFFAOYSA-N 0 0 213.667 3.879 50 30 BHEARN C=C(C)COc1ccc(C)cc1Br ZINC000001578079 386640122 /nfs/dbraw/zinc/64/01/22/386640122.db2.gz AOZJFZHICRGAOX-UHFFFAOYSA-N 0 0 241.128 3.712 50 30 BHEARN N#CC1(C2(C#N)CCCCC2)CCCCC1 ZINC000001580846 181028519 /nfs/dbraw/zinc/02/85/19/181028519.db2.gz VUYQPQKAKQWFEC-UHFFFAOYSA-N 0 0 216.328 3.935 50 30 BHEARN CCCCCCCCOC(=O)CC(C)C ZINC000001584039 574411272 /nfs/dbraw/zinc/41/12/72/574411272.db2.gz FUBGRVHGQADOJI-UHFFFAOYSA-N 0 0 214.349 3.936 50 30 endogenous,in-man BHEARN CCCCCCCCOC(=O)c1ccccn1 ZINC000001587738 383908815 /nfs/dbraw/zinc/90/88/15/383908815.db2.gz HYHXTSDISHWRAY-UHFFFAOYSA-N 0 0 235.327 3.599 50 30 BHEARN Clc1ccc(C#Cc2ccccc2)cc1 ZINC000001599899 386641504 /nfs/dbraw/zinc/64/15/04/386641504.db2.gz YMZAAGCDWVIPNL-UHFFFAOYSA-N 0 0 212.679 3.740 50 30 BHEARN CCCCCCCCOC(=O)c1ccc(N)cc1 ZINC000001605337 168654483 /nfs/dbraw/zinc/65/44/83/168654483.db2.gz XOEUGELJHSUYGP-UHFFFAOYSA-N 0 0 249.354 3.786 50 30 BHEARN CCCCCCCC(=O)OCCCC ZINC000001608549 342705817 /nfs/dbraw/zinc/70/58/17/342705817.db2.gz PSXNDMJWRZYVTM-UHFFFAOYSA-N 0 0 200.322 3.690 50 30 in-vitro,metabolite BHEARN Cc1ccc([C@@H](C#N)c2ccccc2)cc1 ZINC000001608618 383912124 /nfs/dbraw/zinc/91/21/24/383912124.db2.gz UQHKVXGCTXUYFU-HNNXBMFYSA-N 0 0 207.276 3.651 50 30 BHEARN CCCCCCCC(=O)OCC(C)C ZINC000001608724 358137959 /nfs/dbraw/zinc/13/79/59/358137959.db2.gz CFQRBRGFNFRMBD-UHFFFAOYSA-N 0 0 200.322 3.546 50 30 in-man BHEARN CCCCCCCCC(=O)NCc1ccco1 ZINC000001623567 383916630 /nfs/dbraw/zinc/91/66/30/383916630.db2.gz GEOLNLWCLNDIFB-UHFFFAOYSA-N 0 0 237.343 3.646 50 30 BHEARN N#Cc1c2ccccc2cc2ccccc12 ZINC000001634270 181079615 /nfs/dbraw/zinc/07/96/15/181079615.db2.gz KEQZHLAEKAVZLY-UHFFFAOYSA-N 0 0 203.244 3.865 50 30 BHEARN CCCCCCCCOc1ccccn1 ZINC000001635633 342706611 /nfs/dbraw/zinc/70/66/11/342706611.db2.gz YRRNIRAKWMOLTK-UHFFFAOYSA-N 0 0 207.317 3.821 50 30 BHEARN CCC(=O)/C=C/[C@@H]1C(C)=CCCC1(C)C ZINC000001640047 168196720 /nfs/dbraw/zinc/19/67/20/168196720.db2.gz VPKMGDRERYMTJX-MMQHEFTJSA-N 0 0 206.329 3.904 50 30 endogenous,in-man BHEARN CCCCCCCCCC(=O)OCC ZINC000001648324 574411342 /nfs/dbraw/zinc/41/13/42/574411342.db2.gz RGXWDWUGBIJHDO-UHFFFAOYSA-N 0 0 200.322 3.690 50 30 endogenous,in-man BHEARN C=CCSc1ccc(Br)cc1 ZINC000001651917 356364336 /nfs/dbraw/zinc/36/43/36/356364336.db2.gz YJSJZKBPRLJLPC-UHFFFAOYSA-N 0 0 229.142 3.727 50 30 BHEARN CC(=O)/C(=C/c1ccccc1)c1ccccc1 ZINC000001660042 187583685 /nfs/dbraw/zinc/58/36/85/187583685.db2.gz PXTNHINUEHWZIX-VBKFSLOCSA-N 0 0 222.287 3.816 50 30 BHEARN O=C1C=CC(c2ccccc2)(c2ccccc2)C=C1 ZINC000001664292 363322178 /nfs/dbraw/zinc/32/21/78/363322178.db2.gz JUOUFRXTZODGAN-UHFFFAOYSA-N 0 0 246.309 3.668 50 30 BHEARN CCCCCCCCOC(=O)c1cccnc1 ZINC000001674347 136207343 /nfs/dbraw/zinc/20/73/43/136207343.db2.gz TYBQVEHLLOHMLT-UHFFFAOYSA-N 0 0 235.327 3.599 50 30 BHEARN CCCCCCCCCCOC(C)=O ZINC000001677799 574411382 /nfs/dbraw/zinc/41/13/82/574411382.db2.gz NUPSHWCALHZGOV-UHFFFAOYSA-N 0 0 200.322 3.690 50 30 endogenous,in-man BHEARN CCCCCCCCCC(OC)OC ZINC000001677800 574411395 /nfs/dbraw/zinc/41/13/95/574411395.db2.gz NCRNCSZWOOYBQF-UHFFFAOYSA-N 0 0 202.338 3.746 50 30 endogenous,in-man BHEARN C=C[C@@](C)(CCC=C(C)C)OC(=O)CC ZINC000001677809 574411397 /nfs/dbraw/zinc/41/13/97/574411397.db2.gz WAQIIHCCEMGYKP-ZDUSSCGKSA-N 0 0 210.317 3.631 50 30 endogenous,in-man BHEARN C=CC(=O)OCCCCCCCCCC ZINC000001687320 342709313 /nfs/dbraw/zinc/70/93/13/342709313.db2.gz FWLDHHJLVGRRHD-UHFFFAOYSA-N 0 0 212.333 3.856 50 30 BHEARN N#Cc1ccc2c(c1)Nc1ccccc1S2 ZINC000001688610 181132630 /nfs/dbraw/zinc/13/26/30/181132630.db2.gz XZSIGWOVDPSPMG-UHFFFAOYSA-N 0 0 224.288 3.766 50 30 in-vitro BHEARN CCCCCCCC(=O)NCc1ccccc1 ZINC000001688731 534982034 /nfs/dbraw/zinc/98/20/34/534982034.db2.gz OCSIXVSXYFNTQS-UHFFFAOYSA-N 0 0 233.355 3.663 50 30 BHEARN N#Cc1cc2ccccc2c2ccccc12 ZINC000001689785 181094023 /nfs/dbraw/zinc/09/40/23/181094023.db2.gz CWFIYYOQYVYBPW-UHFFFAOYSA-N 0 0 203.244 3.865 50 30 BHEARN CCO[C@@H](CCC#N)c1ccc(Cl)cc1 ZINC000001690199 170477617 /nfs/dbraw/zinc/47/76/17/170477617.db2.gz VTJNWSPCFNYZEV-LBPRGKRZSA-N 0 0 223.703 3.721 50 30 BHEARN CC(C#N)(c1ccccc1)c1ccccc1 ZINC000001691314 188273797 /nfs/dbraw/zinc/27/37/97/188273797.db2.gz DPVHBXFSKLKYIQ-UHFFFAOYSA-N 0 0 207.276 3.516 50 30 BHEARN CCC(C#N)(c1ccccc1)c1ccccc1 ZINC000001691316 168260276 /nfs/dbraw/zinc/26/02/76/168260276.db2.gz NQCFFHSZJWFYEU-UHFFFAOYSA-N 0 0 221.303 3.906 50 30 BHEARN Cc1ccc([C@H](CCC#N)OC(C)C)cc1 ZINC000001691592 350934813 /nfs/dbraw/zinc/93/48/13/350934813.db2.gz AFVNASUMPFJDPV-AWEZNQCLSA-N 0 0 217.312 3.765 50 30 BHEARN CCCCCCCCCCOC(=O)CC#N ZINC000001696093 168650339 /nfs/dbraw/zinc/65/03/39/168650339.db2.gz FEPOSCQQECTWHH-UHFFFAOYSA-N 0 0 225.332 3.584 50 30 BHEARN CCCCCCCC(=O)c1ccc(O)cc1 ZINC000001696581 534982103 /nfs/dbraw/zinc/98/21/03/534982103.db2.gz GPDYSJOGSNWMDZ-UHFFFAOYSA-N 0 0 220.312 3.935 50 30 BHEARN CCCCCCCCCCCC[C@@H](O)CO ZINC000001696911 187245427 /nfs/dbraw/zinc/24/54/27/187245427.db2.gz DWANEFRJKWXRSG-CQSZACIVSA-N 0 0 230.392 3.651 50 30 in-vitro BHEARN CCCCCCCCOC(=O)C(C)C ZINC000001697402 574411434 /nfs/dbraw/zinc/41/14/34/574411434.db2.gz PQCYCHFQWMNQRJ-UHFFFAOYSA-N 0 0 200.322 3.546 50 30 endogenous,in-man BHEARN CCCCCCCCOC(=O)CCC ZINC000001697409 574411433 /nfs/dbraw/zinc/41/14/33/574411433.db2.gz PWLNAUNEAKQYLH-UHFFFAOYSA-N 0 0 200.322 3.690 50 30 endogenous,in-man BHEARN C=CCOc1c(C)cc(C)cc1/C=C/C ZINC000001697515 363322604 /nfs/dbraw/zinc/32/26/04/363322604.db2.gz PEPKGHHYUAMGBO-FNORWQNLSA-N 0 0 202.297 3.901 50 30 BHEARN N#CC1=C(N)Cc2ccccc2-c2ccccc21 ZINC000001698844 187245473 /nfs/dbraw/zinc/24/54/73/187245473.db2.gz UGFOMFGCDBVENN-OAHLLOKOSA-N 0 0 232.286 3.537 50 30 BHEARN C(=CN=Nc1ccccc1)Cc1ccccc1 ZINC000001704988 256510655 /nfs/dbraw/zinc/51/06/55/256510655.db2.gz WKFCGJZYIWAEEX-NJKRNUQASA-N 0 0 222.291 3.798 50 30 BHEARN CCCCCCCCCCCC(=O)N(C)C ZINC000001707969 168649635 /nfs/dbraw/zinc/64/96/35/168649635.db2.gz BDYUSDIJIDGWCY-UHFFFAOYSA-N 0 0 227.392 3.996 50 30 BHEARN N#C[C@@H]1CC1(c1ccccc1)c1ccccc1 ZINC000001709899 181058284 /nfs/dbraw/zinc/05/82/84/181058284.db2.gz DHLFXGMJDRNWME-HNNXBMFYSA-N 0 0 219.287 3.516 50 30 BHEARN Cc1ccc(/C=N/N=C/c2ccc(C)cc2)cc1 ZINC000001711885 178358372 /nfs/dbraw/zinc/35/83/72/178358372.db2.gz JDSLSASVXZTPLL-JYFOCSDGSA-N 0 0 236.318 3.756 50 30 BHEARN CCC(C)(C)C1=CC(=O)C(C(C)(C)CC)=CC1=O ZINC000001713760 168270923 /nfs/dbraw/zinc/27/09/23/168270923.db2.gz DHXFOYLEDAOQRR-UHFFFAOYSA-N 0 0 248.366 3.863 50 30 BHEARN C=C(C)[C@@H]1CC[C@@]2(C)CCC(=O)C=C2C1 ZINC000001715038 383927304 /nfs/dbraw/zinc/92/73/04/383927304.db2.gz NBEKVDFBSCFXPP-RISCZKNCSA-N 0 0 204.313 3.658 50 30 BHEARN CC1(C)CC(=O)C(=NNc2ccccc2)C(=O)C1 ZINC000001715972 387239547 /nfs/dbraw/zinc/23/95/47/387239547.db2.gz MBLHRGPIONZLQE-FOCLMDBBSA-N 0 0 244.294 3.929 50 30 BHEARN N#CC[C@H](c1ccccc1)[C@@H](C#N)c1ccccc1 ZINC000001717517 181046189 /nfs/dbraw/zinc/04/61/89/181046189.db2.gz VMGJZNFGBHNTEV-SJORKVTESA-N 0 0 246.313 3.991 50 30 BHEARN N#CC[C@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000001717518 181046309 /nfs/dbraw/zinc/04/63/09/181046309.db2.gz VMGJZNFGBHNTEV-IAGOWNOFSA-N 0 0 246.313 3.991 50 30 BHEARN N#CC[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000001717519 181044967 /nfs/dbraw/zinc/04/49/67/181044967.db2.gz VMGJZNFGBHNTEV-DLBZAZTESA-N 0 0 246.313 3.991 50 30 BHEARN C#C[C@](C)(O)CCC1=C(C)CCCC1(C)C ZINC000001718390 191943766 /nfs/dbraw/zinc/94/37/66/191943766.db2.gz VMTKSTKUXUTCLL-HNNXBMFYSA-N 0 0 220.356 3.677 50 30 BHEARN C(#Cc1ccccc1)/C=C/c1ccccc1 ZINC000001721768 166225825 /nfs/dbraw/zinc/22/58/25/166225825.db2.gz LHNRWGOBPNCPKQ-NTUHNPAUSA-N 0 0 204.272 3.752 50 30 BHEARN Cc1ccccc1/C=N/N=C/c1ccccc1C ZINC000001721795 179244136 /nfs/dbraw/zinc/24/41/36/179244136.db2.gz NCVDVHCGHMDCSY-JYFOCSDGSA-N 0 0 236.318 3.756 50 30 BHEARN O=C(C=Cc1ccccc1)Cc1ccccc1 ZINC000001724550 181839447 /nfs/dbraw/zinc/83/94/47/181839447.db2.gz QMDWBHJPUAOGHO-VAWYXSNFSA-N 0 0 222.287 3.512 50 30 BHEARN O=C1CCCC/C1=C\c1ccccc1Cl ZINC000001728371 346470663 /nfs/dbraw/zinc/47/06/63/346470663.db2.gz VHOKJFKVMITNLR-PKNBQFBNSA-N 0 0 220.699 3.867 50 30 BHEARN O=C1CCCC/C1=C\c1ccc(Cl)cc1 ZINC000001728373 357262462 /nfs/dbraw/zinc/26/24/62/357262462.db2.gz VTVVPTRDNLXHFT-PKNBQFBNSA-N 0 0 220.699 3.867 50 30 BHEARN C=CCOC(=O)Nc1cccc2ccccc21 ZINC000001732205 363323039 /nfs/dbraw/zinc/32/30/39/363323039.db2.gz OCJKIHKTMHNTRU-UHFFFAOYSA-N 0 0 227.263 3.574 50 30 BHEARN CCCCCCCCCC(=O)N(CC)CC ZINC000001733482 342711692 /nfs/dbraw/zinc/71/16/92/342711692.db2.gz OOYRLFIIUVBZSY-UHFFFAOYSA-N 0 0 227.392 3.996 50 30 BHEARN CCCCCCCCCCSCCO ZINC000001736663 342711925 /nfs/dbraw/zinc/71/19/25/342711925.db2.gz MWVYOMQTCFCPHY-UHFFFAOYSA-N 0 0 218.406 3.853 50 30 BHEARN N#CCOc1cc(Cl)c(Cl)cc1Cl ZINC000001738563 383933509 /nfs/dbraw/zinc/93/35/09/383933509.db2.gz MYTJZSJUEJWKNT-UHFFFAOYSA-N 0 0 236.485 3.549 50 30 BHEARN Cc1cccc(/C=C2\Cc3ccccc3C2=O)c1 ZINC000001757036 387519138 /nfs/dbraw/zinc/51/91/38/387519138.db2.gz VVLDMLRTNDUXKS-XNTDXEJSSA-N 0 0 234.298 3.817 50 30 BHEARN C=CCSc1ncnc2sc(C)c(C)c21 ZINC000001778599 166429022 /nfs/dbraw/zinc/42/90/22/166429022.db2.gz QZNSWPLVOZVRTB-UHFFFAOYSA-N 0 0 236.365 3.586 50 30 BHEARN N#CCC(c1ccccc1)c1ccccc1 ZINC000001841332 181034779 /nfs/dbraw/zinc/03/47/79/181034779.db2.gz INERKLNEVAZSCI-UHFFFAOYSA-N 0 0 207.276 3.732 50 30 BHEARN CCCCCCCCOC(=O)c1ccco1 ZINC000001849647 383938244 /nfs/dbraw/zinc/93/82/44/383938244.db2.gz WVTHGLPXSATJHZ-UHFFFAOYSA-N 0 0 224.300 3.797 50 30 endogenous,in-man BHEARN CCCCCCCCCC[N+](C)(C)[O-] ZINC000001849937 168650729 /nfs/dbraw/zinc/65/07/29/168650729.db2.gz ZRKZFNZPJKEWPC-UHFFFAOYSA-N 0 0 201.354 3.701 50 30 in-vivo BHEARN CCCCCCCCCCCOCCO ZINC000001850542 342713145 /nfs/dbraw/zinc/71/31/45/342713145.db2.gz KLMGMPDXSPSCOC-UHFFFAOYSA-N 0 0 216.365 3.526 50 30 BHEARN C=C[C@](C)(CCC=C(C)C)OC(=O)CC ZINC000001850986 574411647 /nfs/dbraw/zinc/41/16/47/574411647.db2.gz WAQIIHCCEMGYKP-CYBMUJFWSA-N 0 0 210.317 3.631 50 30 endogenous,in-man BHEARN CC(=O)/C=C/c1ccc(Cl)c(Cl)c1 ZINC000001869795 383939091 /nfs/dbraw/zinc/93/90/91/383939091.db2.gz HSKXQSBYMAGOIH-NSCUHMNNSA-N 0 0 215.079 3.596 50 30 BHEARN C=CCSc1nc(C)c2cc(C)ccc2n1 ZINC000001902077 188517925 /nfs/dbraw/zinc/51/79/25/188517925.db2.gz VPWKYMLVQSULOB-UHFFFAOYSA-N 0 0 230.336 3.525 50 30 BHEARN CC#CCCCCCC(=O)NCCCCCC ZINC000001907497 191114749 /nfs/dbraw/zinc/11/47/49/191114749.db2.gz OZIVWUNWBJZFHJ-UHFFFAOYSA-N 0 0 237.387 3.657 50 30 BHEARN CCCCCCCC(=O)c1ccc(N)cc1 ZINC000002000367 519967116 /nfs/dbraw/zinc/96/71/16/519967116.db2.gz IMQPGJKTCYTPEI-UHFFFAOYSA-N 0 0 219.328 3.812 50 30 BHEARN CCCCCCCOc1ccc(O)cc1 ZINC000002019847 342714425 /nfs/dbraw/zinc/71/44/25/342714425.db2.gz HZBABTUFXQLADL-UHFFFAOYSA-N 0 0 208.301 3.741 50 30 in-vitro BHEARN Fc1cc(C(F)(F)F)cc(C(F)(F)F)c1 ZINC000002022410 383944591 /nfs/dbraw/zinc/94/45/91/383944591.db2.gz ZBVDOILFQLAMEJ-UHFFFAOYSA-N 0 0 232.098 3.863 50 30 BHEARN C=CCn1c2ccccc2c2ccccc21 ZINC000002023137 355915558 /nfs/dbraw/zinc/91/55/58/355915558.db2.gz GHBQLFWTMLRYKN-UHFFFAOYSA-N 0 0 207.276 3.981 50 30 BHEARN CCCCCCCCOc1ccc(C(N)=O)cc1 ZINC000002030596 168654150 /nfs/dbraw/zinc/65/41/50/168654150.db2.gz DYRDRXDKCHCTMW-UHFFFAOYSA-N 0 0 249.354 3.525 50 30 BHEARN C=CCCCCCCCCC(=O)OCC ZINC000002031414 574411711 /nfs/dbraw/zinc/41/17/11/574411711.db2.gz FXNFFCMITPHEIT-UHFFFAOYSA-N 0 0 212.333 3.856 50 30 endogenous,in-man BHEARN CCCCCCCC(=O)OCCC(C)C ZINC000002038974 574411742 /nfs/dbraw/zinc/41/17/42/574411742.db2.gz XKWSWANXMRXDES-UHFFFAOYSA-N 0 0 214.349 3.936 50 30 endogenous,in-man BHEARN CCCCCCCCCCC(=O)OC ZINC000002039284 168649405 /nfs/dbraw/zinc/64/94/05/168649405.db2.gz XPQPWPZFBULGKT-UHFFFAOYSA-N 0 0 200.322 3.690 50 30 biogenic,in-vitro BHEARN C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@H]1CC2(C)C ZINC000002039864 386657799 /nfs/dbraw/zinc/65/77/99/386657799.db2.gz NVEQFIOZRFFVFW-PWNZVWSESA-N 0 0 220.356 3.936 50 30 endogenous,in-man BHEARN Cc1ccc([C@@H](CCC#N)OC(C)C)cc1 ZINC000002043900 385736596 /nfs/dbraw/zinc/73/65/96/385736596.db2.gz AFVNASUMPFJDPV-CQSZACIVSA-N 0 0 217.312 3.765 50 30 BHEARN CCO[C@H](CCC#N)c1ccc(Cl)cc1 ZINC000002044166 170503613 /nfs/dbraw/zinc/50/36/13/170503613.db2.gz VTJNWSPCFNYZEV-GFCCVEGCSA-N 0 0 223.703 3.721 50 30 BHEARN CCCCCCCCCCCC[C@H](O)CO ZINC000002045232 187245394 /nfs/dbraw/zinc/24/53/94/187245394.db2.gz DWANEFRJKWXRSG-AWEZNQCLSA-N 0 0 230.392 3.651 50 30 in-vitro BHEARN Cc1ccc([C@H](C#N)c2ccccc2)cc1 ZINC000002045847 383946913 /nfs/dbraw/zinc/94/69/13/383946913.db2.gz UQHKVXGCTXUYFU-OAHLLOKOSA-N 0 0 207.276 3.651 50 30 BHEARN CCCCCCCCNC(=O)C1CCCC1 ZINC000002057710 133443898 /nfs/dbraw/zinc/44/38/98/133443898.db2.gz CQRUVDBLSRFEBW-UHFFFAOYSA-N 0 0 225.376 3.653 50 30 BHEARN CCCCCCCCNC(=O)CCCC ZINC000002057725 346493244 /nfs/dbraw/zinc/49/32/44/346493244.db2.gz VIORIHDEIAPDDQ-UHFFFAOYSA-N 0 0 213.365 3.653 50 30 BHEARN CCCSc1nc2ccc(C)cc2cc1C#N ZINC000002072183 169342265 /nfs/dbraw/zinc/34/22/65/169342265.db2.gz VTTIPAJBTOPTGF-UHFFFAOYSA-N 0 0 242.347 3.917 50 30 BHEARN CCCSc1nc2c(C)cccc2cc1C#N ZINC000002074496 169341904 /nfs/dbraw/zinc/34/19/04/169341904.db2.gz NKMIGCUCWUONQK-UHFFFAOYSA-N 0 0 242.347 3.917 50 30 BHEARN COc1ccc(/C=C/C#Cc2ccccc2)cc1 ZINC000002077504 175046874 /nfs/dbraw/zinc/04/68/74/175046874.db2.gz HKKFZZVTXKADHR-UXBLZVDNSA-N 0 0 234.298 3.760 50 30 BHEARN C=C1CC[C@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000002083320 355915750 /nfs/dbraw/zinc/91/57/50/355915750.db2.gz NVEQFIOZRFFVFW-RGCMKSIDSA-N 0 0 220.356 3.936 50 30 biogenic,in-vitro BHEARN C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@@H]1CC2(C)C ZINC000002083321 187364799 /nfs/dbraw/zinc/36/47/99/187364799.db2.gz NVEQFIOZRFFVFW-GUIRCDHDSA-N 0 0 220.356 3.936 50 30 endogenous,in-man BHEARN C=CCNc1ccc(-c2ccccc2)cc1 ZINC000002085871 363096620 /nfs/dbraw/zinc/09/66/20/363096620.db2.gz MSPKQIXLYKQZDA-UHFFFAOYSA-N 0 0 209.292 3.952 50 30 BHEARN C=C[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@H]21 ZINC000002090412 191113996 /nfs/dbraw/zinc/11/39/96/191113996.db2.gz MNWLUKWOQKIWCI-APIJFGDWSA-N 0 0 218.340 3.857 50 30 BHEARN C#C[C@@](C)(O)CCC1=C(C)CCCC1(C)C ZINC000002099752 166213407 /nfs/dbraw/zinc/21/34/07/166213407.db2.gz VMTKSTKUXUTCLL-OAHLLOKOSA-N 0 0 220.356 3.677 50 30 BHEARN CCCCCCCC12CCC(O)(CC1)CC2=O ZINC000002116099 363197869 /nfs/dbraw/zinc/19/78/69/363197869.db2.gz SLBFBHLFJPKIFR-UHFFFAOYSA-N 0 0 238.371 3.611 50 30 BHEARN CC(=O)/C=C/C[C@@H]1[C@H]2CC[C@H](C2)C1(C)C ZINC000002116146 188159509 /nfs/dbraw/zinc/15/95/09/188159509.db2.gz PMWMFQBVQIZNOD-YVAWVJMJSA-N 0 0 206.329 3.594 50 30 BHEARN CCCCCCCNC(=O)c1ccccc1C ZINC000002131800 383951524 /nfs/dbraw/zinc/95/15/24/383951524.db2.gz SUJCVOMIQWEFHH-UHFFFAOYSA-N 0 0 233.355 3.695 50 30 BHEARN Cc1ccc(/C=N/N=C/c2ccc(C)s2)s1 ZINC000002132965 178358003 /nfs/dbraw/zinc/35/80/03/178358003.db2.gz QXERRTVWENUEGZ-FNCQTZNRSA-N 0 0 248.376 3.879 50 30 BHEARN C=CCOc1ccc(Br)cc1Cl ZINC000002142479 166423347 /nfs/dbraw/zinc/42/33/47/166423347.db2.gz ZZRMGQOIFBKQIH-UHFFFAOYSA-N 0 0 247.519 3.667 50 30 BHEARN C#C[C@@](O)(c1ccc2ccccc2c1)C(C)(C)C ZINC000002143443 166214048 /nfs/dbraw/zinc/21/40/48/166214048.db2.gz AFAQTPUCJKPLOF-QGZVFWFLSA-N 0 0 238.330 3.707 50 30 BHEARN C#C[C@](O)(c1ccc2ccccc2c1)C(C)(C)C ZINC000002143445 386660567 /nfs/dbraw/zinc/66/05/67/386660567.db2.gz AFAQTPUCJKPLOF-KRWDZBQOSA-N 0 0 238.330 3.707 50 30 BHEARN Oc1ccc(/C=N/c2cccc(Cl)c2)cc1 ZINC000002143582 183268167 /nfs/dbraw/zinc/26/81/67/183268167.db2.gz GSOSBTHBURQGAR-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN CCc1ccc(/N=C/c2ccc(O)cc2)cc1 ZINC000002143601 356365180 /nfs/dbraw/zinc/36/51/80/356365180.db2.gz DLEOYSNRPZLRQG-LFIBNONCSA-N 0 0 225.291 3.705 50 30 BHEARN CCCCCCCOc1ccc(C=O)cc1 ZINC000002146878 342716320 /nfs/dbraw/zinc/71/63/20/342716320.db2.gz YBCKMIZXHKVONZ-UHFFFAOYSA-N 0 0 220.312 3.848 50 30 BHEARN Fc1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000002147222 342716181 /nfs/dbraw/zinc/71/61/81/342716181.db2.gz FRNJXANITCYEMD-CXUHLZMHSA-N 0 0 217.218 3.715 50 30 BHEARN N/N=C/c1ccc2ccc3cccc4ccc1c2c34 ZINC000002149941 181185643 /nfs/dbraw/zinc/18/56/43/181185643.db2.gz AIYIPTFRVFQOMC-VXLYETTFSA-N 0 0 244.297 3.877 50 30 BHEARN CCCCCCCCSc1nnc(N)s1 ZINC000002154677 383953361 /nfs/dbraw/zinc/95/33/61/383953361.db2.gz FKFQTBYFZVXOLC-UHFFFAOYSA-N 0 0 245.417 3.573 50 30 BHEARN N#Cc1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000002163452 356365184 /nfs/dbraw/zinc/36/51/84/356365184.db2.gz LUTCSCDTGRNEDZ-LICLKQGHSA-N 0 0 240.693 3.962 50 30 BHEARN Oc1ccccc1/C=N\c1cccc(Cl)c1 ZINC000002163590 183299280 /nfs/dbraw/zinc/29/92/80/183299280.db2.gz LNPIEQXKHFAABI-DHDCSXOGSA-N 0 0 231.682 3.796 50 30 BHEARN CSc1cccc(/N=C\c2ccccc2O)c1 ZINC000002163597 363504352 /nfs/dbraw/zinc/50/43/52/363504352.db2.gz YAGFWFKGIJYKRQ-GDNBJRDFSA-N 0 0 243.331 3.865 50 30 BHEARN Cc1ccc(/C=N/c2cccc([N+](=O)[O-])c2)cc1 ZINC000002164803 187245363 /nfs/dbraw/zinc/24/53/63/187245363.db2.gz MTKMJIIIUICKAX-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN CCCCCCCOc1ccc([N+](=O)[O-])cc1 ZINC000002164929 342716540 /nfs/dbraw/zinc/71/65/40/342716540.db2.gz AVDKYVSWJDZALX-UHFFFAOYSA-N 0 0 237.299 3.944 50 30 BHEARN COc1ccccc1/N=C/c1ccc(C)cc1 ZINC000002165239 175315255 /nfs/dbraw/zinc/31/52/55/175315255.db2.gz UWDCNEOZNQGSFJ-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN COc1ccc(/C=N/c2ccccc2C)cc1 ZINC000002165705 175048877 /nfs/dbraw/zinc/04/88/77/175048877.db2.gz VSSBGSOXCQJSIY-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN CC(=O)c1ccc(N=Cc2ccc(C)cc2)cc1 ZINC000002167537 187364851 /nfs/dbraw/zinc/36/48/51/187364851.db2.gz ZVROWCVPUCELLK-GZTJUZNOSA-N 0 0 237.302 3.948 50 30 BHEARN CC(=O)/C=C/c1ccc(Cl)cc1Cl ZINC000002169300 342716560 /nfs/dbraw/zinc/71/65/60/342716560.db2.gz SAEQHTBHPNKKRX-NSCUHMNNSA-N 0 0 215.079 3.596 50 30 BHEARN N#CCSc1ccc(Cl)cc1Cl ZINC000002170111 383954720 /nfs/dbraw/zinc/95/47/20/383954720.db2.gz YNQODSRRTQZVMK-UHFFFAOYSA-N 0 0 218.108 3.609 50 30 BHEARN CCCCCCCCCCCCC(N)=O ZINC000002170606 356365299 /nfs/dbraw/zinc/36/52/99/356365299.db2.gz RSSGSPAYFRXVKG-UHFFFAOYSA-N 0 0 213.365 3.783 50 30 BHEARN C=CCOC(=O)Nc1ccc(Cl)c(Cl)c1 ZINC000002171009 188517859 /nfs/dbraw/zinc/51/78/59/188517859.db2.gz JNTMNFBKCXOUGZ-UHFFFAOYSA-N 0 0 246.093 3.728 50 30 BHEARN C=CCOC(=O)Nc1ccc(Cl)cc1Cl ZINC000002171010 346496939 /nfs/dbraw/zinc/49/69/39/346496939.db2.gz FPBOTLFPAPCGPS-UHFFFAOYSA-N 0 0 246.093 3.728 50 30 BHEARN Cc1cc(C)cc(/N=C/c2ccccc2O)c1 ZINC000002171059 387240444 /nfs/dbraw/zinc/24/04/44/387240444.db2.gz CYZZXVVZGARMGX-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN COc1cccc(/C=N/c2ccccc2C)c1 ZINC000002171205 175241617 /nfs/dbraw/zinc/24/16/17/175241617.db2.gz LGENQVXSBSICPE-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN COc1cccc(/C=N/c2cccc(C)c2)c1 ZINC000002171209 175241797 /nfs/dbraw/zinc/24/17/97/175241797.db2.gz FNCMYPPIVUBSTC-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN C=CCOC(=O)Nc1cc(Cl)ccc1Cl ZINC000002171736 187988690 /nfs/dbraw/zinc/98/86/90/187988690.db2.gz BPFKGHPCIZNMJB-UHFFFAOYSA-N 0 0 246.093 3.728 50 30 BHEARN Oc1cccc(/N=C/C=C/c2ccccc2)c1 ZINC000002172567 183288366 /nfs/dbraw/zinc/28/83/66/183288366.db2.gz LAMWJTQGOKUQKO-FEPROMLASA-N 0 0 223.275 3.808 50 30 BHEARN C=CCOc1ccccc1-c1ccccc1O ZINC000002172784 187245570 /nfs/dbraw/zinc/24/55/70/187245570.db2.gz KVSUNYAWLODAJH-UHFFFAOYSA-N 0 0 226.275 3.624 50 30 BHEARN N#CCCOc1ccccc1-c1ccccc1 ZINC000002187298 342716743 /nfs/dbraw/zinc/71/67/43/342716743.db2.gz ADVKDMDEYSPMIL-UHFFFAOYSA-N 0 0 223.275 3.646 50 30 BHEARN C=CCSc1nc(C)c2cc(C)cc(C)c2n1 ZINC000002214094 355918920 /nfs/dbraw/zinc/91/89/20/355918920.db2.gz VKCNSTJRMFHNPN-UHFFFAOYSA-N 0 0 244.363 3.833 50 30 BHEARN N#Cc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000002243293 181085163 /nfs/dbraw/zinc/08/51/63/181085163.db2.gz OMAYRCLGTUORSS-UHFFFAOYSA-N 0 0 239.118 3.596 50 30 BHEARN C=CCCc1ccccc1Br ZINC000002245276 166306457 /nfs/dbraw/zinc/30/64/57/166306457.db2.gz YYTVAFQKTIHSHB-UHFFFAOYSA-N 0 0 211.102 3.568 50 30 BHEARN C=CCCc1cccc(Br)c1 ZINC000002245279 166305465 /nfs/dbraw/zinc/30/54/65/166305465.db2.gz WVPDQYFDPBNJCY-UHFFFAOYSA-N 0 0 211.102 3.568 50 30 BHEARN C=CCCc1ccc(Br)cc1 ZINC000002245282 166306883 /nfs/dbraw/zinc/30/68/83/166306883.db2.gz QDNBBDYPPSSRTB-UHFFFAOYSA-N 0 0 211.102 3.568 50 30 BHEARN C=C(Br)CCc1ccc(C)cc1 ZINC000002245315 386668295 /nfs/dbraw/zinc/66/82/95/386668295.db2.gz XCMVALAAPGENLT-UHFFFAOYSA-N 0 0 225.129 3.836 50 30 BHEARN C=C(Cl)CCc1ccccc1C(=O)OCC ZINC000002245347 188408282 /nfs/dbraw/zinc/40/82/82/188408282.db2.gz DSPDHPASFLXWRZ-UHFFFAOYSA-N 0 0 238.714 3.548 50 30 BHEARN C=C(Cl)CCc1cccc(C(=O)OCC)c1 ZINC000002245357 188408339 /nfs/dbraw/zinc/40/83/39/188408339.db2.gz YUMWHZFWFRINJG-UHFFFAOYSA-N 0 0 238.714 3.548 50 30 BHEARN C=C(Cl)CCc1ccc(C(=O)OCC)cc1 ZINC000002245369 187364363 /nfs/dbraw/zinc/36/43/63/187364363.db2.gz KBXXSQSHNNSURN-UHFFFAOYSA-N 0 0 238.714 3.548 50 30 BHEARN CCCCOc1ccc([C@](C)(C#N)CC#N)cc1 ZINC000002275857 188275044 /nfs/dbraw/zinc/27/50/44/188275044.db2.gz OWAPFOJVLSKWKK-HNNXBMFYSA-N 0 0 242.322 3.560 50 30 BHEARN CCCCOc1ccc([C@@](C)(C#N)CC#N)cc1 ZINC000002275858 388583233 /nfs/dbraw/zinc/58/32/33/388583233.db2.gz OWAPFOJVLSKWKK-OAHLLOKOSA-N 0 0 242.322 3.560 50 30 BHEARN C=CCSc1nc(C)c2cc(C)c(C)cc2n1 ZINC000002283817 386667862 /nfs/dbraw/zinc/66/78/62/386667862.db2.gz TWICMTFQSTVSOZ-UHFFFAOYSA-N 0 0 244.363 3.833 50 30 BHEARN C=CC[C@@H](C#Cc1ccc(C)cc1)[NH+](CC)CC ZINC000002288888 411488816 /nfs/dbraw/zinc/48/88/16/411488816.db2.gz ONPRFAGFWVXEOK-KRWDZBQOSA-N 0 0 241.378 3.633 50 30 BHEARN C=CC[C@H](C#Cc1ccc(C)cc1)[NH+](CC)CC ZINC000002288889 368941541 /nfs/dbraw/zinc/94/15/41/368941541.db2.gz ONPRFAGFWVXEOK-QGZVFWFLSA-N 0 0 241.378 3.633 50 30 BHEARN C=CCNc1nc(-c2ccc(C)cc2)cs1 ZINC000002380913 411235470 /nfs/dbraw/zinc/23/54/70/411235470.db2.gz UTAXBBYINGDCBY-UHFFFAOYSA-N 0 0 230.336 3.716 50 30 BHEARN N#CCc1cc(C(F)(F)F)cc(Cl)c1F ZINC000002382186 181048005 /nfs/dbraw/zinc/04/80/05/181048005.db2.gz VUHAOUHLFDSYEE-UHFFFAOYSA-N 0 0 237.583 3.564 50 30 BHEARN N#CCCCCCCC(=O)c1ccccc1 ZINC000002392772 383961506 /nfs/dbraw/zinc/96/15/06/383961506.db2.gz NLBDLAIZVVDXAK-UHFFFAOYSA-N 0 0 215.296 3.733 50 30 BHEARN N#CCCCCCCC(=O)c1ccc(F)cc1 ZINC000002392793 383961841 /nfs/dbraw/zinc/96/18/41/383961841.db2.gz NTTYZDHOPCQHQE-UHFFFAOYSA-N 0 0 233.286 3.873 50 30 BHEARN N#CCCCCCCC(=O)c1cccc(F)c1 ZINC000002392795 383961779 /nfs/dbraw/zinc/96/17/79/383961779.db2.gz YJRYGQWMERGCSN-UHFFFAOYSA-N 0 0 233.286 3.873 50 30 BHEARN N#CCCCCCCC(=O)c1ccccc1F ZINC000002392798 383962181 /nfs/dbraw/zinc/96/21/81/383962181.db2.gz XOPFSSDKOGNBEW-UHFFFAOYSA-N 0 0 233.286 3.873 50 30 BHEARN N#CCCCCCCC(=O)c1ccc(C#N)cc1 ZINC000002392801 133444597 /nfs/dbraw/zinc/44/45/97/133444597.db2.gz VKTGAIBPXWVTQT-UHFFFAOYSA-N 0 0 240.306 3.605 50 30 BHEARN N#CCCCCCCC(=O)c1cccc(C#N)c1 ZINC000002392804 133444457 /nfs/dbraw/zinc/44/44/57/133444457.db2.gz JWIGARDAYDEYFO-UHFFFAOYSA-N 0 0 240.306 3.605 50 30 BHEARN N#CCCCCC(=O)c1cccc(Cl)c1 ZINC000002392810 383961990 /nfs/dbraw/zinc/96/19/90/383961990.db2.gz FUQKXHMKAPIHIB-UHFFFAOYSA-N 0 0 221.687 3.607 50 30 BHEARN N#CCCCCCC(=O)c1cccc(Cl)c1 ZINC000002392812 133444415 /nfs/dbraw/zinc/44/44/15/133444415.db2.gz SOSKZURYCILMLX-UHFFFAOYSA-N 0 0 235.714 3.997 50 30 BHEARN N#CCCCCC(=O)c1ccccc1Cl ZINC000002392818 205457195 /nfs/dbraw/zinc/45/71/95/205457195.db2.gz FTMNNIPBDCQARI-UHFFFAOYSA-N 0 0 221.687 3.607 50 30 BHEARN N#CCCCCCC(=O)c1ccccc1Cl ZINC000002392819 383961364 /nfs/dbraw/zinc/96/13/64/383961364.db2.gz NNZRTMBDBCFQSP-UHFFFAOYSA-N 0 0 235.714 3.997 50 30 BHEARN N#CCCCC(=O)c1ccc(C(F)(F)F)cc1 ZINC000002392917 133444346 /nfs/dbraw/zinc/44/43/46/133444346.db2.gz ZDPAIFYBUBUJCZ-UHFFFAOYSA-N 0 0 241.212 3.582 50 30 BHEARN N#CCCCCC(=O)c1ccc(Cl)cc1 ZINC000002392923 383961844 /nfs/dbraw/zinc/96/18/44/383961844.db2.gz BEANGOXQASTCGU-UHFFFAOYSA-N 0 0 221.687 3.607 50 30 BHEARN N#CCCCCCC(=O)c1ccc(Cl)cc1 ZINC000002392925 383961680 /nfs/dbraw/zinc/96/16/80/383961680.db2.gz ZEPHJFDKVWDTRQ-UHFFFAOYSA-N 0 0 235.714 3.997 50 30 BHEARN CCCCc1ccc(-c2ccc(C#N)cc2)nc1 ZINC000002471470 169019847 /nfs/dbraw/zinc/01/98/47/169019847.db2.gz BKXSBLROUCJNHD-UHFFFAOYSA-N 0 0 236.318 3.963 50 30 BHEARN CC(C)=CCC[C@H](C)/N=C/c1ccccc1O ZINC000002475149 491125873 /nfs/dbraw/zinc/12/58/73/491125873.db2.gz VFWXIRLREKUQMU-XDUBLRSXSA-N 0 0 231.339 3.946 50 30 BHEARN CC1(C)CC(=O)C=C(Nc2ccccc2F)C1 ZINC000002491095 383966478 /nfs/dbraw/zinc/96/64/78/383966478.db2.gz NSVGOUMJUPQQKS-UHFFFAOYSA-N 0 0 233.286 3.511 50 30 BHEARN N#Cc1cccc2c3cc(Cl)ccc3[nH]c21 ZINC000002495204 181144176 /nfs/dbraw/zinc/14/41/76/181144176.db2.gz AZWMVGLCDQGEBE-UHFFFAOYSA-N 0 0 226.666 3.846 50 30 BHEARN N#CCCCCCC[C@H]1CCCC(=O)C1 ZINC000002514095 342722060 /nfs/dbraw/zinc/72/20/60/342722060.db2.gz OJNNVKYEGQPMFK-LBPRGKRZSA-N 0 0 207.317 3.610 50 30 BHEARN Cc1ccccc1CCC(=O)c1ccccc1C#N ZINC000002516365 179261225 /nfs/dbraw/zinc/26/12/25/179261225.db2.gz YVBDJLIVTBNCMX-UHFFFAOYSA-N 0 0 249.313 3.682 50 30 BHEARN Cc1ccccc1CCC(=O)c1cccc(C#N)c1 ZINC000002516366 179262439 /nfs/dbraw/zinc/26/24/39/179262439.db2.gz XVJRUDQLRWRQRD-UHFFFAOYSA-N 0 0 249.313 3.682 50 30 BHEARN Cc1ccccc1CCC(=O)c1ccc(C#N)cc1 ZINC000002516367 179261607 /nfs/dbraw/zinc/26/16/07/179261607.db2.gz NILZTKPFUCYOMV-UHFFFAOYSA-N 0 0 249.313 3.682 50 30 BHEARN Cc1cccc(CCC(=O)c2ccccc2C#N)c1 ZINC000002516417 179054183 /nfs/dbraw/zinc/05/41/83/179054183.db2.gz CIRRFMYETQDSFE-UHFFFAOYSA-N 0 0 249.313 3.682 50 30 BHEARN Cc1cccc(CCC(=O)c2cccc(C#N)c2)c1 ZINC000002516418 179054133 /nfs/dbraw/zinc/05/41/33/179054133.db2.gz RVRHWAFNFUTJMY-UHFFFAOYSA-N 0 0 249.313 3.682 50 30 BHEARN Cc1cccc(CCC(=O)c2ccc(C#N)cc2)c1 ZINC000002516419 179055355 /nfs/dbraw/zinc/05/53/55/179055355.db2.gz JXBAVIDYAXOZTO-UHFFFAOYSA-N 0 0 249.313 3.682 50 30 BHEARN Cc1ccc(CCC(=O)c2ccccc2C#N)cc1 ZINC000002516432 178526867 /nfs/dbraw/zinc/52/68/67/178526867.db2.gz IZBLIZCVMINGAK-UHFFFAOYSA-N 0 0 249.313 3.682 50 30 BHEARN N#Cc1c[nH]cc1-c1cccc(Cl)c1Cl ZINC000002516895 371142733 /nfs/dbraw/zinc/14/27/33/371142733.db2.gz FKLFBQCQQYDUAM-UHFFFAOYSA-N 0 0 237.089 3.860 50 30 in-vitro BHEARN CCCCCCCc1cnc(Cl)nc1 ZINC000002525163 168660230 /nfs/dbraw/zinc/66/02/30/168660230.db2.gz WWZJDDGZLBCAIW-UHFFFAOYSA-N 0 0 212.724 3.643 50 30 BHEARN CCc1ccc(C#Cc2ccc(C)cc2)cc1 ZINC000002525460 344945304 /nfs/dbraw/zinc/94/53/04/344945304.db2.gz LFNSILZUJYWPJS-UHFFFAOYSA-N 0 0 220.315 3.957 50 30 BHEARN Fc1cc(C(F)(F)F)ccc1C(F)(F)F ZINC000002529905 383971619 /nfs/dbraw/zinc/97/16/19/383971619.db2.gz KAGRJEBZBWYSJK-UHFFFAOYSA-N 0 0 232.098 3.863 50 30 BHEARN C=C(Cl)C(F)(C(F)(F)F)C(F)(F)F ZINC000002530827 342722969 /nfs/dbraw/zinc/72/29/69/342722969.db2.gz VJFYSORKRLINOQ-UHFFFAOYSA-N 0 0 230.510 3.572 50 30 BHEARN C=C[C@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000002530882 342722902 /nfs/dbraw/zinc/72/29/02/342722902.db2.gz GBZVNPLYXNEEFL-GSVOUGTGSA-N 0 0 246.072 3.641 50 30 BHEARN Fc1ccc(C(F)(F)F)cc1C(F)(F)F ZINC000002540142 180963219 /nfs/dbraw/zinc/96/32/19/180963219.db2.gz KIVISFSUGQQCCS-UHFFFAOYSA-N 0 0 232.098 3.863 50 30 BHEARN Fc1c(C(F)(F)F)cccc1C(F)(F)F ZINC000002540314 342723572 /nfs/dbraw/zinc/72/35/72/342723572.db2.gz YSCWHYSFVNCLNL-UHFFFAOYSA-N 0 0 232.098 3.863 50 30 BHEARN C#Cc1cc2ccccc2c2ccccc12 ZINC000002548221 191109203 /nfs/dbraw/zinc/10/92/03/191109203.db2.gz FMKVRRYQWWPOAL-UHFFFAOYSA-N 0 0 202.256 3.974 50 30 BHEARN O=C1C=C(Cl)c2cccc3cccc1c32 ZINC000002557612 346511263 /nfs/dbraw/zinc/51/12/63/346511263.db2.gz UOXBZSZNXZIODV-UHFFFAOYSA-N 0 0 214.651 3.616 50 30 BHEARN C[C@H]1C(C)(C)C2=C(C(=O)CCC2)C1(C)C ZINC000002559069 177060643 /nfs/dbraw/zinc/06/06/43/177060643.db2.gz MIZGSAALSYARKU-VIFPVBQESA-N 0 0 206.329 3.738 50 30 in-vitro BHEARN CC1(C)C2=CC(=O)CC(C)(C)[C@]23CC[C@H]1C3 ZINC000002562435 383976142 /nfs/dbraw/zinc/97/61/42/383976142.db2.gz LGSKOQUJWNADCQ-BONVTDFDSA-N 0 0 218.340 3.738 50 30 BHEARN C=C(Cl)CCCCCCC(=O)OCC ZINC000002567427 345637164 /nfs/dbraw/zinc/63/71/64/345637164.db2.gz WTFVYTWWPTXNDC-UHFFFAOYSA-N 0 0 218.724 3.643 50 30 BHEARN C=C(Cl)Cc1cccc(Br)c1 ZINC000002567448 345554769 /nfs/dbraw/zinc/55/47/69/345554769.db2.gz YJPMLHDXMXSWSG-UHFFFAOYSA-N 0 0 231.520 3.744 50 30 BHEARN C=C(Cl)Cc1ccc(Br)cc1 ZINC000002567449 384521169 /nfs/dbraw/zinc/52/11/69/384521169.db2.gz PMGYVIRDWUKCSH-UHFFFAOYSA-N 0 0 231.520 3.744 50 30 BHEARN C=C(C)Cc1ccccc1Br ZINC000002567450 384570269 /nfs/dbraw/zinc/57/02/69/384570269.db2.gz GDDZJVPXQFSMSV-UHFFFAOYSA-N 0 0 211.102 3.568 50 30 BHEARN C=C(C)Cc1cccc(Br)c1 ZINC000002567451 344663945 /nfs/dbraw/zinc/66/39/45/344663945.db2.gz XRRIYOZJCOYHBU-UHFFFAOYSA-N 0 0 211.102 3.568 50 30 BHEARN C=C(C)Cc1ccc(Br)cc1 ZINC000002567452 188513756 /nfs/dbraw/zinc/51/37/56/188513756.db2.gz CBRHBWNMEJRMAY-UHFFFAOYSA-N 0 0 211.102 3.568 50 30 BHEARN C=C(C)CCc1ccccc1Br ZINC000002567459 187298944 /nfs/dbraw/zinc/29/89/44/187298944.db2.gz AYBPGVKOKLIVNY-UHFFFAOYSA-N 0 0 225.129 3.958 50 30 BHEARN C=C(C)CCc1cccc(Br)c1 ZINC000002567460 191110350 /nfs/dbraw/zinc/11/03/50/191110350.db2.gz KKZOXVPREXACCW-UHFFFAOYSA-N 0 0 225.129 3.958 50 30 BHEARN C=C(C)CCc1ccc(Br)cc1 ZINC000002567461 134789161 /nfs/dbraw/zinc/78/91/61/134789161.db2.gz RUXBHBGVJQTCSF-UHFFFAOYSA-N 0 0 225.129 3.958 50 30 BHEARN C=C(Br)Cc1ccccc1Cl ZINC000002567462 345061617 /nfs/dbraw/zinc/06/16/17/345061617.db2.gz BJBQDHSUGTZDJK-UHFFFAOYSA-N 0 0 231.520 3.791 50 30 BHEARN C=C(Br)Cc1cccc(Cl)c1 ZINC000002567463 384004448 /nfs/dbraw/zinc/00/44/48/384004448.db2.gz JAIYUYXNXPCPCT-UHFFFAOYSA-N 0 0 231.520 3.791 50 30 BHEARN C=C(Br)Cc1ccc(Cl)cc1 ZINC000002567464 191109641 /nfs/dbraw/zinc/10/96/41/191109641.db2.gz ILCUGTIAEMQJCM-UHFFFAOYSA-N 0 0 231.520 3.791 50 30 BHEARN C=C(Br)CCc1ccccc1C ZINC000002567509 187807975 /nfs/dbraw/zinc/80/79/75/187807975.db2.gz WRYLQRYSPKQJFI-UHFFFAOYSA-N 0 0 225.129 3.836 50 30 BHEARN C=C(Br)CCc1cccc(C)c1 ZINC000002567510 342724573 /nfs/dbraw/zinc/72/45/73/342724573.db2.gz MNFWNFLZKSTVDA-UHFFFAOYSA-N 0 0 225.129 3.836 50 30 BHEARN CCCCCCCCCCOC[C@H]1CO1 ZINC000002569670 168650348 /nfs/dbraw/zinc/65/03/48/168650348.db2.gz NPKKFQUHBHQTSH-ZDUSSCGKSA-N 0 0 214.349 3.543 50 30 BHEARN N#CCc1c2ccccc2[nH]c1-c1ccccc1 ZINC000002569764 181047228 /nfs/dbraw/zinc/04/72/28/181047228.db2.gz CNAHOBNLHXZPRN-UHFFFAOYSA-N 0 0 232.286 3.901 50 30 BHEARN CCc1ccc(C#Cc2ccc(OC)cc2)cc1 ZINC000002570206 188153517 /nfs/dbraw/zinc/15/35/17/188153517.db2.gz YWDALJMLXXWXFP-UHFFFAOYSA-N 0 0 236.314 3.657 50 30 BHEARN CCCCCCCCCCOC[C@@H]1CO1 ZINC000002571931 342724967 /nfs/dbraw/zinc/72/49/67/342724967.db2.gz NPKKFQUHBHQTSH-CYBMUJFWSA-N 0 0 214.349 3.543 50 30 BHEARN N#CCc1c(F)c(Cl)ccc1C(F)(F)F ZINC000002574961 181047434 /nfs/dbraw/zinc/04/74/34/181047434.db2.gz WUGOTINVGOAFKL-UHFFFAOYSA-N 0 0 237.583 3.564 50 30 BHEARN CCCCCCCC[C@H]1CCCC(=O)O1 ZINC000002575101 342725243 /nfs/dbraw/zinc/72/52/43/342725243.db2.gz RZZLMGATMUAJPX-LBPRGKRZSA-N 0 0 212.333 3.833 50 30 BHEARN CCCCCCCOc1ccc(N)cc1 ZINC000002575530 342725192 /nfs/dbraw/zinc/72/51/92/342725192.db2.gz LTGYTOOKQWFTQG-UHFFFAOYSA-N 0 0 207.317 3.618 50 30 BHEARN CCCCCCCC[C@H](O)C(F)(F)F ZINC000002578104 342725251 /nfs/dbraw/zinc/72/52/51/342725251.db2.gz FZHCYMPYGWJDQU-VIFPVBQESA-N 0 0 212.255 3.660 50 30 BHEARN F/C(=C(/Cl)C(F)(F)F)C(F)(F)F ZINC000002579125 180876978 /nfs/dbraw/zinc/87/69/78/180876978.db2.gz WZCQDYGWGDYQNC-OWOJBTEDSA-N 0 0 216.483 3.531 50 30 BHEARN N#Cc1c2ccccc2c(C#N)c2ccccc12 ZINC000002584246 181079447 /nfs/dbraw/zinc/07/94/47/181079447.db2.gz BIOPPFDHKHWJIA-UHFFFAOYSA-N 0 0 228.254 3.736 50 30 in-vitro BHEARN C=CC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000002584313 188274764 /nfs/dbraw/zinc/27/47/64/188274764.db2.gz GVEUEBXMTMZVSD-UHFFFAOYSA-N 0 0 246.072 3.641 50 30 BHEARN CC(=O)/C=C/[C@H]1C(C)=CC[C@H](C)C1(C)C ZINC000002584370 188101256 /nfs/dbraw/zinc/10/12/56/188101256.db2.gz JZQOJFLIJNRDHK-SXDPYWSBSA-N 0 0 206.329 3.760 50 30 endogenous,in-man BHEARN CCCCCCCCOc1ccc(CO)cc1 ZINC000002584540 342788024 /nfs/dbraw/zinc/78/80/24/342788024.db2.gz BVSGXVHDNMPZSE-UHFFFAOYSA-N 0 0 236.355 3.918 50 30 BHEARN C[C@H](C#N)c1cccc(C(=O)c2ccccc2)c1 ZINC000002584599 342726017 /nfs/dbraw/zinc/72/60/17/342726017.db2.gz RGYOCHMZSLUCNP-GFCCVEGCSA-N 0 0 235.286 3.545 50 30 BHEARN CCc1ccc(-c2c(C)sc(N)c2C#N)cc1 ZINC000002584870 371602862 /nfs/dbraw/zinc/60/28/62/371602862.db2.gz MSDJEXNUCSDFIV-UHFFFAOYSA-N 0 0 242.347 3.740 50 30 BHEARN CCCCCCCCO[C@@H]1CCCCO1 ZINC000002585365 342725893 /nfs/dbraw/zinc/72/58/93/342725893.db2.gz YGDANXKCMJFKDT-ZDUSSCGKSA-N 0 0 214.349 3.890 50 30 BHEARN Cc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1C ZINC000002594105 388346453 /nfs/dbraw/zinc/34/64/53/388346453.db2.gz QBQTZNRDGCZDNV-UHFFFAOYSA-N 0 0 248.285 3.839 50 30 BHEARN Cc1ccc(/C=C2\Cc3ccccc3C2=O)s1 ZINC000002628300 178355366 /nfs/dbraw/zinc/35/53/66/178355366.db2.gz VTUIMBPHFUKCJQ-FMIVXFBMSA-N 0 0 240.327 3.879 50 30 BHEARN C=CCSc1nc2ccccc2s1 ZINC000002695497 166428758 /nfs/dbraw/zinc/42/87/58/166428758.db2.gz BBSXEAQRDHEFLL-UHFFFAOYSA-N 0 0 207.323 3.574 50 30 BHEARN CCCCCCCCn1c2ccccc2[nH]c1=O ZINC000002713416 384182982 /nfs/dbraw/zinc/18/29/82/384182982.db2.gz WEODLMHXMGELLQ-UHFFFAOYSA-N 0 0 246.354 3.690 50 30 BHEARN CCCCCCCCNC(=O)c1cccs1 ZINC000002744782 520036032 /nfs/dbraw/zinc/03/60/32/520036032.db2.gz ZHACVTMITDAMOI-UHFFFAOYSA-N 0 0 239.384 3.838 50 30 BHEARN O=C1C=C(c2ccccc2)[C@H](c2ccccc2)C1 ZINC000002795053 342727187 /nfs/dbraw/zinc/72/71/87/342727187.db2.gz JDBDZYFLZFNDLM-KRWDZBQOSA-N 0 0 234.298 3.827 50 30 BHEARN O=C(/C=C/C=C/c1ccccc1)c1ccncc1 ZINC000002816137 383990837 /nfs/dbraw/zinc/99/08/37/383990837.db2.gz NIKAUDXSENSZCT-KBXRYBNXSA-N 0 0 235.286 3.534 50 30 BHEARN CCc1ccccc1NC=C1CCCCC1=O ZINC000002828524 386720242 /nfs/dbraw/zinc/72/02/42/386720242.db2.gz USPRRKMJTIIBPN-QBFSEMIESA-N 0 0 229.323 3.688 50 30 BHEARN Cc1ccc(C)c(NC=C2CCCCC2=O)c1 ZINC000002832316 383990254 /nfs/dbraw/zinc/99/02/54/383990254.db2.gz IFCGLBQTAFDFRR-RAXLEYEMSA-N 0 0 229.323 3.742 50 30 BHEARN O=C(C=CNc1ccc(F)cc1)c1cccs1 ZINC000002850860 383988836 /nfs/dbraw/zinc/98/88/36/383988836.db2.gz GCSQEVYBDLMYMW-BQYQJAHWSA-N 0 0 247.294 3.696 50 30 BHEARN Cc1ccc(NC=CC(=O)c2cccs2)cc1 ZINC000002857687 342727512 /nfs/dbraw/zinc/72/75/12/342727512.db2.gz FVTLKKXKLCRCRQ-CMDGGOBGSA-N 0 0 243.331 3.865 50 30 BHEARN O=C(C=CNc1ccccc1F)c1cccs1 ZINC000002859027 385280119 /nfs/dbraw/zinc/28/01/19/385280119.db2.gz JXUWWEKQHKACJG-BQYQJAHWSA-N 0 0 247.294 3.696 50 30 BHEARN C=CCNc1nc(-c2ccc(F)cc2)cs1 ZINC000002861636 187474158 /nfs/dbraw/zinc/47/41/58/187474158.db2.gz SRFYFOHTMCHTRN-UHFFFAOYSA-N 0 0 234.299 3.547 50 30 BHEARN N#Cc1ccccc1OCc1cccc(Cl)c1 ZINC000002876689 181150104 /nfs/dbraw/zinc/15/01/04/181150104.db2.gz YPBBWDMWGBCWMW-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN N#Cc1cccc(OCc2ccccc2Cl)c1 ZINC000002876690 181142682 /nfs/dbraw/zinc/14/26/82/181142682.db2.gz YMKIFUFZYJZATC-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN CCn1c2ccccc2c2cc(C#N)ccc21 ZINC000002876967 172149139 /nfs/dbraw/zinc/14/91/39/172149139.db2.gz WMRDSAJESGGFHQ-UHFFFAOYSA-N 0 0 220.275 3.686 50 30 BHEARN N#Cc1ccc(-c2cccc(C(F)(F)F)c2)o1 ZINC000002877386 181094687 /nfs/dbraw/zinc/09/46/87/181094687.db2.gz XYPWEHPJIRUDAB-UHFFFAOYSA-N 0 0 237.180 3.837 50 30 BHEARN N#Cc1cccc(OCc2ccc(Cl)cc2)c1 ZINC000002881886 181142527 /nfs/dbraw/zinc/14/25/27/181142527.db2.gz NJSMUMCUHUPLTM-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN N#Cc1ccc(OCc2ccccc2)c(Cl)c1 ZINC000002884098 181128286 /nfs/dbraw/zinc/12/82/86/181128286.db2.gz XAYYQCASMKDXRD-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN Cc1cc(SCCC#N)nc2ccccc12 ZINC000002886432 178218445 /nfs/dbraw/zinc/21/84/45/178218445.db2.gz XSBOBEKJFJVXRY-UHFFFAOYSA-N 0 0 228.320 3.549 50 30 BHEARN Cc1ccsc1/C=N/N=C/c1sccc1C ZINC000002895008 342727805 /nfs/dbraw/zinc/72/78/05/342727805.db2.gz AQSGGOLDOQGOAO-FNCQTZNRSA-N 0 0 248.376 3.879 50 30 BHEARN CC(C)Cc1c(C#N)c(=S)[nH]c2c1CCCC2 ZINC000003001467 632044456 /nfs/dbraw/zinc/04/44/56/632044456.db2.gz MTTRFZQQCCNCFR-UHFFFAOYSA-N 0 0 246.379 3.693 50 30 BHEARN CC1=CC(=O)c2ccc3c4c(ccc1c42)CC3 ZINC000003013072 168092405 /nfs/dbraw/zinc/09/24/05/168092405.db2.gz JKNDCGBDKXSEEF-UHFFFAOYSA-N 0 0 220.271 3.538 50 30 BHEARN C=CCCCCOCOCCCCC=C ZINC000003051582 384714847 /nfs/dbraw/zinc/71/48/47/384714847.db2.gz GVWXGBBPPTVHBD-UHFFFAOYSA-N 0 0 212.333 3.690 50 30 BHEARN CCCCCC/C=C(\C)COC(=O)CC ZINC000003074832 356366768 /nfs/dbraw/zinc/36/67/68/356366768.db2.gz WERYNZAGVCKEMT-ZRDIBKRKSA-N 0 0 212.333 3.856 50 30 BHEARN CN(/N=C/C=C/c1ccccc1)c1ccccc1 ZINC000003080581 172292343 /nfs/dbraw/zinc/29/23/43/172292343.db2.gz ZSBHGKJZMOSKGW-LDRANXPESA-N 0 0 236.318 3.822 50 30 BHEARN CC1(C)CCC(C)(C)c2cc(OCC=O)ccc21 ZINC000003080767 322868482 /nfs/dbraw/zinc/86/84/82/322868482.db2.gz CMQCQCKNMHIIKJ-UHFFFAOYSA-N 0 0 246.350 3.613 50 30 BHEARN C=CCN(CCCCCC)C(=O)c1ccccc1 ZINC000003085993 133455089 /nfs/dbraw/zinc/45/50/89/133455089.db2.gz HQWZKHRLLVOUEX-UHFFFAOYSA-N 0 0 245.366 3.895 50 30 BHEARN N#CCCC(C#N)(c1ccccc1)c1ccccc1 ZINC000003086275 356367003 /nfs/dbraw/zinc/36/70/03/356367003.db2.gz UADFSKIMQDEULZ-UHFFFAOYSA-N 0 0 246.313 3.800 50 30 BHEARN CC(C)=CCCC#CCCO[C@H]1CCCCO1 ZINC000003106350 342878929 /nfs/dbraw/zinc/87/89/29/342878929.db2.gz JHDAPVQEKHAILG-OAHLLOKOSA-N 0 0 236.355 3.670 50 30 BHEARN CC(C)=CCCC#CCCO[C@@H]1CCCCO1 ZINC000003106351 322822451 /nfs/dbraw/zinc/82/24/51/322822451.db2.gz JHDAPVQEKHAILG-HNNXBMFYSA-N 0 0 236.355 3.670 50 30 BHEARN Cc1ccc(C#CC#Cc2ccc(C)cc2)cc1 ZINC000003117676 188128337 /nfs/dbraw/zinc/12/83/37/188128337.db2.gz RJKUSAYHEBGVLF-UHFFFAOYSA-N 0 0 230.310 3.707 50 30 BHEARN N#C[C@H]1CC1(c1ccccc1)c1ccccc1 ZINC000003121773 181067652 /nfs/dbraw/zinc/06/76/52/181067652.db2.gz DHLFXGMJDRNWME-OAHLLOKOSA-N 0 0 219.287 3.516 50 30 BHEARN C=CCOC(=O)Nc1c(Cl)cccc1Cl ZINC000003122485 346556279 /nfs/dbraw/zinc/55/62/79/346556279.db2.gz GNMIFRFWCNMCGP-UHFFFAOYSA-N 0 0 246.093 3.728 50 30 BHEARN N#CC1(N=C=C2CCCCC2)CCCCC1 ZINC000003132364 181029400 /nfs/dbraw/zinc/02/94/00/181029400.db2.gz KCRARPSQDFJQGY-UHFFFAOYSA-N 0 0 216.328 3.773 50 30 BHEARN C=C[C@H](CCCCCCCC)OC(C)=O ZINC000003132430 187756328 /nfs/dbraw/zinc/75/63/28/187756328.db2.gz KQQKISBWTDGYIM-CYBMUJFWSA-N 0 0 212.333 3.855 50 30 BHEARN C=C[C@@H](CCCCCCCC)OC(C)=O ZINC000003132431 385253987 /nfs/dbraw/zinc/25/39/87/385253987.db2.gz KQQKISBWTDGYIM-ZDUSSCGKSA-N 0 0 212.333 3.855 50 30 BHEARN CC(C)COc1ccc2ccccc2c1CC#N ZINC000003133986 385255072 /nfs/dbraw/zinc/25/50/72/385255072.db2.gz FBWBBTLNLOMZIR-UHFFFAOYSA-N 0 0 239.318 3.941 50 30 BHEARN CO/N=C/C(C)(C)Sc1ccc(Cl)cc1 ZINC000003134230 388365857 /nfs/dbraw/zinc/36/58/57/388365857.db2.gz NIIZMDFZKNSBQU-MDWZMJQESA-N 0 0 243.759 3.843 50 30 BHEARN N#Cc1ccccc1/N=C/c1ccccc1Cl ZINC000003145377 181144224 /nfs/dbraw/zinc/14/42/24/181144224.db2.gz QEYXEBOVWAHPAB-LICLKQGHSA-N 0 0 240.693 3.962 50 30 BHEARN N#Cc1ccc(/C=N/c2ccccc2Cl)cc1 ZINC000003161986 187246512 /nfs/dbraw/zinc/24/65/12/187246512.db2.gz ZGQHQILVHZMZGQ-LICLKQGHSA-N 0 0 240.693 3.962 50 30 BHEARN N#Cc1ccc(/C=C/c2ccccc2)cc1 ZINC000003177492 188275596 /nfs/dbraw/zinc/27/55/96/188275596.db2.gz WQUHPLQCUQJSQW-VOTSOKGWSA-N 0 0 205.260 3.729 50 30 BHEARN CCCCN(/C=C1\CCCCC1=O)CCCC ZINC000003178744 342731382 /nfs/dbraw/zinc/73/13/82/342731382.db2.gz DNTGHLXAVBFTAQ-BUHFOSPRSA-N 0 0 237.387 3.916 50 30 BHEARN CCCCCCCNC(=O)c1ccc(F)cc1 ZINC000003190660 371907576 /nfs/dbraw/zinc/90/75/76/371907576.db2.gz OJSBMVUQKSVXMA-UHFFFAOYSA-N 0 0 237.318 3.526 50 30 BHEARN C=CCNc1nc(C)c(-c2ccccc2)s1 ZINC000003199999 371909469 /nfs/dbraw/zinc/90/94/69/371909469.db2.gz MTLUSAJGXJMZRN-UHFFFAOYSA-N 0 0 230.336 3.716 50 30 BHEARN C=CCOc1ccc(-c2ccc(C=O)cc2)cc1 ZINC000003223709 371921852 /nfs/dbraw/zinc/92/18/52/371921852.db2.gz XDFGNNFBQSSMDJ-UHFFFAOYSA-N 0 0 238.286 3.731 50 30 BHEARN C=CCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000003223710 388369296 /nfs/dbraw/zinc/36/92/96/388369296.db2.gz DDEVUZALIPWLKN-UHFFFAOYSA-N 0 0 235.286 3.790 50 30 BHEARN Cc1ccc(C(C)(C)C)c(OCCC#N)c1 ZINC000003223872 388369483 /nfs/dbraw/zinc/36/94/83/388369483.db2.gz WAFFCIZAUSHZMT-UHFFFAOYSA-N 0 0 217.312 3.585 50 30 BHEARN CC(C)c1ccccc1NC1=NCCCS1 ZINC000003268194 342731823 /nfs/dbraw/zinc/73/18/23/342731823.db2.gz ACBUMAWXOCNMGY-UHFFFAOYSA-N 0 0 234.368 3.524 50 30 BHEARN N#CCc1nc(-c2cc3ccccc3o2)cs1 ZINC000003351507 342732768 /nfs/dbraw/zinc/73/27/68/342732768.db2.gz CMNZBWIIQAXJSO-UHFFFAOYSA-N 0 0 240.287 3.622 50 30 BHEARN Cc1ccccc1/C=C1\Cc2ccccc2C1=O ZINC000003506165 179245049 /nfs/dbraw/zinc/24/50/49/179245049.db2.gz HSYNVFYZSRFHGY-XNTDXEJSSA-N 0 0 234.298 3.817 50 30 BHEARN Cc1cc(C)c2nc(SCC#N)cc(C)c2c1 ZINC000003552498 384017789 /nfs/dbraw/zinc/01/77/89/384017789.db2.gz WKWBIOUINKNRFZ-UHFFFAOYSA-N 0 0 242.347 3.776 50 30 BHEARN N#C[C@@]1(c2ccccc2)C=Cc2ccccc21 ZINC000003848284 181062349 /nfs/dbraw/zinc/06/23/49/181062349.db2.gz HUFVSHJVMCYCEQ-MRXNPFEDSA-N 0 0 217.271 3.523 50 30 BHEARN N#C[C@]1(c2ccccc2)C=Cc2ccccc21 ZINC000003848285 181071544 /nfs/dbraw/zinc/07/15/44/181071544.db2.gz HUFVSHJVMCYCEQ-INIZCTEOSA-N 0 0 217.271 3.523 50 30 BHEARN C=C1CCCC[C@H]1[C@@H](O)c1ccc(C)cc1 ZINC000003851228 355350374 /nfs/dbraw/zinc/35/03/74/355350374.db2.gz VJIFMYWHAJISHZ-CABCVRRESA-N 0 0 216.324 3.775 50 30 BHEARN C=C1CCCC[C@H]1[C@H](O)c1ccc(C)cc1 ZINC000003851230 386781118 /nfs/dbraw/zinc/78/11/18/386781118.db2.gz VJIFMYWHAJISHZ-HUUCEWRRSA-N 0 0 216.324 3.775 50 30 BHEARN C=C1CCCC[C@@H]1[C@@H](O)c1ccc(C)cc1 ZINC000003851231 386781726 /nfs/dbraw/zinc/78/17/26/386781726.db2.gz VJIFMYWHAJISHZ-GJZGRUSLSA-N 0 0 216.324 3.775 50 30 BHEARN C=C1CCCC[C@@H]1[C@H](O)c1ccc(C)cc1 ZINC000003851232 187363141 /nfs/dbraw/zinc/36/31/41/187363141.db2.gz VJIFMYWHAJISHZ-LSDHHAIUSA-N 0 0 216.324 3.775 50 30 BHEARN O=C(/C=C/c1cccs1)c1cccs1 ZINC000003864891 384030846 /nfs/dbraw/zinc/03/08/46/384030846.db2.gz WCAGHDMFZMUUPQ-AATRIKPKSA-N 0 0 220.318 3.706 50 30 BHEARN CC(=O)/C=C/[C@H]1C(C)=CC[C@@H](C)C1(C)C ZINC000003875521 384031604 /nfs/dbraw/zinc/03/16/04/384031604.db2.gz JZQOJFLIJNRDHK-UZPJXDOOSA-N 0 0 206.329 3.760 50 30 endogenous,in-man BHEARN Cc1cccc(OCCCCCCS)c1 ZINC000003876697 633066500 /nfs/dbraw/zinc/06/65/00/633066500.db2.gz CAPLEKAOFLZZSP-UHFFFAOYSA-N 0 0 224.369 3.864 50 30 BHEARN Cc1cccc(OCCCCCS)c1C ZINC000003876702 179164781 /nfs/dbraw/zinc/16/47/81/179164781.db2.gz QSBQXIMCHGYTMH-UHFFFAOYSA-N 0 0 224.369 3.782 50 30 BHEARN COc1ccccc1OCCCCCCS ZINC000003876713 384032103 /nfs/dbraw/zinc/03/21/03/384032103.db2.gz XNTZPTWNSSFJKG-UHFFFAOYSA-N 0 0 240.368 3.564 50 30 BHEARN Cc1ccc(OCCCCCS)c(C)c1 ZINC000003876715 178811398 /nfs/dbraw/zinc/81/13/98/178811398.db2.gz KBQLGLHJBGYEQZ-UHFFFAOYSA-N 0 0 224.369 3.782 50 30 BHEARN Cc1cc(C)c(C)c(OCCCCS)c1 ZINC000003876718 633143392 /nfs/dbraw/zinc/14/33/92/633143392.db2.gz ZIYBBXBLUHXJRI-UHFFFAOYSA-N 0 0 224.369 3.701 50 30 BHEARN SCCCCOc1ccc2ccccc2c1 ZINC000003876721 322812387 /nfs/dbraw/zinc/81/23/87/322812387.db2.gz NASJKUGJNDCJAP-UHFFFAOYSA-N 0 0 232.348 3.929 50 30 BHEARN COc1cccc(OCCCCCCS)c1 ZINC000003876733 633143289 /nfs/dbraw/zinc/14/32/89/633143289.db2.gz IDFVFLYHOJCNCQ-UHFFFAOYSA-N 0 0 240.368 3.564 50 30 BHEARN CC(C)=CCCC1=CC[C@H](C=O)[C@H](C)C1 ZINC000003881413 384030859 /nfs/dbraw/zinc/03/08/59/384030859.db2.gz LDZKQVMZNGHEAT-TZMCWYRMSA-N 0 0 206.329 3.904 50 30 BHEARN CC(C)=CCCC1=CC[C@H](C=O)[C@@H](C)C1 ZINC000003881414 342738957 /nfs/dbraw/zinc/73/89/57/342738957.db2.gz LDZKQVMZNGHEAT-GXTWGEPZSA-N 0 0 206.329 3.904 50 30 BHEARN CC(C)=CCCC1=CC[C@@H](C=O)[C@H](C)C1 ZINC000003881415 187247082 /nfs/dbraw/zinc/24/70/82/187247082.db2.gz LDZKQVMZNGHEAT-OCCSQVGLSA-N 0 0 206.329 3.904 50 30 BHEARN CC(C)=CCCC1=CC[C@@H](C=O)[C@@H](C)C1 ZINC000003881416 188102264 /nfs/dbraw/zinc/10/22/64/188102264.db2.gz LDZKQVMZNGHEAT-JSGCOSHPSA-N 0 0 206.329 3.904 50 30 BHEARN C[C@@H]1CC2=C(C[C@@H]1C=O)C(C)(C)CCC2 ZINC000003881417 176057542 /nfs/dbraw/zinc/05/75/42/176057542.db2.gz ORVRECGZBNGLRG-ZYHUDNBSSA-N 0 0 206.329 3.738 50 30 BHEARN C[C@H]1CC2=C(C[C@@H]1C=O)C(C)(C)CCC2 ZINC000003881418 177067858 /nfs/dbraw/zinc/06/78/58/177067858.db2.gz ORVRECGZBNGLRG-CMPLNLGQSA-N 0 0 206.329 3.738 50 30 BHEARN C[C@@H]1CC2=C(C[C@H]1C=O)C(C)(C)CCC2 ZINC000003881419 176057723 /nfs/dbraw/zinc/05/77/23/176057723.db2.gz ORVRECGZBNGLRG-PWSUYJOCSA-N 0 0 206.329 3.738 50 30 BHEARN C[C@H]1CC2=C(C[C@H]1C=O)C(C)(C)CCC2 ZINC000003881420 177068392 /nfs/dbraw/zinc/06/83/92/177068392.db2.gz ORVRECGZBNGLRG-JQWIXIFHSA-N 0 0 206.329 3.738 50 30 BHEARN C#CC1(O)CCCCCCCCCCC1 ZINC000003881850 166112778 /nfs/dbraw/zinc/11/27/78/166112778.db2.gz DCHDUZYXRMNPCU-UHFFFAOYSA-N 0 0 208.345 3.655 50 30 BHEARN N#Cc1ccc(-c2ccc(Cl)cc2)nc1Cl ZINC000003883213 181094703 /nfs/dbraw/zinc/09/47/03/181094703.db2.gz XFWLUBBMHXSZTG-UHFFFAOYSA-N 0 0 249.100 3.927 50 30 BHEARN CCCCc1ccc(NC2=NCCCS2)cc1 ZINC000003885693 169019301 /nfs/dbraw/zinc/01/93/01/169019301.db2.gz PXOMUSMGYFLSLS-UHFFFAOYSA-N 0 0 248.395 3.743 50 30 BHEARN Cc1cc(CC#N)c(C)n1-c1ccc(Cl)cc1 ZINC000003888849 187246642 /nfs/dbraw/zinc/24/66/42/187246642.db2.gz OZQIRSRQPLVJIO-UHFFFAOYSA-N 0 0 244.725 3.814 50 30 BHEARN Cc1ccc(/C=C2\Cc3ccccc3C2=O)cc1 ZINC000003895035 178355945 /nfs/dbraw/zinc/35/59/45/178355945.db2.gz WLZONYIZJHARTN-XNTDXEJSSA-N 0 0 234.298 3.817 50 30 BHEARN C(=NNc1cccc2cccnc21)c1ccccc1 ZINC000003897153 166229981 /nfs/dbraw/zinc/22/99/81/166229981.db2.gz KVBAKISPEJCLJV-LDADJPATSA-N 0 0 247.301 3.681 50 30 BHEARN O=C(/C=C/c1ccco1)c1ccc(Cl)cc1 ZINC000003897916 181844866 /nfs/dbraw/zinc/84/48/66/181844866.db2.gz BSRFCMNOLFOGST-BQYQJAHWSA-N 0 0 232.666 3.829 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccc(C)cc2)o1 ZINC000003897940 178354908 /nfs/dbraw/zinc/35/49/08/178354908.db2.gz CFQRCOPTFLDDAS-CMDGGOBGSA-N 0 0 226.275 3.793 50 30 BHEARN C(=N/C12CC3CC(CC(C3)C1)C2)\c1ccco1 ZINC000003898725 166230155 /nfs/dbraw/zinc/23/01/55/166230155.db2.gz PGBZTPBOAGQYBW-MHWRWJLKSA-N 0 0 229.323 3.667 50 30 BHEARN O=C(/C=C/c1ccc(F)cc1)c1ccccc1 ZINC000003898853 384033793 /nfs/dbraw/zinc/03/37/93/384033793.db2.gz NYSCQZARWVHQBE-DHZHZOJOSA-N 0 0 226.250 3.722 50 30 BHEARN C(=NNc1ccccc1)c1c[nH]c2ccccc12 ZINC000003899990 166229803 /nfs/dbraw/zinc/22/98/03/166229803.db2.gz LADNGZSBOPPVGS-GZTJUZNOSA-N 0 0 235.290 3.614 50 30 BHEARN CC(C)c1ccc2[nH]c3c(c2c1)CCC/C3=N\O ZINC000003904843 167622321 /nfs/dbraw/zinc/62/23/21/167622321.db2.gz IAUPLXRPGQHCHY-SAPNQHFASA-N 0 0 242.322 3.806 50 30 BHEARN CCc1ccccc1NN=C(C)c1ccco1 ZINC000003909084 411435047 /nfs/dbraw/zinc/43/50/47/411435047.db2.gz QMVQJYMMEFNPLD-RVDMUPIBSA-N 0 0 228.295 3.678 50 30 BHEARN CC(=NNc1ccccc1Cl)c1cccnc1 ZINC000003909159 188276010 /nfs/dbraw/zinc/27/60/10/188276010.db2.gz YHRGDDOCRNJVBD-YBEGLDIGSA-N 0 0 245.713 3.571 50 30 BHEARN C=C1CC[C@@H]2O[C@]2(C)CC[C@H]2[C@@H]1CC2(C)C ZINC000003947592 574412113 /nfs/dbraw/zinc/41/21/13/574412113.db2.gz NVEQFIOZRFFVFW-UKTARXLSSA-N 0 0 220.356 3.936 50 30 endogenous,in-man BHEARN C=C1CC[C@@H]2O[C@]2(C)CC[C@@H]2[C@H]1CC2(C)C ZINC000003947593 188051828 /nfs/dbraw/zinc/05/18/28/188051828.db2.gz NVEQFIOZRFFVFW-SFDCQRBFSA-N 0 0 220.356 3.936 50 30 endogenous,in-man BHEARN ClC(=NNc1ccccc1)c1ccccc1 ZINC000003957486 180567528 /nfs/dbraw/zinc/56/75/28/180567528.db2.gz IUSCIWAUZVKPPY-SSZFMOIBSA-N 0 0 230.698 3.699 50 30 BHEARN CC(C)C[C@H]1[C@@H](CNC2=CC(=O)CCC2)C1(C)C ZINC000003984270 187299731 /nfs/dbraw/zinc/29/97/31/187299731.db2.gz CMDXZZQSSAUTIA-LSDHHAIUSA-N 0 0 249.398 3.531 50 30 BHEARN Cc1c(/C(CC(C)C)=N/O)c2ccccc2n1C ZINC000003998714 177554200 /nfs/dbraw/zinc/55/42/00/177554200.db2.gz KGGBBKLCVHLCDS-DTQAZKPQSA-N 0 0 244.338 3.711 50 30 BHEARN O=C(/C=C/c1ccccc1Cl)c1ccccn1 ZINC000004010691 181840360 /nfs/dbraw/zinc/84/03/60/181840360.db2.gz KKKHVUICKJZSCW-CMDGGOBGSA-N 0 0 243.693 3.631 50 30 BHEARN COc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000004010693 175052678 /nfs/dbraw/zinc/05/26/78/175052678.db2.gz UGTXYTPJTDWEBQ-CMDGGOBGSA-N 0 0 244.315 3.653 50 30 BHEARN O=C(/C=C/c1ccccc1Cl)c1cccnc1 ZINC000004010820 384036124 /nfs/dbraw/zinc/03/61/24/384036124.db2.gz UYDZUMJCHXHXMM-BQYQJAHWSA-N 0 0 243.693 3.631 50 30 BHEARN O=C(/C=C/c1cccc(Cl)c1)c1ccccn1 ZINC000004010875 384036425 /nfs/dbraw/zinc/03/64/25/384036425.db2.gz HYYAYBSDFNHBDZ-BQYQJAHWSA-N 0 0 243.693 3.631 50 30 BHEARN N#CCC[C@@]12CCCCC1=Nc1ccccc12 ZINC000004011658 187246665 /nfs/dbraw/zinc/24/66/65/187246665.db2.gz DGDHJLWUOXGJCM-OAHLLOKOSA-N 0 0 224.307 3.888 50 30 BHEARN N#CCC[C@]12CCCCC1=Nc1ccccc12 ZINC000004011659 385284647 /nfs/dbraw/zinc/28/46/47/385284647.db2.gz DGDHJLWUOXGJCM-HNNXBMFYSA-N 0 0 224.307 3.888 50 30 BHEARN COc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000004013299 175047362 /nfs/dbraw/zinc/04/73/62/175047362.db2.gz XUFXKBJMCRJATM-FMIVXFBMSA-N 0 0 238.286 3.591 50 30 BHEARN Cc1oc2cc3c(C#N)c(C)oc3cc2c1C#N ZINC000004019994 372115370 /nfs/dbraw/zinc/11/53/70/372115370.db2.gz UVXZUUGRAGXFRV-UHFFFAOYSA-N 0 0 236.230 3.539 50 30 BHEARN COc1ccccc1/C=C/C(=O)c1ccsc1 ZINC000004020752 175313847 /nfs/dbraw/zinc/31/38/47/175313847.db2.gz CVDQWXZLMYGWAT-VOTSOKGWSA-N 0 0 244.315 3.653 50 30 BHEARN CC(=O)/C=C/C[C@H]1[C@H]2CC[C@H](C2)C1(C)C ZINC000004025943 187989801 /nfs/dbraw/zinc/98/98/01/187989801.db2.gz PMWMFQBVQIZNOD-VTYAVTIVSA-N 0 0 206.329 3.594 50 30 BHEARN CC(C)CC[C@]1(CC#N)CCOC(C)(C)C1 ZINC000004045815 372125628 /nfs/dbraw/zinc/12/56/28/372125628.db2.gz OQTNCWCJHLXNKY-AWEZNQCLSA-N 0 0 223.360 3.912 50 30 BHEARN CC(C)CC[C@@]1(CC#N)CCOC(C)(C)C1 ZINC000004045817 372125696 /nfs/dbraw/zinc/12/56/96/372125696.db2.gz OQTNCWCJHLXNKY-CQSZACIVSA-N 0 0 223.360 3.912 50 30 BHEARN Cc1cc(C#N)c(C)n1-c1ccc(Cl)cc1 ZINC000004054476 352633872 /nfs/dbraw/zinc/63/38/72/352633872.db2.gz NNKOFLYZYREQET-UHFFFAOYSA-N 0 0 230.698 3.619 50 30 BHEARN Cc1ccc(C)c(NC2(C#N)CCCCC2)c1 ZINC000004059282 386701757 /nfs/dbraw/zinc/70/17/57/386701757.db2.gz XNIBLQJWGUQJQY-UHFFFAOYSA-N 0 0 228.339 3.942 50 30 BHEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccco1 ZINC000004077506 181836514 /nfs/dbraw/zinc/83/65/14/181836514.db2.gz JEWKNWKYSQMIEM-VMPITWQZSA-N 0 0 232.666 3.829 50 30 BHEARN C/C(=N\O)[C@H]1C[C@H]1c1ccc(C(C)C)cc1 ZINC000004084767 188456793 /nfs/dbraw/zinc/45/67/93/188456793.db2.gz DIRRYKFZMWOFDR-OPBFZPCWSA-N 0 0 217.312 3.764 50 30 BHEARN C/C(=N\O)[C@H]1C[C@@H]1c1ccc(C(C)C)cc1 ZINC000004084768 187246917 /nfs/dbraw/zinc/24/69/17/187246917.db2.gz DIRRYKFZMWOFDR-BNQVXVOMSA-N 0 0 217.312 3.764 50 30 BHEARN C/C(=N\O)[C@@H]1C[C@@H]1c1ccc(C(C)C)cc1 ZINC000004084772 372133181 /nfs/dbraw/zinc/13/31/81/372133181.db2.gz DIRRYKFZMWOFDR-PBPDQSIOSA-N 0 0 217.312 3.764 50 30 BHEARN CCCC/C(C)=N/NC(=S)Nc1ccccc1 ZINC000004092189 168587201 /nfs/dbraw/zinc/58/72/01/168587201.db2.gz NBWWXJJUSBRRBG-RVDMUPIBSA-N 0 0 249.383 3.539 50 30 BHEARN CCCCC#Cc1cccc(NC(=O)C2CC2)c1 ZINC000004092925 187362949 /nfs/dbraw/zinc/36/29/49/187362949.db2.gz DSKIHQBCBWYDSX-UHFFFAOYSA-N 0 0 241.334 3.577 50 30 BHEARN C=C1CCC[C@]2(C)CC[C@@H](C(C)(C)O)C[C@@H]12 ZINC000004098262 346884804 /nfs/dbraw/zinc/88/48/04/346884804.db2.gz BOPIMTNSYWYZOC-VNHYZAJKSA-N 0 0 222.372 3.920 50 30 biogenic,in-vitro BHEARN Fc1ccccc1C=NNc1ccccc1Cl ZINC000004105159 181010767 /nfs/dbraw/zinc/01/07/67/181010767.db2.gz XUMZZOFSGKQHPZ-CXUHLZMHSA-N 0 0 248.688 3.925 50 30 BHEARN Cc1ccc(/C=C/C(=O)c2ccc(F)cc2)o1 ZINC000004108774 178354793 /nfs/dbraw/zinc/35/47/93/178354793.db2.gz WCFPLTFZUCXEDH-CMDGGOBGSA-N 0 0 230.238 3.623 50 30 BHEARN CC(C)(C)O[C@H]1CCCC2=CC(=O)CC[C@@]21C ZINC000004114478 188456989 /nfs/dbraw/zinc/45/69/89/188456989.db2.gz XBPYAATXTZMPBV-ZFWWWQNUSA-N 0 0 236.355 3.650 50 30 BHEARN N#Cc1c2ccccc2nc2ccc(Cl)cc12 ZINC000004115634 181079057 /nfs/dbraw/zinc/07/90/57/181079057.db2.gz YJXWFDRGDZWQTC-UHFFFAOYSA-N 0 0 238.677 3.913 50 30 BHEARN Cc1ccc2cc(CCC#N)c(Cl)nc2c1 ZINC000004137164 372149499 /nfs/dbraw/zinc/14/94/99/372149499.db2.gz MEJJHBCFKKUGEM-UHFFFAOYSA-N 0 0 230.698 3.653 50 30 BHEARN COc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000004175546 175052751 /nfs/dbraw/zinc/05/27/51/175052751.db2.gz KJHHAPASNNVTSN-KPKJPENVSA-N 0 0 238.286 3.591 50 30 endogenous,in-man BHEARN O=C(/C=C/c1ccc(F)cc1)c1cccs1 ZINC000004176561 384042254 /nfs/dbraw/zinc/04/22/54/384042254.db2.gz TUACRTLXMOTXHL-VMPITWQZSA-N 0 0 232.279 3.783 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000004176805 178368677 /nfs/dbraw/zinc/36/86/77/178368677.db2.gz OUDDTWPBSXBJOY-CMDGGOBGSA-N 0 0 228.316 3.953 50 30 BHEARN Cc1ccsc1C=NNc1ccccc1 ZINC000004178156 179534877 /nfs/dbraw/zinc/53/48/77/179534877.db2.gz ZXIISSRKPKENHP-UKTHLTGXSA-N 0 0 216.309 3.503 50 30 BHEARN O=C(/C=C/c1ccccc1Cl)c1ccc[nH]1 ZINC000004185327 384928218 /nfs/dbraw/zinc/92/82/18/384928218.db2.gz XSOAGLJGAHVYSG-BQYQJAHWSA-N 0 0 231.682 3.564 50 30 BHEARN CC(=O)C=C(C)Nc1cccc(C(F)(F)F)c1 ZINC000004235220 342745233 /nfs/dbraw/zinc/74/52/33/342745233.db2.gz KXRHFRNOXDARAF-VURMDHGXSA-N 0 0 243.228 3.610 50 30 BHEARN CC(=CNc1ccccc1)C(=O)c1ccccc1 ZINC000004235493 384050720 /nfs/dbraw/zinc/05/07/20/384050720.db2.gz DDPZTXHMCRWQCK-SEYXRHQNSA-N 0 0 237.302 3.885 50 30 BHEARN N#Cc1ccc(C(F)(F)F)cc1C(F)(F)F ZINC000004240938 322812892 /nfs/dbraw/zinc/81/28/92/322812892.db2.gz RQKXUWGXSNMDDS-UHFFFAOYSA-N 0 0 239.118 3.596 50 30 BHEARN Cc1ccc(O)c(C(=O)/C=C/c2ccccc2)c1 ZINC000004252607 342745636 /nfs/dbraw/zinc/74/56/36/342745636.db2.gz BPAVQKLQOSHOPN-CSKARUKUSA-N 0 0 238.286 3.597 50 30 biogenic,in-vitro BHEARN O=C(/C=C/N1CCCCCCC1)c1ccccc1 ZINC000004265254 384051887 /nfs/dbraw/zinc/05/18/87/384051887.db2.gz ZVIREKASEKCTJM-SDNWHVSQSA-N 0 0 243.350 3.649 50 30 BHEARN CC1=C(c2ccccc2)c2ccccc2C1=O ZINC000004266452 168088484 /nfs/dbraw/zinc/08/84/84/168088484.db2.gz UDWBAQZJOXYFCY-UHFFFAOYSA-N 0 0 220.271 3.705 50 30 BHEARN O=C(C=CNc1ccc(F)cc1)c1ccccc1 ZINC000004267536 181835088 /nfs/dbraw/zinc/83/50/88/181835088.db2.gz BSQQOJXYUMFLJC-ZHACJKMWSA-N 0 0 241.265 3.634 50 30 BHEARN Cc1ccc(/C=C/C(=O)c2ccccc2)cc1 ZINC000004269994 178354892 /nfs/dbraw/zinc/35/48/92/178354892.db2.gz XNLFHCPVTULKIV-VAWYXSNFSA-N 0 0 222.287 3.891 50 30 BHEARN O=C(/C=C/c1cccs1)c1ccccc1 ZINC000004276954 397922611 /nfs/dbraw/zinc/92/26/11/397922611.db2.gz VLDDOTFTMZJIEM-CMDGGOBGSA-N 0 0 214.289 3.644 50 30 BHEARN O=C(/C=C/c1ccsc1)c1ccccc1 ZINC000004276956 397922949 /nfs/dbraw/zinc/92/29/49/397922949.db2.gz UREUCWDGXKLIIY-VOTSOKGWSA-N 0 0 214.289 3.644 50 30 BHEARN O=C(/C=C/c1ccccc1)c1cccs1 ZINC000004276957 397922741 /nfs/dbraw/zinc/92/27/41/397922741.db2.gz DDNPADUKGZMCHV-CMDGGOBGSA-N 0 0 214.289 3.644 50 30 BHEARN Cc1ccc(Oc2cc(C#N)cc(Cl)n2)cc1 ZINC000004280877 178820142 /nfs/dbraw/zinc/82/01/42/178820142.db2.gz ZQKIQAVCNYLBDD-UHFFFAOYSA-N 0 0 244.681 3.707 50 30 BHEARN O=C(/C=C/c1ccc(F)cc1)c1ccc(F)cc1 ZINC000004284063 181837173 /nfs/dbraw/zinc/83/71/73/181837173.db2.gz AZBVDMNDUOURGI-XCVCLJGOSA-N 0 0 244.240 3.861 50 30 BHEARN O=C(/C=C/c1ccccc1F)c1ccccc1 ZINC000004293284 181840375 /nfs/dbraw/zinc/84/03/75/181840375.db2.gz BDKLZUBMPZORHL-ZHACJKMWSA-N 0 0 226.250 3.722 50 30 BHEARN CCC(=O)/C=C/C[C@@H]1CC=C(C)C1(C)C ZINC000004293623 168196742 /nfs/dbraw/zinc/19/67/42/168196742.db2.gz TWUIRVFTSHQTGA-WAFBPQNNSA-N 0 0 206.329 3.904 50 30 BHEARN CCC(=O)/C=C/C[C@H]1CC=C(C)C1(C)C ZINC000004293624 168197254 /nfs/dbraw/zinc/19/72/54/168197254.db2.gz TWUIRVFTSHQTGA-WMADIVHISA-N 0 0 206.329 3.904 50 30 BHEARN Cc1cc(SCC#N)c(Cl)cc1Cl ZINC000004300372 342746628 /nfs/dbraw/zinc/74/66/28/342746628.db2.gz TWEPKKMTDAQVEG-UHFFFAOYSA-N 0 0 232.135 3.918 50 30 BHEARN Cc1cc(SCC#N)c(C)cc1Cl ZINC000004300374 178218869 /nfs/dbraw/zinc/21/88/69/178218869.db2.gz CWEQKQHGDNNYJU-UHFFFAOYSA-N 0 0 211.717 3.573 50 30 BHEARN O=C(/C=C/c1cccc(F)c1)c1ccccc1 ZINC000004317034 384056731 /nfs/dbraw/zinc/05/67/31/384056731.db2.gz HMPMIRDTAXRDAQ-MDZDMXLPSA-N 0 0 226.250 3.722 50 30 BHEARN O=C(/C=C/c1cccc(F)c1)c1ccc(F)cc1 ZINC000004317038 181839880 /nfs/dbraw/zinc/83/98/80/181839880.db2.gz QAOGPZYAKOBUEO-RUDMXATFSA-N 0 0 244.240 3.861 50 30 BHEARN O=C(/C=C/c1cccc(F)c1)c1cccs1 ZINC000004317042 384056938 /nfs/dbraw/zinc/05/69/38/384056938.db2.gz YVXGQZUHJFKVBQ-VOTSOKGWSA-N 0 0 232.279 3.783 50 30 BHEARN O=C(/C=C/c1ccccc1F)c1ccc(F)cc1 ZINC000004317050 384056189 /nfs/dbraw/zinc/05/61/89/384056189.db2.gz IWCCSQWIFBNAHF-JXMROGBWSA-N 0 0 244.240 3.861 50 30 BHEARN O/N=C(\c1ccccc1)[C@@H]1CC2CCC1CC2 ZINC000004321917 384056232 /nfs/dbraw/zinc/05/62/32/384056232.db2.gz SJRJHXJXHYQAPT-CQFXSTRISA-N 0 0 229.323 3.691 50 30 BHEARN N#Cc1c(C(F)(F)F)cccc1C(F)(F)F ZINC000004329249 181072546 /nfs/dbraw/zinc/07/25/46/181072546.db2.gz ANWBHDYEEOSTSE-UHFFFAOYSA-N 0 0 239.118 3.596 50 30 BHEARN O/N=C(\Nc1cccc(Cl)c1)c1ccccc1 ZINC000004335882 386534573 /nfs/dbraw/zinc/53/45/73/386534573.db2.gz TWSAUTLVXZUWRY-UHFFFAOYSA-N 0 0 246.697 3.588 50 30 BHEARN CCCC[C@@H](CC)C(=O)Nc1ccccc1C#N ZINC000004356469 342855749 /nfs/dbraw/zinc/85/57/49/342855749.db2.gz VNBGLDMDQBQZRD-GFCCVEGCSA-N 0 0 244.338 3.713 50 30 BHEARN CCCC[C@H](CC)C(=O)Nc1ccccc1C#N ZINC000004356471 342855693 /nfs/dbraw/zinc/85/56/93/342855693.db2.gz VNBGLDMDQBQZRD-LBPRGKRZSA-N 0 0 244.338 3.713 50 30 BHEARN SCCCCCCCCCCS ZINC000004362803 342747065 /nfs/dbraw/zinc/74/70/65/342747065.db2.gz UOQACRNTVQWTFF-UHFFFAOYSA-N 0 0 206.420 3.967 50 30 BHEARN CCCCOc1ccc(/C(C)=N/O)cc1Cl ZINC000004365153 342857712 /nfs/dbraw/zinc/85/77/12/342857712.db2.gz UTHPBBVDPVGVST-NTEUORMPSA-N 0 0 241.718 3.717 50 30 BHEARN CC(=C\c1ccc(Cl)cc1)/C(C)=N/O ZINC000004368039 188276667 /nfs/dbraw/zinc/27/66/67/188276667.db2.gz MHTJEUOFLVQMCL-NJHPPEEMSA-N 0 0 209.676 3.593 50 30 in-vivo BHEARN CC(/C=C/C1=C(C)CCCC1(C)C)=N/O ZINC000004370261 342747175 /nfs/dbraw/zinc/74/71/75/342747175.db2.gz NXLBMDQTCMKAMF-UWWXTLEHSA-N 0 0 207.317 3.919 50 30 BHEARN CCOc1ccc(C=NNc2ccccc2)cc1 ZINC000004402211 342747733 /nfs/dbraw/zinc/74/77/33/342747733.db2.gz VIFKPPALNDYUPC-FOWTUZBSSA-N 0 0 240.306 3.531 50 30 BHEARN O=C(Nc1ccccc1)ON=C1CCCCC1 ZINC000004403601 182376970 /nfs/dbraw/zinc/37/69/70/182376970.db2.gz JDZBXMRBQJKAPB-UHFFFAOYSA-N 0 0 232.283 3.555 50 30 BHEARN O=C(/C=C/c1cccs1)c1ccc(F)cc1 ZINC000004409521 181845063 /nfs/dbraw/zinc/84/50/63/181845063.db2.gz IBVXMMKEECGSBJ-BQYQJAHWSA-N 0 0 232.279 3.783 50 30 BHEARN CC[C@@H](C#N)C12CC3CC(CC(C3)C1)C2 ZINC000004418989 342865416 /nfs/dbraw/zinc/86/54/16/342865416.db2.gz QWAPSBIAZLRAMV-PRTVBDMESA-N 0 0 203.329 3.753 50 30 BHEARN CC[C@H](C#N)C12CC3CC(CC(C3)C1)C2 ZINC000004418990 171218237 /nfs/dbraw/zinc/21/82/37/171218237.db2.gz QWAPSBIAZLRAMV-JEFIIJIESA-N 0 0 203.329 3.753 50 30 BHEARN N#CC(C#N)C1(Cc2ccccc2)CCCCC1 ZINC000004419845 347814175 /nfs/dbraw/zinc/81/41/75/347814175.db2.gz ZLTSEFGOXXACIG-UHFFFAOYSA-N 0 0 238.334 3.843 50 30 BHEARN C#CCn1c2ccccc2nc1-c1ccccc1C ZINC000004426947 398293836 /nfs/dbraw/zinc/29/38/36/398293836.db2.gz AXKSWIVKUUDIDS-UHFFFAOYSA-N 0 0 246.313 3.645 50 30 BHEARN C#CCn1c2ccccc2nc1-c1cccc(C)c1 ZINC000004426958 191075340 /nfs/dbraw/zinc/07/53/40/191075340.db2.gz WEGUYYIDUIBAJA-UHFFFAOYSA-N 0 0 246.313 3.645 50 30 BHEARN COc1ccccc1/C=C/C(=O)c1ccccc1 ZINC000004473135 175314374 /nfs/dbraw/zinc/31/43/74/175314374.db2.gz ZWTRSTWJBWJEFR-VAWYXSNFSA-N 0 0 238.286 3.591 50 30 BHEARN O/N=C(\c1ccccc1)[C@H]1CC2CCC1CC2 ZINC000004474351 384062258 /nfs/dbraw/zinc/06/22/58/384062258.db2.gz SJRJHXJXHYQAPT-VNSWKGLFSA-N 0 0 229.323 3.691 50 30 BHEARN CCC=CN=Nc1nc(-c2ccccc2)cs1 ZINC000004475385 187872461 /nfs/dbraw/zinc/87/24/61/187872461.db2.gz ASLYXEQNVBYABU-DEAVOCJISA-N 0 0 243.335 3.784 50 30 BHEARN Cc1nc(N=NC[C@H]2CC=CCC2)sc1C ZINC000004482807 180001313 /nfs/dbraw/zinc/00/13/13/180001313.db2.gz XCVJJCIEUXTNTC-LFTLCWSBSA-N 0 0 235.356 3.514 50 30 BHEARN Cc1nc(N=NC[C@@H]2CC=CCC2)sc1C ZINC000004482808 180001421 /nfs/dbraw/zinc/00/14/21/180001421.db2.gz XCVJJCIEUXTNTC-JYVXZMADSA-N 0 0 235.356 3.514 50 30 BHEARN N#Cc1ccc(-c2ccc(F)c(Cl)c2)o1 ZINC000004487721 181095430 /nfs/dbraw/zinc/09/54/30/181095430.db2.gz LPIZLEQWSVEAQD-UHFFFAOYSA-N 0 0 221.618 3.611 50 30 BHEARN N#CC1(/N=N/C2(C#N)CCCCC2)CCCCC1 ZINC000004521174 181027641 /nfs/dbraw/zinc/02/76/41/181027641.db2.gz KYIKRXIYLAGAKQ-ISLYRVAYSA-N 0 0 244.342 3.892 50 30 BHEARN C[C@@H](C#N)c1cccc(C(=O)c2ccccc2)c1 ZINC000004528630 342748627 /nfs/dbraw/zinc/74/86/27/342748627.db2.gz RGYOCHMZSLUCNP-LBPRGKRZSA-N 0 0 235.286 3.545 50 30 BHEARN Clc1ccc(NN=Cc2ccccc2)cc1 ZINC000004528852 342748581 /nfs/dbraw/zinc/74/85/81/342748581.db2.gz AKGWIUUTHDMBQU-XNTDXEJSSA-N 0 0 230.698 3.786 50 30 BHEARN CCCC(=O)/C(=C\c1ccccc1)CC ZINC000004530140 342748956 /nfs/dbraw/zinc/74/89/56/342748956.db2.gz YOFZPPBYHUNSNX-QBFSEMIESA-N 0 0 202.297 3.849 50 30 BHEARN C=C1C(C)(C)C(=C)C(C)(C)C(=O)C1(C)C ZINC000004530143 518658567 /nfs/dbraw/zinc/65/85/67/518658567.db2.gz YJJDCEYUTZHGDG-UHFFFAOYSA-N 0 0 206.329 3.760 50 30 BHEARN CC(=O)/C(=C\c1ccccc1)c1ccccc1 ZINC000004530687 188277032 /nfs/dbraw/zinc/27/70/32/188277032.db2.gz PXTNHINUEHWZIX-FOWTUZBSSA-N 0 0 222.287 3.816 50 30 BHEARN O=C(/C=C\C=C(Cl)Cl)c1ccccc1 ZINC000004532476 384990032 /nfs/dbraw/zinc/99/00/32/384990032.db2.gz SLTBUNVXRDNVFA-DAXSKMNVSA-N 0 0 227.090 3.745 50 30 BHEARN C=C(C)CC/C=C(/C)CCC(=O)OCC ZINC000004533360 191119623 /nfs/dbraw/zinc/11/96/23/191119623.db2.gz OCDABDCLHDBVBE-WQLSENKSSA-N 0 0 210.317 3.632 50 30 BHEARN C/C(=N\N=C(/C)c1ccccc1)c1ccccc1 ZINC000004537255 188276697 /nfs/dbraw/zinc/27/66/97/188276697.db2.gz MOKMQSIJAHPSQX-HBKJEHTGSA-N 0 0 236.318 3.920 50 30 BHEARN N#Cc1ccc(-c2ccccc2C(F)(F)F)o1 ZINC000004542175 181095007 /nfs/dbraw/zinc/09/50/07/181095007.db2.gz UIYISZKSAANMJY-UHFFFAOYSA-N 0 0 237.180 3.837 50 30 BHEARN Clc1ccccc1C=NNc1ccccc1 ZINC000004546956 342749135 /nfs/dbraw/zinc/74/91/35/342749135.db2.gz OZQVYOMIDPTAFG-XNTDXEJSSA-N 0 0 230.698 3.786 50 30 BHEARN Cc1ccc(/N=C/c2nc3ccccc3n2C)cc1 ZINC000004550615 178359480 /nfs/dbraw/zinc/35/94/80/178359480.db2.gz FCMSMHKUFDVQNE-GZTJUZNOSA-N 0 0 249.317 3.632 50 30 BHEARN C[C@@H]1c2ccccc2-c2ccc(C#N)cc21 ZINC000004557347 342889397 /nfs/dbraw/zinc/88/93/97/342889397.db2.gz CSAOEUZVMPVGGA-SNVBAGLBSA-N 0 0 205.260 3.690 50 30 BHEARN C[C@H]1c2ccccc2-c2ccc(C#N)cc21 ZINC000004557348 384409720 /nfs/dbraw/zinc/40/97/20/384409720.db2.gz CSAOEUZVMPVGGA-JTQLQIEISA-N 0 0 205.260 3.690 50 30 BHEARN C=C(CC(C)(C)C)CC(C)(C)C(=O)OCC ZINC000004566192 191119084 /nfs/dbraw/zinc/11/90/84/191119084.db2.gz FGPKUGATYSRRQR-UHFFFAOYSA-N 0 0 226.360 3.958 50 30 BHEARN O=C(/C=C\c1ccc(Cl)cc1)c1ccncc1 ZINC000004566593 384069612 /nfs/dbraw/zinc/06/96/12/384069612.db2.gz ZCYFIXMUCMZFLU-UTCJRWHESA-N 0 0 243.693 3.631 50 30 BHEARN O=C(/C=C\c1cccc(Cl)c1)c1ccccn1 ZINC000004566594 384069543 /nfs/dbraw/zinc/06/95/43/384069543.db2.gz HYYAYBSDFNHBDZ-FPLPWBNLSA-N 0 0 243.693 3.631 50 30 BHEARN O=C(/C=C\c1ccc(Cl)cc1)c1ccccn1 ZINC000004566600 384068983 /nfs/dbraw/zinc/06/89/83/384068983.db2.gz CITDASDVSCSOTC-TWGQIWQCSA-N 0 0 243.693 3.631 50 30 BHEARN O=C(/C=C\c1ccccc1Cl)c1ccccn1 ZINC000004566606 384069412 /nfs/dbraw/zinc/06/94/12/384069412.db2.gz KKKHVUICKJZSCW-HJWRWDBZSA-N 0 0 243.693 3.631 50 30 BHEARN O=C(/C=C\c1ccccc1Cl)c1cccnc1 ZINC000004566657 527657552 /nfs/dbraw/zinc/65/75/52/527657552.db2.gz UYDZUMJCHXHXMM-FPLPWBNLSA-N 0 0 243.693 3.631 50 30 BHEARN C[C@H](NC1=CC(=O)CC(C)(C)C1)c1ccccc1 ZINC000004566693 384426652 /nfs/dbraw/zinc/42/66/52/384426652.db2.gz QNQLMTJVVIKTIR-LBPRGKRZSA-N 0 0 243.350 3.610 50 30 BHEARN C[C@@H](NC1=CC(=O)CC(C)(C)C1)c1ccccc1 ZINC000004566697 175856815 /nfs/dbraw/zinc/85/68/15/175856815.db2.gz QNQLMTJVVIKTIR-GFCCVEGCSA-N 0 0 243.350 3.610 50 30 BHEARN COc1ccc(/C=C\C(=O)c2ccccc2)cc1 ZINC000004566887 175047948 /nfs/dbraw/zinc/04/79/48/175047948.db2.gz XUFXKBJMCRJATM-XFXZXTDPSA-N 0 0 238.286 3.591 50 30 BHEARN O=C(/C=C\c1cccc(Cl)c1)c1cccnc1 ZINC000004566947 384070693 /nfs/dbraw/zinc/07/06/93/384070693.db2.gz PBQDSGWKNQEJFH-SREVYHEPSA-N 0 0 243.693 3.631 50 30 BHEARN CC1=C/C(=N\OC(=O)c2ccco2)CC(C)(C)C1 ZINC000004567460 168089988 /nfs/dbraw/zinc/08/99/88/168089988.db2.gz SPPUYJAIIXSOFO-RVDMUPIBSA-N 0 0 247.294 3.559 50 30 BHEARN CCC(=O)/C=C\[C@H]1C(C)=CCCC1(C)C ZINC000004578645 168196473 /nfs/dbraw/zinc/19/64/73/168196473.db2.gz VPKMGDRERYMTJX-YXVBKTCISA-N 0 0 206.329 3.904 50 30 BHEARN Cc1cccc(/C=C/C(=O)c2ccccc2)c1 ZINC000004582482 179002747 /nfs/dbraw/zinc/00/27/47/179002747.db2.gz VQLMDARIPJTTAH-ZHACJKMWSA-N 0 0 222.287 3.891 50 30 BHEARN COc1ccc(/C=C/C(=O)c2cccs2)cc1 ZINC000004582906 175047460 /nfs/dbraw/zinc/04/74/60/175047460.db2.gz VMWUXSVSQGMOLS-RMKNXTFCSA-N 0 0 244.315 3.653 50 30 biogenic,in-vitro BHEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1cccs1 ZINC000004582944 178271034 /nfs/dbraw/zinc/27/10/34/178271034.db2.gz LPVXDJLVAQACSK-MDWZMJQESA-N 0 0 246.291 3.715 50 30 BHEARN Cc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000004582965 187827399 /nfs/dbraw/zinc/82/73/99/187827399.db2.gz PZHYCUFBBDDVKW-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN CC(C)=NOC(=O)Nc1ccc(C)c(Cl)c1 ZINC000004583033 188176062 /nfs/dbraw/zinc/17/60/62/188176062.db2.gz PXJDMNNSJXBWPW-UHFFFAOYSA-N 0 0 240.690 3.593 50 30 BHEARN Cc1cccc(NC(=O)ON=C2CCCCC2)c1 ZINC000004583038 179137931 /nfs/dbraw/zinc/13/79/31/179137931.db2.gz JOWWNLJWQSDIOA-UHFFFAOYSA-N 0 0 246.310 3.864 50 30 BHEARN Cc1ccccc1NC(=O)ON=C1CCCCC1 ZINC000004583045 179300231 /nfs/dbraw/zinc/30/02/31/179300231.db2.gz QCBBAIAGZGBUQS-UHFFFAOYSA-N 0 0 246.310 3.864 50 30 BHEARN CC(C)=NOC(=O)Nc1ccc(Cl)cc1C ZINC000004583092 191119157 /nfs/dbraw/zinc/11/91/57/191119157.db2.gz JQFFDYXZWORUFK-UHFFFAOYSA-N 0 0 240.690 3.593 50 30 BHEARN CC(C)=NOC(=O)Nc1cc(Cl)ccc1C ZINC000004583110 187316826 /nfs/dbraw/zinc/31/68/26/187316826.db2.gz SVISBWQEPYXUDR-UHFFFAOYSA-N 0 0 240.690 3.593 50 30 BHEARN Cc1ccc(NC(=O)ON=C2CCCCC2)cc1 ZINC000004583130 356362719 /nfs/dbraw/zinc/36/27/19/356362719.db2.gz ORRRORNCRAEXFO-UHFFFAOYSA-N 0 0 246.310 3.864 50 30 BHEARN CC(=NNc1cccc(Cl)c1)c1cccnc1 ZINC000004587066 187247228 /nfs/dbraw/zinc/24/72/28/187247228.db2.gz NWVOQCJXNPIPDJ-MHWRWJLKSA-N 0 0 245.713 3.571 50 30 BHEARN C[C@@H]1CCCC(N=Nc2ccccc2[N+](=O)[O-])C1 ZINC000004599341 176062449 /nfs/dbraw/zinc/06/24/49/176062449.db2.gz AQJIZTJNXAGSQN-RLZNRLDCSA-N 0 0 247.298 3.573 50 30 BHEARN C[C@H]1CCCC(N=Nc2ccccc2[N+](=O)[O-])C1 ZINC000004599342 177069314 /nfs/dbraw/zinc/06/93/14/177069314.db2.gz AQJIZTJNXAGSQN-SFEFGNTJSA-N 0 0 247.298 3.573 50 30 BHEARN CCSc1nc(CC)c2c(c1C#N)CCCC2 ZINC000004608301 170656888 /nfs/dbraw/zinc/65/68/88/170656888.db2.gz YFKWFGVVUBIXRP-UHFFFAOYSA-N 0 0 246.379 3.506 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccc(F)cc2)o1 ZINC000004612925 178369046 /nfs/dbraw/zinc/36/90/46/178369046.db2.gz TWJRBPVFXFCRNI-VMPITWQZSA-N 0 0 230.238 3.623 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2cccc(F)c2)o1 ZINC000004612932 178369371 /nfs/dbraw/zinc/36/93/71/178369371.db2.gz XFTFESMGIFGXLA-VOTSOKGWSA-N 0 0 230.238 3.623 50 30 BHEARN CCCC[C@@H](CC)C(=O)Nc1ccc(C#N)cc1 ZINC000004614976 343611377 /nfs/dbraw/zinc/61/13/77/343611377.db2.gz ONAHQOHAYDWYIL-CYBMUJFWSA-N 0 0 244.338 3.713 50 30 BHEARN CCCC[C@H](CC)C(=O)Nc1ccc(C#N)cc1 ZINC000004614977 343611607 /nfs/dbraw/zinc/61/16/07/343611607.db2.gz ONAHQOHAYDWYIL-ZDUSSCGKSA-N 0 0 244.338 3.713 50 30 BHEARN CC1(C)CC(=O)C=C(NC2CCCCCC2)C1 ZINC000004631328 384073073 /nfs/dbraw/zinc/07/30/73/384073073.db2.gz BPWWVPCPODEZSH-UHFFFAOYSA-N 0 0 235.371 3.572 50 30 BHEARN C[C@@H]1CCCC(=C\c2ccccc2)/C1=N/O ZINC000004656488 176062512 /nfs/dbraw/zinc/06/25/12/176062512.db2.gz SCVPFVRZISYFAS-BPNVXFKDSA-N 0 0 215.296 3.720 50 30 BHEARN Cc1ccc(/C=N/c2ccc([N+](=O)[O-])cc2C)o1 ZINC000004674982 491120974 /nfs/dbraw/zinc/12/09/74/491120974.db2.gz YTXIEMULODAJGD-RIYZIHGNSA-N 0 0 244.250 3.555 50 30 BHEARN C#CCCCCCCCCC(=O)NCCCC ZINC000004675024 491120963 /nfs/dbraw/zinc/12/09/63/491120963.db2.gz VNKYVFNWZCKFNX-UHFFFAOYSA-N 0 0 237.387 3.657 50 30 BHEARN CC(C)CCNC(=S)Nc1ccc(F)cc1 ZINC000004682523 342750167 /nfs/dbraw/zinc/75/01/67/342750167.db2.gz JVQRBKFTSHCKTN-UHFFFAOYSA-N 0 0 240.347 3.570 50 30 BHEARN Cc1cccc(NC=CC(=O)c2ccccc2)c1 ZINC000004688129 179120562 /nfs/dbraw/zinc/12/05/62/179120562.db2.gz LTBVSOCTICIKMT-ZHACJKMWSA-N 0 0 237.302 3.804 50 30 BHEARN C[C@H]1CCCC(=CNc2cccc(F)c2)C1=O ZINC000004690367 177069500 /nfs/dbraw/zinc/06/95/00/177069500.db2.gz QLFRNAPNDQUPIH-RGAIUGGKSA-N 0 0 233.286 3.511 50 30 BHEARN O=C1/C(=C/c2ccco2)CC/C1=C\c1ccco1 ZINC000004692964 342750686 /nfs/dbraw/zinc/75/06/86/342750686.db2.gz UIVKNNAQRINTRE-WGDLNXRISA-N 0 0 240.258 3.703 50 30 BHEARN C=C1SC(Nc2ccccc2OC)=NC1(C)C ZINC000004693101 386784569 /nfs/dbraw/zinc/78/45/69/386784569.db2.gz DQLHUQCYCSOLCZ-UHFFFAOYSA-N 0 0 248.351 3.502 50 30 BHEARN O/N=C(\c1ccccc1)c1ccc(Cl)cc1 ZINC000004693328 384075814 /nfs/dbraw/zinc/07/58/14/384075814.db2.gz NIMKUYDSEKAHMG-FYWRMAATSA-N 0 0 231.682 3.567 50 30 BHEARN O=C1c2ccccc2C/C1=C\c1cccs1 ZINC000004693468 342750536 /nfs/dbraw/zinc/75/05/36/342750536.db2.gz YHECXULPVMYYFC-PKNBQFBNSA-N 0 0 226.300 3.571 50 30 BHEARN COc1cccc(/C=C\C(=O)c2ccccc2)c1 ZINC000004696668 175240928 /nfs/dbraw/zinc/24/09/28/175240928.db2.gz IWFHVAAFIDSBRL-KHPPLWFESA-N 0 0 238.286 3.591 50 30 BHEARN CC[C@]1(c2cccc(OC)c2)CCCC/C1=N\O ZINC000004698683 342750570 /nfs/dbraw/zinc/75/05/70/342750570.db2.gz DXQBIKXUBNQJPG-DPEHCCBOSA-N 0 0 247.338 3.747 50 30 BHEARN CC(=NNc1ccccc1)c1ccccc1 ZINC000004698915 384075936 /nfs/dbraw/zinc/07/59/36/384075936.db2.gz CPSCIFXVLXCFIQ-NTCAYCPXSA-N 0 0 210.280 3.523 50 30 BHEARN CC(=NNc1ccccc1)c1cccs1 ZINC000004699795 346606929 /nfs/dbraw/zinc/60/69/29/346606929.db2.gz QWAZWODLXPIHLO-JLHYYAGUSA-N 0 0 216.309 3.584 50 30 BHEARN O=C1c2ccccc2CC/C1=C\c1cccs1 ZINC000004709595 182711997 /nfs/dbraw/zinc/71/19/97/182711997.db2.gz YQJIGFWRZFDEDU-ZRDIBKRKSA-N 0 0 240.327 3.961 50 30 BHEARN N#Cc1ccccc1CSc1ccc(F)cc1 ZINC000004723787 181147427 /nfs/dbraw/zinc/14/74/27/181147427.db2.gz IDLYBMVTJBGIJR-UHFFFAOYSA-N 0 0 243.306 3.990 50 30 BHEARN CSc1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000004725593 342751246 /nfs/dbraw/zinc/75/12/46/342751246.db2.gz SCYQNFXYHAEOPR-RMKNXTFCSA-N 0 0 244.315 3.898 50 30 BHEARN CC(=O)C=C(C)Nc1ccc2ccccc2c1 ZINC000004728559 187928349 /nfs/dbraw/zinc/92/83/49/187928349.db2.gz UVDQODWGRZEDQC-PKNBQFBNSA-N 0 0 225.291 3.745 50 30 BHEARN CCc1ccc(/N=C/c2cc(C)n(C)c2C)cc1 ZINC000004740745 342751548 /nfs/dbraw/zinc/75/15/48/342751548.db2.gz DBXWOINWEXZEQM-GZTJUZNOSA-N 0 0 240.350 3.955 50 30 BHEARN N#Cc1c2c(sc1-n1cccc1)CCCCC2 ZINC000004742274 181072488 /nfs/dbraw/zinc/07/24/88/181072488.db2.gz BPFUZHFWEMTFCU-UHFFFAOYSA-N 0 0 242.347 3.679 50 30 BHEARN CC(N=Nc1nc2ccccc2o1)C(C)(C)C ZINC000004747145 187299899 /nfs/dbraw/zinc/29/98/99/187299899.db2.gz NPPAPEWJJPVKFD-OQLLNIDSSA-N 0 0 231.299 3.662 50 30 BHEARN O=C(C=CNc1cccc(F)c1)c1cccs1 ZINC000004754700 181834491 /nfs/dbraw/zinc/83/44/91/181834491.db2.gz YGVAVKISCMUVEJ-VOTSOKGWSA-N 0 0 247.294 3.696 50 30 BHEARN O/N=C(\Nc1ccccc1)c1cccc(Cl)c1 ZINC000004761267 181825151 /nfs/dbraw/zinc/82/51/51/181825151.db2.gz ZCIQXJNJRXOWAT-UHFFFAOYSA-N 0 0 246.697 3.588 50 30 BHEARN C=C1N(CCC)c2ccccc2C1(C)C ZINC000004774848 191931262 /nfs/dbraw/zinc/93/12/62/191931262.db2.gz BBGIICUNOOMRBP-UHFFFAOYSA-N 0 0 201.313 3.708 50 30 BHEARN O=C(/C=C/c1ccccc1Cl)c1ccco1 ZINC000004774980 181841426 /nfs/dbraw/zinc/84/14/26/181841426.db2.gz DEOPYSWIQAMXMC-BQYQJAHWSA-N 0 0 232.666 3.829 50 30 BHEARN CC(C)=NOC(=O)Nc1cccc2ccccc21 ZINC000004774994 387233857 /nfs/dbraw/zinc/23/38/57/387233857.db2.gz RMQOCXBLFNWALP-UHFFFAOYSA-N 0 0 242.278 3.784 50 30 BHEARN CCc1cccc(C)c1NC(=O)ON=C(C)C ZINC000004775527 387233442 /nfs/dbraw/zinc/23/34/42/387233442.db2.gz IIGWCZPYGDZEIW-UHFFFAOYSA-N 0 0 234.299 3.502 50 30 BHEARN CCc1cccc(CC)c1NC(=O)ON=C(C)C ZINC000004776564 387233522 /nfs/dbraw/zinc/23/35/22/387233522.db2.gz PSDMANWOKDRKDF-UHFFFAOYSA-N 0 0 248.326 3.756 50 30 BHEARN CC(C)=NOC(=O)Nc1c(C)cccc1Cl ZINC000004776591 356362791 /nfs/dbraw/zinc/36/27/91/356362791.db2.gz AORBLCKTKSKWDH-UHFFFAOYSA-N 0 0 240.690 3.593 50 30 BHEARN CC/C(=N\O)c1cc(Cl)ccc1Cl ZINC000004783906 384079648 /nfs/dbraw/zinc/07/96/48/384079648.db2.gz AUNLCDXZWHNEPS-FMIVXFBMSA-N 0 0 218.083 3.582 50 30 BHEARN Cc1ccccc1NC=CC(=O)c1ccccc1 ZINC000004784181 179296155 /nfs/dbraw/zinc/29/61/55/179296155.db2.gz AXGQHNHPIXRPTP-VAWYXSNFSA-N 0 0 237.302 3.804 50 30 BHEARN CC(C)c1nc(Cl)c(C#N)c2c1CCCC2 ZINC000004785838 344240098 /nfs/dbraw/zinc/24/00/98/344240098.db2.gz GKRCTNRJSDOOJR-UHFFFAOYSA-N 0 0 234.730 3.609 50 30 BHEARN CCCCc1nc(Cl)c(C#N)c2c1CCCC2 ZINC000004785899 169026526 /nfs/dbraw/zinc/02/65/26/169026526.db2.gz IAXPBPSBSCNEEI-UHFFFAOYSA-N 0 0 248.757 3.828 50 30 BHEARN O=C(/C=C\c1ccccc1)c1ccc(F)cc1 ZINC000004786736 384080974 /nfs/dbraw/zinc/08/09/74/384080974.db2.gz VKNQSJQWRINEFS-WDZFZDKYSA-N 0 0 226.250 3.722 50 30 BHEARN Cc1ccc(/C=C\C(=O)c2ccccc2)cc1 ZINC000004791991 178358286 /nfs/dbraw/zinc/35/82/86/178358286.db2.gz XNLFHCPVTULKIV-QXMHVHEDSA-N 0 0 222.287 3.891 50 30 BHEARN Cc1ccccc1C(=O)/C=C/c1ccccc1 ZINC000004792771 188223283 /nfs/dbraw/zinc/22/32/83/188223283.db2.gz PCAISRUDFVOFHM-VAWYXSNFSA-N 0 0 222.287 3.891 50 30 BHEARN CC/C(C)=N/N[C@@](C)(CC)c1ccccc1 ZINC000004800320 387234200 /nfs/dbraw/zinc/23/42/00/387234200.db2.gz BJXCJJPBJWPQDJ-YEQVNJDRSA-N 0 0 218.344 3.687 50 30 BHEARN CC/C(C)=N/N[C@](C)(CC)c1ccccc1 ZINC000004800323 387234416 /nfs/dbraw/zinc/23/44/16/387234416.db2.gz BJXCJJPBJWPQDJ-FQZGENGWSA-N 0 0 218.344 3.687 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccccc2)s1 ZINC000004802309 178368703 /nfs/dbraw/zinc/36/87/03/178368703.db2.gz AOUMOFQEBZGSPD-CMDGGOBGSA-N 0 0 228.316 3.953 50 30 BHEARN COc1cccc(C(=O)/C=C\c2ccccc2)c1 ZINC000004803175 346252137 /nfs/dbraw/zinc/25/21/37/346252137.db2.gz YBUUDNGHUKBXSG-KHPPLWFESA-N 0 0 238.286 3.591 50 30 BHEARN CC(=O)C=CNc1ccc2ccccc2c1 ZINC000004823562 188052274 /nfs/dbraw/zinc/05/22/74/188052274.db2.gz TYRZVTRYXQDVMQ-OQLLNIDSSA-N 0 0 211.264 3.521 50 30 BHEARN O=C1c2ccccc2C/C1=C\c1ccsc1 ZINC000004826062 344442882 /nfs/dbraw/zinc/44/28/82/344442882.db2.gz TVLJTLQCDJYBBE-KPKJPENVSA-N 0 0 226.300 3.571 50 30 BHEARN N#C[C@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000004826142 188276799 /nfs/dbraw/zinc/27/67/99/188276799.db2.gz OZTNTRFNRLHMKC-CQSZACIVSA-N 0 0 227.694 3.995 50 30 BHEARN N#C[C@@H](c1ccccc1)c1ccc(Cl)cc1 ZINC000004826153 342752815 /nfs/dbraw/zinc/75/28/15/342752815.db2.gz OZTNTRFNRLHMKC-AWEZNQCLSA-N 0 0 227.694 3.995 50 30 BHEARN N#Cc1ccc(OCc2ccccc2Cl)cc1 ZINC000004826370 181128499 /nfs/dbraw/zinc/12/84/99/181128499.db2.gz PVDCGRRJVOGSRT-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN CC(=O)O/N=C1/CCCC[C@@H]1C1=CCCCC1 ZINC000004828914 347365873 /nfs/dbraw/zinc/36/58/73/347365873.db2.gz NTFVMHUZTOBWAN-FARYLTDUSA-N 0 0 235.327 3.596 50 30 BHEARN CC(=O)O/N=C1/CCCC[C@H]1C1=CCCCC1 ZINC000004828916 347365840 /nfs/dbraw/zinc/36/58/40/347365840.db2.gz NTFVMHUZTOBWAN-YCPJBFQXSA-N 0 0 235.327 3.596 50 30 BHEARN C[C@]12CC=CC[C@H]1[C@H]1CCC(=O)C=C1CC2 ZINC000004831141 385013884 /nfs/dbraw/zinc/01/38/84/385013884.db2.gz GZZGLTRHSOLVJB-SOUVJXGZSA-N 0 0 216.324 3.658 50 30 BHEARN C[C@]12CC=CC[C@H]1[C@@H]1CCC(=O)C=C1CC2 ZINC000004831143 177483383 /nfs/dbraw/zinc/48/33/83/177483383.db2.gz GZZGLTRHSOLVJB-QLFBSQMISA-N 0 0 216.324 3.658 50 30 BHEARN N#Cc1ccc(-c2ccccc2Br)o1 ZINC000004840326 181094780 /nfs/dbraw/zinc/09/47/80/181094780.db2.gz HQTHDRHNTTXCJD-UHFFFAOYSA-N 0 0 248.079 3.581 50 30 BHEARN CC(C)Cc1nc(Cl)c(C#N)c2c1CCCC2 ZINC000004871781 384180183 /nfs/dbraw/zinc/18/01/83/384180183.db2.gz HWGLHMRHFMPOCU-UHFFFAOYSA-N 0 0 248.757 3.684 50 30 BHEARN O=C(/C=C\c1ccc(F)cc1)c1ccccc1 ZINC000004901212 384088724 /nfs/dbraw/zinc/08/87/24/384088724.db2.gz NYSCQZARWVHQBE-FLIBITNWSA-N 0 0 226.250 3.722 50 30 BHEARN Cc1ccc(NN=Cc2ccc(F)c(F)c2)cc1 ZINC000004920932 342754354 /nfs/dbraw/zinc/75/43/54/342754354.db2.gz QLTCTWVEIGXCNC-RQZCQDPDSA-N 0 0 246.260 3.719 50 30 BHEARN O/N=C(/C=C/c1ccccc1)c1ccccc1 ZINC000004947465 181824402 /nfs/dbraw/zinc/82/44/02/181824402.db2.gz IXQYPXRYRSEMAA-AQVAVHIYSA-N 0 0 223.275 3.578 50 30 BHEARN Cc1ccccc1/N=C/c1ccc([N+](=O)[O-])s1 ZINC000004948761 635168622 /nfs/dbraw/zinc/16/86/22/635168622.db2.gz LDLUCYXZTRAAHE-MDWZMJQESA-N 0 0 246.291 3.715 50 30 BHEARN COc1ccc(OCCCCCCS)cc1 ZINC000004951047 524945534 /nfs/dbraw/zinc/94/55/34/524945534.db2.gz PFFHVFVDYQOFNW-UHFFFAOYSA-N 0 0 240.368 3.564 50 30 BHEARN C/C(=N/O)c1ccc(C2CCCCC2)cc1 ZINC000004951793 188276254 /nfs/dbraw/zinc/27/62/54/188276254.db2.gz CQGBYUVOBDHUCU-PTNGSMBKSA-N 0 0 217.312 3.933 50 30 BHEARN O=C1c2ccccc2S/C1=C/c1ccco1 ZINC000004953571 346608821 /nfs/dbraw/zinc/60/88/21/346608821.db2.gz RBJUYMGFIGINOV-XYOKQWHBSA-N 0 0 228.272 3.609 50 30 BHEARN C/C(=N\N(C)c1ccccc1)c1ccc(C)cc1 ZINC000004955128 384090322 /nfs/dbraw/zinc/09/03/22/384090322.db2.gz JTPVLWGXPYHXRM-SAPNQHFASA-N 0 0 238.334 3.855 50 30 BHEARN COc1cccc(C(C)=NNc2ccccc2)c1 ZINC000004955539 175240009 /nfs/dbraw/zinc/24/00/09/175240009.db2.gz XYUFTDQYJYIODJ-FOWTUZBSSA-N 0 0 240.306 3.531 50 30 BHEARN O/N=C1\C[C@@H](c2ccccc2)OC12CCCCC2 ZINC000004957545 384090440 /nfs/dbraw/zinc/09/04/40/384090440.db2.gz WXYBXIRPQGDLER-YZGLPLCXSA-N 0 0 245.322 3.681 50 30 BHEARN O/N=C1\C[C@H](c2ccccc2)OC12CCCCC2 ZINC000004957546 181828247 /nfs/dbraw/zinc/82/82/47/181828247.db2.gz WXYBXIRPQGDLER-ZPTIMJQQSA-N 0 0 245.322 3.681 50 30 BHEARN CCCCSc1nc2c(cc1C#N)CCCC2 ZINC000004978427 168934299 /nfs/dbraw/zinc/93/42/99/168934299.db2.gz XZHAFYIWTBFTRY-UHFFFAOYSA-N 0 0 246.379 3.724 50 30 BHEARN N#Cc1ccc(/C=C/C(=O)c2cccs2)cc1 ZINC000004986128 342755709 /nfs/dbraw/zinc/75/57/09/342755709.db2.gz UXNJASRGPZSIAN-BQYQJAHWSA-N 0 0 239.299 3.516 50 30 BHEARN CCOc1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000004993536 170534895 /nfs/dbraw/zinc/53/48/95/170534895.db2.gz IWQLZGSBLRKLIV-JXMROGBWSA-N 0 0 242.274 3.574 50 30 BHEARN COc1ccccc1/C=C/C(=O)c1cccs1 ZINC000005008635 175313953 /nfs/dbraw/zinc/31/39/53/175313953.db2.gz QRMITMXJSQXKJS-CMDGGOBGSA-N 0 0 244.315 3.653 50 30 BHEARN COc1ccc(/C=C/C(C)=C/C=C/C(C)=O)cc1 ZINC000005008726 175047444 /nfs/dbraw/zinc/04/74/44/175047444.db2.gz QMMBJYNLQSWZHB-KEPDQRBWSA-N 0 0 242.318 3.800 50 30 BHEARN Cc1csc(N=NC[C@@H](C)c2ccccc2)n1 ZINC000005010200 344899017 /nfs/dbraw/zinc/89/90/17/344899017.db2.gz MZYDSVGYKPVGPQ-DOQDJBIESA-N 0 0 245.351 3.653 50 30 BHEARN Cc1csc(N=NC[C@H](C)c2ccccc2)n1 ZINC000005010201 344899024 /nfs/dbraw/zinc/89/90/24/344899024.db2.gz MZYDSVGYKPVGPQ-WULZRQGASA-N 0 0 245.351 3.653 50 30 BHEARN O=C(/C=C/c1ccccc1)/C=C\c1ccccc1 ZINC000005014573 384094170 /nfs/dbraw/zinc/09/41/70/384094170.db2.gz WMKGGPCROCCUDY-HEEUSZRZSA-N 0 0 234.298 3.982 50 30 BHEARN N#C[C@@H]1CC(c2ccccc2)=N[C@@H]1c1ccccc1 ZINC000005046017 181058943 /nfs/dbraw/zinc/05/89/43/181058943.db2.gz WJQQITMUIRDYKK-DOTOQJQBSA-N 0 0 246.313 3.760 50 30 BHEARN N#C[C@@H]1CC(c2ccccc2)=N[C@H]1c1ccccc1 ZINC000005046018 181059100 /nfs/dbraw/zinc/05/91/00/181059100.db2.gz WJQQITMUIRDYKK-RDJZCZTQSA-N 0 0 246.313 3.760 50 30 BHEARN N#C[C@H]1CC(c2ccccc2)=N[C@@H]1c1ccccc1 ZINC000005046020 181068090 /nfs/dbraw/zinc/06/80/90/181068090.db2.gz WJQQITMUIRDYKK-NVXWUHKLSA-N 0 0 246.313 3.760 50 30 BHEARN N#C[C@H]1CC(c2ccccc2)=N[C@H]1c1ccccc1 ZINC000005046021 181067708 /nfs/dbraw/zinc/06/77/08/181067708.db2.gz WJQQITMUIRDYKK-WBVHZDCISA-N 0 0 246.313 3.760 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2ccccc2O)cc1 ZINC000005052247 178370623 /nfs/dbraw/zinc/37/06/23/178370623.db2.gz WWNBWYJVZCFWRS-KHPPLWFESA-N 0 0 238.286 3.597 50 30 BHEARN CC1CCC(N=Nc2nc3ccccc3[nH]2)CC1 ZINC000005070674 168149365 /nfs/dbraw/zinc/14/93/65/168149365.db2.gz KRPGEUPFAVFRJW-UHFFFAOYSA-N 0 0 242.326 3.541 50 30 BHEARN c1ccc2[nH]c(N=NC3CCCCCC3)nc2c1 ZINC000005070684 183435974 /nfs/dbraw/zinc/43/59/74/183435974.db2.gz SSDCHTLKIYIHOL-UHFFFAOYSA-N 0 0 242.326 3.685 50 30 BHEARN C[C@@H]1CCCCC1N=Nc1nc2ccccc2[nH]1 ZINC000005070859 344931038 /nfs/dbraw/zinc/93/10/38/344931038.db2.gz BPOAICCYARPGCI-SNVBAGLBSA-N 0 0 242.326 3.541 50 30 BHEARN C[C@H]1CCCCC1N=Nc1nc2ccccc2[nH]1 ZINC000005070862 344930790 /nfs/dbraw/zinc/93/07/90/344930790.db2.gz BPOAICCYARPGCI-JTQLQIEISA-N 0 0 242.326 3.541 50 30 BHEARN C=C(C)[C@H]1CC[C@]2(C)CCC(=O)C=C2C1 ZINC000005081115 342757652 /nfs/dbraw/zinc/75/76/52/342757652.db2.gz NBEKVDFBSCFXPP-SMDDNHRTSA-N 0 0 204.313 3.658 50 30 BHEARN Cc1ccc(/C=C/C(=O)c2ccc(O)cc2)cc1 ZINC000005102183 178354486 /nfs/dbraw/zinc/35/44/86/178354486.db2.gz WSNQCLMGWCDWPM-IZZDOVSWSA-N 0 0 238.286 3.597 50 30 BHEARN Cc1ccccc1/C=C/C(=O)c1ccc(O)cc1 ZINC000005128108 344956942 /nfs/dbraw/zinc/95/69/42/344956942.db2.gz CFCIAXFIRGJVBG-DHZHZOJOSA-N 0 0 238.286 3.597 50 30 BHEARN O=C(/C=C/c1ccc(Cl)cc1)c1cccnc1 ZINC000005128253 397930038 /nfs/dbraw/zinc/93/00/38/397930038.db2.gz FSCXVFQUEGRJLW-VMPITWQZSA-N 0 0 243.693 3.631 50 30 BHEARN O=C1c2ccccc2CC/C1=C\c1ccsc1 ZINC000005128638 182711318 /nfs/dbraw/zinc/71/13/18/182711318.db2.gz JCQSAWCIZPUUBS-UKTHLTGXSA-N 0 0 240.327 3.961 50 30 BHEARN SC(c1ccccc1)c1ccccc1 ZINC000005138972 183315681 /nfs/dbraw/zinc/31/56/81/183315681.db2.gz ORKZATPRQQSLDT-UHFFFAOYSA-N 0 0 200.306 3.706 50 30 BHEARN N#C[C@H](c1ccc(N)cc1)c1ccc(Cl)cc1 ZINC000005161944 181066549 /nfs/dbraw/zinc/06/65/49/181066549.db2.gz LAHMKDKBYBEURU-AWEZNQCLSA-N 0 0 242.709 3.578 50 30 BHEARN N#C[C@@H](c1ccc(N)cc1)c1ccc(Cl)cc1 ZINC000005161946 181057788 /nfs/dbraw/zinc/05/77/88/181057788.db2.gz LAHMKDKBYBEURU-CQSZACIVSA-N 0 0 242.709 3.578 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000005201514 178370761 /nfs/dbraw/zinc/37/07/61/178370761.db2.gz SSXZWAYXQSKEMV-XFXZXTDPSA-N 0 0 222.287 3.891 50 30 BHEARN Cc1ccc(NC2=CC(=O)CC(C)(C)C2)c(C)c1 ZINC000005212411 349304169 /nfs/dbraw/zinc/30/41/69/349304169.db2.gz SQOILRORYSQRAP-UHFFFAOYSA-N 0 0 243.350 3.988 50 30 BHEARN O/N=C1\CCCC[C@H]1c1nccc2ccccc21 ZINC000005269547 384962501 /nfs/dbraw/zinc/96/25/01/384962501.db2.gz LQMAWQQDZHYWJB-UDIPDBSGSA-N 0 0 240.306 3.723 50 30 BHEARN O/N=C1\CCCC[C@@H]1c1nccc2ccccc21 ZINC000005269553 384961956 /nfs/dbraw/zinc/96/19/56/384961956.db2.gz LQMAWQQDZHYWJB-CQQXOOPHSA-N 0 0 240.306 3.723 50 30 BHEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccccn1 ZINC000005280611 384109640 /nfs/dbraw/zinc/10/96/40/384109640.db2.gz CITDASDVSCSOTC-RMKNXTFCSA-N 0 0 243.693 3.631 50 30 BHEARN Oc1ccc(Cl)cc1/C=N/c1cccc(F)c1 ZINC000005286763 183273867 /nfs/dbraw/zinc/27/38/67/183273867.db2.gz JBAVLOGIZIWPKC-LZYBPNLTSA-N 0 0 249.672 3.935 50 30 BHEARN Oc1ccccc1/C=N\c1ccc(Cl)cc1F ZINC000005287286 183300499 /nfs/dbraw/zinc/30/04/99/183300499.db2.gz ZLVVASPTWGDYQP-PXNMLYILSA-N 0 0 249.672 3.935 50 30 BHEARN Cc1ccc(F)cc1/N=C\c1ccccc1O ZINC000005287298 346180819 /nfs/dbraw/zinc/18/08/19/346180819.db2.gz OVZMWSIICVLEAM-SXGWCWSVSA-N 0 0 229.254 3.590 50 30 BHEARN Oc1ccccc1/C=N\c1ccc(F)cc1Cl ZINC000005287525 183299907 /nfs/dbraw/zinc/29/99/07/183299907.db2.gz KZXRJDILJAEPCC-PXNMLYILSA-N 0 0 249.672 3.935 50 30 BHEARN Cc1ccc(/N=C\c2ccccc2O)c(F)c1 ZINC000005288154 178359163 /nfs/dbraw/zinc/35/91/63/178359163.db2.gz GELNGPWSOBWSSS-SXGWCWSVSA-N 0 0 229.254 3.590 50 30 BHEARN Oc1ccccc1/C=N\c1ccc2c(c1)CCC2 ZINC000005288970 183299375 /nfs/dbraw/zinc/29/93/75/183299375.db2.gz CUBNDWWMCBJZBL-BOPFTXTBSA-N 0 0 237.302 3.632 50 30 BHEARN Cc1cc(F)ccc1/N=C\c1ccccc1O ZINC000005289746 178080447 /nfs/dbraw/zinc/08/04/47/178080447.db2.gz UBYFQUHHBRRZKO-SXGWCWSVSA-N 0 0 229.254 3.590 50 30 BHEARN Oc1ccccc1/C=N\c1cccc(Cl)c1F ZINC000005290523 183299984 /nfs/dbraw/zinc/29/99/84/183299984.db2.gz IMMQPCKQYAZUIT-PXNMLYILSA-N 0 0 249.672 3.935 50 30 BHEARN Fc1ccccc1OCCCCCCS ZINC000005332536 343139516 /nfs/dbraw/zinc/13/95/16/343139516.db2.gz NWFGQBMSYDJGCT-UHFFFAOYSA-N 0 0 228.332 3.695 50 30 BHEARN Cc1cc([N+](=O)[O-])ccc1/N=C/c1ccccc1 ZINC000005362027 178271246 /nfs/dbraw/zinc/27/12/46/178271246.db2.gz UQMNNWIMPWPBPZ-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN CC(=O)O/N=C1\CCCC[C@@H]1C1=CCCCC1 ZINC000005378681 385053266 /nfs/dbraw/zinc/05/32/66/385053266.db2.gz NTFVMHUZTOBWAN-LTOKCNDWSA-N 0 0 235.327 3.596 50 30 BHEARN CC(=O)O/N=C1\CCCC[C@H]1C1=CCCCC1 ZINC000005378683 322814664 /nfs/dbraw/zinc/81/46/64/322814664.db2.gz NTFVMHUZTOBWAN-NPIURYIMSA-N 0 0 235.327 3.596 50 30 BHEARN C[C@@H](C#N)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000005406832 346212572 /nfs/dbraw/zinc/21/25/72/346212572.db2.gz KCIKWYDCGQMANM-LBPRGKRZSA-N 0 0 248.285 3.516 50 30 BHEARN C[C@H](C#N)Oc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000005406835 346212966 /nfs/dbraw/zinc/21/29/66/346212966.db2.gz KCIKWYDCGQMANM-GFCCVEGCSA-N 0 0 248.285 3.516 50 30 BHEARN CCCCC/C(=N\O)c1cc(Cl)ccc1O ZINC000005417745 342763655 /nfs/dbraw/zinc/76/36/55/342763655.db2.gz YVXVRVORXVRTNW-SDNWHVSQSA-N 0 0 241.718 3.804 50 30 BHEARN Cc1cccc(/C=N/c2ccc([N+](=O)[O-])cc2)c1 ZINC000005418226 384113801 /nfs/dbraw/zinc/11/38/01/384113801.db2.gz VQCDHUITEKSJND-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN Cc1ccccc1/C=N/c1ccc([N+](=O)[O-])cc1 ZINC000005420388 179244183 /nfs/dbraw/zinc/24/41/83/179244183.db2.gz CKBFTNIWYVHAJM-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN CN(C(=S)Nc1ccccc1)c1ccccc1 ZINC000005423065 172292110 /nfs/dbraw/zinc/29/21/10/172292110.db2.gz WFICXIZBSZGSGV-UHFFFAOYSA-N 0 0 242.347 3.740 50 30 BHEARN CCc1ccc(C=NNc2ccccc2)cc1 ZINC000005470872 342764595 /nfs/dbraw/zinc/76/45/95/342764595.db2.gz SUJLXRDULVYZFQ-FOWTUZBSSA-N 0 0 224.307 3.695 50 30 BHEARN Cc1cc(C)c2ccc(CC#N)c-2c(C)c1 ZINC000005534966 342765550 /nfs/dbraw/zinc/76/55/50/342765550.db2.gz QGQKCBSGQCYJAM-UHFFFAOYSA-N 0 0 209.292 3.783 50 30 BHEARN Cc1ccc(Oc2ccc(C#N)cc2)cc1 ZINC000005541816 385162500 /nfs/dbraw/zinc/16/25/00/385162500.db2.gz ISMMAUUEMOWLIC-UHFFFAOYSA-N 0 0 209.248 3.659 50 30 BHEARN COc1ccc(C)cc1/C(=N/O)C1CCCCC1 ZINC000005541877 175073294 /nfs/dbraw/zinc/07/32/94/175073294.db2.gz CTBCNDWSGRYCSB-FOCLMDBBSA-N 0 0 247.338 3.762 50 30 BHEARN CC(=NNc1ccccc1)c1ccc(C)cc1O ZINC000005542508 188103182 /nfs/dbraw/zinc/10/31/82/188103182.db2.gz MCDVSGSOWZYEAM-FOWTUZBSSA-N 0 0 240.306 3.537 50 30 BHEARN Oc1ccc(/C=N/c2ccc(Cl)cc2)c(O)c1 ZINC000005569339 183267143 /nfs/dbraw/zinc/26/71/43/183267143.db2.gz FZZFKSJYDAYEIA-OVCLIPMQSA-N 0 0 247.681 3.502 50 30 BHEARN Cc1cccc2c(C)cc(S[C@@H](C)C#N)nc12 ZINC000005582505 178218147 /nfs/dbraw/zinc/21/81/47/178218147.db2.gz SIRDEKLVTSAYAY-NSHDSACASA-N 0 0 242.347 3.856 50 30 BHEARN Cc1cccc2c(C)cc(S[C@H](C)C#N)nc12 ZINC000005582508 178219850 /nfs/dbraw/zinc/21/98/50/178219850.db2.gz SIRDEKLVTSAYAY-LLVKDONJSA-N 0 0 242.347 3.856 50 30 BHEARN Cc1ccc2c(c1)C(=O)/C(=C/c1ccccc1)O2 ZINC000005602498 346279675 /nfs/dbraw/zinc/27/96/75/346279675.db2.gz YJRCAYTTYHOVLO-GDNBJRDFSA-N 0 0 236.270 3.611 50 30 BHEARN C=CCSc1nc2ccsc2c(Cl)n1 ZINC000005631290 188225686 /nfs/dbraw/zinc/22/56/86/188225686.db2.gz DUCUBXWPURVQJH-UHFFFAOYSA-N 0 0 242.756 3.623 50 30 BHEARN O=C(/C=C/c1ccco1)c1ccccc1Cl ZINC000005678836 384123485 /nfs/dbraw/zinc/12/34/85/384123485.db2.gz CJFXYIJZMOEFAS-BQYQJAHWSA-N 0 0 232.666 3.829 50 30 BHEARN O=C(/C=C/C=C/c1ccco1)c1ccccc1 ZINC000005681107 181835975 /nfs/dbraw/zinc/83/59/75/181835975.db2.gz QQNBODTUWUYURK-HINBXAKRSA-N 0 0 224.259 3.732 50 30 BHEARN C=CCc1c(C)[nH]c2c(OC)cccc2c1=S ZINC000005687700 386815866 /nfs/dbraw/zinc/81/58/66/386815866.db2.gz ZXVKZWPXEYHGMB-UHFFFAOYSA-N 0 0 245.347 3.943 50 30 BHEARN C=C1SC(Nc2c(C)cccc2C)=NC1(C)C ZINC000005687821 342768443 /nfs/dbraw/zinc/76/84/43/342768443.db2.gz JKBHXHHXISQQSK-UHFFFAOYSA-N 0 0 246.379 3.920 50 30 BHEARN N#Cc1c(N)scc1-c1ccc(Cl)cc1 ZINC000005715771 181072050 /nfs/dbraw/zinc/07/20/50/181072050.db2.gz DENZDRMQVPFLLB-UHFFFAOYSA-N 0 0 234.711 3.522 50 30 BHEARN Clc1ccc(NN=Cc2cccs2)cc1 ZINC000005716292 346627305 /nfs/dbraw/zinc/62/73/05/346627305.db2.gz XOKFJXCJDRHHKI-MDWZMJQESA-N 0 0 236.727 3.848 50 30 BHEARN Clc1ccccc1NN=Cc1cccs1 ZINC000005717343 360494271 /nfs/dbraw/zinc/49/42/71/360494271.db2.gz KBNIZAWQQIQBJV-MDWZMJQESA-N 0 0 236.727 3.848 50 30 BHEARN C=CCCO[C@@H](c1ccccc1)C(F)(F)F ZINC000005725749 166274678 /nfs/dbraw/zinc/27/46/78/166274678.db2.gz PDAHLPZJDZYXNB-NSHDSACASA-N 0 0 230.229 3.883 50 30 BHEARN C=CCCO[C@H](c1ccccc1)C(F)(F)F ZINC000005725750 166276208 /nfs/dbraw/zinc/27/62/08/166276208.db2.gz PDAHLPZJDZYXNB-LLVKDONJSA-N 0 0 230.229 3.883 50 30 BHEARN C=CCSc1nnc(/C=C/c2ccccc2)o1 ZINC000005725862 385634645 /nfs/dbraw/zinc/63/46/45/385634645.db2.gz KNCUAPLKRWYIMR-CMDGGOBGSA-N 0 0 244.319 3.518 50 30 BHEARN C=C(C)[C@@H]1CCC(C)(C)C2=CC(=O)CC[C@]21C#N ZINC000005725959 368418219 /nfs/dbraw/zinc/41/82/19/368418219.db2.gz DZPJETQITYUNNF-XJKSGUPXSA-N 0 0 243.350 3.798 50 30 BHEARN Cc1ccc(/C=C/C(=O)c2cccs2)cc1 ZINC000005745150 178354272 /nfs/dbraw/zinc/35/42/72/178354272.db2.gz ZKDGBNNVZGEXLH-CMDGGOBGSA-N 0 0 228.316 3.953 50 30 BHEARN C=CCCCCCCCCC1N=NC(=S)N1 ZINC000005828747 136332201 /nfs/dbraw/zinc/33/22/01/136332201.db2.gz LYHBBFWSTRLHKB-UHFFFAOYSA-N 0 0 239.388 3.553 50 30 BHEARN CCOc1ccc(-c2ccc(C#N)cc2)cc1 ZINC000005863544 351273469 /nfs/dbraw/zinc/27/34/69/351273469.db2.gz VETJRGXWDLHERN-UHFFFAOYSA-N 0 0 223.275 3.624 50 30 BHEARN Cc1c(C#N)c2ccccc2n1Cc1ccccc1 ZINC000005881655 351290368 /nfs/dbraw/zinc/29/03/68/351290368.db2.gz KYZPLWBKMAMUIV-UHFFFAOYSA-N 0 0 246.313 3.870 50 30 BHEARN C=CCN(CC=C)C(=O)CCC1CCCCC1 ZINC000005898808 166329293 /nfs/dbraw/zinc/32/92/93/166329293.db2.gz ZAZAKNCKHOVEGL-UHFFFAOYSA-N 0 0 235.371 3.548 50 30 BHEARN O/N=C(\Nc1ccccc1Cl)c1ccccc1 ZINC000005899076 490044960 /nfs/dbraw/zinc/04/49/60/490044960.db2.gz SXBSIEAYPWTOOY-UHFFFAOYSA-N 0 0 246.697 3.588 50 30 BHEARN Cc1ccccc1Oc1ccc(C#N)cc1 ZINC000005943210 179314637 /nfs/dbraw/zinc/31/46/37/179314637.db2.gz SUKWZPMMFFMGGH-UHFFFAOYSA-N 0 0 209.248 3.659 50 30 BHEARN CC(/C=C/[C@@H]1C(C)=CCCC1(C)C)=N\O ZINC000005950365 635291277 /nfs/dbraw/zinc/29/12/77/635291277.db2.gz OALLCRUMOOPPIK-OHGBJGEESA-N 0 0 207.317 3.775 50 30 BHEARN CC(/C=C/[C@H]1C(C)=CCCC1(C)C)=N\O ZINC000005950370 635292992 /nfs/dbraw/zinc/29/29/92/635292992.db2.gz OALLCRUMOOPPIK-IHMWQCJPSA-N 0 0 207.317 3.775 50 30 BHEARN COc1ccc(/C=C\C#Cc2ccccc2)cc1 ZINC000005959102 175048463 /nfs/dbraw/zinc/04/84/63/175048463.db2.gz HKKFZZVTXKADHR-POHAHGRESA-N 0 0 234.298 3.760 50 30 BHEARN N#Cc1c(C(F)(F)F)cc(C2CC2)[nH]c1=S ZINC000005995909 181072923 /nfs/dbraw/zinc/07/29/23/181072923.db2.gz LIDGXYBPNYAKNN-UHFFFAOYSA-N 0 0 244.241 3.512 50 30 BHEARN C/C(=N/c1ccc(F)cc1)c1ccccc1O ZINC000006022021 342772633 /nfs/dbraw/zinc/77/26/33/342772633.db2.gz ZBAFSZIRGDCMFE-YBEGLDIGSA-N 0 0 229.254 3.672 50 30 BHEARN C[C@@H]1C(C)(C)C2=C(C(=O)CCC2)C1(C)C ZINC000006030513 176047241 /nfs/dbraw/zinc/04/72/41/176047241.db2.gz MIZGSAALSYARKU-SECBINFHSA-N 0 0 206.329 3.738 50 30 in-vitro BHEARN CCCC(=O)/C(=C/c1ccccc1)CC ZINC000006039128 342772783 /nfs/dbraw/zinc/77/27/83/342772783.db2.gz YOFZPPBYHUNSNX-ACCUITESSA-N 0 0 202.297 3.849 50 30 BHEARN c1ccc(N=NCN=Nc2ccccc2)cc1 ZINC000006096731 166229643 /nfs/dbraw/zinc/22/96/43/166229643.db2.gz WNWBOKCOOMCJDA-LMPKDOJQSA-N 0 0 224.267 3.826 50 30 BHEARN C/C(=C\C(=O)c1ccccc1)c1ccccc1 ZINC000006129941 188278315 /nfs/dbraw/zinc/27/83/15/188278315.db2.gz PLELHVCQAULGBH-OUKQBFOZSA-N 0 0 222.287 3.973 50 30 BHEARN C=C(C)CSc1nc2cc(OCC)ccc2[nH]1 ZINC000006187304 188225533 /nfs/dbraw/zinc/22/55/33/188225533.db2.gz DNDWTUUVXMJRJJ-UHFFFAOYSA-N 0 0 248.351 3.630 50 30 BHEARN Cc1cc(/N=C/c2ccc3ccccc3c2)no1 ZINC000006203231 177700579 /nfs/dbraw/zinc/70/05/79/177700579.db2.gz SIPAICHCYQPHQJ-MHWRWJLKSA-N 0 0 236.274 3.887 50 30 BHEARN O=C(/C=C/c1cccc(Cl)c1)c1cccnc1 ZINC000006224869 181839284 /nfs/dbraw/zinc/83/92/84/181839284.db2.gz PBQDSGWKNQEJFH-VOTSOKGWSA-N 0 0 243.693 3.631 50 30 BHEARN O=C1c2ccccc2C/C1=C/c1ccsc1 ZINC000006476170 182713454 /nfs/dbraw/zinc/71/34/54/182713454.db2.gz TVLJTLQCDJYBBE-GHXNOFRVSA-N 0 0 226.300 3.571 50 30 BHEARN Cc1ccc(Nc2nc(C)cc(C)c2C#N)cc1 ZINC000006501835 178782635 /nfs/dbraw/zinc/78/26/35/178782635.db2.gz YQIUXUGSVNIENS-UHFFFAOYSA-N 0 0 237.306 3.622 50 30 BHEARN Cc1cccc(Nc2nc(C)cc(C)c2C#N)c1 ZINC000006504169 179158834 /nfs/dbraw/zinc/15/88/34/179158834.db2.gz GERGDDMRPQMVID-UHFFFAOYSA-N 0 0 237.306 3.622 50 30 BHEARN O=C(/C=C/c1ccc(Cl)cc1)c1ccncc1 ZINC000006512011 181837338 /nfs/dbraw/zinc/83/73/38/181837338.db2.gz ZCYFIXMUCMZFLU-ZZXKWVIFSA-N 0 0 243.693 3.631 50 30 BHEARN C=CCSc1nnc(Nc2ccccc2)s1 ZINC000006560074 166429064 /nfs/dbraw/zinc/42/90/64/166429064.db2.gz KNDSAOLWEDHLHK-UHFFFAOYSA-N 0 0 249.364 3.560 50 30 BHEARN Cc1cc(C)cc(NC2=CC(=O)CC(C)(C)C2)c1 ZINC000006590245 360347602 /nfs/dbraw/zinc/34/76/02/360347602.db2.gz YEXZFSSDQSURJI-UHFFFAOYSA-N 0 0 243.350 3.988 50 30 BHEARN C#CC(O)(C1CCCCC1)C1CCCCC1 ZINC000006620215 166113472 /nfs/dbraw/zinc/11/34/72/166113472.db2.gz CDBKXBLTORGAHK-UHFFFAOYSA-N 0 0 220.356 3.511 50 30 BHEARN C#CCn1c2ccccc2nc1C1CCCCC1 ZINC000006677867 187363596 /nfs/dbraw/zinc/36/35/96/187363596.db2.gz OKZVEHICYDCVER-UHFFFAOYSA-N 0 0 238.334 3.717 50 30 BHEARN Cc1ccc(OCCCCCS)cc1C ZINC000006707052 342745701 /nfs/dbraw/zinc/74/57/01/342745701.db2.gz RIKSYKSZHGMUMN-UHFFFAOYSA-N 0 0 224.369 3.782 50 30 BHEARN C(#Cc1cnc2ccccc2c1)c1cccs1 ZINC000006745410 166226105 /nfs/dbraw/zinc/22/61/05/166226105.db2.gz USCTZUSNFGHKQF-UHFFFAOYSA-N 0 0 235.311 3.696 50 30 BHEARN C=C(C)CSc1nc2c(cccc2C)[nH]1 ZINC000006748339 188052130 /nfs/dbraw/zinc/05/21/30/188052130.db2.gz YEABUUIDNKJEBG-UHFFFAOYSA-N 0 0 218.325 3.540 50 30 BHEARN N#Cc1ccc(-c2cnc3ccccc3c2)cc1 ZINC000006757477 181095892 /nfs/dbraw/zinc/09/58/92/181095892.db2.gz JCIDLGRBJZTYQR-UHFFFAOYSA-N 0 0 230.270 3.773 50 30 BHEARN N#Cc1ccc(-c2cncc3ccccc32)cc1 ZINC000006757532 181095616 /nfs/dbraw/zinc/09/56/16/181095616.db2.gz DHNLXQLVANSLJK-UHFFFAOYSA-N 0 0 230.270 3.773 50 30 BHEARN N#Cc1ccc(CN2CCCc3ccccc32)cc1 ZINC000006792851 132318255 /nfs/dbraw/zinc/31/82/55/132318255.db2.gz DSGBPYOVCRIEER-UHFFFAOYSA-N 0 0 248.329 3.511 50 30 BHEARN N#Cc1cccc(CN2CCCc3ccccc32)c1 ZINC000006792947 132318436 /nfs/dbraw/zinc/31/84/36/132318436.db2.gz RLAQSBCLPCPHMF-UHFFFAOYSA-N 0 0 248.329 3.511 50 30 BHEARN c1ccc(N=NC2CCCCCCC2)nc1 ZINC000006832216 387975612 /nfs/dbraw/zinc/97/56/12/387975612.db2.gz DRJBTHVHMVIZAJ-UHFFFAOYSA-N 0 0 217.316 3.594 50 30 BHEARN N#Cc1cccc(-c2cccc(Cl)c2)c1 ZINC000006863131 181133912 /nfs/dbraw/zinc/13/39/12/181133912.db2.gz AWWDWSVSPJJFMG-UHFFFAOYSA-N 0 0 213.667 3.879 50 30 BHEARN C=C(Cl)CSc1nc2cc(C)ccc2[nH]1 ZINC000006908863 387867713 /nfs/dbraw/zinc/86/77/13/387867713.db2.gz GBNASXZPVCVWMS-UHFFFAOYSA-N 0 0 238.743 3.716 50 30 BHEARN Cc1ccc(F)c(/N=C/c2ccccc2O)c1 ZINC000006945716 342786547 /nfs/dbraw/zinc/78/65/47/342786547.db2.gz KDLSPERXNIBWOT-CXUHLZMHSA-N 0 0 229.254 3.590 50 30 BHEARN O/N=C(\Sc1ccccc1)c1ccccc1 ZINC000007078263 384173167 /nfs/dbraw/zinc/17/31/67/384173167.db2.gz ASDYTEZDHOZKMN-YPKPFQOOSA-N 0 0 229.304 3.615 50 30 BHEARN O=C(/C=C/c1cccnc1)c1ccc(Cl)s1 ZINC000007586935 181842591 /nfs/dbraw/zinc/84/25/91/181842591.db2.gz JWRCLZPHNOPORO-ONEGZZNKSA-N 0 0 249.722 3.693 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2cccnc2)cc1C ZINC000007586960 178369252 /nfs/dbraw/zinc/36/92/52/178369252.db2.gz CDCRKULQGBGTBT-SOFGYWHQSA-N 0 0 237.302 3.595 50 30 BHEARN O=C(/C=C/c1cccnc1)c1cc2ccccc2o1 ZINC000007586997 388614556 /nfs/dbraw/zinc/61/45/56/388614556.db2.gz RDRLINCRIZLDPY-BQYQJAHWSA-N 0 0 249.269 3.724 50 30 BHEARN Cc1cccc(/C=C/C(=O)c2ccc(O)cc2)c1 ZINC000007718010 179002842 /nfs/dbraw/zinc/00/28/42/179002842.db2.gz XKVURECLLISBPN-BJMVGYQFSA-N 0 0 238.286 3.597 50 30 BHEARN N#Cc1ccc(/C=C/c2nc3ccccc3o2)cc1 ZINC000007735202 370172394 /nfs/dbraw/zinc/17/23/94/370172394.db2.gz QMHUDPLFTRMNJL-MDZDMXLPSA-N 0 0 246.269 3.870 50 30 BHEARN Cc1cc(C(=O)/C=C/c2ccccc2)c(C)o1 ZINC000007910075 388575182 /nfs/dbraw/zinc/57/51/82/388575182.db2.gz LIXUYDYUAKRDOB-CMDGGOBGSA-N 0 0 226.275 3.793 50 30 BHEARN Cc1cc(C(=O)/C=C/c2cccc(F)c2)c(C)o1 ZINC000007910192 188103674 /nfs/dbraw/zinc/10/36/74/188103674.db2.gz VJQJWNSYQVBTRY-VOTSOKGWSA-N 0 0 244.265 3.932 50 30 BHEARN C[C@@H]1Cc2ccccc2N1Cc1ccc(C#N)cc1 ZINC000008119036 176451458 /nfs/dbraw/zinc/45/14/58/176451458.db2.gz CPLZJUNAKJNOOL-CYBMUJFWSA-N 0 0 248.329 3.509 50 30 BHEARN C[C@H]1Cc2ccccc2N1Cc1ccc(C#N)cc1 ZINC000008119037 177390447 /nfs/dbraw/zinc/39/04/47/177390447.db2.gz CPLZJUNAKJNOOL-ZDUSSCGKSA-N 0 0 248.329 3.509 50 30 BHEARN C=CCC(=O)OCc1ccc(Cl)cc1Cl ZINC000008186138 372507507 /nfs/dbraw/zinc/50/75/07/372507507.db2.gz COZMEWSENNQVBA-UHFFFAOYSA-N 0 0 245.105 3.613 50 30 BHEARN Cc1cc(C(=O)/C=C/c2cccnc2)c(C)s1 ZINC000008193837 385931512 /nfs/dbraw/zinc/93/15/12/385931512.db2.gz GNXJXCNUFWZBHG-AATRIKPKSA-N 0 0 243.331 3.656 50 30 BHEARN CCCCCCCc1ccc(O)cc1O ZINC000008214575 372526538 /nfs/dbraw/zinc/52/65/38/372526538.db2.gz PFPZRMUCMKVUEX-UHFFFAOYSA-N 0 0 208.301 3.611 50 30 BHEARN C=C[C@@H](O)C#CC#CC/C=C\CCCCCCC ZINC000008221109 384195851 /nfs/dbraw/zinc/19/58/51/384195851.db2.gz UGJAEDFOKNAMQD-QXPKXGMISA-N 0 0 244.378 3.847 50 30 biogenic,in-vitro BHEARN Cc1ccccc1C(=O)/C=C/c1ccc(C#N)cc1 ZINC000008322512 187640971 /nfs/dbraw/zinc/64/09/71/187640971.db2.gz IIIWSWXNUTZKBC-ZHACJKMWSA-N 0 0 247.297 3.763 50 30 BHEARN CCCCCCCCCCCCOCCO ZINC000008437287 342799283 /nfs/dbraw/zinc/79/92/83/342799283.db2.gz SFNALCNOMXIBKG-UHFFFAOYSA-N 0 0 230.392 3.916 50 30 fda BHEARN CCCCCCCC(=O)Nc1cc(C)ccn1 ZINC000008450726 534982166 /nfs/dbraw/zinc/98/21/66/534982166.db2.gz HQQZJXYSDUSWOM-UHFFFAOYSA-N 0 0 234.343 3.689 50 30 BHEARN CCCCCCCCC(=O)Nc1cccnc1 ZINC000008452372 134812699 /nfs/dbraw/zinc/81/26/99/134812699.db2.gz PLKMFDNAAJBMJL-UHFFFAOYSA-N 0 0 234.343 3.771 50 30 BHEARN C=CCOc1ccc(NC(=O)OC(C)(C)C)cc1 ZINC000008557041 386951811 /nfs/dbraw/zinc/95/18/11/386951811.db2.gz XMCKZCIGDLMJAS-UHFFFAOYSA-N 0 0 249.310 3.598 50 30 BHEARN O=C(/C=C\c1ccc(F)cc1)c1ccc(F)cc1 ZINC000008615676 181847568 /nfs/dbraw/zinc/84/75/68/181847568.db2.gz AZBVDMNDUOURGI-KMKOMSMNSA-N 0 0 244.240 3.861 50 30 BHEARN O=C(/C=C\c1cccc(F)c1)c1ccccc1 ZINC000008653264 388669931 /nfs/dbraw/zinc/66/99/31/388669931.db2.gz HMPMIRDTAXRDAQ-KTKRTIGZSA-N 0 0 226.250 3.722 50 30 BHEARN Cc1ccccc1NC1=CC(=O)CC(C)(C)C1 ZINC000008680597 179304667 /nfs/dbraw/zinc/30/46/67/179304667.db2.gz SOPAHYKHHSLSLX-UHFFFAOYSA-N 0 0 229.323 3.680 50 30 BHEARN CCNC(=S)Nc1ccc(Cl)cc1Cl ZINC000008683603 384207175 /nfs/dbraw/zinc/20/71/75/384207175.db2.gz KGMDWKCHZSVEBB-UHFFFAOYSA-N 0 0 249.166 3.711 50 30 BHEARN Cc1cccc(NC(=S)NCCC(C)C)c1 ZINC000008683621 179120704 /nfs/dbraw/zinc/12/07/04/179120704.db2.gz YJBWNJQTWJVEDN-UHFFFAOYSA-N 0 0 236.384 3.739 50 30 BHEARN Cc1c(Cl)cccc1NC(=S)NC1CC1 ZINC000008683641 342801939 /nfs/dbraw/zinc/80/19/39/342801939.db2.gz SBZILUMBMDHRGA-UHFFFAOYSA-N 0 0 240.759 3.509 50 30 BHEARN CNC(=S)Nc1ccccc1-c1ccccc1 ZINC000008684803 187248367 /nfs/dbraw/zinc/24/83/67/187248367.db2.gz WBFLICIRVKOUBL-UHFFFAOYSA-N 0 0 242.347 3.681 50 30 BHEARN Cc1cccc(NC(=S)NC2CCCC2)c1 ZINC000008690068 179120719 /nfs/dbraw/zinc/12/07/19/179120719.db2.gz OHXAVSRVSPGJAO-UHFFFAOYSA-N 0 0 234.368 3.635 50 30 BHEARN CC(C)c1ccc(C2CC(=O)CC(=O)C2)cc1 ZINC000008701312 342802746 /nfs/dbraw/zinc/80/27/46/342802746.db2.gz RXEIWXKGLKGRIR-CYBMUJFWSA-N 0 0 230.307 3.698 50 30 BHEARN CC(C)CCNC(=S)Nc1ccccc1F ZINC000008829853 166779462 /nfs/dbraw/zinc/77/94/62/166779462.db2.gz NZYKQHBVFPVKIE-UHFFFAOYSA-N 0 0 240.347 3.570 50 30 BHEARN CCCNC(=S)Nc1ccc(Cl)cc1C ZINC000008830274 188519239 /nfs/dbraw/zinc/51/92/39/188519239.db2.gz QQEXZHYCWDELHR-UHFFFAOYSA-N 0 0 242.775 3.756 50 30 BHEARN CCCCNC(=S)Nc1ccc(Cl)cc1 ZINC000008830316 346690739 /nfs/dbraw/zinc/69/07/39/346690739.db2.gz GEALCLYFTLJGTC-UHFFFAOYSA-N 0 0 242.775 3.838 50 30 BHEARN N#Cc1ccc(CSc2ccc(F)cc2)cc1 ZINC000009235383 181110538 /nfs/dbraw/zinc/11/05/38/181110538.db2.gz HGPPXVUARRDDAU-UHFFFAOYSA-N 0 0 243.306 3.990 50 30 BHEARN Cc1ccc(C)c(Nc2ccc(C#N)cc2)c1 ZINC000009235438 388676627 /nfs/dbraw/zinc/67/66/27/388676627.db2.gz LJJCPVGAKFHBMD-UHFFFAOYSA-N 0 0 222.291 3.919 50 30 BHEARN Cc1ccc(-c2ccc(C#N)c(Cl)n2)cc1 ZINC000009280526 178323225 /nfs/dbraw/zinc/32/32/25/178323225.db2.gz SMOQQQFKSFWYBN-UHFFFAOYSA-N 0 0 228.682 3.582 50 30 BHEARN Nc1ccccc1/N=C/c1c[nH]c2ccccc12 ZINC000009482118 342818014 /nfs/dbraw/zinc/81/80/14/342818014.db2.gz ARNVQAJQYYRALN-VCHYOVAHSA-N 0 0 235.290 3.501 50 30 BHEARN CCOc1ccccc1NC=C1CCCCC1=O ZINC000009554155 374148689 /nfs/dbraw/zinc/14/86/89/374148689.db2.gz DCIIRSHQOJWXFK-VAWYXSNFSA-N 0 0 245.322 3.524 50 30 BHEARN C=C(C)COc1ccc(NC(=O)C(C)(C)C)cc1 ZINC000009813216 187364022 /nfs/dbraw/zinc/36/40/22/187364022.db2.gz KATXQNXAYYJQQT-UHFFFAOYSA-N 0 0 247.338 3.626 50 30 BHEARN C=C(C)COc1ccccc1NC(=O)C(C)(C)C ZINC000009822706 642722417 /nfs/dbraw/zinc/72/24/17/642722417.db2.gz XYKQPAONEACVFQ-UHFFFAOYSA-N 0 0 247.338 3.626 50 30 BHEARN N#Cc1ccc(C(=O)/C=C/c2ccsc2)cc1 ZINC000009883088 181096693 /nfs/dbraw/zinc/09/66/93/181096693.db2.gz PEQOWDPLGSMOGI-ZZXKWVIFSA-N 0 0 239.299 3.516 50 30 BHEARN C=CCNc1nc(-c2ccccc2)c(C)s1 ZINC000011179054 187305403 /nfs/dbraw/zinc/30/54/03/187305403.db2.gz CDOIUHLFCDNQRZ-UHFFFAOYSA-N 0 0 230.336 3.716 50 30 BHEARN CCc1ccc(OCc2ccccc2C#N)cc1 ZINC000011834106 388709655 /nfs/dbraw/zinc/70/96/55/388709655.db2.gz YYKKYOHCUJHNCN-UHFFFAOYSA-N 0 0 237.302 3.700 50 30 BHEARN N#Cc1ccc(COc2ccc3c(c2)CCC3)cc1 ZINC000011834310 181111200 /nfs/dbraw/zinc/11/12/00/181111200.db2.gz KERFJDOREMWEAO-UHFFFAOYSA-N 0 0 249.313 3.626 50 30 BHEARN CCCCCCOc1cccc(C#N)c1 ZINC000011863723 168673502 /nfs/dbraw/zinc/67/35/02/168673502.db2.gz CWQGIVIYIKJZKP-UHFFFAOYSA-N 0 0 203.285 3.517 50 30 BHEARN N#Cc1c2ccccc2[nH]c1-c1ccc(F)cc1 ZINC000011950581 181071831 /nfs/dbraw/zinc/07/18/31/181071831.db2.gz NIYXTOSZIDEXEL-UHFFFAOYSA-N 0 0 236.249 3.846 50 30 BHEARN Cc1cc(Cl)cc2cc(C#N)c(Cl)nc12 ZINC000011985223 178065153 /nfs/dbraw/zinc/06/51/53/178065153.db2.gz PACCOJOKRQWVLY-UHFFFAOYSA-N 0 0 237.089 3.722 50 30 BHEARN Cc1c(Cl)ccc2cc(C#N)c(Cl)nc12 ZINC000011985231 177598299 /nfs/dbraw/zinc/59/82/99/177598299.db2.gz JTQXUNOKCQNFDL-UHFFFAOYSA-N 0 0 237.089 3.722 50 30 BHEARN Cc1ccc(Cl)c2cc(C#N)c(Cl)nc12 ZINC000011985236 370806047 /nfs/dbraw/zinc/80/60/47/370806047.db2.gz PMBFJSVYRZPMFI-UHFFFAOYSA-N 0 0 237.089 3.722 50 30 BHEARN C=CCOc1cccc(NC(=O)OC(C)(C)C)c1 ZINC000012137996 187537756 /nfs/dbraw/zinc/53/77/56/187537756.db2.gz YQVXPDNMXNIRLW-UHFFFAOYSA-N 0 0 249.310 3.598 50 30 BHEARN Cc1ccc(-c2ccnc(Cl)c2C#N)cc1 ZINC000012336400 178327525 /nfs/dbraw/zinc/32/75/25/178327525.db2.gz DTCCOIWAFVWTHT-UHFFFAOYSA-N 0 0 228.682 3.582 50 30 BHEARN CC(=O)/C=C\c1ccc(Cl)c(Cl)c1 ZINC000012340077 343073667 /nfs/dbraw/zinc/07/36/67/343073667.db2.gz HSKXQSBYMAGOIH-IHWYPQMZSA-N 0 0 215.079 3.596 50 30 BHEARN Cc1ccc(C(=O)/C=C/C=C(Cl)Cl)o1 ZINC000012341427 178369380 /nfs/dbraw/zinc/36/93/80/178369380.db2.gz DRNDAYAFXFUBBZ-NSCUHMNNSA-N 0 0 231.078 3.646 50 30 BHEARN O=C(/C=C\c1ccccc1)c1ccccc1 ZINC000012349443 181849450 /nfs/dbraw/zinc/84/94/50/181849450.db2.gz DQFBYFPFKXHELB-QXMHVHEDSA-N 0 0 208.260 3.583 50 30 biogenic,in-vitro BHEARN Cc1ccc(/C=C2/CCc3ccccc3C2=O)o1 ZINC000012368639 178355648 /nfs/dbraw/zinc/35/56/48/178355648.db2.gz HRKPUHUKOZJCBJ-RAXLEYEMSA-N 0 0 238.286 3.801 50 30 BHEARN O=C1c2ccccc2C/C1=C\c1ccc(F)cc1 ZINC000012368771 182712292 /nfs/dbraw/zinc/71/22/92/182712292.db2.gz ZCVDRPALEOGSAS-UKTHLTGXSA-N 0 0 238.261 3.648 50 30 BHEARN N#Cc1ccc(-c2ccc(C(F)(F)F)cn2)cc1 ZINC000012370485 181095295 /nfs/dbraw/zinc/09/52/95/181095295.db2.gz DFPKSXZRVOQLJC-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN O=C(/C=C/c1ccccc1)c1ccc(F)cc1 ZINC000012375756 384315743 /nfs/dbraw/zinc/31/57/43/384315743.db2.gz VKNQSJQWRINEFS-IZZDOVSWSA-N 0 0 226.250 3.722 50 30 BHEARN Clc1ccc(C=NNc2ccccc2)cc1 ZINC000012376649 355796540 /nfs/dbraw/zinc/79/65/40/355796540.db2.gz YUGRBSKLCJEILG-XNTDXEJSSA-N 0 0 230.698 3.786 50 30 BHEARN C/C(=N\O)c1ccc2c3ccccc3n(C)c2c1 ZINC000012377847 188279387 /nfs/dbraw/zinc/27/93/87/188279387.db2.gz YXAMHJJLAKTZDQ-MHWRWJLKSA-N 0 0 238.290 3.530 50 30 BHEARN C[C@@H]1CCCC(N=Nc2ccccc2[N+](=O)[O-])C1 ZINC000012403866 176062409 /nfs/dbraw/zinc/06/24/09/176062409.db2.gz AQJIZTJNXAGSQN-PIYPRNMZSA-N 0 0 247.298 3.573 50 30 BHEARN C[C@H]1CCCC(N=Nc2ccccc2[N+](=O)[O-])C1 ZINC000012403867 177069598 /nfs/dbraw/zinc/06/95/98/177069598.db2.gz AQJIZTJNXAGSQN-AYDSOBSRSA-N 0 0 247.298 3.573 50 30 BHEARN CC(C)Cc1c(C#N)c(N)sc1C(C)C ZINC000012404870 188105264 /nfs/dbraw/zinc/10/52/64/188105264.db2.gz HNMXLKIOUBACHJ-UHFFFAOYSA-N 0 0 222.357 3.524 50 30 BHEARN CC1(C)CC(=O)C(=CNc2ccccc2)C(=O)C1 ZINC000012410108 384319378 /nfs/dbraw/zinc/31/93/78/384319378.db2.gz WUDXQKBKKYVSNS-MHWRWJLKSA-N 0 0 243.306 3.590 50 30 BHEARN C[C@@H]1CCCC(=CNc2cccc(F)c2)C1=O ZINC000012410348 176061134 /nfs/dbraw/zinc/06/11/34/176061134.db2.gz QLFRNAPNDQUPIH-QLWWJYNRSA-N 0 0 233.286 3.511 50 30 BHEARN Cc1cc(NC2CCCCC2)nc(Cl)c1C#N ZINC000012446176 178154493 /nfs/dbraw/zinc/15/44/93/178154493.db2.gz LGMMDUPDPBAOFQ-UHFFFAOYSA-N 0 0 249.745 3.660 50 30 BHEARN CC(C)c1ccc(NC2=NC[C@@H](C)S2)cc1 ZINC000012504602 342852720 /nfs/dbraw/zinc/85/27/20/342852720.db2.gz IYNRNHQPHMUBKD-SNVBAGLBSA-N 0 0 234.368 3.522 50 30 BHEARN CC(C)c1ccc(NC2=NC[C@H](C)S2)cc1 ZINC000012504603 342852727 /nfs/dbraw/zinc/85/27/27/342852727.db2.gz IYNRNHQPHMUBKD-JTQLQIEISA-N 0 0 234.368 3.522 50 30 BHEARN Cc1cc(Cl)ccc1Oc1ncccc1C#N ZINC000012549935 178070581 /nfs/dbraw/zinc/07/05/81/178070581.db2.gz UPDOBBNEZIOIJY-UHFFFAOYSA-N 0 0 244.681 3.707 50 30 BHEARN N#Cc1ccc(NCc2ccccc2Cl)cc1 ZINC000012605939 181123355 /nfs/dbraw/zinc/12/33/55/181123355.db2.gz DATQDMJWMDOLMU-UHFFFAOYSA-N 0 0 242.709 3.824 50 30 BHEARN N#Cc1cnc2cc(Cl)c(F)cc2c1Cl ZINC000012649544 133450060 /nfs/dbraw/zinc/45/00/60/133450060.db2.gz OPIVJCMKKAHGNB-UHFFFAOYSA-N 0 0 241.052 3.552 50 30 BHEARN Cc1cc(C(C)C)n2c3ccccc3nc2c1C#N ZINC000012660860 177830605 /nfs/dbraw/zinc/83/06/05/177830605.db2.gz QIURXNZSHHXMSX-UHFFFAOYSA-N 0 0 249.317 3.791 50 30 BHEARN C#Cc1cccc(NC(=O)c2ccc(C)c(C)c2)c1 ZINC000012752580 187363885 /nfs/dbraw/zinc/36/38/85/187363885.db2.gz OZINHDJWAZGOGF-UHFFFAOYSA-N 0 0 249.313 3.537 50 30 BHEARN C#Cc1cccc(NC(=O)c2cc(C)cc(C)c2)c1 ZINC000013006804 166222285 /nfs/dbraw/zinc/22/22/85/166222285.db2.gz QLKWGQANPPZOEZ-UHFFFAOYSA-N 0 0 249.313 3.537 50 30 BHEARN C/C(=N/C1CCCCC1)c1ccccc1O ZINC000013099309 323235711 /nfs/dbraw/zinc/23/57/11/323235711.db2.gz ZCCKPCBSASQBNL-PTNGSMBKSA-N 0 0 217.312 3.534 50 30 in-vitro BHEARN CC/C(CC(C)(C)c1ccccc1)=N\O ZINC000013111267 384348371 /nfs/dbraw/zinc/34/83/71/384348371.db2.gz YMWBYYZCUUFDSY-WYMLVPIESA-N 0 0 205.301 3.595 50 30 BHEARN [O-]/N=C/c1ccccc1Oc1ccc(Cl)cc1 ZINC000013113915 388727960 /nfs/dbraw/zinc/72/79/60/388727960.db2.gz DYGDKOKJTRXABA-OQLLNIDSSA-N 0 0 247.681 3.940 50 30 BHEARN Cc1ccc(Oc2ccccc2/C=N/[O-])cc1 ZINC000013113917 388728147 /nfs/dbraw/zinc/72/81/47/388728147.db2.gz NSDKIRMVHAJUHF-XNTDXEJSSA-N 0 0 227.263 3.595 50 30 BHEARN Cc1cc(/C=N/O)c(C)n1-c1cccc(Cl)c1 ZINC000013115222 342863771 /nfs/dbraw/zinc/86/37/71/342863771.db2.gz LWYZNGZJCVEAON-OVCLIPMQSA-N 0 0 248.713 3.556 50 30 BHEARN N#CCN(/N=N/c1ccccc1)c1ccccc1 ZINC000013120030 181039875 /nfs/dbraw/zinc/03/98/75/181039875.db2.gz DGASXQYWYKMVJG-WUKNDPDISA-N 0 0 236.278 3.715 50 30 BHEARN CCCCCC/N=C(\C)c1ccccc1O ZINC000013123129 188341970 /nfs/dbraw/zinc/34/19/70/188341970.db2.gz VUZZBRFYYSTUHS-NTCAYCPXSA-N 0 0 219.328 3.782 50 30 BHEARN CC(C)(C)c1cc(/C=N\O)cc(C(C)(C)C)c1O ZINC000013130024 187711575 /nfs/dbraw/zinc/71/15/75/187711575.db2.gz MHAZQZQNQAMVMT-SXGWCWSVSA-N 0 0 249.354 3.795 50 30 BHEARN O/N=C(\Nc1ccc(Cl)cc1)c1ccccc1 ZINC000013133119 388005985 /nfs/dbraw/zinc/00/59/85/388005985.db2.gz KJQNTRAJCGCQSE-UHFFFAOYSA-N 0 0 246.697 3.588 50 30 BHEARN O=C1c2ccccc2C/C1=C\c1cccc(F)c1 ZINC000013137258 343071132 /nfs/dbraw/zinc/07/11/32/343071132.db2.gz JMCDWSXNAOUYOU-MDWZMJQESA-N 0 0 238.261 3.648 50 30 BHEARN N#Cc1ccc(C(=O)/C=C/c2cccs2)cc1 ZINC000013141574 181096662 /nfs/dbraw/zinc/09/66/62/181096662.db2.gz JHOFCWRSECVIIT-BQYQJAHWSA-N 0 0 239.299 3.516 50 30 BHEARN O/N=C(\Nc1ccccc1)c1ccc(Cl)cc1 ZINC000013142215 388728310 /nfs/dbraw/zinc/72/83/10/388728310.db2.gz FXLBBBVRAIJTQR-UHFFFAOYSA-N 0 0 246.697 3.588 50 30 BHEARN O/N=C(\Nc1ccccc1)c1ccccc1Cl ZINC000013142309 388729365 /nfs/dbraw/zinc/72/93/65/388729365.db2.gz XIIGKOROQYZOQO-UHFFFAOYSA-N 0 0 246.697 3.588 50 30 BHEARN CCCCc1cc2c(s1)CCCC/C2=N/O ZINC000013142916 169018568 /nfs/dbraw/zinc/01/85/68/169018568.db2.gz MSEDWSUBKKEISI-OWBHPGMISA-N 0 0 237.368 3.995 50 30 BHEARN O=C(/C=C/C=C\c1ccccc1)c1ccco1 ZINC000013143005 388047432 /nfs/dbraw/zinc/04/74/32/388047432.db2.gz WGZYMAVQZOPSBA-DHPVUTNOSA-N 0 0 224.259 3.732 50 30 BHEARN CC1(C)CC(=O)C=C(NC2CCCCCCC2)C1 ZINC000013283094 384353681 /nfs/dbraw/zinc/35/36/81/384353681.db2.gz MNYRTJJMZYULRL-UHFFFAOYSA-N 0 0 249.398 3.962 50 30 BHEARN Cc1cc(C)cc(Oc2ccccc2/C=N/O)c1 ZINC000013396298 342866812 /nfs/dbraw/zinc/86/68/12/342866812.db2.gz DQFGOUPURYYCII-MHWRWJLKSA-N 0 0 241.290 3.904 50 30 BHEARN COc1ccc(/C(CC2CCCCC2)=N\O)cc1 ZINC000013403405 175046174 /nfs/dbraw/zinc/04/61/74/175046174.db2.gz IIIPACUPXNRFDV-NXVVXOECSA-N 0 0 247.338 3.844 50 30 BHEARN O/N=C(/C=C\c1ccccc1)c1ccccc1 ZINC000013403872 384359513 /nfs/dbraw/zinc/35/95/13/384359513.db2.gz IXQYPXRYRSEMAA-ATNUXVQMSA-N 0 0 223.275 3.578 50 30 BHEARN CC(Cc1ccccc1)N=Nc1ccccc1 ZINC000013404344 384360032 /nfs/dbraw/zinc/36/00/32/384360032.db2.gz WJWRDCQQOSUHJI-DTQAZKPQSA-N 0 0 224.307 3.717 50 30 BHEARN Oc1ccccc1/C=N/c1ccc(Cl)cc1 ZINC000013406334 183300710 /nfs/dbraw/zinc/30/07/10/183300710.db2.gz OZLVEHYXNFJUFS-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN O/N=C/C1=C(/C=C/c2ccccc2)CCC1 ZINC000013407541 384359606 /nfs/dbraw/zinc/35/96/06/384359606.db2.gz SYSREYZVEZEVNA-LVICEBGESA-N 0 0 213.280 3.640 50 30 BHEARN O=C(/C=C1/Cc2ccccc21)c1ccccc1 ZINC000013407661 384359001 /nfs/dbraw/zinc/35/90/01/384359001.db2.gz HWHZQTMEJCZCLM-KAMYIIQDSA-N 0 0 220.271 3.509 50 30 BHEARN C=C[C@]1(C)Cc2occ(C)c2C(=O)[C@H]1C(=C)C ZINC000013412803 187363949 /nfs/dbraw/zinc/36/39/49/187363949.db2.gz ZVMJXSJCBLRAPD-UKRRQHHQSA-N 0 0 230.307 3.711 50 30 endogenous,in-man BHEARN C=C1SC(Nc2cc(C)cc(C)c2)=NC1(C)C ZINC000013463919 342867009 /nfs/dbraw/zinc/86/70/09/342867009.db2.gz MXDHEAGZVKHLNN-UHFFFAOYSA-N 0 0 246.379 3.920 50 30 BHEARN C=C1SC(Nc2ccc(C)cc2)=NC1(C)C ZINC000013463932 205460900 /nfs/dbraw/zinc/46/09/00/205460900.db2.gz PAODIWRCHOVMPS-UHFFFAOYSA-N 0 0 232.352 3.611 50 30 BHEARN C=C1SC(Nc2ccc(C)cc2C)=NC1(C)C ZINC000013464827 384358810 /nfs/dbraw/zinc/35/88/10/384358810.db2.gz FUPVMEGZBSFKBR-UHFFFAOYSA-N 0 0 246.379 3.920 50 30 BHEARN CC[C@H]1CSC(Nc2c(C)cc(C)cc2C)=N1 ZINC000013467647 384358521 /nfs/dbraw/zinc/35/85/21/384358521.db2.gz SOVRSTPUQDXNIB-LBPRGKRZSA-N 0 0 248.395 3.714 50 30 BHEARN CC(C)c1ccc(NC2=NC(C)(C)CS2)cc1 ZINC000013467685 384359533 /nfs/dbraw/zinc/35/95/33/384359533.db2.gz HMKGORSMXKBIFW-UHFFFAOYSA-N 0 0 248.395 3.913 50 30 BHEARN C/C(=N\c1ccccc1)c1cccs1 ZINC000013468087 188280000 /nfs/dbraw/zinc/28/00/00/188280000.db2.gz PTTOCOGNGIXZRZ-JLHYYAGUSA-N 0 0 201.294 3.889 50 30 BHEARN Cc1ccc(NC(=S)NC2CCCC2)cc1 ZINC000013482417 178710378 /nfs/dbraw/zinc/71/03/78/178710378.db2.gz QJUXIXUKPFVNKL-UHFFFAOYSA-N 0 0 234.368 3.635 50 30 BHEARN CCCNC(=S)Nc1cccc(Cl)c1C ZINC000013482730 188279440 /nfs/dbraw/zinc/27/94/40/188279440.db2.gz GNQLYHGCUJSUAU-UHFFFAOYSA-N 0 0 242.775 3.756 50 30 BHEARN CC1(C)OC(=C/C=N/c2ccccc2)OC1(C)C ZINC000013535626 188280264 /nfs/dbraw/zinc/28/02/64/188280264.db2.gz QVPAJWGSOYYFBQ-LFIBNONCSA-N 0 0 245.322 3.834 50 30 BHEARN CCCCCc1ccc(/C(C)=N/O)cc1 ZINC000013563803 355873834 /nfs/dbraw/zinc/87/38/34/355873834.db2.gz WMBIDOSUXWMCSJ-SDNWHVSQSA-N 0 0 205.301 3.618 50 30 BHEARN CCc1ccccc1NC1=CC(=O)CC(C)(C)C1 ZINC000013572023 384486519 /nfs/dbraw/zinc/48/65/19/384486519.db2.gz OZONQMSEVPSFDX-UHFFFAOYSA-N 0 0 243.350 3.934 50 30 BHEARN C=C1C(=O)O[C@@H]2/C=C(/C)CC/C=C(/C)CC[C@@H]12 ZINC000013585362 188166465 /nfs/dbraw/zinc/16/64/65/188166465.db2.gz HRYLQFBHBWLLLL-IKTIWSOHSA-N 0 0 232.323 3.551 50 30 endogenous,in-man BHEARN SCCCCCCOc1ccccc1 ZINC000013609352 633846269 /nfs/dbraw/zinc/84/62/69/633846269.db2.gz QUBILGABLBGKPV-UHFFFAOYSA-N 0 0 210.342 3.556 50 30 in-vivo BHEARN CCC(C)(C)NC(=S)Nc1ccccc1C ZINC000013684073 168260166 /nfs/dbraw/zinc/26/01/66/168260166.db2.gz OOGZUPKLCCCJBU-UHFFFAOYSA-N 0 0 236.384 3.881 50 30 BHEARN CCCCn1c2ccccc2nc1NC(=O)CC ZINC000013756762 169031944 /nfs/dbraw/zinc/03/19/44/169031944.db2.gz TXARQIBGUXDTPD-UHFFFAOYSA-N 0 0 245.326 3.834 50 30 BHEARN C=CCNC(=S)Nc1c(C)cccc1C(C)C ZINC000013812480 362808355 /nfs/dbraw/zinc/80/83/55/362808355.db2.gz WTSZJUJUWTTWCJ-UHFFFAOYSA-N 0 0 248.395 3.591 50 30 BHEARN N#Cc1cccc(/C=C/C(=O)c2cccs2)c1 ZINC000014175781 181134751 /nfs/dbraw/zinc/13/47/51/181134751.db2.gz ZHEADEUBBULVDQ-VOTSOKGWSA-N 0 0 239.299 3.516 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccccc2C)o1 ZINC000014199299 178368580 /nfs/dbraw/zinc/36/85/80/178368580.db2.gz KNGXJZPMJHYGEK-CMDGGOBGSA-N 0 0 226.275 3.793 50 30 BHEARN Cc1cc(Cl)ccc1Oc1ccc(C#N)cn1 ZINC000014207106 178070655 /nfs/dbraw/zinc/07/06/55/178070655.db2.gz BXQQWJXHOPAIEA-UHFFFAOYSA-N 0 0 244.681 3.707 50 30 BHEARN Cc1nc(N=NCc2ccc(C)cc2)sc1C ZINC000014257495 178357985 /nfs/dbraw/zinc/35/79/85/178357985.db2.gz AXXRJXIQEGMQAC-RIYZIHGNSA-N 0 0 245.351 3.514 50 30 BHEARN C=C[C@@](C)(O)CCCC(C)=CC(=O)C=C(C)C ZINC000014505787 259301968 /nfs/dbraw/zinc/30/19/68/259301968.db2.gz NYBCPVODSGRKRC-XETPBLJFSA-N 0 0 236.355 3.575 50 30 BHEARN CCCCCC(=O)OCC[C@@H](S)CCC ZINC000014589062 342882363 /nfs/dbraw/zinc/88/23/63/342882363.db2.gz KVXKOWZLYWBURN-NSHDSACASA-N 0 0 232.389 3.599 50 30 endogenous,in-man BHEARN CCCCCC(=O)OCC[C@H](S)CCC ZINC000014589063 342882339 /nfs/dbraw/zinc/88/23/39/342882339.db2.gz KVXKOWZLYWBURN-LLVKDONJSA-N 0 0 232.389 3.599 50 30 endogenous,in-man BHEARN Cc1ccc(/C=C2\Sc3ccccc3C2=O)o1 ZINC000015009512 178355559 /nfs/dbraw/zinc/35/55/59/178355559.db2.gz QESBISFJVSSESD-JYRVWZFOSA-N 0 0 242.299 3.918 50 30 BHEARN C=C(Br)CCCCCCC#N ZINC000015020297 384415250 /nfs/dbraw/zinc/41/52/50/384415250.db2.gz KWSMBIBDQAODHU-UHFFFAOYSA-N 0 0 216.122 3.759 50 30 BHEARN Cc1ccsc1/C=N/c1ccc(Cl)cn1 ZINC000015162897 342892919 /nfs/dbraw/zinc/89/29/19/342892919.db2.gz SCZQIMGVVBLAKV-VGOFMYFVSA-N 0 0 236.727 3.856 50 30 BHEARN C=C(C)[C@@H]1CC[C@@]2(C)C=CC(=O)C(C)=C2C1 ZINC000015207465 384420558 /nfs/dbraw/zinc/42/05/58/384420558.db2.gz YFZICPBAKZACEG-DOMZBBRYSA-N 0 0 216.324 3.824 50 30 endogenous,in-man BHEARN N#Cc1cccnc1Sc1ccccc1Cl ZINC000015208168 181153888 /nfs/dbraw/zinc/15/38/88/181153888.db2.gz KALRXTXYIABYDT-UHFFFAOYSA-N 0 0 246.722 3.758 50 30 BHEARN O=C1CCCCC1=CNc1cccc(Cl)c1 ZINC000015228199 182725541 /nfs/dbraw/zinc/72/55/41/182725541.db2.gz JECSIBAGMRTLMD-MDZDMXLPSA-N 0 0 235.714 3.779 50 30 BHEARN C=C1/C=C/[C@H](C(C)C)CCC(=C)[C@H](O)CC1 ZINC000015255746 188051839 /nfs/dbraw/zinc/05/18/39/188051839.db2.gz OSSWBZXPRYZGRO-YKHJJTLOSA-N 0 0 220.356 3.862 50 30 biogenic,in-vitro BHEARN C=C1CCC(C(C)C)=C[C@@H]2[C@@H]1CC[C@@]2(C)O ZINC000015264421 188586246 /nfs/dbraw/zinc/58/62/46/188586246.db2.gz BUPJOLXWQXEJSQ-RBSFLKMASA-N 0 0 220.356 3.696 50 30 biogenic,in-vitro BHEARN C=C(Br)Cc1ccc(SC)cc1 ZINC000015441289 188052537 /nfs/dbraw/zinc/05/25/37/188052537.db2.gz KOQPYTYLRBXZQA-UHFFFAOYSA-N 0 0 243.169 3.860 50 30 BHEARN ClC(=NNc1ccccc1)c1ccccc1 ZINC000015444196 384317870 /nfs/dbraw/zinc/31/78/70/384317870.db2.gz IUSCIWAUZVKPPY-DTQAZKPQSA-N 0 0 230.698 3.699 50 30 BHEARN Cc1occc1-c1nc2ccccc2c(C)c1C#N ZINC000015453919 180535601 /nfs/dbraw/zinc/53/56/01/180535601.db2.gz MCTYUWWATFZCGX-UHFFFAOYSA-N 0 0 248.285 3.983 50 30 BHEARN Cc1ccc(Cl)c(Oc2ncccc2C#N)c1 ZINC000015480668 353386455 /nfs/dbraw/zinc/38/64/55/353386455.db2.gz KCWXVCBIYCQRBF-UHFFFAOYSA-N 0 0 244.681 3.707 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccccc2)cc1 ZINC000015777910 178369006 /nfs/dbraw/zinc/36/90/06/178369006.db2.gz SSXZWAYXQSKEMV-FMIVXFBMSA-N 0 0 222.287 3.891 50 30 BHEARN C=C(C)Cn1c(CCCC)nc2ccccc21 ZINC000015821308 355884353 /nfs/dbraw/zinc/88/43/53/355884353.db2.gz YNRVMEUJDSSUEN-UHFFFAOYSA-N 0 0 228.339 3.955 50 30 BHEARN C=CCn1c2ccccc2nc1CCCC ZINC000015822054 355884125 /nfs/dbraw/zinc/88/41/25/355884125.db2.gz DRNNVBPNKHISQM-UHFFFAOYSA-N 0 0 214.312 3.565 50 30 BHEARN COc1ccccc1/C=C\C(=O)c1ccccc1 ZINC000015924509 175315779 /nfs/dbraw/zinc/31/57/79/175315779.db2.gz ZWTRSTWJBWJEFR-QXMHVHEDSA-N 0 0 238.286 3.591 50 30 BHEARN COc1ccc(/N=C(\C)c2ccccc2)cc1 ZINC000015938454 175050185 /nfs/dbraw/zinc/05/01/85/175050185.db2.gz WATIYJMFKFSKGZ-FOWTUZBSSA-N 0 0 225.291 3.836 50 30 BHEARN C/C(=N\O)c1ccc(-c2ccccc2)cc1 ZINC000016137237 357338606 /nfs/dbraw/zinc/33/86/06/357338606.db2.gz GPYKKVAVBZNFOZ-RVDMUPIBSA-N 0 0 211.264 3.552 50 30 BHEARN SCCCCOc1cccc2ccccc21 ZINC000016310853 190979955 /nfs/dbraw/zinc/97/99/55/190979955.db2.gz YYZVVHJHJKIOIX-UHFFFAOYSA-N 0 0 232.348 3.929 50 30 BHEARN SCCCCCOc1ccc(Cl)cc1 ZINC000016310861 188169449 /nfs/dbraw/zinc/16/94/49/188169449.db2.gz LAOLASCZKRMWHW-UHFFFAOYSA-N 0 0 230.760 3.819 50 30 BHEARN CC(C)(C)C(=O)C=CNc1ccc(F)cc1F ZINC000016322680 342909718 /nfs/dbraw/zinc/90/97/18/342909718.db2.gz SYCKDLNNHFSOFG-VOTSOKGWSA-N 0 0 239.265 3.506 50 30 BHEARN Cc1cccc(NC=CC(=O)C(C)(C)C)c1C ZINC000016349972 179120895 /nfs/dbraw/zinc/12/08/95/179120895.db2.gz QSSNPEAYSGLTIH-MDZDMXLPSA-N 0 0 231.339 3.844 50 30 BHEARN C[C@@H]1Cc2ccccc2N1Cc1cccc(C#N)c1 ZINC000016382068 398051324 /nfs/dbraw/zinc/05/13/24/398051324.db2.gz DBLHEGBPYDMRAP-CYBMUJFWSA-N 0 0 248.329 3.509 50 30 BHEARN C[C@H]1Cc2ccccc2N1Cc1cccc(C#N)c1 ZINC000016382070 177390603 /nfs/dbraw/zinc/39/06/03/177390603.db2.gz DBLHEGBPYDMRAP-ZDUSSCGKSA-N 0 0 248.329 3.509 50 30 BHEARN O=C1C=C(Nc2ccc(F)c(Cl)c2)CCC1 ZINC000016385534 342910491 /nfs/dbraw/zinc/91/04/91/342910491.db2.gz BAWQODJRPRIEJH-UHFFFAOYSA-N 0 0 239.677 3.528 50 30 BHEARN O=C1c2ccccc2C/C1=C\c1ccccc1F ZINC000016407254 357812169 /nfs/dbraw/zinc/81/21/69/357812169.db2.gz FPXZIAVVLBSJHB-JLHYYAGUSA-N 0 0 238.261 3.648 50 30 BHEARN N#Cc1ccc(-c2ccc(Cl)cc2)[nH]c1=S ZINC000016429396 181094808 /nfs/dbraw/zinc/09/48/08/181094808.db2.gz KJASWQJUKABNAO-UHFFFAOYSA-N 0 0 246.722 3.562 50 30 BHEARN N#CC1(c2ccccc2Cl)CCCC1 ZINC000016449455 181031192 /nfs/dbraw/zinc/03/11/92/181031192.db2.gz ZFUMRJIGCNUOFZ-UHFFFAOYSA-N 0 0 205.688 3.675 50 30 BHEARN CCn1c2ccccc2nc1C(C#N)(CC)CC ZINC000016527053 172133398 /nfs/dbraw/zinc/13/33/98/172133398.db2.gz XQVGYAHYURUWPM-UHFFFAOYSA-N 0 0 241.338 3.638 50 30 BHEARN Cc1cc2ncn(N=Cc3ccccc3)c2cc1C ZINC000016667941 360421571 /nfs/dbraw/zinc/42/15/71/360421571.db2.gz ILVUQVADSLRIET-UHFFFAOYSA-N 0 0 249.317 3.535 50 30 BHEARN CC1(C)CC(=O)C=C(Nc2ccc(F)cc2)C1 ZINC000016671179 167882540 /nfs/dbraw/zinc/88/25/40/167882540.db2.gz IPWMRCZGHYSQOD-UHFFFAOYSA-N 0 0 233.286 3.511 50 30 BHEARN CCOc1ccccc1NC=CC(=O)C(C)(C)C ZINC000016693502 342914249 /nfs/dbraw/zinc/91/42/49/342914249.db2.gz NEBRBOAWAGVGTI-ZHACJKMWSA-N 0 0 247.338 3.626 50 30 BHEARN N#Cc1cnc2c(F)cc(Cl)cc2c1Cl ZINC000016697823 388353798 /nfs/dbraw/zinc/35/37/98/388353798.db2.gz CCWYVOHHAUBIKY-UHFFFAOYSA-N 0 0 241.052 3.552 50 30 BHEARN Cc1cccnc1/N=C/c1ccc(Cl)cc1 ZINC000016741481 179360043 /nfs/dbraw/zinc/36/00/43/179360043.db2.gz FGKXLIDPLJXSBK-CXUHLZMHSA-N 0 0 230.698 3.794 50 30 BHEARN N#Cc1ccc(/C=C\c2ccc(C#N)cc2)cc1 ZINC000016893531 388368603 /nfs/dbraw/zinc/36/86/03/388368603.db2.gz RNIZPDIBRXCMRD-UPHRSURJSA-N 0 0 230.270 3.600 50 30 BHEARN N#Cc1ccccc1/N=N/Nc1ccccc1C#N ZINC000016916726 181144324 /nfs/dbraw/zinc/14/43/24/181144324.db2.gz SGGGVLSPWIRROQ-UHFFFAOYSA-N 0 0 247.261 3.541 50 30 BHEARN N#CCc1ccc(-c2ccc(F)cc2)cc1 ZINC000016946557 181048147 /nfs/dbraw/zinc/04/81/47/181048147.db2.gz UYVRVRSTVWIIAE-UHFFFAOYSA-N 0 0 211.239 3.559 50 30 BHEARN Cc1cccc(/N=C/c2ccccc2O)c1C ZINC000016951221 386588070 /nfs/dbraw/zinc/58/80/70/386588070.db2.gz CGAZQAQAVMZWCB-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1cccc(C)c1/N=C\c1ccccc1O ZINC000016951223 179028488 /nfs/dbraw/zinc/02/84/88/179028488.db2.gz GZIINMPSUAXFFL-YBEGLDIGSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(/N=C/c2ccccc2O)cc1C ZINC000016951224 178360253 /nfs/dbraw/zinc/36/02/53/178360253.db2.gz UMZBCFICQFILIB-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN CCc1ccc(/N=C\c2ccccc2O)cc1 ZINC000016951225 342917833 /nfs/dbraw/zinc/91/78/33/342917833.db2.gz OLUGVEIBZJDJFG-WJDWOHSUSA-N 0 0 225.291 3.705 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccccc2O)cc1 ZINC000016954452 178368155 /nfs/dbraw/zinc/36/81/55/178368155.db2.gz WWNBWYJVZCFWRS-ZHACJKMWSA-N 0 0 238.286 3.597 50 30 BHEARN COc1cccc(C(=O)/C=C/c2ccccc2)c1 ZINC000017003184 187416120 /nfs/dbraw/zinc/41/61/20/187416120.db2.gz YBUUDNGHUKBXSG-ZHACJKMWSA-N 0 0 238.286 3.591 50 30 BHEARN Cc1cccc(/C=C2/Cc3ccccc3C2=O)c1 ZINC000017042944 179002940 /nfs/dbraw/zinc/00/29/40/179002940.db2.gz VVLDMLRTNDUXKS-GDNBJRDFSA-N 0 0 234.298 3.817 50 30 BHEARN COc1ccc(/N=C/c2cccs2)cc1 ZINC000017060124 175049691 /nfs/dbraw/zinc/04/96/91/175049691.db2.gz ORWHLIROYKRIJT-UKTHLTGXSA-N 0 0 217.293 3.507 50 30 BHEARN Cc1ccc(/N=C/c2cccs2)cc1 ZINC000017060216 178360155 /nfs/dbraw/zinc/36/01/55/178360155.db2.gz GYARZCLYECUPMA-UKTHLTGXSA-N 0 0 201.294 3.807 50 30 BHEARN COc1ccc(OC)c(/N=C/c2cccs2)c1 ZINC000017063364 175164232 /nfs/dbraw/zinc/16/42/32/175164232.db2.gz YURFKPBYJIMEQZ-NTEUORMPSA-N 0 0 247.319 3.516 50 30 BHEARN Cc1ccc(C)c(NC=CC(=O)C(C)(C)C)c1 ZINC000017111204 384482185 /nfs/dbraw/zinc/48/21/85/384482185.db2.gz VSSLHUHJTPEKGC-CMDGGOBGSA-N 0 0 231.339 3.844 50 30 BHEARN O=C1c2ccccc2C/C1=C1\CCc2ccccc21 ZINC000017147992 342921080 /nfs/dbraw/zinc/92/10/80/342921080.db2.gz GDGCNJMFHOCJEH-MSUUIHNZSA-N 0 0 246.309 3.825 50 30 BHEARN O=C(/C=C\c1ccco1)c1ccc(Cl)cc1 ZINC000017149592 384481627 /nfs/dbraw/zinc/48/16/27/384481627.db2.gz BSRFCMNOLFOGST-FPLPWBNLSA-N 0 0 232.666 3.829 50 30 BHEARN COc1ccc(C(=O)/C=C\c2ccccc2)cc1 ZINC000017160327 175052604 /nfs/dbraw/zinc/05/26/04/175052604.db2.gz KJHHAPASNNVTSN-GHXNOFRVSA-N 0 0 238.286 3.591 50 30 BHEARN CSc1ccc(C(=O)/C=C/c2ccco2)cc1 ZINC000017197919 187251740 /nfs/dbraw/zinc/25/17/40/187251740.db2.gz SMUJMXAEMNIVGX-RMKNXTFCSA-N 0 0 244.315 3.898 50 30 BHEARN Oc1ccccc1/N=C/c1ccccc1Cl ZINC000017289254 183300127 /nfs/dbraw/zinc/30/01/27/183300127.db2.gz FXGMXVFSQYHGIU-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN C[C@@H](/C(=N/O)c1ccccc1)c1ccccc1 ZINC000017300307 363092286 /nfs/dbraw/zinc/09/22/86/363092286.db2.gz YTKPYWFDRHHTTK-KXEGMRRWSA-N 0 0 225.291 3.669 50 30 BHEARN C[C@H](/C(=N/O)c1ccccc1)c1ccccc1 ZINC000017300309 363092208 /nfs/dbraw/zinc/09/22/08/363092208.db2.gz YTKPYWFDRHHTTK-SUQMRRJOSA-N 0 0 225.291 3.669 50 30 BHEARN O=C(/C=C\c1cccs1)c1cccs1 ZINC000017314016 385099669 /nfs/dbraw/zinc/09/96/69/385099669.db2.gz WCAGHDMFZMUUPQ-WAYWQWQTSA-N 0 0 220.318 3.706 50 30 BHEARN CCOc1ccc(/N=C/c2ccccc2O)cc1 ZINC000017353454 342923978 /nfs/dbraw/zinc/92/39/78/342923978.db2.gz IJWFUEBTMMXDMR-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN C[C@@H](/N=C/c1ccccc1O)c1ccccc1 ZINC000017353588 342923973 /nfs/dbraw/zinc/92/39/73/342923973.db2.gz KXFHUWSZKOXLFW-PILJQMSFSA-N 0 0 225.291 3.572 50 30 BHEARN O=C(/C=C\c1ccccc1)c1cccs1 ZINC000017378573 181849162 /nfs/dbraw/zinc/84/91/62/181849162.db2.gz DDNPADUKGZMCHV-HJWRWDBZSA-N 0 0 214.289 3.644 50 30 BHEARN CSc1ccc(/N=C\c2ccccc2O)cc1 ZINC000017422230 188106910 /nfs/dbraw/zinc/10/69/10/188106910.db2.gz WKSZACZFFDBTNB-GDNBJRDFSA-N 0 0 243.331 3.865 50 30 BHEARN O=C(/C=C\c1cccs1)c1ccccc1 ZINC000017424459 181850826 /nfs/dbraw/zinc/85/08/26/181850826.db2.gz VLDDOTFTMZJIEM-HJWRWDBZSA-N 0 0 214.289 3.644 50 30 BHEARN Oc1ccccc1/C=N/c1cc(Cl)ccc1O ZINC000017424947 183300737 /nfs/dbraw/zinc/30/07/37/183300737.db2.gz MECAZNFEEJTGNK-OVCLIPMQSA-N 0 0 247.681 3.502 50 30 BHEARN Cc1ccc(/N=C/c2ccccc2O)c(C)c1 ZINC000017427574 178359516 /nfs/dbraw/zinc/35/95/16/178359516.db2.gz VFRXKYARSDMXBQ-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN O=C1/C(=C/c2ccco2)CC/C1=C/c1ccco1 ZINC000017859784 182712305 /nfs/dbraw/zinc/71/23/05/182712305.db2.gz UIVKNNAQRINTRE-DSOJMZEYSA-N 0 0 240.258 3.703 50 30 BHEARN COc1ccc(/C=N/c2ccc(C)cc2)cc1 ZINC000017889473 175048935 /nfs/dbraw/zinc/04/89/35/175048935.db2.gz BSINSMVDCTUMHQ-LFIBNONCSA-N 0 0 225.291 3.754 50 30 BHEARN Cc1cccc(NC=C2CCCCC2=O)c1C ZINC000017917062 179121032 /nfs/dbraw/zinc/12/10/32/179121032.db2.gz SOIPHZYUCMLSDN-RAXLEYEMSA-N 0 0 229.323 3.742 50 30 BHEARN CCC(=O)/C=C1\Sc2ccc(C)cc2N1CC ZINC000017994935 168197488 /nfs/dbraw/zinc/19/74/88/168197488.db2.gz UORBTSCFMFFMTJ-ZROIWOOFSA-N 0 0 247.363 3.748 50 30 BHEARN Cc1ccccc1/N=C/c1cccc([N+](=O)[O-])c1 ZINC000018010797 179243995 /nfs/dbraw/zinc/24/39/95/179243995.db2.gz ZTFAOAOMPKRDSY-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN CCCC/C(=N/O)c1c(C)[nH]c2ccccc21 ZINC000018033460 369379938 /nfs/dbraw/zinc/37/99/38/369379938.db2.gz IZAYOHPZFKUEJI-SSZFMOIBSA-N 0 0 230.311 3.845 50 30 BHEARN CN(C)c1ccc(/C=N/c2ccccc2)cc1 ZINC000018061807 188107372 /nfs/dbraw/zinc/10/73/72/188107372.db2.gz MFFDJRYGVWMCQY-FOWTUZBSSA-N 0 0 224.307 3.503 50 30 BHEARN Cc1oc(/N=C/c2ccc(F)cc2)c(C#N)c1C ZINC000018066421 342931494 /nfs/dbraw/zinc/93/14/94/342931494.db2.gz DWPFFOOEQZYDEH-CAOOACKPSA-N 0 0 242.253 3.658 50 30 BHEARN Cc1ccc(NC=C2CCCCC2=O)cc1C ZINC000018068206 342931516 /nfs/dbraw/zinc/93/15/16/342931516.db2.gz GZHHSALSRMPZAJ-RAXLEYEMSA-N 0 0 229.323 3.742 50 30 BHEARN CC[C@@]1(c2cccc(OC)c2)CCCC/C1=N\O ZINC000018068969 171215614 /nfs/dbraw/zinc/21/56/14/171215614.db2.gz DXQBIKXUBNQJPG-IDTYTIONSA-N 0 0 247.338 3.747 50 30 BHEARN CN(C)c1ccc(/N=C/c2ccccc2)cc1 ZINC000018069032 172549208 /nfs/dbraw/zinc/54/92/08/172549208.db2.gz JGOSMRRQKONTJF-FOWTUZBSSA-N 0 0 224.307 3.503 50 30 BHEARN Cc1ccc(O)c(/N=C/c2cccs2)c1 ZINC000018105450 342931723 /nfs/dbraw/zinc/93/17/23/342931723.db2.gz NLJMPZLJRDIZQW-MDWZMJQESA-N 0 0 217.293 3.513 50 30 BHEARN Oc1ccc(/N=C/c2ccccc2Cl)cc1 ZINC000018105920 183267472 /nfs/dbraw/zinc/26/74/72/183267472.db2.gz UXMPGVPZJQOWAF-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN Cc1ccsc1/C=N/c1ccc(O)cc1 ZINC000018105975 342931861 /nfs/dbraw/zinc/93/18/61/342931861.db2.gz TUBHKLACJAIFEO-MDWZMJQESA-N 0 0 217.293 3.513 50 30 aggregator BHEARN Cc1ccc(C)c(/N=C/c2ccccc2O)c1 ZINC000018106401 384497482 /nfs/dbraw/zinc/49/74/82/384497482.db2.gz QPXQTGFTSHXDAJ-MHWRWJLKSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(NC=C2CCCCC2=O)c(C)c1 ZINC000018119412 384841631 /nfs/dbraw/zinc/84/16/31/384841631.db2.gz UDFQNHBUDAPXLK-JLHYYAGUSA-N 0 0 229.323 3.742 50 30 BHEARN CC(C)(C)c1ccc(C2CC(=O)CC(=O)C2)cc1 ZINC000018123095 187251892 /nfs/dbraw/zinc/25/18/92/187251892.db2.gz WGQLBGFSAKUQFP-GFCCVEGCSA-N 0 0 244.334 3.873 50 30 BHEARN CC1(C)CC(=O)C=C(Nc2cccc(F)c2)C1 ZINC000018136786 384500508 /nfs/dbraw/zinc/50/05/08/384500508.db2.gz PQAATMCMRBDYEJ-UHFFFAOYSA-N 0 0 233.286 3.511 50 30 BHEARN Cc1ccccc1/N=C/c1ccccc1[N+](=O)[O-] ZINC000018143643 179245133 /nfs/dbraw/zinc/24/51/33/179245133.db2.gz MYYHTZHAWHKOHN-XNTDXEJSSA-N 0 0 240.262 3.654 50 30 BHEARN C(=N/c1ccc2ccccc2c1)\c1ccncc1 ZINC000018169162 166230032 /nfs/dbraw/zinc/23/00/32/166230032.db2.gz ZJRRCJCZZYPHLK-LDADJPATSA-N 0 0 232.286 3.985 50 30 BHEARN CCOc1ccc(NC=C2CCCCC2=O)cc1 ZINC000018179204 170549542 /nfs/dbraw/zinc/54/95/42/170549542.db2.gz SYQZMMKXAWAPBK-QXMHVHEDSA-N 0 0 245.322 3.524 50 30 BHEARN CCCCC/C(=N/O)c1c[nH]c2ccccc12 ZINC000018203875 168631178 /nfs/dbraw/zinc/63/11/78/168631178.db2.gz VPLAUPXLCAYMRE-PEZBUJJGSA-N 0 0 230.311 3.927 50 30 BHEARN N#C[C@@H](c1ccccc1)[C@H](C#N)c1ccccc1 ZINC000018213531 384502662 /nfs/dbraw/zinc/50/26/62/384502662.db2.gz KJPHABUGXMBVHI-IYBDPMFKSA-N 0 0 232.286 3.601 50 30 BHEARN Cc1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000018254995 342936142 /nfs/dbraw/zinc/93/61/42/342936142.db2.gz WXMFJROKVKURNG-QXMHVHEDSA-N 0 0 237.302 3.804 50 30 BHEARN N#Cc1cnc2c(Cl)cc(F)cc2c1Cl ZINC000019422416 371142615 /nfs/dbraw/zinc/14/26/15/371142615.db2.gz FFIUAFLBTRKHFU-UHFFFAOYSA-N 0 0 241.052 3.552 50 30 BHEARN CC(C)c1ccc(-c2csc(CC#N)n2)cc1 ZINC000019432936 342948665 /nfs/dbraw/zinc/94/86/65/342948665.db2.gz KZRKPUNUGBXBHE-UHFFFAOYSA-N 0 0 242.347 4.000 50 30 BHEARN Cc1cc(Cl)c2ncc(C#N)c(Cl)c2c1 ZINC000019436417 178061904 /nfs/dbraw/zinc/06/19/04/178061904.db2.gz BVAXVQNFACGCFY-UHFFFAOYSA-N 0 0 237.089 3.722 50 30 BHEARN N#CCc1nc(-c2ccccc2Cl)cs1 ZINC000019471327 181049744 /nfs/dbraw/zinc/04/97/44/181049744.db2.gz NPDXBKMGRZSLCZ-UHFFFAOYSA-N 0 0 234.711 3.530 50 30 BHEARN N#CCc1nc(-c2cccc(Cl)c2)cs1 ZINC000019504753 187252563 /nfs/dbraw/zinc/25/25/63/187252563.db2.gz HNDZLHDBJXLWEL-UHFFFAOYSA-N 0 0 234.711 3.530 50 30 BHEARN N#CCCCOc1cccc2ccccc21 ZINC000019505132 187417361 /nfs/dbraw/zinc/41/73/61/187417361.db2.gz OCTKWQHDXPQFBP-UHFFFAOYSA-N 0 0 211.264 3.522 50 30 BHEARN CC(C)[C@@H](C#N)c1ccc(Br)cc1 ZINC000019728924 167340130 /nfs/dbraw/zinc/34/01/30/167340130.db2.gz HVKBRQVNADDWAP-LLVKDONJSA-N 0 0 238.128 3.712 50 30 BHEARN CC(C)[C@H](C#N)c1ccc(Br)cc1 ZINC000019728925 384534339 /nfs/dbraw/zinc/53/43/39/384534339.db2.gz HVKBRQVNADDWAP-NSHDSACASA-N 0 0 238.128 3.712 50 30 BHEARN N#C[C@H](c1ccccc1Cl)N1CCCCCC1 ZINC000019795825 187252819 /nfs/dbraw/zinc/25/28/19/187252819.db2.gz VEHRPWTYOWGVEH-CQSZACIVSA-N 0 0 248.757 3.781 50 30 BHEARN N#C[C@@H](c1ccccc1Cl)N1CCCCCC1 ZINC000019795827 384540726 /nfs/dbraw/zinc/54/07/26/384540726.db2.gz VEHRPWTYOWGVEH-AWEZNQCLSA-N 0 0 248.757 3.781 50 30 BHEARN Cc1ccc(/C=C/C(=O)c2cccs2)o1 ZINC000019797280 178354844 /nfs/dbraw/zinc/35/48/44/178354844.db2.gz LZBVVVYKXVTRGU-VOTSOKGWSA-N 0 0 218.277 3.546 50 30 BHEARN SCc1ccc(-c2ccccc2)cc1 ZINC000019803969 183315964 /nfs/dbraw/zinc/31/59/64/183315964.db2.gz PFMNHBLMRAOCSB-UHFFFAOYSA-N 0 0 200.306 3.783 50 30 BHEARN N#Cc1ccnc(Oc2ccc3ccccc3c2)c1 ZINC000019804647 181158379 /nfs/dbraw/zinc/15/83/79/181158379.db2.gz WYRUJQRKFUQDDM-UHFFFAOYSA-N 0 0 246.269 3.899 50 30 BHEARN N#Cc1ccc(Oc2ccc3ccccc3c2)nc1 ZINC000019804648 388748378 /nfs/dbraw/zinc/74/83/78/388748378.db2.gz JWPGRUYRDCCQMA-UHFFFAOYSA-N 0 0 246.269 3.899 50 30 BHEARN N#Cc1cccnc1Oc1ccc2ccccc2c1 ZINC000019804649 181154363 /nfs/dbraw/zinc/15/43/63/181154363.db2.gz GPYMIXCNRHSMOG-UHFFFAOYSA-N 0 0 246.269 3.899 50 30 BHEARN N#Cc1ccccc1CN1CCCc2ccccc21 ZINC000019804762 132327574 /nfs/dbraw/zinc/32/75/74/132327574.db2.gz QSLPBBXPUIMYAS-UHFFFAOYSA-N 0 0 248.329 3.511 50 30 BHEARN N#CCOc1ccc(-c2ccccc2)cc1Cl ZINC000019804839 188532246 /nfs/dbraw/zinc/53/22/46/188532246.db2.gz FHOAIPSXIMRBOD-UHFFFAOYSA-N 0 0 243.693 3.909 50 30 BHEARN N#Cc1ccc(OCc2ccc(Cl)s2)cc1 ZINC000019805081 181128411 /nfs/dbraw/zinc/12/84/11/181128411.db2.gz RSDQHFZBQKPQHK-UHFFFAOYSA-N 0 0 249.722 3.852 50 30 BHEARN N#Cc1cccc(OCc2ccc(Cl)s2)c1 ZINC000019805095 181143126 /nfs/dbraw/zinc/14/31/26/181143126.db2.gz KITYYWXUROQRBD-UHFFFAOYSA-N 0 0 249.722 3.852 50 30 BHEARN N#Cc1ccccc1OCc1ccc(Cl)s1 ZINC000019805113 181150116 /nfs/dbraw/zinc/15/01/16/181150116.db2.gz KHGFUNDMYQBQFG-UHFFFAOYSA-N 0 0 249.722 3.852 50 30 BHEARN N#Cc1ccc(Oc2ccc(N)cc2Cl)cc1 ZINC000019845740 354731790 /nfs/dbraw/zinc/73/17/90/354731790.db2.gz QSZHEJLSQHKYIB-UHFFFAOYSA-N 0 0 244.681 3.586 50 30 BHEARN N#Cc1ccnc(Sc2ccc(Cl)cc2)c1 ZINC000019846562 371192403 /nfs/dbraw/zinc/19/24/03/371192403.db2.gz HLTRKPNYKRZHJK-UHFFFAOYSA-N 0 0 246.722 3.758 50 30 BHEARN Cc1ccc(Sc2ccc(C#N)cn2)c(C)c1 ZINC000019846592 388748340 /nfs/dbraw/zinc/74/83/40/388748340.db2.gz MRVJOZZAUORBMB-UHFFFAOYSA-N 0 0 240.331 3.721 50 30 BHEARN N#CCCCSc1nc2ccccc2s1 ZINC000019847526 188281907 /nfs/dbraw/zinc/28/19/07/188281907.db2.gz KJBOFUUAPCUIJZ-UHFFFAOYSA-N 0 0 234.349 3.692 50 30 BHEARN N#Cc1ccc(CSCc2ccccc2)cc1 ZINC000019847554 181110855 /nfs/dbraw/zinc/11/08/55/181110855.db2.gz ZQOWMSJZVPJBCE-UHFFFAOYSA-N 0 0 239.343 3.992 50 30 BHEARN N#CCSc1cc(Cl)ccc1Cl ZINC000019847574 188281460 /nfs/dbraw/zinc/28/14/60/188281460.db2.gz NVNHGQPPWCQIQL-UHFFFAOYSA-N 0 0 218.108 3.609 50 30 BHEARN Cc1csc(SCc2ccccc2C#N)n1 ZINC000019847678 179792661 /nfs/dbraw/zinc/79/26/61/179792661.db2.gz CFQWYULEWIGOHL-UHFFFAOYSA-N 0 0 246.360 3.616 50 30 BHEARN Cc1csc(SCc2ccc(C#N)cc2)n1 ZINC000019847681 355136573 /nfs/dbraw/zinc/13/65/73/355136573.db2.gz IDLWMVOVEHRSQO-UHFFFAOYSA-N 0 0 246.360 3.616 50 30 BHEARN O=C1c2ccc(Cl)cc2C(Cl)=C1Cl ZINC000019865608 342960320 /nfs/dbraw/zinc/96/03/20/342960320.db2.gz CDHKUCXNDJJDIS-UHFFFAOYSA-N 0 0 233.481 3.683 50 30 BHEARN C[C@@H](Oc1ccc(C#N)cc1)c1ccccc1 ZINC000019867850 176003646 /nfs/dbraw/zinc/00/36/46/176003646.db2.gz KWWVFGUQPKBXFW-GFCCVEGCSA-N 0 0 223.275 3.698 50 30 BHEARN C[C@H](Oc1ccc(C#N)cc1)c1ccccc1 ZINC000019867852 177022431 /nfs/dbraw/zinc/02/24/31/177022431.db2.gz KWWVFGUQPKBXFW-LBPRGKRZSA-N 0 0 223.275 3.698 50 30 BHEARN C#Cc1cccc(N[C@H]2CCCC[C@H]2C)c1 ZINC000019876825 187370767 /nfs/dbraw/zinc/37/07/67/187370767.db2.gz KFQGCLGPUOOOBH-DOMZBBRYSA-N 0 0 213.324 3.659 50 30 BHEARN C#Cc1cccc(N[C@H]2CCCC[C@@H]2C)c1 ZINC000019876826 386785551 /nfs/dbraw/zinc/78/55/51/386785551.db2.gz KFQGCLGPUOOOBH-WFASDCNBSA-N 0 0 213.324 3.659 50 30 BHEARN C#Cc1cccc(N[C@@H]2CCCC[C@H]2C)c1 ZINC000019876827 166223902 /nfs/dbraw/zinc/22/39/02/166223902.db2.gz KFQGCLGPUOOOBH-IUODEOHRSA-N 0 0 213.324 3.659 50 30 BHEARN C#Cc1cccc(N[C@@H]2CCCC[C@@H]2C)c1 ZINC000019876828 166224013 /nfs/dbraw/zinc/22/40/13/166224013.db2.gz KFQGCLGPUOOOBH-SWLSCSKDSA-N 0 0 213.324 3.659 50 30 BHEARN C#Cc1cccc(N[C@H](C)c2ccccc2)c1 ZINC000019876863 188059065 /nfs/dbraw/zinc/05/90/65/188059065.db2.gz RFZZJKDUQJFVFQ-CYBMUJFWSA-N 0 0 221.303 3.841 50 30 BHEARN C#Cc1cccc(N[C@@H](C)c2ccccc2)c1 ZINC000019876864 166223506 /nfs/dbraw/zinc/22/35/06/166223506.db2.gz RFZZJKDUQJFVFQ-ZDUSSCGKSA-N 0 0 221.303 3.841 50 30 BHEARN CC(C)COC1=CC(=O)C[C@@H](c2ccccc2)C1 ZINC000019898951 368418437 /nfs/dbraw/zinc/41/84/37/368418437.db2.gz IFIFXDSSIJSHFM-CQSZACIVSA-N 0 0 244.334 3.690 50 30 BHEARN CC(C)COC1=CC(=O)C[C@H](c2ccccc2)C1 ZINC000019898952 368418498 /nfs/dbraw/zinc/41/84/98/368418498.db2.gz IFIFXDSSIJSHFM-AWEZNQCLSA-N 0 0 244.334 3.690 50 30 BHEARN [N-]=[N+]=Nc1nnc(-c2cccc3ccccc32)o1 ZINC000019908346 384556171 /nfs/dbraw/zinc/55/61/71/384556171.db2.gz WOCIXOXGMXOWKP-UHFFFAOYSA-N 0 0 237.222 3.832 50 30 BHEARN N#CC1(Nc2ccc(Cl)cc2)CCCCC1 ZINC000019909924 181030223 /nfs/dbraw/zinc/03/02/23/181030223.db2.gz AMVBMGORRGNMSN-UHFFFAOYSA-N 0 0 234.730 3.978 50 30 BHEARN N#Cc1ccc(CNc2cccc(Cl)c2)cc1 ZINC000019920394 386930368 /nfs/dbraw/zinc/93/03/68/386930368.db2.gz BQXNPARHGXJHLV-UHFFFAOYSA-N 0 0 242.709 3.824 50 30 BHEARN N#Cc1cccc(NCc2ccc(Cl)cc2)c1 ZINC000019921897 388751838 /nfs/dbraw/zinc/75/18/38/388751838.db2.gz DUXCUOKODZVGIP-UHFFFAOYSA-N 0 0 242.709 3.824 50 30 BHEARN C[C@@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000019922053 371202572 /nfs/dbraw/zinc/20/25/72/371202572.db2.gz UWRJYYDRUYPWLB-GFCCVEGCSA-N 0 0 222.291 3.731 50 30 BHEARN C[C@H](Nc1cccc(C#N)c1)c1ccccc1 ZINC000019922055 176934749 /nfs/dbraw/zinc/93/47/49/176934749.db2.gz UWRJYYDRUYPWLB-LBPRGKRZSA-N 0 0 222.291 3.731 50 30 BHEARN C[C@@H](Nc1cccc(C#N)c1)c1ccccc1F ZINC000019922123 488160526 /nfs/dbraw/zinc/16/05/26/488160526.db2.gz KTMCPLRYEXIVQC-LLVKDONJSA-N 0 0 240.281 3.870 50 30 BHEARN C[C@H](Nc1cccc(C#N)c1)c1ccccc1F ZINC000019922125 488160704 /nfs/dbraw/zinc/16/07/04/488160704.db2.gz KTMCPLRYEXIVQC-NSHDSACASA-N 0 0 240.281 3.870 50 30 BHEARN N#Cc1ccc(CNc2ccccc2Cl)cc1 ZINC000019942657 398315134 /nfs/dbraw/zinc/31/51/34/398315134.db2.gz PZRRJBHQBSVDPR-UHFFFAOYSA-N 0 0 242.709 3.824 50 30 BHEARN Cc1cc(F)ccc1NCc1cccc(C#N)c1 ZINC000019961072 178089853 /nfs/dbraw/zinc/08/98/53/178089853.db2.gz LLXGTNPRSOJPRY-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN Cc1cc(F)ccc1NCc1ccc(C#N)cc1 ZINC000019961253 178090273 /nfs/dbraw/zinc/09/02/73/178090273.db2.gz WRPQQMPISWUHRN-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN N#Cc1ccccc1CNc1cccc(Cl)c1 ZINC000020050996 181146463 /nfs/dbraw/zinc/14/64/63/181146463.db2.gz LVQJCDWMFQMXOS-UHFFFAOYSA-N 0 0 242.709 3.824 50 30 BHEARN N#Cc1ccccc1CNc1ccccc1Cl ZINC000020052036 181147056 /nfs/dbraw/zinc/14/70/56/181147056.db2.gz QNMOIMFWUAFVQO-UHFFFAOYSA-N 0 0 242.709 3.824 50 30 BHEARN Cc1ccc(F)cc1NCc1ccccc1C#N ZINC000020053486 371224280 /nfs/dbraw/zinc/22/42/80/371224280.db2.gz XEHJKYCVKVOQMI-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN CCc1ccccc1NCc1ccccc1C#N ZINC000020053912 388753432 /nfs/dbraw/zinc/75/34/32/388753432.db2.gz NWSKJPQXIGVDEQ-UHFFFAOYSA-N 0 0 236.318 3.733 50 30 BHEARN Cc1cc(F)ccc1NCc1ccccc1C#N ZINC000020054516 178089908 /nfs/dbraw/zinc/08/99/08/178089908.db2.gz SXIQUPHTRIJEBZ-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN Cc1cccc(NCc2ccccc2C#N)c1C ZINC000020055869 179149957 /nfs/dbraw/zinc/14/99/57/179149957.db2.gz FRUTUOVYMOBHSF-UHFFFAOYSA-N 0 0 236.318 3.787 50 30 BHEARN Cc1cc2ncn(-c3ccccc3C#N)c2cc1C ZINC000020077394 178304599 /nfs/dbraw/zinc/30/45/99/178304599.db2.gz RXBVDMWMMTYQDB-UHFFFAOYSA-N 0 0 247.301 3.514 50 30 BHEARN Cn1cccc1/C=C1/CC[C@@H](C2CCCC2)C1=O ZINC000020115427 362949733 /nfs/dbraw/zinc/94/97/33/362949733.db2.gz DKWMMKROZOFRCU-HVCHUGMYSA-N 0 0 243.350 3.578 50 30 BHEARN Cn1cccc1/C=C1/CC[C@H](C2CCCC2)C1=O ZINC000020115429 362949830 /nfs/dbraw/zinc/94/98/30/362949830.db2.gz DKWMMKROZOFRCU-BMOGTNHUSA-N 0 0 243.350 3.578 50 30 BHEARN N#Cc1ccccc1-c1cccc(-c2cc[nH]n2)c1 ZINC000020351137 181143966 /nfs/dbraw/zinc/14/39/66/181143966.db2.gz JRULMTXMFCYJDC-UHFFFAOYSA-N 0 0 245.285 3.615 50 30 BHEARN Cc1ccc(NCc2ccccc2C#N)c(F)c1 ZINC000020361400 360000881 /nfs/dbraw/zinc/00/08/81/360000881.db2.gz BYIYMGLCTNYMND-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN CC(C)c1cccc(Nc2ccc(C#N)cn2)c1 ZINC000020368551 371273759 /nfs/dbraw/zinc/27/37/59/371273759.db2.gz OCLYSCSBXPMDNX-UHFFFAOYSA-N 0 0 237.306 3.820 50 30 BHEARN CCCC[C@@H](CC)C(=O)Nc1cccc(C#N)c1 ZINC000020369357 371275093 /nfs/dbraw/zinc/27/50/93/371275093.db2.gz RDIJXYJYNAHQII-CYBMUJFWSA-N 0 0 244.338 3.713 50 30 BHEARN CCCC[C@H](CC)C(=O)Nc1cccc(C#N)c1 ZINC000020369360 371274630 /nfs/dbraw/zinc/27/46/30/371274630.db2.gz RDIJXYJYNAHQII-ZDUSSCGKSA-N 0 0 244.338 3.713 50 30 BHEARN C(=N/c1ccncc1)\c1cccc2ccccc12 ZINC000020423607 518377672 /nfs/dbraw/zinc/37/76/72/518377672.db2.gz OPOUNMHIAQWOJF-LDADJPATSA-N 0 0 232.286 3.985 50 30 BHEARN COc1ccc2cc([C@@H](C)S)ccc2c1 ZINC000020476492 590115037 /nfs/dbraw/zinc/11/50/37/590115037.db2.gz JIIBJEXDZXKENZ-SECBINFHSA-N 0 0 218.321 3.839 50 30 BHEARN COc1ccc2cc([C@H](C)S)ccc2c1 ZINC000020476493 590115753 /nfs/dbraw/zinc/11/57/53/590115753.db2.gz JIIBJEXDZXKENZ-VIFPVBQESA-N 0 0 218.321 3.839 50 30 BHEARN C[C@@H](S)c1ccc(Cl)cc1Cl ZINC000020476528 590113675 /nfs/dbraw/zinc/11/36/75/590113675.db2.gz XLXAQSJILWEWFK-RXMQYKEDSA-N 0 0 207.125 3.984 50 30 BHEARN C[C@H](S)c1ccc(Cl)cc1Cl ZINC000020476529 590113849 /nfs/dbraw/zinc/11/38/49/590113849.db2.gz XLXAQSJILWEWFK-YFKPBYRVSA-N 0 0 207.125 3.984 50 30 BHEARN C[C@@H](S)c1cccc(C(F)(F)F)c1 ZINC000020476532 346786191 /nfs/dbraw/zinc/78/61/91/346786191.db2.gz HLNVZONSYDSVSN-ZCFIWIBFSA-N 0 0 206.232 3.696 50 30 BHEARN C[C@H](S)c1cccc(C(F)(F)F)c1 ZINC000020476533 346785938 /nfs/dbraw/zinc/78/59/38/346785938.db2.gz HLNVZONSYDSVSN-LURJTMIESA-N 0 0 206.232 3.696 50 30 BHEARN SC(Cc1ccccc1)Cc1ccccc1 ZINC000020476552 590115743 /nfs/dbraw/zinc/11/57/43/590115743.db2.gz AYNMJAYMSHAKMM-UHFFFAOYSA-N 0 0 228.360 3.770 50 30 BHEARN S[C@@H](Cc1ccccc1)c1ccccc1 ZINC000020476613 584883057 /nfs/dbraw/zinc/88/30/57/584883057.db2.gz ZXAGGLKLYORUTL-AWEZNQCLSA-N 0 0 214.333 3.900 50 30 BHEARN S[C@H](Cc1ccccc1)c1ccccc1 ZINC000020476614 584883009 /nfs/dbraw/zinc/88/30/09/584883009.db2.gz ZXAGGLKLYORUTL-CQSZACIVSA-N 0 0 214.333 3.900 50 30 BHEARN C[C@@H](S)c1cc(Cl)ccc1Cl ZINC000020476668 590115725 /nfs/dbraw/zinc/11/57/25/590115725.db2.gz QRKPFGITDYGDBU-RXMQYKEDSA-N 0 0 207.125 3.984 50 30 BHEARN C[C@H](S)c1cc(Cl)ccc1Cl ZINC000020476669 590116044 /nfs/dbraw/zinc/11/60/44/590116044.db2.gz QRKPFGITDYGDBU-YFKPBYRVSA-N 0 0 207.125 3.984 50 30 BHEARN C[C@@H](S)c1ccccc1C(F)(F)F ZINC000020476670 590116041 /nfs/dbraw/zinc/11/60/41/590116041.db2.gz CWZONIITBLYJNE-ZCFIWIBFSA-N 0 0 206.232 3.696 50 30 BHEARN C[C@H](S)c1ccccc1C(F)(F)F ZINC000020476672 590115727 /nfs/dbraw/zinc/11/57/27/590115727.db2.gz CWZONIITBLYJNE-LURJTMIESA-N 0 0 206.232 3.696 50 30 BHEARN CC[C@@H](S)c1ccc(Br)cc1 ZINC000020476710 590114768 /nfs/dbraw/zinc/11/47/68/590114768.db2.gz LDWOAHNZKCXNQS-SECBINFHSA-N 0 0 231.158 3.830 50 30 BHEARN CC[C@H](S)c1ccc(Br)cc1 ZINC000020476712 590114706 /nfs/dbraw/zinc/11/47/06/590114706.db2.gz LDWOAHNZKCXNQS-VIFPVBQESA-N 0 0 231.158 3.830 50 30 BHEARN C[C@@H](S)c1ccc(OC(F)(F)F)cc1 ZINC000020476714 176006821 /nfs/dbraw/zinc/00/68/21/176006821.db2.gz GYXGPBJPXSJZIQ-ZCFIWIBFSA-N 0 0 222.231 3.576 50 30 BHEARN C[C@H](S)c1ccc(OC(F)(F)F)cc1 ZINC000020476716 177025828 /nfs/dbraw/zinc/02/58/28/177025828.db2.gz GYXGPBJPXSJZIQ-LURJTMIESA-N 0 0 222.231 3.576 50 30 BHEARN C[C@@H](S)c1ccc(C(F)(F)F)cc1 ZINC000020476718 590114628 /nfs/dbraw/zinc/11/46/28/590114628.db2.gz NTVATXXFGSJRFW-ZCFIWIBFSA-N 0 0 206.232 3.696 50 30 BHEARN C[C@H](S)c1ccc(C(F)(F)F)cc1 ZINC000020476720 590114348 /nfs/dbraw/zinc/11/43/48/590114348.db2.gz NTVATXXFGSJRFW-LURJTMIESA-N 0 0 206.232 3.696 50 30 BHEARN N#Cc1ccc2ccn(Cc3ccccc3)c2c1 ZINC000020523005 181133215 /nfs/dbraw/zinc/13/32/15/181133215.db2.gz UYUKKLGDRIKDEO-UHFFFAOYSA-N 0 0 232.286 3.561 50 30 BHEARN N#Cc1ccc2c(ccn2Cc2ccccc2)c1 ZINC000020523011 388774553 /nfs/dbraw/zinc/77/45/53/388774553.db2.gz XZCSETGZSGBGCI-UHFFFAOYSA-N 0 0 232.286 3.561 50 30 BHEARN N#Cc1cccc2c1ccn2Cc1ccccc1 ZINC000020523018 181144097 /nfs/dbraw/zinc/14/40/97/181144097.db2.gz YGQZDFZJZXNPOO-UHFFFAOYSA-N 0 0 232.286 3.561 50 30 BHEARN N#Cc1cccc(-c2cccc(-c3cc[nH]n3)c2)c1 ZINC000020598284 181133680 /nfs/dbraw/zinc/13/36/80/181133680.db2.gz WULKMSDJAXSMLS-UHFFFAOYSA-N 0 0 245.285 3.615 50 30 BHEARN Cc1cc(N=NC2CCCC2)nc2ccccc12 ZINC000020823487 411303283 /nfs/dbraw/zinc/30/32/83/411303283.db2.gz PXSXRLYRKGSGMA-UHFFFAOYSA-N 0 0 239.322 3.885 50 30 BHEARN CCc1ccc(-n2c(C)cc(C#N)c2C)cc1 ZINC000020865138 371340667 /nfs/dbraw/zinc/34/06/67/371340667.db2.gz JQWQAYOTYBRBPT-UHFFFAOYSA-N 0 0 224.307 3.528 50 30 BHEARN C#CCn1c2ccccc2nc1C(CC)CC ZINC000021167770 187205997 /nfs/dbraw/zinc/20/59/97/187205997.db2.gz WZUXGRWUFOUQCT-UHFFFAOYSA-N 0 0 226.323 3.573 50 30 BHEARN N#Cc1ccsc1NC(=O)CCC1CCCC1 ZINC000021345334 181160474 /nfs/dbraw/zinc/16/04/74/181160474.db2.gz RNMSEBLUHLMMHK-UHFFFAOYSA-N 0 0 248.351 3.529 50 30 BHEARN Cc1ccc(Oc2cccc(C#N)c2C#N)cc1 ZINC000021984656 591993064 /nfs/dbraw/zinc/99/30/64/591993064.db2.gz XJERBWBJRZDWHE-UHFFFAOYSA-N 0 0 234.258 3.531 50 30 BHEARN Cc1cc(C(C)(C)C#N)cc(C(C)(C)C#N)c1 ZINC000021985858 384717790 /nfs/dbraw/zinc/71/77/90/384717790.db2.gz SJECEXNMZXMXNE-UHFFFAOYSA-N 0 0 226.323 3.597 50 30 in-vitro BHEARN C=CC[C@@H](NC(=O)OC(C)(C)C)C(C)(C)C ZINC000022002943 386862895 /nfs/dbraw/zinc/86/28/95/386862895.db2.gz ARXLIYMDVXEQHJ-SNVBAGLBSA-N 0 0 227.348 3.502 50 30 BHEARN N#Cc1ccc(/N=N/c2ccccc2)cc1 ZINC000022015548 181096408 /nfs/dbraw/zinc/09/64/08/181096408.db2.gz KFGLGJJFHLSWSU-FOCLMDBBSA-N 0 0 207.236 3.974 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccccc2F)o1 ZINC000022016397 178368652 /nfs/dbraw/zinc/36/86/52/178368652.db2.gz RTSRDSWVEFGWAF-BQYQJAHWSA-N 0 0 230.238 3.623 50 30 BHEARN N#Cc1ccc(Nc2ccc(Cl)cc2)cc1 ZINC000022148218 224480665 /nfs/dbraw/zinc/48/06/65/224480665.db2.gz QCEHPNVCTKDDIJ-UHFFFAOYSA-N 0 0 228.682 3.955 50 30 BHEARN Cc1cc2nc(-c3ccccc3C#N)oc2c(C)c1 ZINC000022346234 711517002 /nfs/dbraw/zinc/51/70/02/711517002.db2.gz PNXWBMSTTLWREP-UHFFFAOYSA-N 0 0 248.285 3.983 50 30 BHEARN CCCNc1nc(-c2ccc(C#N)cc2)cs1 ZINC000022459628 169296232 /nfs/dbraw/zinc/29/62/32/169296232.db2.gz ROYFYPCRMWQRFN-UHFFFAOYSA-N 0 0 243.335 3.504 50 30 BHEARN CC(C)(C)c1ccccc1OCCCS ZINC000022780374 188009297 /nfs/dbraw/zinc/00/92/97/188009297.db2.gz NCKCXLFJXXSLDT-UHFFFAOYSA-N 0 0 224.369 3.683 50 30 BHEARN Cc1cccc(C)c1OCCCCCS ZINC000022780400 179046390 /nfs/dbraw/zinc/04/63/90/179046390.db2.gz IBRNJJQEJZPRSV-UHFFFAOYSA-N 0 0 224.369 3.782 50 30 BHEARN C=C(C)CN(CC)Cc1c(F)cccc1Cl ZINC000023002852 356626760 /nfs/dbraw/zinc/62/67/60/356626760.db2.gz KZNYKZPETJLSIL-UHFFFAOYSA-N 0 0 241.737 3.877 50 30 BHEARN Cc1ccc(CNc2cccc(F)c2C#N)cc1 ZINC000024980866 178640473 /nfs/dbraw/zinc/64/04/73/178640473.db2.gz SQOINNCKUSTMRC-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN CCCCC(=O)Nc1ccc(C(C)(C)C#N)cc1 ZINC000025438096 168625899 /nfs/dbraw/zinc/62/58/99/168625899.db2.gz VDPRPRSDDGIPJN-UHFFFAOYSA-N 0 0 244.338 3.616 50 30 BHEARN c1csc(C(=NNc2ccccc2)C2CC2)c1 ZINC000025586101 384854267 /nfs/dbraw/zinc/85/42/67/384854267.db2.gz SHTKQGTZRRJUBL-JQIJEIRASA-N 0 0 242.347 3.974 50 30 BHEARN CCCCS/C=C1/CCC[C@@H](C)C1=O ZINC000025625348 168929284 /nfs/dbraw/zinc/92/92/84/168929284.db2.gz YKZJRIVWLPCINR-QLWWJYNRSA-N 0 0 212.358 3.793 50 30 BHEARN CCCCS/C=C1/CCC[C@H](C)C1=O ZINC000025625357 356368772 /nfs/dbraw/zinc/36/87/72/356368772.db2.gz YKZJRIVWLPCINR-RGAIUGGKSA-N 0 0 212.358 3.793 50 30 BHEARN C=CCn1c(-c2ccc(C)cc2)c[nH]c1=S ZINC000026423027 187372070 /nfs/dbraw/zinc/37/20/70/187372070.db2.gz NJZZOWKNVPTPFP-UHFFFAOYSA-N 0 0 230.336 3.707 50 30 BHEARN CCCCC1=C(C)C(=O)c2ccccc2C1=O ZINC000026657992 187763470 /nfs/dbraw/zinc/76/34/70/187763470.db2.gz BXRGMKVTCTWHRD-UHFFFAOYSA-N 0 0 228.291 3.572 50 30 BHEARN Cc1ccsc1CNc1cccc(F)c1C#N ZINC000026730674 179550209 /nfs/dbraw/zinc/55/02/09/179550209.db2.gz KYGAULPNYVINBA-UHFFFAOYSA-N 0 0 246.310 3.679 50 30 BHEARN CCSc1oc(-c2ccc(C)cc2)nc1C#N ZINC000027062051 360514171 /nfs/dbraw/zinc/51/41/71/360514171.db2.gz GAZIEXQQPDDGBH-UHFFFAOYSA-N 0 0 244.319 3.634 50 30 BHEARN C=CCn1c2ccccc2n(CC=C)c1=S ZINC000027528248 188233624 /nfs/dbraw/zinc/23/36/24/188233624.db2.gz KGLGUEXPSWMAOC-UHFFFAOYSA-N 0 0 230.336 3.544 50 30 BHEARN N#Cc1ccc(-c2csc(C3CC3)n2)cc1 ZINC000028334831 181095733 /nfs/dbraw/zinc/09/57/33/181095733.db2.gz SOAYBZVJEBLFEA-UHFFFAOYSA-N 0 0 226.304 3.559 50 30 BHEARN O=C(/C=C\c1ccccc1)/C=C\c1ccccc1 ZINC000029786395 385004574 /nfs/dbraw/zinc/00/45/74/385004574.db2.gz WMKGGPCROCCUDY-XSYHWHKQSA-N 0 0 234.298 3.982 50 30 BHEARN C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C)CC[C@@H]12 ZINC000030726859 187884674 /nfs/dbraw/zinc/88/46/74/187884674.db2.gz HRYLQFBHBWLLLL-AHNJNIBGSA-N 0 0 232.323 3.551 50 30 biogenic,in-vivo BHEARN C[C@@H](Sc1ncccc1C#N)c1ccccc1 ZINC000030822749 176010596 /nfs/dbraw/zinc/01/05/96/176010596.db2.gz BXVFSNACRIHXTE-LLVKDONJSA-N 0 0 240.331 3.807 50 30 BHEARN C[C@H](Sc1ncccc1C#N)c1ccccc1 ZINC000030822750 177030166 /nfs/dbraw/zinc/03/01/66/177030166.db2.gz BXVFSNACRIHXTE-NSHDSACASA-N 0 0 240.331 3.807 50 30 BHEARN CCC(=O)/C=C\[C@@H]1C(C)=CCCC1(C)C ZINC000031284451 200653172 /nfs/dbraw/zinc/65/31/72/200653172.db2.gz VPKMGDRERYMTJX-LJTDUEICSA-N 0 0 206.329 3.904 50 30 BHEARN N#CC1=C(N)Cc2ccccc2-c2ccccc21 ZINC000031649165 356366964 /nfs/dbraw/zinc/36/69/64/356366964.db2.gz UGFOMFGCDBVENN-HNNXBMFYSA-N 0 0 232.286 3.537 50 30 BHEARN Cc1ccc(/C=C/C(=O)/C=C\c2ccc(C)o2)o1 ZINC000031769627 187372175 /nfs/dbraw/zinc/37/21/75/187372175.db2.gz PISDKWAWFIZQNA-VTBWALSUSA-N 0 0 242.274 3.785 50 30 BHEARN CC(C)(C#N)c1ccc(Cl)cc1Cl ZINC000031773402 343224157 /nfs/dbraw/zinc/22/41/57/343224157.db2.gz CWLMFZRCNBWLSZ-UHFFFAOYSA-N 0 0 214.095 3.795 50 30 BHEARN CC(C)c1ccc(CN=Nc2nccs2)cc1 ZINC000031854338 167583907 /nfs/dbraw/zinc/58/39/07/167583907.db2.gz YEAGCGSNTXQEAU-DHDCSXOGSA-N 0 0 245.351 3.713 50 30 BHEARN O=C(/C=C\c1ccsc1)c1ccccc1 ZINC000031900427 411188724 /nfs/dbraw/zinc/18/87/24/411188724.db2.gz UREUCWDGXKLIIY-SREVYHEPSA-N 0 0 214.289 3.644 50 30 BHEARN Cc1cccc(/C=C/C(=O)c2cccs2)c1 ZINC000032015604 179002638 /nfs/dbraw/zinc/00/26/38/179002638.db2.gz LJFHGFFCZUZIHT-BQYQJAHWSA-N 0 0 228.316 3.953 50 30 BHEARN CCCc1cc(Cl)c2cc(C#N)ccc2n1 ZINC000032099252 169565469 /nfs/dbraw/zinc/56/54/69/169565469.db2.gz JGKHGULLFTVYKX-UHFFFAOYSA-N 0 0 230.698 3.712 50 30 BHEARN N#C[C@@H]1C(=O)c2ccccc2CC12CCCCC2 ZINC000032137664 372151706 /nfs/dbraw/zinc/15/17/06/372151706.db2.gz VPTMHZGDWKRPKG-CQSZACIVSA-N 0 0 239.318 3.516 50 30 BHEARN N#C[C@H]1C(=O)c2ccccc2CC12CCCCC2 ZINC000032137665 372151139 /nfs/dbraw/zinc/15/11/39/372151139.db2.gz VPTMHZGDWKRPKG-AWEZNQCLSA-N 0 0 239.318 3.516 50 30 BHEARN N#CCCn1c(-c2ccncc2)cc2ccccc21 ZINC000032237248 372166271 /nfs/dbraw/zinc/16/62/71/372166271.db2.gz VRIYYQPBTOLNEU-UHFFFAOYSA-N 0 0 247.301 3.617 50 30 BHEARN CCOc1ccc(C=NNc2ccccc2)cc1 ZINC000032264057 170535114 /nfs/dbraw/zinc/53/51/14/170535114.db2.gz VIFKPPALNDYUPC-VBKFSLOCSA-N 0 0 240.306 3.531 50 30 BHEARN COc1ccc(C(=O)/C=C\c2cccs2)cc1 ZINC000032264699 175052925 /nfs/dbraw/zinc/05/29/25/175052925.db2.gz UGTXYTPJTDWEBQ-HJWRWDBZSA-N 0 0 244.315 3.653 50 30 BHEARN Cc1cc2ncn(/N=C\c3ccccc3)c2cc1C ZINC000032603912 178305412 /nfs/dbraw/zinc/30/54/12/178305412.db2.gz ILVUQVADSLRIET-ZDLGFXPLSA-N 0 0 249.317 3.535 50 30 BHEARN N#CC1(c2ccc3c(c2)OCO3)CCCCCC1 ZINC000032625205 181031734 /nfs/dbraw/zinc/03/17/34/181031734.db2.gz CTHNQVMHJFNHSH-UHFFFAOYSA-N 0 0 243.306 3.531 50 30 BHEARN C/C(=N\O)c1ccc(-c2ccccc2)s1 ZINC000032628274 343238943 /nfs/dbraw/zinc/23/89/43/343238943.db2.gz HVGHVIACTNKFLO-UKTHLTGXSA-N 0 0 217.293 3.613 50 30 BHEARN C/C(=N\O)c1ccc(-c2ccc(F)cc2)s1 ZINC000032628277 343238793 /nfs/dbraw/zinc/23/87/93/343238793.db2.gz OOKUFFFZIMRMGB-RIYZIHGNSA-N 0 0 235.283 3.752 50 30 BHEARN C=C(C)CSc1nc(-c2ccc(F)cc2)c[nH]1 ZINC000032741733 342871701 /nfs/dbraw/zinc/87/17/01/342871701.db2.gz SYUBJWKEKWSONL-UHFFFAOYSA-N 0 0 248.326 3.884 50 30 BHEARN C[C@@H](CCc1ccco1)Nc1ccccc1C#N ZINC000032806350 342876856 /nfs/dbraw/zinc/87/68/56/342876856.db2.gz AKSMWGJZFHNLKT-LBPRGKRZSA-N 0 0 240.306 3.584 50 30 BHEARN C[C@H](CCc1ccco1)Nc1ccccc1C#N ZINC000032806351 342876852 /nfs/dbraw/zinc/87/68/52/342876852.db2.gz AKSMWGJZFHNLKT-GFCCVEGCSA-N 0 0 240.306 3.584 50 30 BHEARN N#Cc1ccccc1NCCC1CCCC1 ZINC000032829623 181147976 /nfs/dbraw/zinc/14/79/76/181147976.db2.gz QGCGVDDVDDOYJF-UHFFFAOYSA-N 0 0 214.312 3.550 50 30 BHEARN COc1ccc(/C=C\C(=O)c2cccs2)cc1 ZINC000033247299 175048822 /nfs/dbraw/zinc/04/88/22/175048822.db2.gz VMWUXSVSQGMOLS-TWGQIWQCSA-N 0 0 244.315 3.653 50 30 BHEARN O=C(/C=C\Sc1ccccn1)c1cccs1 ZINC000033286247 384683789 /nfs/dbraw/zinc/68/37/89/384683789.db2.gz BMCLAVVXDBSCLV-TWGQIWQCSA-N 0 0 247.344 3.632 50 30 BHEARN N#Cc1ccc(/C=C\c2ccc(F)cc2)cc1 ZINC000033312375 384886225 /nfs/dbraw/zinc/88/62/25/384886225.db2.gz HTRCAWLMLSLFPI-UPHRSURJSA-N 0 0 223.250 3.868 50 30 BHEARN O=C(/C=C\c1ccc(Cl)cc1)c1ccco1 ZINC000033378798 384520815 /nfs/dbraw/zinc/52/08/15/384520815.db2.gz JEWKNWKYSQMIEM-YVMONPNESA-N 0 0 232.666 3.829 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2ccc(F)cc2)o1 ZINC000033387634 178370096 /nfs/dbraw/zinc/37/00/96/178370096.db2.gz TWJRBPVFXFCRNI-YVMONPNESA-N 0 0 230.238 3.623 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2cccc(F)c2)o1 ZINC000033387636 178370558 /nfs/dbraw/zinc/37/05/58/178370558.db2.gz XFTFESMGIFGXLA-SREVYHEPSA-N 0 0 230.238 3.623 50 30 BHEARN COc1ccccc1/C=C\C(=O)c1cccs1 ZINC000033398641 175315276 /nfs/dbraw/zinc/31/52/76/175315276.db2.gz QRMITMXJSQXKJS-HJWRWDBZSA-N 0 0 244.315 3.653 50 30 BHEARN Cc1ccc(/C=C\C(=O)c2ccc(O)cc2)cc1 ZINC000033414336 178358299 /nfs/dbraw/zinc/35/82/99/178358299.db2.gz WSNQCLMGWCDWPM-WDZFZDKYSA-N 0 0 238.286 3.597 50 30 BHEARN Cc1ccccc1/C=C\C(=O)c1ccc(O)cc1 ZINC000033472148 179243960 /nfs/dbraw/zinc/24/39/60/179243960.db2.gz CFCIAXFIRGJVBG-FLIBITNWSA-N 0 0 238.286 3.597 50 30 BHEARN Cc1cccc(/C=C\C(=O)c2ccc(O)cc2)c1 ZINC000033472150 188111169 /nfs/dbraw/zinc/11/11/69/188111169.db2.gz XKVURECLLISBPN-YHYXMXQVSA-N 0 0 238.286 3.597 50 30 BHEARN N#Cc1ccc(/C=C\c2nc3ccccc3o2)cc1 ZINC000033477186 642170750 /nfs/dbraw/zinc/17/07/50/642170750.db2.gz QMHUDPLFTRMNJL-KTKRTIGZSA-N 0 0 246.269 3.870 50 30 BHEARN N#Cc1c(Cl)ccc(Cl)c1Cl ZINC000033505803 181073592 /nfs/dbraw/zinc/07/35/92/181073592.db2.gz QTUXEYXZJLVGOA-UHFFFAOYSA-N 0 0 206.459 3.518 50 30 BHEARN N#Cc1cc(Cl)c(Cl)c(Cl)c1 ZINC000033505847 181085716 /nfs/dbraw/zinc/08/57/16/181085716.db2.gz YLMCXFMAQAAAOP-UHFFFAOYSA-N 0 0 206.459 3.518 50 30 BHEARN CCCCN(/C=C1/CCCCC1=O)CCCC ZINC000033651254 168753431 /nfs/dbraw/zinc/75/34/31/168753431.db2.gz DNTGHLXAVBFTAQ-YPKPFQOOSA-N 0 0 237.387 3.916 50 30 BHEARN N#Cc1ccc(C(=O)/C=C\c2cccs2)cc1 ZINC000033676305 181096634 /nfs/dbraw/zinc/09/66/34/181096634.db2.gz JHOFCWRSECVIIT-FPLPWBNLSA-N 0 0 239.299 3.516 50 30 BHEARN CC(C)(C)O[C@@H]1CCCC2=CC(=O)CC[C@]21C ZINC000033679227 386049550 /nfs/dbraw/zinc/04/95/50/386049550.db2.gz XBPYAATXTZMPBV-UKRRQHHQSA-N 0 0 236.355 3.650 50 30 BHEARN CC(C)(C)O[C@@H]1CCCC2=CC(=O)CC[C@@]21C ZINC000033679228 384378377 /nfs/dbraw/zinc/37/83/77/384378377.db2.gz XBPYAATXTZMPBV-HIFRSBDPSA-N 0 0 236.355 3.650 50 30 BHEARN Cc1ccc(/C=C\C(=O)c2cccs2)cc1 ZINC000033693488 178358415 /nfs/dbraw/zinc/35/84/15/178358415.db2.gz ZKDGBNNVZGEXLH-HJWRWDBZSA-N 0 0 228.316 3.953 50 30 BHEARN O=C(/C=C\c1ccc(F)cc1)c1cccs1 ZINC000033857575 642405755 /nfs/dbraw/zinc/40/57/55/642405755.db2.gz TUACRTLXMOTXHL-YVMONPNESA-N 0 0 232.279 3.783 50 30 BHEARN C=C(C)C(=O)OC1(CC)C2CC3CC(C2)CC1C3 ZINC000033966955 387117328 /nfs/dbraw/zinc/11/73/28/387117328.db2.gz DCTVCFJTKSQXED-UHFFFAOYSA-N 0 0 248.366 3.711 50 30 BHEARN CC(C)(C#N)Cc1cccc(CC(C)(C)C#N)c1 ZINC000034100089 166500110 /nfs/dbraw/zinc/50/01/10/166500110.db2.gz UVMUSKQGUXKWCB-UHFFFAOYSA-N 0 0 240.350 3.871 50 30 BHEARN C=C(COc1ccccc1)COc1ccccc1 ZINC000034165274 386071436 /nfs/dbraw/zinc/07/14/36/386071436.db2.gz GDISIRAHGJJMDA-UHFFFAOYSA-N 0 0 240.302 3.701 50 30 BHEARN C[C@@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000034241488 343266974 /nfs/dbraw/zinc/26/69/74/343266974.db2.gz KQGDCSYLYCAHNL-ZDUSSCGKSA-N 0 0 237.302 3.893 50 30 BHEARN C[C@H](C#N)c1ccc(OCc2ccccc2)cc1 ZINC000034241489 343266879 /nfs/dbraw/zinc/26/68/79/343266879.db2.gz KQGDCSYLYCAHNL-CYBMUJFWSA-N 0 0 237.302 3.893 50 30 BHEARN N#Cc1ccc2c(ccn2-c2ccc(F)cc2)c1 ZINC000034426686 187766212 /nfs/dbraw/zinc/76/62/12/187766212.db2.gz YUPRKBXJJJWMGF-UHFFFAOYSA-N 0 0 236.249 3.641 50 30 BHEARN C=CCCCCCCCCOC(=O)C=C ZINC000034528573 356702465 /nfs/dbraw/zinc/70/24/65/356702465.db2.gz WDGPKCJWRJSYLS-UHFFFAOYSA-N 0 0 210.317 3.632 50 30 BHEARN CN(C)/N=C/c1c2ccccc2cc2ccccc21 ZINC000034528959 172352885 /nfs/dbraw/zinc/35/28/85/172352885.db2.gz JICMKJQARVGQDK-LDADJPATSA-N 0 0 248.329 3.889 50 30 BHEARN N#Cc1c(Cl)c(Cl)ccc1C(F)(F)F ZINC000034586899 181073032 /nfs/dbraw/zinc/07/30/32/181073032.db2.gz SVRLNDUHOQEVFN-UHFFFAOYSA-N 0 0 240.011 3.884 50 30 BHEARN C=C(C)[C@@H]1CCCC(=O)[C@@H]2CC[C@@H](C)[C@H]21 ZINC000034733804 368418900 /nfs/dbraw/zinc/41/89/00/368418900.db2.gz QDGCJDQYADMNSR-UHXUPSOCSA-N 0 0 206.329 3.594 50 30 BHEARN N#Cc1ccc(/C=C/C(=O)c2ccsc2)cc1 ZINC000034843326 385291067 /nfs/dbraw/zinc/29/10/67/385291067.db2.gz VSUJHQFYOZUNQU-AATRIKPKSA-N 0 0 239.299 3.516 50 30 BHEARN N#CC1(c2cccc(C(F)(F)F)c2)CCC1 ZINC000034940486 181031961 /nfs/dbraw/zinc/03/19/61/181031961.db2.gz JOXWRFGWGJDQAK-UHFFFAOYSA-N 0 0 225.213 3.651 50 30 BHEARN CC(C)(C)OC(=O)/N=C/c1ccc(Cl)cc1 ZINC000034947843 384007993 /nfs/dbraw/zinc/00/79/93/384007993.db2.gz NZWWXKWBUQUIIT-RIYZIHGNSA-N 0 0 239.702 3.694 50 30 BHEARN N#CC1(c2ccc(Cl)c(Cl)c2)CCC1 ZINC000034977908 188284514 /nfs/dbraw/zinc/28/45/14/188284514.db2.gz CTKUIZGFDSJHPY-UHFFFAOYSA-N 0 0 226.106 3.939 50 30 BHEARN N#Cc1ccc(Oc2ccc(F)c(F)c2)cc1 ZINC000035238079 187421455 /nfs/dbraw/zinc/42/14/55/187421455.db2.gz FSYIQHZYGWWBDU-UHFFFAOYSA-N 0 0 231.201 3.629 50 30 BHEARN Cc1ccccc1/C=C1/Cc2ccccc2C1=O ZINC000035301623 179244144 /nfs/dbraw/zinc/24/41/44/179244144.db2.gz HSYNVFYZSRFHGY-GDNBJRDFSA-N 0 0 234.298 3.817 50 30 BHEARN CC(=O)C=C(C)Nc1cc2[nH]c(C)cc2cc1C ZINC000035326292 187421387 /nfs/dbraw/zinc/42/13/87/187421387.db2.gz IYZYFKFBCWTHIZ-UXBLZVDNSA-N 0 0 242.322 3.689 50 30 BHEARN N#CC1(c2ccc(Cl)c(Cl)c2)CC1 ZINC000035904765 187596095 /nfs/dbraw/zinc/59/60/95/187596095.db2.gz SJDZLTHRJVBKJM-UHFFFAOYSA-N 0 0 212.079 3.549 50 30 BHEARN C[C@](C#N)(Cc1ccccc1)c1ccccc1 ZINC000036108803 383881724 /nfs/dbraw/zinc/88/17/24/383881724.db2.gz VHSQCJLUIIUDIC-MRXNPFEDSA-N 0 0 221.303 3.711 50 30 BHEARN C[C@@](C#N)(Cc1ccccc1)c1ccccc1 ZINC000036108804 343309219 /nfs/dbraw/zinc/30/92/19/343309219.db2.gz VHSQCJLUIIUDIC-INIZCTEOSA-N 0 0 221.303 3.711 50 30 BHEARN N#CCCC(=O)c1ccc(-c2ccccc2)cc1 ZINC000036275868 188112953 /nfs/dbraw/zinc/11/29/53/188112953.db2.gz NKEZJFRHKJVVKY-UHFFFAOYSA-N 0 0 235.286 3.840 50 30 BHEARN C=CCCC(=O)c1ccc(Br)cc1 ZINC000036468004 188278950 /nfs/dbraw/zinc/27/89/50/188278950.db2.gz ZRCKLFJMCKAXJX-UHFFFAOYSA-N 0 0 239.112 3.598 50 30 BHEARN N#Cc1ccc(Oc2ccccc2F)c(F)c1 ZINC000036886845 188113183 /nfs/dbraw/zinc/11/31/83/188113183.db2.gz KRNLPBLXHDMAKU-UHFFFAOYSA-N 0 0 231.201 3.629 50 30 BHEARN N#Cc1cnc2ccccc2c1Nc1ccccc1 ZINC000036913129 187249962 /nfs/dbraw/zinc/24/99/62/187249962.db2.gz IYLIRRZCLARWKQ-UHFFFAOYSA-N 0 0 245.285 3.850 50 30 BHEARN CC(C)(C)c1ccc(SCC#N)cc1 ZINC000036922706 388683178 /nfs/dbraw/zinc/68/31/78/388683178.db2.gz OFZYSUTZMCCOQL-UHFFFAOYSA-N 0 0 205.326 3.600 50 30 BHEARN N#Cc1ccc(Cl)cc1NC1CCCC1 ZINC000036954263 181111906 /nfs/dbraw/zinc/11/19/06/181111906.db2.gz GDINXPGWWLFMER-UHFFFAOYSA-N 0 0 220.703 3.566 50 30 BHEARN CC(C)CCNc1cc(Cl)ccc1C#N ZINC000036954309 166867210 /nfs/dbraw/zinc/86/72/10/166867210.db2.gz KNWTWIFARXZJFL-UHFFFAOYSA-N 0 0 222.719 3.670 50 30 BHEARN N#Cc1ccc(Cl)cc1NCc1ccccc1 ZINC000036954371 181111654 /nfs/dbraw/zinc/11/16/54/181111654.db2.gz PIAZBFBIMPNJHL-UHFFFAOYSA-N 0 0 242.709 3.824 50 30 BHEARN N#Cc1ccc(Cl)cc1NC1CCCCC1 ZINC000036954395 181111590 /nfs/dbraw/zinc/11/15/90/181111590.db2.gz LQXOZTQPPYEROY-UHFFFAOYSA-N 0 0 234.730 3.956 50 30 BHEARN CCC(CC)Nc1cc(Cl)ccc1C#N ZINC000036954469 168393963 /nfs/dbraw/zinc/39/39/63/168393963.db2.gz MHFVGXDRXQYMBC-UHFFFAOYSA-N 0 0 222.719 3.812 50 30 BHEARN CCCCCNc1ccc(C#N)c(Cl)c1 ZINC000036963944 361583631 /nfs/dbraw/zinc/58/36/31/361583631.db2.gz MSDRXCHYPFRMEB-UHFFFAOYSA-N 0 0 222.719 3.814 50 30 BHEARN CC(C)[C@@H](C)Nc1ccc(C#N)c(Cl)c1 ZINC000036963983 167385424 /nfs/dbraw/zinc/38/54/24/167385424.db2.gz QOPWHZYEBFIIMF-SECBINFHSA-N 0 0 222.719 3.668 50 30 BHEARN CC(C)[C@H](C)Nc1ccc(C#N)c(Cl)c1 ZINC000036963984 187423029 /nfs/dbraw/zinc/42/30/29/187423029.db2.gz QOPWHZYEBFIIMF-VIFPVBQESA-N 0 0 222.719 3.668 50 30 BHEARN N#Cc1cc(NCc2ccsc2)ccc1Cl ZINC000036972991 181091878 /nfs/dbraw/zinc/09/18/78/181091878.db2.gz OZVZNGNNKSQSBD-UHFFFAOYSA-N 0 0 248.738 3.885 50 30 BHEARN C[C@H](Nc1ccccc1)c1cccc(C#N)c1 ZINC000037186159 361736331 /nfs/dbraw/zinc/73/63/31/361736331.db2.gz CYAHFVLYCYDRFH-LBPRGKRZSA-N 0 0 222.291 3.731 50 30 BHEARN C[C@@H](Nc1ccccc1)c1cccc(C#N)c1 ZINC000037186160 361736186 /nfs/dbraw/zinc/73/61/86/361736186.db2.gz CYAHFVLYCYDRFH-GFCCVEGCSA-N 0 0 222.291 3.731 50 30 BHEARN SC1c2ccccc2Oc2ccccc21 ZINC000037376448 712580269 /nfs/dbraw/zinc/58/02/69/712580269.db2.gz BCZADNSFSRFPNJ-UHFFFAOYSA-N 0 0 214.289 3.812 50 30 BHEARN CCC(CC)Nc1ccc(C#N)c(Cl)c1 ZINC000037393288 168394226 /nfs/dbraw/zinc/39/42/26/168394226.db2.gz LZBQRLISSAJAAH-UHFFFAOYSA-N 0 0 222.719 3.812 50 30 BHEARN CC(C)CCNc1ccc(C#N)c(Cl)c1 ZINC000037393325 166867074 /nfs/dbraw/zinc/86/70/74/166867074.db2.gz CYJDCJUJQDLKDA-UHFFFAOYSA-N 0 0 222.719 3.670 50 30 BHEARN N#Cc1ccc(NC2CCCC2)cc1Cl ZINC000037393359 181119449 /nfs/dbraw/zinc/11/94/49/181119449.db2.gz QXBRWIFNKSMIGK-UHFFFAOYSA-N 0 0 220.703 3.566 50 30 BHEARN c1ccc(N=NCc2ccc3ccccc3c2)nc1 ZINC000037431976 383972842 /nfs/dbraw/zinc/97/28/42/383972842.db2.gz GWRISJQXKUZLKK-PDGQHHTCSA-N 0 0 247.301 3.681 50 30 BHEARN CC(C)(C#N)c1c(Cl)cccc1Cl ZINC000037934385 343362012 /nfs/dbraw/zinc/36/20/12/343362012.db2.gz YSAGSPMKRVAARL-UHFFFAOYSA-N 0 0 214.095 3.795 50 30 BHEARN CC(C)(C#N)c1cccc(C(F)(F)F)c1 ZINC000037934414 518507959 /nfs/dbraw/zinc/50/79/59/518507959.db2.gz QFRVMNGNTXGJKL-UHFFFAOYSA-N 0 0 213.202 3.507 50 30 BHEARN CC(C)(C#N)c1ccc(Cl)c(Cl)c1 ZINC000037934436 712789395 /nfs/dbraw/zinc/78/93/95/712789395.db2.gz YRQZPEHIUCAMMP-UHFFFAOYSA-N 0 0 214.095 3.795 50 30 BHEARN C[C@H](S)c1ccc(Br)s1 ZINC000038002174 177025793 /nfs/dbraw/zinc/02/57/93/177025793.db2.gz PXPHHALXBOYPAM-BYPYZUCNSA-N 0 0 223.160 3.501 50 30 BHEARN C[C@@H](S)c1ccc(Br)s1 ZINC000038002175 176007154 /nfs/dbraw/zinc/00/71/54/176007154.db2.gz PXPHHALXBOYPAM-SCSAIBSYSA-N 0 0 223.160 3.501 50 30 BHEARN O=C(/C=C/c1ccccc1)c1ccccc1 ZINC000038139289 384076128 /nfs/dbraw/zinc/07/61/28/384076128.db2.gz DQFBYFPFKXHELB-VAWYXSNFSA-N 0 0 208.260 3.583 50 30 in-man,metabolite BHEARN O=C1c2ccccc2CC/C1=C/c1ccsc1 ZINC000038156247 350308295 /nfs/dbraw/zinc/30/82/95/350308295.db2.gz JCQSAWCIZPUUBS-LCYFTJDESA-N 0 0 240.327 3.961 50 30 BHEARN Cc1ccc(Cl)cc1NC1=CC(=O)CCC1 ZINC000038237127 187262517 /nfs/dbraw/zinc/26/25/17/187262517.db2.gz RVZSMRGQORLIBN-UHFFFAOYSA-N 0 0 235.714 3.697 50 30 BHEARN CC(C)(C#N)Cc1cccc(Br)c1 ZINC000038237265 518507406 /nfs/dbraw/zinc/50/74/06/518507406.db2.gz CXDWYUIJXIRXKO-UHFFFAOYSA-N 0 0 238.128 3.541 50 30 BHEARN CCCC/N=C/c1c(F)cccc1Cl ZINC000038293457 343373749 /nfs/dbraw/zinc/37/37/49/343373749.db2.gz GHSRWLBYKQPZRL-RIYZIHGNSA-N 0 0 213.683 3.698 50 30 BHEARN C=C1CN(C(c2ccccc2)c2ccccc2)C1 ZINC000038302584 188177437 /nfs/dbraw/zinc/17/74/37/188177437.db2.gz KHPQTAVKWSGAOL-UHFFFAOYSA-N 0 0 235.330 3.648 50 30 BHEARN N#Cc1sc(-c2cccc(Cl)c2)cc1N ZINC000038342457 181177324 /nfs/dbraw/zinc/17/73/24/181177324.db2.gz YHLOZINVDBBNST-UHFFFAOYSA-N 0 0 234.711 3.522 50 30 BHEARN C=CC[C@H](O)c1ccc(Cl)c(Cl)c1 ZINC000038587078 385667969 /nfs/dbraw/zinc/66/79/69/385667969.db2.gz OKECYPLFPZDELH-JTQLQIEISA-N 0 0 217.095 3.603 50 30 BHEARN C=CC[C@@H](O)c1ccc(Cl)c(Cl)c1 ZINC000038587081 348705762 /nfs/dbraw/zinc/70/57/62/348705762.db2.gz OKECYPLFPZDELH-SNVBAGLBSA-N 0 0 217.095 3.603 50 30 BHEARN N#CCCc1cccc(OCc2ccccc2)c1 ZINC000038868697 187262713 /nfs/dbraw/zinc/26/27/13/187262713.db2.gz LXZQPQJROUIRJF-UHFFFAOYSA-N 0 0 237.302 3.722 50 30 BHEARN N#Cc1c(F)cccc1Sc1ccccc1 ZINC000038953350 181076873 /nfs/dbraw/zinc/07/68/73/181076873.db2.gz RKCCNSBWSXDGIE-UHFFFAOYSA-N 0 0 229.279 3.849 50 30 BHEARN CSC(=CC(=O)c1ccc(C)cc1)SC ZINC000038977117 384099110 /nfs/dbraw/zinc/09/91/10/384099110.db2.gz JLYUNJQMQAOOEE-UHFFFAOYSA-N 0 0 238.377 3.745 50 30 BHEARN N#Cc1cc(-c2ccccc2)nc2ccccc12 ZINC000039207130 346225439 /nfs/dbraw/zinc/22/54/39/346225439.db2.gz RQCAKHSBRZRGHQ-UHFFFAOYSA-N 0 0 230.270 3.773 50 30 BHEARN CSC(=CC(=O)c1ccccc1C)SC ZINC000039209330 384109194 /nfs/dbraw/zinc/10/91/94/384109194.db2.gz NAJBKHJRXPYTCV-UHFFFAOYSA-N 0 0 238.377 3.745 50 30 BHEARN N#Cc1ccc2c(ccc3ccccc32)c1 ZINC000039236713 188110298 /nfs/dbraw/zinc/11/02/98/188110298.db2.gz JPNFMNRDEZPDJH-UHFFFAOYSA-N 0 0 203.244 3.865 50 30 BHEARN O=C(/C=C\c1cccc(F)c1)c1cccs1 ZINC000039237800 384909744 /nfs/dbraw/zinc/90/97/44/384909744.db2.gz YVXGQZUHJFKVBQ-SREVYHEPSA-N 0 0 232.279 3.783 50 30 BHEARN CC(C)=CC(=O)/C=C/c1ccc(C)cc1 ZINC000039259895 190983457 /nfs/dbraw/zinc/98/34/57/190983457.db2.gz UKXBXZZLVDWYEN-CMDGGOBGSA-N 0 0 200.281 3.544 50 30 BHEARN CC1CCN([C@@H](C#N)c2ccc(Cl)cc2)CC1 ZINC000039859808 168186300 /nfs/dbraw/zinc/18/63/00/168186300.db2.gz MKJSBMPYWKWNQK-AWEZNQCLSA-N 0 0 248.757 3.637 50 30 BHEARN CC1CCN([C@H](C#N)c2ccc(Cl)cc2)CC1 ZINC000039859809 168187072 /nfs/dbraw/zinc/18/70/72/168187072.db2.gz MKJSBMPYWKWNQK-CQSZACIVSA-N 0 0 248.757 3.637 50 30 BHEARN Cc1ccc(/C=C2\Oc3ccccc3C2=O)cc1 ZINC000039959502 178355434 /nfs/dbraw/zinc/35/54/34/178355434.db2.gz GMCTULLKJXDQBT-GDNBJRDFSA-N 0 0 236.270 3.611 50 30 BHEARN Cc1ccc2c(c1)O/C(=C/c1ccccc1)C2=O ZINC000039959523 356370292 /nfs/dbraw/zinc/37/02/92/356370292.db2.gz RXNRDMZVQDXENM-XNTDXEJSSA-N 0 0 236.270 3.611 50 30 BHEARN N#CCSc1c(Cl)cccc1Cl ZINC000039978316 388411181 /nfs/dbraw/zinc/41/11/81/388411181.db2.gz NPNSWBLNZITCRB-UHFFFAOYSA-N 0 0 218.108 3.609 50 30 BHEARN C[C@@H](C#N)SC1=Nc2ccccc2CS1 ZINC000039987646 373081270 /nfs/dbraw/zinc/08/12/70/373081270.db2.gz BRKGZDXCZCUKPW-QMMMGPOBSA-N 0 0 234.349 3.566 50 30 BHEARN C[C@H](C#N)SC1=Nc2ccccc2CS1 ZINC000039987647 176556219 /nfs/dbraw/zinc/55/62/19/176556219.db2.gz BRKGZDXCZCUKPW-MRVPVSSYSA-N 0 0 234.349 3.566 50 30 BHEARN Cc1nc(S[C@@H](C)C#N)n(C2CCCC2)c1C ZINC000040463018 538971190 /nfs/dbraw/zinc/97/11/90/538971190.db2.gz VKJWSOLVCGMISY-VIFPVBQESA-N 0 0 249.383 3.619 50 30 BHEARN Cc1nc(S[C@H](C)C#N)n(C2CCCC2)c1C ZINC000040463021 538971336 /nfs/dbraw/zinc/97/13/36/538971336.db2.gz VKJWSOLVCGMISY-SECBINFHSA-N 0 0 249.383 3.619 50 30 BHEARN C[C@@H](C#N)SC12CC3CC(CC(C3)C1)C2 ZINC000040467395 538971449 /nfs/dbraw/zinc/97/14/49/538971449.db2.gz JJCFNZONEZUUGK-TWJXAIAZSA-N 0 0 221.369 3.600 50 30 BHEARN C[C@H](C#N)SC12CC3CC(CC(C3)C1)C2 ZINC000040467397 538971138 /nfs/dbraw/zinc/97/11/38/538971138.db2.gz JJCFNZONEZUUGK-HIVKSXORSA-N 0 0 221.369 3.600 50 30 BHEARN Cc1ccc(NC2=CC(=O)CCC2)cc1Cl ZINC000040488494 343405193 /nfs/dbraw/zinc/40/51/93/343405193.db2.gz XLQRSLVBMZJSKQ-UHFFFAOYSA-N 0 0 235.714 3.697 50 30 BHEARN N#Cc1cccc(C(=O)/C=C/c2ccsc2)c1 ZINC000040549638 181134931 /nfs/dbraw/zinc/13/49/31/181134931.db2.gz MCLXLGZTSPWSFY-SNAWJCMRSA-N 0 0 239.299 3.516 50 30 BHEARN N#Cc1cc2ccc(Br)cc2s1 ZINC000040566684 181094029 /nfs/dbraw/zinc/09/40/29/181094029.db2.gz FTEMXAFPAPECGA-UHFFFAOYSA-N 0 0 238.109 3.535 50 30 BHEARN N#Cc1ccc(Nc2ccnc3ccccc32)cc1 ZINC000041055578 388431181 /nfs/dbraw/zinc/43/11/81/388431181.db2.gz CJBONXLCGWOZKU-UHFFFAOYSA-N 0 0 245.285 3.850 50 30 BHEARN N#C[C@H](Cc1ccccc1)c1ccccc1F ZINC000041195193 181064089 /nfs/dbraw/zinc/06/40/89/181064089.db2.gz TYRGUPVRDHNANS-ZDUSSCGKSA-N 0 0 225.266 3.676 50 30 BHEARN N#C[C@@H](Cc1ccccc1)c1ccccc1F ZINC000041195196 181056057 /nfs/dbraw/zinc/05/60/57/181056057.db2.gz TYRGUPVRDHNANS-CYBMUJFWSA-N 0 0 225.266 3.676 50 30 BHEARN COc1cccc(C[C@@H](C#N)c2ccccc2)c1 ZINC000041278674 175270861 /nfs/dbraw/zinc/27/08/61/175270861.db2.gz ILYACBSUYYVMCA-HNNXBMFYSA-N 0 0 237.302 3.545 50 30 BHEARN COc1cccc(C[C@H](C#N)c2ccccc2)c1 ZINC000041278676 175271652 /nfs/dbraw/zinc/27/16/52/175271652.db2.gz ILYACBSUYYVMCA-OAHLLOKOSA-N 0 0 237.302 3.545 50 30 BHEARN COc1cccc([C@H](C#N)Cc2ccccc2)c1 ZINC000041278681 175291409 /nfs/dbraw/zinc/29/14/09/175291409.db2.gz YCGOJDMTPSVVPM-HNNXBMFYSA-N 0 0 237.302 3.545 50 30 BHEARN COc1cccc([C@@H](C#N)Cc2ccccc2)c1 ZINC000041278683 175285674 /nfs/dbraw/zinc/28/56/74/175285674.db2.gz YCGOJDMTPSVVPM-OAHLLOKOSA-N 0 0 237.302 3.545 50 30 BHEARN Cc1cc(CC#N)c(C)n1-c1cc(C)cc(C)c1 ZINC000041280586 387151975 /nfs/dbraw/zinc/15/19/75/387151975.db2.gz DOYKUUHPBUSIAG-UHFFFAOYSA-N 0 0 238.334 3.777 50 30 BHEARN Cc1ccc(Cn2cc(C#N)c3ccccc32)cc1 ZINC000041297551 374129611 /nfs/dbraw/zinc/12/96/11/374129611.db2.gz NQQUKEPGPUZCBQ-UHFFFAOYSA-N 0 0 246.313 3.870 50 30 BHEARN C#CCOc1c(Cl)cc(Cl)cc1Cl ZINC000042011985 187354648 /nfs/dbraw/zinc/35/46/48/187354648.db2.gz RVLNRTBFVIOGDO-UHFFFAOYSA-N 0 0 235.497 3.659 50 30 BHEARN C=C(Br)Cc1sccc1C ZINC000042750119 352628541 /nfs/dbraw/zinc/62/85/41/352628541.db2.gz MMWYLTOECROTFA-UHFFFAOYSA-N 0 0 217.131 3.508 50 30 BHEARN C=C(Br)CCc1ccc(Cl)nc1 ZINC000042750125 352628750 /nfs/dbraw/zinc/62/87/50/352628750.db2.gz XQIGAKUAOZFEQH-UHFFFAOYSA-N 0 0 246.535 3.576 50 30 BHEARN C=CC[C@]1(O)CCCCCCCCCCC1=O ZINC000043198577 323236309 /nfs/dbraw/zinc/23/63/09/323236309.db2.gz ZMOJHNJAOKIKKN-HNNXBMFYSA-N 0 0 238.371 3.777 50 30 BHEARN C=CC[C@@]1(O)CCCCCCCCCCC1=O ZINC000043198578 323236439 /nfs/dbraw/zinc/23/64/39/323236439.db2.gz ZMOJHNJAOKIKKN-OAHLLOKOSA-N 0 0 238.371 3.777 50 30 BHEARN C=CCCC[C@](C)(C(C)=O)c1ccccc1 ZINC000043198649 323236875 /nfs/dbraw/zinc/23/68/75/323236875.db2.gz KHVVHDJGJACGPB-OAHLLOKOSA-N 0 0 216.324 3.890 50 30 BHEARN C=CCCC[C@@](C)(C(C)=O)c1ccccc1 ZINC000043198650 323236722 /nfs/dbraw/zinc/23/67/22/323236722.db2.gz KHVVHDJGJACGPB-HNNXBMFYSA-N 0 0 216.324 3.890 50 30 BHEARN C=C[C@H](CCC(=C)C)[C@@H](C(=O)OC)C(C)C ZINC000043198916 323236830 /nfs/dbraw/zinc/23/68/30/323236830.db2.gz HQVGIOAYBCXMJM-OLZOCXBDSA-N 0 0 224.344 3.590 50 30 BHEARN C=C[C@H](CCC(=C)C)[C@H](C(=O)OC)C(C)C ZINC000043198917 323236796 /nfs/dbraw/zinc/23/67/96/323236796.db2.gz HQVGIOAYBCXMJM-CHWSQXEVSA-N 0 0 224.344 3.590 50 30 BHEARN C=C[C@@H](CCC(=C)C)[C@@H](C(=O)OC)C(C)C ZINC000043198918 323236695 /nfs/dbraw/zinc/23/66/95/323236695.db2.gz HQVGIOAYBCXMJM-STQMWFEESA-N 0 0 224.344 3.590 50 30 BHEARN C=C[C@@H](CCC(=C)C)[C@H](C(=O)OC)C(C)C ZINC000043198919 323236878 /nfs/dbraw/zinc/23/68/78/323236878.db2.gz HQVGIOAYBCXMJM-QWHCGFSZSA-N 0 0 224.344 3.590 50 30 BHEARN C=C(C)CCCOCc1ccc(OC)cc1 ZINC000043199224 262790137 /nfs/dbraw/zinc/79/01/37/262790137.db2.gz JRUJWGOAZNEUAR-UHFFFAOYSA-N 0 0 220.312 3.568 50 30 BHEARN C=C(Br)Cc1ccccc1SC ZINC000043208733 188216745 /nfs/dbraw/zinc/21/67/45/188216745.db2.gz SVPBQPZBFCITTA-UHFFFAOYSA-N 0 0 243.169 3.860 50 30 BHEARN C=C(Cl)CCc1ccccc1OCC ZINC000043208745 188216535 /nfs/dbraw/zinc/21/65/35/188216535.db2.gz YQGWHTFGYDUKAM-UHFFFAOYSA-N 0 0 210.704 3.770 50 30 BHEARN C=C(Cl)CCc1ccc(OCC)cc1 ZINC000043208748 219889380 /nfs/dbraw/zinc/88/93/80/219889380.db2.gz NSDYWTLUGZCIRF-UHFFFAOYSA-N 0 0 210.704 3.770 50 30 BHEARN C=C(C)Cc1ccc(O[C@@H]2CCCCO2)cc1 ZINC000043208757 188216553 /nfs/dbraw/zinc/21/65/53/188216553.db2.gz LCSHSLYLNYQZRO-OAHLLOKOSA-N 0 0 232.323 3.711 50 30 BHEARN C=C(C)Cc1ccc(O[C@H]2CCCCO2)cc1 ZINC000043208758 188217198 /nfs/dbraw/zinc/21/71/98/188217198.db2.gz LCSHSLYLNYQZRO-HNNXBMFYSA-N 0 0 232.323 3.711 50 30 BHEARN C=C(Br)Cc1ccccc1OCC ZINC000043208768 352630430 /nfs/dbraw/zinc/63/04/30/352630430.db2.gz WLEXZSNWFNYNRO-UHFFFAOYSA-N 0 0 241.128 3.536 50 30 BHEARN C=C(Br)Cc1ccc(OCC)cc1 ZINC000043208772 188216421 /nfs/dbraw/zinc/21/64/21/188216421.db2.gz JOYGEPUYMVWZAW-UHFFFAOYSA-N 0 0 241.128 3.536 50 30 BHEARN C=C(Cl)Cc1cc(C)c(OC)c(C)c1 ZINC000043208813 187702908 /nfs/dbraw/zinc/70/29/08/187702908.db2.gz WAYGDFJLRGQPEQ-UHFFFAOYSA-N 0 0 210.704 3.607 50 30 BHEARN C=CCCc1cc(Br)ccc1OC ZINC000043209523 166305588 /nfs/dbraw/zinc/30/55/88/166305588.db2.gz XYTXBEDEXWYZKF-UHFFFAOYSA-N 0 0 241.128 3.576 50 30 BHEARN C=C(Cl)Cc1cc(Cl)ccc1OC ZINC000043209527 386694722 /nfs/dbraw/zinc/69/47/22/386694722.db2.gz WSYULSCOZZHGEM-UHFFFAOYSA-N 0 0 217.095 3.644 50 30 BHEARN C=C(Br)Cc1ccc(Cl)s1 ZINC000043209538 219889584 /nfs/dbraw/zinc/88/95/84/219889584.db2.gz DTSQSWRCZOJTMU-UHFFFAOYSA-N 0 0 237.549 3.853 50 30 BHEARN C=C(Cl)Cc1sccc1Br ZINC000043209540 386695990 /nfs/dbraw/zinc/69/59/90/386695990.db2.gz SOEGXMFOEFYVFN-UHFFFAOYSA-N 0 0 237.549 3.806 50 30 BHEARN C=C(C)Cc1sccc1Br ZINC000043209542 187354698 /nfs/dbraw/zinc/35/46/98/187354698.db2.gz IFQJGQIJOAXEJZ-UHFFFAOYSA-N 0 0 217.131 3.629 50 30 BHEARN C=C(Cl)Cc1ccc(Br)s1 ZINC000043209543 219889297 /nfs/dbraw/zinc/88/92/97/219889297.db2.gz GHQNTNDDGWOMDP-UHFFFAOYSA-N 0 0 237.549 3.806 50 30 BHEARN C=C(C)Cc1ccc(Br)s1 ZINC000043209545 188042687 /nfs/dbraw/zinc/04/26/87/188042687.db2.gz AYMFKNDKZORRKD-UHFFFAOYSA-N 0 0 217.131 3.629 50 30 BHEARN N#CCCCCCC[C@@H]1CCCC(=O)C1 ZINC000043210759 187605801 /nfs/dbraw/zinc/60/58/01/187605801.db2.gz OJNNVKYEGQPMFK-GFCCVEGCSA-N 0 0 207.317 3.610 50 30 BHEARN COc1ccccc1C(=O)CCCCCCC#N ZINC000043212783 133464501 /nfs/dbraw/zinc/46/45/01/133464501.db2.gz CQVDKTGVVVRJIR-UHFFFAOYSA-N 0 0 245.322 3.742 50 30 BHEARN COc1cccc(C(=O)CCCCCCC#N)c1 ZINC000043212789 175242079 /nfs/dbraw/zinc/24/20/79/175242079.db2.gz KSBCGXAAGQSOLR-UHFFFAOYSA-N 0 0 245.322 3.742 50 30 BHEARN COc1ccc(C(=O)CCCCCCC#N)cc1 ZINC000043212795 384264098 /nfs/dbraw/zinc/26/40/98/384264098.db2.gz WXKFVZAMKFUICT-UHFFFAOYSA-N 0 0 245.322 3.742 50 30 BHEARN N#CC[C@@]12CC=CC[C@]1(CC#N)CCCC2 ZINC000043761646 181047146 /nfs/dbraw/zinc/04/71/46/181047146.db2.gz HDQITUBGSCEZFB-OKILXGFUSA-N 0 0 214.312 3.711 50 30 BHEARN C#CCC[C@H]1CC(=O)C(C)(C)C[C@@H]1C(C)C ZINC000043762090 166151407 /nfs/dbraw/zinc/15/14/07/166151407.db2.gz ICSVSCCOCWRDPQ-QWHCGFSZSA-N 0 0 220.356 3.677 50 30 BHEARN C#CCC[C@@H]1CC(=O)C(C)(C)C[C@@H]1C(C)C ZINC000043762091 166152873 /nfs/dbraw/zinc/15/28/73/166152873.db2.gz ICSVSCCOCWRDPQ-CHWSQXEVSA-N 0 0 220.356 3.677 50 30 BHEARN C=CC[C@@]1(O)CCCC[C@@H]1c1ccccc1 ZINC000043762877 187529318 /nfs/dbraw/zinc/52/93/18/187529318.db2.gz ZAXNZGYWNMVGKV-HUUCEWRRSA-N 0 0 216.324 3.651 50 30 BHEARN C=C[C@@]1(C)CC[C@H](Sc2ccccc2)O1 ZINC000043762954 387274502 /nfs/dbraw/zinc/27/45/02/387274502.db2.gz WXPGGWPJPSHGNY-STQMWFEESA-N 0 0 220.337 3.860 50 30 BHEARN C=C[C@@]1(C)CC[C@@H](Sc2ccccc2)O1 ZINC000043762955 262790077 /nfs/dbraw/zinc/79/00/77/262790077.db2.gz WXPGGWPJPSHGNY-OLZOCXBDSA-N 0 0 220.337 3.860 50 30 BHEARN Clc1ccccc1[C@@]12CCCCC[C@@H]1O2 ZINC000044125495 344535790 /nfs/dbraw/zinc/53/57/90/344535790.db2.gz FEDMFSBPKMMCMG-STQMWFEESA-N 0 0 222.715 3.898 50 30 BHEARN Clc1ccccc1[C@]12CCCCC[C@@H]1O2 ZINC000044125499 344535999 /nfs/dbraw/zinc/53/59/99/344535999.db2.gz FEDMFSBPKMMCMG-QWHCGFSZSA-N 0 0 222.715 3.898 50 30 BHEARN Clc1ccccc1[C@@]12CCCCC[C@H]1O2 ZINC000044125503 180596435 /nfs/dbraw/zinc/59/64/35/180596435.db2.gz FEDMFSBPKMMCMG-OLZOCXBDSA-N 0 0 222.715 3.898 50 30 BHEARN Clc1ccccc1[C@]12CCCCC[C@H]1O2 ZINC000044125507 344535903 /nfs/dbraw/zinc/53/59/03/344535903.db2.gz FEDMFSBPKMMCMG-CHWSQXEVSA-N 0 0 222.715 3.898 50 30 BHEARN CCC[C@](CCC#N)(C(C)=O)c1ccccc1 ZINC000044125631 343492809 /nfs/dbraw/zinc/49/28/09/343492809.db2.gz PJHGQNRUQWDSID-HNNXBMFYSA-N 0 0 229.323 3.617 50 30 BHEARN CCC[C@@](CCC#N)(C(C)=O)c1ccccc1 ZINC000044125635 384313685 /nfs/dbraw/zinc/31/36/85/384313685.db2.gz PJHGQNRUQWDSID-OAHLLOKOSA-N 0 0 229.323 3.617 50 30 BHEARN O=C[C@H](CCc1ccccc1)c1ccccc1 ZINC000044125639 182856432 /nfs/dbraw/zinc/85/64/32/182856432.db2.gz CJAPHIYIVRWHRB-INIZCTEOSA-N 0 0 224.303 3.602 50 30 BHEARN O=C[C@@H](CCc1ccccc1)c1ccccc1 ZINC000044125643 384312869 /nfs/dbraw/zinc/31/28/69/384312869.db2.gz CJAPHIYIVRWHRB-MRXNPFEDSA-N 0 0 224.303 3.602 50 30 BHEARN N#CCc1cc(Cl)cc(Cl)c1Cl ZINC000044368348 181048193 /nfs/dbraw/zinc/04/81/93/181048193.db2.gz MVGPEGIFSAFHOU-UHFFFAOYSA-N 0 0 220.486 3.713 50 30 BHEARN N#Cc1cccc(-c2ccc(C(F)(F)F)cn2)c1 ZINC000044676062 411139203 /nfs/dbraw/zinc/13/92/03/411139203.db2.gz ZQAKPDCLWPRYFI-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN CCc1cccc(/N=C\c2ccccc2O)c1 ZINC000044835665 411141484 /nfs/dbraw/zinc/14/14/84/411141484.db2.gz SOSSBDAIHZWKTQ-WJDWOHSUSA-N 0 0 225.291 3.705 50 30 BHEARN Oc1ccccc1/C=N\c1cc(F)ccc1Cl ZINC000044835728 411141500 /nfs/dbraw/zinc/14/15/00/411141500.db2.gz JKSLSGYMRMRDMT-PXNMLYILSA-N 0 0 249.672 3.935 50 30 BHEARN Cc1cc(/N=C\c2ccccc2O)ccc1F ZINC000044835739 411141489 /nfs/dbraw/zinc/14/14/89/411141489.db2.gz SJLQVWCRYZASLY-SXGWCWSVSA-N 0 0 229.254 3.590 50 30 BHEARN Cc1c(F)cccc1/N=C/c1ccccc1O ZINC000044835764 343516308 /nfs/dbraw/zinc/51/63/08/343516308.db2.gz BIXAPIVTMCSIRQ-CXUHLZMHSA-N 0 0 229.254 3.590 50 30 BHEARN CCOc1cccc(/C=N/c2ccccc2)c1O ZINC000044835951 170572663 /nfs/dbraw/zinc/57/26/63/170572663.db2.gz AOOSXBMSPLPVBE-LFIBNONCSA-N 0 0 241.290 3.542 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2cccs2)o1 ZINC000044874117 178369325 /nfs/dbraw/zinc/36/93/25/178369325.db2.gz QPXDKTVOMRXGRK-AATRIKPKSA-N 0 0 218.277 3.546 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccsc2)o1 ZINC000044874122 409869915 /nfs/dbraw/zinc/86/99/15/409869915.db2.gz NSBJSAKJDXUGPW-ONEGZZNKSA-N 0 0 218.277 3.546 50 30 BHEARN N#Cc1cccc(C(=O)/C=C/c2cccs2)c1 ZINC000044966741 634475866 /nfs/dbraw/zinc/47/58/66/634475866.db2.gz IQKOTBXQWBOWPI-VOTSOKGWSA-N 0 0 239.299 3.516 50 30 BHEARN C=C(Cl)CCCc1cccc(OC)c1 ZINC000045028328 187354415 /nfs/dbraw/zinc/35/44/15/187354415.db2.gz BWEZKVQFLRGYIL-UHFFFAOYSA-N 0 0 210.704 3.770 50 30 BHEARN C=C(Cl)CCCc1ccc(OC)cc1 ZINC000045028330 386737477 /nfs/dbraw/zinc/73/74/77/386737477.db2.gz MZCDYMDBQFXACG-UHFFFAOYSA-N 0 0 210.704 3.770 50 30 BHEARN C1CC12CCC13CCC4(CC4)C21[C@]1(CO1)CC3 ZINC000045071331 188043744 /nfs/dbraw/zinc/04/37/44/188043744.db2.gz UZLWLGGXCVQIGW-HWOWSKLDSA-N 0 0 230.351 3.670 50 30 BHEARN C1CC12CCC13CCC4(CC4)C21[C@@]1(CO1)CC3 ZINC000045071333 187529657 /nfs/dbraw/zinc/52/96/57/187529657.db2.gz UZLWLGGXCVQIGW-PCKAHOCUSA-N 0 0 230.351 3.670 50 30 BHEARN C=C[C@@]12CC[C@@H](C1)C(C)(C)[C@@]2(O)C1=CCCC1 ZINC000045071994 387276384 /nfs/dbraw/zinc/27/63/84/387276384.db2.gz GPXKYPSSEWHTSX-IMJJTQAJSA-N 0 0 232.367 3.840 50 30 BHEARN C=CCCC1(CCC=C)CCC2(C1)OCCO2 ZINC000045072104 387275417 /nfs/dbraw/zinc/27/54/17/387275417.db2.gz SEMNMBTWGQAVQM-UHFFFAOYSA-N 0 0 236.355 3.832 50 30 BHEARN C=CCCCC[C@](C)(C=O)c1ccccc1 ZINC000045074592 387276248 /nfs/dbraw/zinc/27/62/48/387276248.db2.gz JKMURIPLASZGJP-OAHLLOKOSA-N 0 0 216.324 3.890 50 30 BHEARN C=CCCCC[C@@](C)(C=O)c1ccccc1 ZINC000045074593 387275772 /nfs/dbraw/zinc/27/57/72/387275772.db2.gz JKMURIPLASZGJP-HNNXBMFYSA-N 0 0 216.324 3.890 50 30 BHEARN C=CCCCC[C@](C)(CO)c1ccccc1 ZINC000045074596 387276304 /nfs/dbraw/zinc/27/63/04/387276304.db2.gz LSDFSHNWAYNLRF-OAHLLOKOSA-N 0 0 218.340 3.683 50 30 BHEARN C=CCCCC[C@@](C)(CO)c1ccccc1 ZINC000045074597 262790468 /nfs/dbraw/zinc/79/04/68/262790468.db2.gz LSDFSHNWAYNLRF-HNNXBMFYSA-N 0 0 218.340 3.683 50 30 BHEARN C=CCCCC[C@@](C)(C(=O)OC)c1ccccc1 ZINC000045074598 387275451 /nfs/dbraw/zinc/27/54/51/387275451.db2.gz FHDPTBWTDDMOBY-MRXNPFEDSA-N 0 0 246.350 3.864 50 30 BHEARN C=CCCCC[C@](C)(C(=O)OC)c1ccccc1 ZINC000045074599 262790428 /nfs/dbraw/zinc/79/04/28/262790428.db2.gz FHDPTBWTDDMOBY-INIZCTEOSA-N 0 0 246.350 3.864 50 30 BHEARN N#Cc1ccc(-c2cccc(F)c2)cc1F ZINC000047204180 181094861 /nfs/dbraw/zinc/09/48/61/181094861.db2.gz KYACUYUBQSBPPB-UHFFFAOYSA-N 0 0 215.202 3.503 50 30 BHEARN N#Cc1ccc(-c2ccc(F)cc2)cc1F ZINC000047204181 181094767 /nfs/dbraw/zinc/09/47/67/181094767.db2.gz AJEUFKVNYRMLPU-UHFFFAOYSA-N 0 0 215.202 3.503 50 30 BHEARN N#Cc1ncc(C(F)(F)F)cc1-c1ccccc1 ZINC000047207463 181170828 /nfs/dbraw/zinc/17/08/28/181170828.db2.gz CRUCVCPIBGRLKX-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN N#Cc1nc(C(F)(F)F)ccc1-c1ccccc1 ZINC000047207465 355366425 /nfs/dbraw/zinc/36/64/25/355366425.db2.gz CSRWYZQCKONPDA-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN N#Cc1ncc(-c2ccccc2)cc1C(F)(F)F ZINC000047207467 355366197 /nfs/dbraw/zinc/36/61/97/355366197.db2.gz REPDXANCXRILJV-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN N#Cc1ccc(C(F)(F)F)nc1-c1ccccc1 ZINC000047207469 187269420 /nfs/dbraw/zinc/26/94/20/187269420.db2.gz NCBJGTZOLLOWNU-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN CC#CCCCCCCCC(=O)NC1CCCC1 ZINC000048534357 368378758 /nfs/dbraw/zinc/37/87/58/368378758.db2.gz VOUUGMJLHOSKLS-UHFFFAOYSA-N 0 0 249.398 3.799 50 30 BHEARN N#CC1(c2cc(F)cc(F)c2)CCCCC1 ZINC000049350908 134631880 /nfs/dbraw/zinc/63/18/80/134631880.db2.gz BUUMISNTHVOWCN-UHFFFAOYSA-N 0 0 221.250 3.690 50 30 BHEARN Cc1cc(C)cc(-c2cccc(C#N)c2)c1 ZINC000049813986 387060294 /nfs/dbraw/zinc/06/02/94/387060294.db2.gz QBYQOHMDGQMIQB-UHFFFAOYSA-N 0 0 207.276 3.842 50 30 BHEARN N#Cc1cccc(-c2cc(F)cc(F)c2)c1 ZINC000049815761 387067882 /nfs/dbraw/zinc/06/78/82/387067882.db2.gz LQGPJBUJWILMAW-UHFFFAOYSA-N 0 0 215.202 3.503 50 30 BHEARN CC(C)C(=O)[C@@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000049831461 384570850 /nfs/dbraw/zinc/57/08/50/384570850.db2.gz CHOHTBUYXXFTDS-AWEZNQCLSA-N 0 0 243.350 3.816 50 30 BHEARN CC(C)C(=O)[C@H](C#N)c1ccc(C(C)(C)C)cc1 ZINC000049831462 384570984 /nfs/dbraw/zinc/57/09/84/384570984.db2.gz CHOHTBUYXXFTDS-CQSZACIVSA-N 0 0 243.350 3.816 50 30 BHEARN Oc1ccccc1/C=N/C1CCCCCC1 ZINC000051315035 183299869 /nfs/dbraw/zinc/29/98/69/183299869.db2.gz KYNHLFPSFFHTER-RVDMUPIBSA-N 0 0 217.312 3.534 50 30 BHEARN Oc1ccccc1/C=N/CCC1=CCCCC1 ZINC000051315037 183300082 /nfs/dbraw/zinc/30/00/82/183300082.db2.gz UQLMSYGTWFBSMS-FOWTUZBSSA-N 0 0 229.323 3.702 50 30 BHEARN O=C1c2ccccc2CCC1=C1SCCS1 ZINC000051329730 385107056 /nfs/dbraw/zinc/10/70/56/385107056.db2.gz MVMQURCCUAZLSB-UHFFFAOYSA-N 0 0 248.372 3.507 50 30 BHEARN O=C(C=C1SCS1)/C=C/c1ccccc1 ZINC000051329880 385114426 /nfs/dbraw/zinc/11/44/26/385114426.db2.gz SOXDZRSELQWJBE-VOTSOKGWSA-N 0 0 234.345 3.548 50 30 BHEARN Cc1ccccc1CNc1ccc(F)c(C#N)c1 ZINC000051635077 179285339 /nfs/dbraw/zinc/28/53/39/179285339.db2.gz JWCIOUUZCHNQLA-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN CCc1c(C#N)oc2ccc(Cl)cc21 ZINC000052068711 387461831 /nfs/dbraw/zinc/46/18/31/387461831.db2.gz GUHWMBFBKAWKAX-UHFFFAOYSA-N 0 0 205.644 3.520 50 30 BHEARN COc1cccc(/C=C/C(=O)c2ccccc2)c1 ZINC000052986896 175240528 /nfs/dbraw/zinc/24/05/28/175240528.db2.gz IWFHVAAFIDSBRL-ZHACJKMWSA-N 0 0 238.286 3.591 50 30 BHEARN Clc1cccnc1N=NC1CCCCCC1 ZINC000054884536 388579444 /nfs/dbraw/zinc/57/94/44/388579444.db2.gz AOHHRCFORQUJDD-UHFFFAOYSA-N 0 0 237.734 3.857 50 30 BHEARN Oc1ccccc1/C=N/Cc1ccccc1Cl ZINC000057411774 183300024 /nfs/dbraw/zinc/30/00/24/183300024.db2.gz SDAYZIWCTFHHKO-MHWRWJLKSA-N 0 0 245.709 3.665 50 30 BHEARN Oc1ccccc1/C=N/Cc1cccc(Cl)c1 ZINC000057411775 183300728 /nfs/dbraw/zinc/30/07/28/183300728.db2.gz DOVFWSZIPVTCSM-MHWRWJLKSA-N 0 0 245.709 3.665 50 30 BHEARN Oc1ccccc1/C=N/Cc1ccc(Cl)cc1 ZINC000057411779 183299934 /nfs/dbraw/zinc/29/99/34/183299934.db2.gz RCBDEWUBTICDBZ-MHWRWJLKSA-N 0 0 245.709 3.665 50 30 BHEARN C[C@H](/N=C/c1ccccc1O)c1ccc(F)cc1 ZINC000057411804 383982213 /nfs/dbraw/zinc/98/22/13/383982213.db2.gz GVUNSIPDYJGCQY-MUOOZZNISA-N 0 0 243.281 3.711 50 30 BHEARN C[C@@H](/N=C/c1ccccc1O)c1ccc(F)cc1 ZINC000057411808 383981334 /nfs/dbraw/zinc/98/13/34/383981334.db2.gz GVUNSIPDYJGCQY-JDAJCMJVSA-N 0 0 243.281 3.711 50 30 BHEARN N#CCCSc1c(Cl)cccc1Cl ZINC000057476017 188126798 /nfs/dbraw/zinc/12/67/98/188126798.db2.gz IWPFKCNBTLFUCO-UHFFFAOYSA-N 0 0 232.135 3.999 50 30 BHEARN Cc1cc(S[C@@H](C)C#N)nc2ccccc12 ZINC000057745562 178218283 /nfs/dbraw/zinc/21/82/83/178218283.db2.gz ITAGFEFEFYXOSU-JTQLQIEISA-N 0 0 228.320 3.547 50 30 BHEARN Cc1cc(S[C@H](C)C#N)nc2ccccc12 ZINC000057745565 178220152 /nfs/dbraw/zinc/22/01/52/178220152.db2.gz ITAGFEFEFYXOSU-SNVBAGLBSA-N 0 0 228.320 3.547 50 30 BHEARN O=C(/C=C\c1cccnc1)c1ccc(Cl)s1 ZINC000057825175 388368639 /nfs/dbraw/zinc/36/86/39/388368639.db2.gz JWRCLZPHNOPORO-ARJAWSKDSA-N 0 0 249.722 3.693 50 30 BHEARN O=C(/C=C/C=C/c1ccccc1)c1cccnc1 ZINC000058367205 385000221 /nfs/dbraw/zinc/00/02/21/385000221.db2.gz QZADRPKABXGFBE-HINBXAKRSA-N 0 0 235.286 3.534 50 30 BHEARN N#Cc1cccc(/C=C/c2nc3ccccc3o2)c1 ZINC000058536678 181134686 /nfs/dbraw/zinc/13/46/86/181134686.db2.gz NOQOTTGJSAAKDQ-CMDGGOBGSA-N 0 0 246.269 3.870 50 30 BHEARN CCCCCCCC(=O)Nc1cccc(N)c1 ZINC000059082161 385039981 /nfs/dbraw/zinc/03/99/81/385039981.db2.gz WNLMUPLRUVFLAD-UHFFFAOYSA-N 0 0 234.343 3.568 50 30 BHEARN CCCCCCCC(=O)Nc1cc(N)ccc1C ZINC000059082169 385040251 /nfs/dbraw/zinc/04/02/51/385040251.db2.gz BMCQPUSMMXBYFY-UHFFFAOYSA-N 0 0 248.370 3.876 50 30 BHEARN CCCCCCCC(=O)Nc1ccc(N)cc1 ZINC000059082172 385040095 /nfs/dbraw/zinc/04/00/95/385040095.db2.gz HNAZVQNBRXUPOJ-UHFFFAOYSA-N 0 0 234.343 3.568 50 30 BHEARN CCCCCCCC(=O)Nc1ccc(N)cc1C ZINC000059082175 385038911 /nfs/dbraw/zinc/03/89/11/385038911.db2.gz REMMZGXCIJOUGS-UHFFFAOYSA-N 0 0 248.370 3.876 50 30 BHEARN CCCCCCCC(=O)Nc1cccc(N)c1C ZINC000059082194 385040258 /nfs/dbraw/zinc/04/02/58/385040258.db2.gz SQQBGQXHTXHVTQ-UHFFFAOYSA-N 0 0 248.370 3.876 50 30 BHEARN CCCCCCCc1ccc(C(C)=O)o1 ZINC000059114943 168659533 /nfs/dbraw/zinc/65/95/33/168659533.db2.gz GIWAUPSOMAQLLW-UHFFFAOYSA-N 0 0 208.301 3.995 50 30 BHEARN CCCCCCCOc1cccc(N)c1 ZINC000059341276 385047695 /nfs/dbraw/zinc/04/76/95/385047695.db2.gz VSFAKKBYARHVMZ-UHFFFAOYSA-N 0 0 207.317 3.618 50 30 BHEARN CCCCCCCn1ncc2ccc(N)cc21 ZINC000059402228 520074568 /nfs/dbraw/zinc/07/45/68/520074568.db2.gz ZELJTAOVPVFMRQ-UHFFFAOYSA-N 0 0 231.343 3.589 50 30 BHEARN C=C(C)c1ccc(F)c(C(F)(F)F)c1 ZINC000059534973 188404347 /nfs/dbraw/zinc/40/43/47/188404347.db2.gz CLCIOWVMAJVXQC-UHFFFAOYSA-N 0 0 204.166 3.878 50 30 BHEARN CCCCCC/C=C/I ZINC000059687303 385053517 /nfs/dbraw/zinc/05/35/17/385053517.db2.gz SJZDDNSUIVLYIN-BQYQJAHWSA-N 0 0 238.112 3.906 50 30 BHEARN CCCCCCCNC(=O)NC1CCCCC1 ZINC000059895088 520053087 /nfs/dbraw/zinc/05/30/87/520053087.db2.gz FTGMRFVJYREUIV-UHFFFAOYSA-N 0 0 240.391 3.589 50 30 BHEARN N#CCC1(Sc2ccccc2N)CCCC1 ZINC000060276681 385075715 /nfs/dbraw/zinc/07/57/15/385075715.db2.gz CRSJBUAODJTMPN-UHFFFAOYSA-N 0 0 232.352 3.587 50 30 BHEARN C[C@H](S)c1ccc(F)c(Br)c1 ZINC000061689599 345829653 /nfs/dbraw/zinc/82/96/53/345829653.db2.gz NXDXUTCFJUQGPD-YFKPBYRVSA-N 0 0 235.121 3.579 50 30 BHEARN C[C@@H](S)c1ccc(F)c(Br)c1 ZINC000061689600 345829544 /nfs/dbraw/zinc/82/95/44/345829544.db2.gz NXDXUTCFJUQGPD-RXMQYKEDSA-N 0 0 235.121 3.579 50 30 BHEARN CCO/C=N/c1ccc(Cl)c(Cl)c1 ZINC000061957988 191000962 /nfs/dbraw/zinc/00/09/62/191000962.db2.gz TYDIEUACUMZKHK-WUXMJOGZSA-N 0 0 218.083 3.690 50 30 BHEARN FC(F)(F)C(F)(c1ccccc1)C(F)(F)F ZINC000063148456 180878190 /nfs/dbraw/zinc/87/81/90/180878190.db2.gz CHPJUEBSVFTIRX-UHFFFAOYSA-N 0 0 246.125 3.976 50 30 BHEARN C=C(Br)Cc1cc(C)cc(C)c1 ZINC000063339334 386559477 /nfs/dbraw/zinc/55/94/77/386559477.db2.gz BWKPJRJSQAVPIA-UHFFFAOYSA-N 0 0 225.129 3.755 50 30 BHEARN C=C(Br)Cc1ccc(CC)cc1 ZINC000063339335 386559025 /nfs/dbraw/zinc/55/90/25/386559025.db2.gz HESDTIBRUAOHSR-UHFFFAOYSA-N 0 0 225.129 3.700 50 30 BHEARN Fc1ccc(C(F)(F)F)c(C(F)(F)F)c1 ZINC000063361018 385224222 /nfs/dbraw/zinc/22/42/22/385224222.db2.gz ITNYISOJCVKBSZ-UHFFFAOYSA-N 0 0 232.098 3.863 50 30 BHEARN C=C(Br)Cc1ccc(F)c(Cl)c1 ZINC000063457940 386563336 /nfs/dbraw/zinc/56/33/36/386563336.db2.gz AZTIRPDPMYMQNM-UHFFFAOYSA-N 0 0 249.510 3.930 50 30 BHEARN C=C(Br)Cc1cc(F)cc(Cl)c1 ZINC000063457941 386564375 /nfs/dbraw/zinc/56/43/75/386564375.db2.gz UXMYCWZWUMAYQY-UHFFFAOYSA-N 0 0 249.510 3.930 50 30 BHEARN C=C(Br)Cc1ccc(Cl)c(F)c1 ZINC000063457942 187536327 /nfs/dbraw/zinc/53/63/27/187536327.db2.gz COBWEXHPBWYOAF-UHFFFAOYSA-N 0 0 249.510 3.930 50 30 BHEARN C=C(Br)Cc1ccc(C)c(F)c1 ZINC000063457949 188223745 /nfs/dbraw/zinc/22/37/45/188223745.db2.gz JMHVIQKIHHCQFU-UHFFFAOYSA-N 0 0 229.092 3.585 50 30 BHEARN C=C(Br)Cc1ccc(F)c(C)c1 ZINC000063457950 219915931 /nfs/dbraw/zinc/91/59/31/219915931.db2.gz CMBIVJQDJVCAMN-UHFFFAOYSA-N 0 0 229.092 3.585 50 30 BHEARN N#Cc1cc(-c2ccc(O)cc2)ccc1Cl ZINC000065340053 181080717 /nfs/dbraw/zinc/08/07/17/181080717.db2.gz PKQRGNDFSFBAKO-UHFFFAOYSA-N 0 0 229.666 3.584 50 30 BHEARN N#Cc1cccc(-c2cc(O)cc(Cl)c2)c1F ZINC000065343240 188129211 /nfs/dbraw/zinc/12/92/11/188129211.db2.gz YNAZOQWGNKHNEE-UHFFFAOYSA-N 0 0 247.656 3.723 50 30 BHEARN N#Cc1cccc(-c2nccc3ccccc32)c1 ZINC000065384684 388676240 /nfs/dbraw/zinc/67/62/40/388676240.db2.gz GMDAZNJTQJHFHQ-UHFFFAOYSA-N 0 0 230.270 3.773 50 30 BHEARN N#Cc1ccccc1-c1cccc2cccnc21 ZINC000065404195 181143958 /nfs/dbraw/zinc/14/39/58/181143958.db2.gz YNJPFDSEFHQWMY-UHFFFAOYSA-N 0 0 230.270 3.773 50 30 BHEARN C#CCn1cnc(-c2ccccc2)c1/C(C)=C/C ZINC000065454270 188051007 /nfs/dbraw/zinc/05/10/07/188051007.db2.gz VQBWCUQEGBTNMY-WLRTZDKTSA-N 0 0 236.318 3.607 50 30 BHEARN N#Cc1cccc(-c2cccc3cnccc32)c1 ZINC000065498217 181133814 /nfs/dbraw/zinc/13/38/14/181133814.db2.gz DCXDIWMFYWFPAI-UHFFFAOYSA-N 0 0 230.270 3.773 50 30 BHEARN N#Cc1cccc(/C=C/C(=O)c2ccsc2)c1 ZINC000065589686 181134083 /nfs/dbraw/zinc/13/40/83/181134083.db2.gz YHTAFAPALDCBMG-SNAWJCMRSA-N 0 0 239.299 3.516 50 30 BHEARN Fc1cc(CC(F)(F)F)cc(C(F)(F)F)c1 ZINC000066324185 180947851 /nfs/dbraw/zinc/94/78/51/180947851.db2.gz MVRJPGOPPCOTCP-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN N#Cc1cc2c(cccc2Br)s1 ZINC000066324197 181093311 /nfs/dbraw/zinc/09/33/11/181093311.db2.gz HPAHLXFGKIUPEF-UHFFFAOYSA-N 0 0 238.109 3.535 50 30 BHEARN CC(=O)C1=C(C)[C@@H]2C=C(C(F)(F)F)C=C2C=C1 ZINC000066324826 343865010 /nfs/dbraw/zinc/86/50/10/343865010.db2.gz UTRAMXSRECJXJP-LBPRGKRZSA-N 0 0 240.224 3.507 50 30 BHEARN CC(=O)C1=C(C)[C@H]2C=C(C(F)(F)F)C=C2C=C1 ZINC000066324827 383857655 /nfs/dbraw/zinc/85/76/55/383857655.db2.gz UTRAMXSRECJXJP-GFCCVEGCSA-N 0 0 240.224 3.507 50 30 BHEARN CC(C)Cc1ccc(Br)cc1C#N ZINC000066325904 370567637 /nfs/dbraw/zinc/56/76/37/370567637.db2.gz LNXBMWBKHDYMAY-UHFFFAOYSA-N 0 0 238.128 3.519 50 30 BHEARN Fc1cccc(C(F)(F)F)c1C(F)(F)F ZINC000066329404 180995531 /nfs/dbraw/zinc/99/55/31/180995531.db2.gz CDXIPPDZGNMJCD-UHFFFAOYSA-N 0 0 232.098 3.863 50 30 BHEARN Fc1ccc(CC(F)(F)F)cc1C(F)(F)F ZINC000066329441 383856961 /nfs/dbraw/zinc/85/69/61/383856961.db2.gz YSKYCMMBVCKTEY-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN Fc1c(CC(F)(F)F)cccc1C(F)(F)F ZINC000066330466 383858455 /nfs/dbraw/zinc/85/84/55/383858455.db2.gz PVXNDAUADSCYMX-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN Fc1ccc(C(F)(F)F)c(CC(F)(F)F)c1 ZINC000066330481 383857759 /nfs/dbraw/zinc/85/77/59/383857759.db2.gz PJMABSXZRNRSPU-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN Fc1ccc(CC(F)(F)F)c(C(F)(F)F)c1 ZINC000066330485 383857498 /nfs/dbraw/zinc/85/74/98/383857498.db2.gz USXBNOQEJSKIBU-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN Fc1cccc(C(F)(F)F)c1CC(F)(F)F ZINC000066330498 180995368 /nfs/dbraw/zinc/99/53/68/180995368.db2.gz RPHXZCNQXXCLRM-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN Fc1ccc(C(F)(F)F)cc1CC(F)(F)F ZINC000066330502 180963133 /nfs/dbraw/zinc/96/31/33/180963133.db2.gz PACQMIHUZCLGNX-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN Fc1cc(C(F)(F)F)ccc1CC(F)(F)F ZINC000066330510 187785679 /nfs/dbraw/zinc/78/56/79/187785679.db2.gz JIGZPYQQRXRVQB-UHFFFAOYSA-N 0 0 246.125 3.949 50 30 BHEARN N#Cc1c(Cl)cc(-c2ccccc2)[nH]c1=S ZINC000067172702 181072932 /nfs/dbraw/zinc/07/29/32/181072932.db2.gz RHDGKDNSBKNCMB-UHFFFAOYSA-N 0 0 246.722 3.562 50 30 BHEARN N#Cc1cccc(-c2nccn2C2CCCC2)c1 ZINC000067446618 188129899 /nfs/dbraw/zinc/12/98/99/188129899.db2.gz LGJKFHMKBKUNTQ-UHFFFAOYSA-N 0 0 237.306 3.537 50 30 BHEARN C=CCc1cc(-c2ncc[nH]2)ccc1OC(C)C ZINC000067770268 398020499 /nfs/dbraw/zinc/02/04/99/398020499.db2.gz ISKRXQFIRFSHSH-UHFFFAOYSA-N 0 0 242.322 3.592 50 30 BHEARN N#Cc1ccc(-c2csc3ccccc32)cn1 ZINC000067850732 181096028 /nfs/dbraw/zinc/09/60/28/181096028.db2.gz PYZRRRDAFVTQHY-UHFFFAOYSA-N 0 0 236.299 3.835 50 30 BHEARN N#Cc1ccc(-c2cccc(C(F)(F)F)n2)cc1 ZINC000067850788 181095375 /nfs/dbraw/zinc/09/53/75/181095375.db2.gz DABIEJIJAJUKCF-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN Cc1cccc(-c2nc3cc(C#N)ccc3[nH]2)c1C ZINC000067968040 388707601 /nfs/dbraw/zinc/70/76/01/388707601.db2.gz IULXCRMGIUIRCM-UHFFFAOYSA-N 0 0 247.301 3.718 50 30 BHEARN N#Cc1cccc(-c2ncccc2C(F)(F)F)c1 ZINC000067982109 388707741 /nfs/dbraw/zinc/70/77/41/388707741.db2.gz YWASLATWRFYHBT-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN CCCCCCCCN1CCCCCC1=O ZINC000068569284 383999459 /nfs/dbraw/zinc/99/94/59/383999459.db2.gz VKAMZEDHHWTTNZ-UHFFFAOYSA-N 0 0 225.376 3.750 50 30 BHEARN N#CCCOc1ccc2c(c1)[nH]c1ccccc12 ZINC000068605537 187274647 /nfs/dbraw/zinc/27/46/47/187274647.db2.gz HPIRSOHBNSWZOI-UHFFFAOYSA-N 0 0 236.274 3.614 50 30 BHEARN CCO/C=C/C(=O)c1ccc(Cl)cc1Cl ZINC000070159877 537860349 /nfs/dbraw/zinc/86/03/49/537860349.db2.gz RPLRVGOHUBZLCA-AATRIKPKSA-N 0 0 245.105 3.726 50 30 BHEARN C[C@H](Oc1cccc(C#N)c1)c1ccccc1 ZINC000070199481 374129173 /nfs/dbraw/zinc/12/91/73/374129173.db2.gz WNCLOXQVPLPPQU-LBPRGKRZSA-N 0 0 223.275 3.698 50 30 BHEARN C[C@@H](Oc1cccc(C#N)c1)c1ccccc1 ZINC000070199482 374129409 /nfs/dbraw/zinc/12/94/09/374129409.db2.gz WNCLOXQVPLPPQU-GFCCVEGCSA-N 0 0 223.275 3.698 50 30 BHEARN C=C1[C@@H]2CC[C@@H](C2)[C@]1(C)CC/C=C(\C)CO ZINC000070455028 388435883 /nfs/dbraw/zinc/43/58/83/388435883.db2.gz OJYKYCDSGQGTRJ-INLOORNJSA-N 0 0 220.356 3.698 50 30 biogenic,in-vitro BHEARN C=CCCC(=O)c1cccc(C(F)(F)F)c1 ZINC000070593429 387068572 /nfs/dbraw/zinc/06/85/72/387068572.db2.gz UCVAOVDXZWAFPR-UHFFFAOYSA-N 0 0 228.213 3.854 50 30 BHEARN O/N=C1\CCCC[C@H]1c1ccccc1Cl ZINC000071773218 384001303 /nfs/dbraw/zinc/00/13/03/384001303.db2.gz UXBNNZONDFQROZ-OKQWNRDOSA-N 0 0 223.703 3.828 50 30 BHEARN O/N=C1\CCCC[C@@H]1c1ccccc1Cl ZINC000071773219 181828356 /nfs/dbraw/zinc/82/83/56/181828356.db2.gz UXBNNZONDFQROZ-NOHQBZTLSA-N 0 0 223.703 3.828 50 30 BHEARN CC(C)(C#N)Nc1ccc2ccccc2c1 ZINC000071774312 385877964 /nfs/dbraw/zinc/87/79/64/385877964.db2.gz NAFXOPDGJFITGY-UHFFFAOYSA-N 0 0 210.280 3.554 50 30 BHEARN N#CC1(Nc2cc(F)ccc2F)CCCCC1 ZINC000071782377 181030845 /nfs/dbraw/zinc/03/08/45/181030845.db2.gz NAHBJSGMRXBAQS-UHFFFAOYSA-N 0 0 236.265 3.603 50 30 BHEARN C=CCCCCCCCC[C@H]1OCCN1CC ZINC000071784145 353269922 /nfs/dbraw/zinc/26/99/22/353269922.db2.gz JAVMQJKTKNYVDO-OAHLLOKOSA-N 0 0 239.403 3.971 50 30 BHEARN C=CCCCCCCCC[C@@H]1OCCN1CC ZINC000071784146 353270258 /nfs/dbraw/zinc/27/02/58/353270258.db2.gz JAVMQJKTKNYVDO-HNNXBMFYSA-N 0 0 239.403 3.971 50 30 BHEARN CC#CCC[C@]1(C)C(=O)C[C@]2(C)CCC[C@]12C ZINC000071785872 191839271 /nfs/dbraw/zinc/83/92/71/191839271.db2.gz WMZNMQRXGPMRNR-XHSDSOJGSA-N 0 0 232.367 3.966 50 30 BHEARN C=CCC[C@]12CCC[C@H]1C(=O)CC2(C)C ZINC000071786038 166306567 /nfs/dbraw/zinc/30/65/67/166306567.db2.gz DOWDWMIWCRQTJR-FZMZJTMJSA-N 0 0 206.329 3.738 50 30 BHEARN CC1=C[C@@]2(CCC=O)CC(C)(C)C[C@H]2C1 ZINC000071786076 168126723 /nfs/dbraw/zinc/12/67/23/168126723.db2.gz ICHTVOJTFHOCOL-OCCSQVGLSA-N 0 0 206.329 3.738 50 30 BHEARN CC(C)=C1CC(C)(C)[C@H]2CC[C@@H](C)[C@@H]2C1=O ZINC000071786133 385942902 /nfs/dbraw/zinc/94/29/02/385942902.db2.gz SRARINBJVOZCBK-WXHSDQCUSA-N 0 0 220.356 3.984 50 30 BHEARN CC1=C2CC(C)(C)[C@@H]3CC[C@H](C)[C@]23CC1=O ZINC000071786137 387287773 /nfs/dbraw/zinc/28/77/73/387287773.db2.gz QLLZLTPJZKQHMD-DYQSUWPFSA-N 0 0 218.340 3.738 50 30 BHEARN O=C1C=C2C[C@]3(C=C[C@@H]13)CCCCCCC2 ZINC000071786381 385942652 /nfs/dbraw/zinc/94/26/52/385942652.db2.gz IKFPUHFYHPVOAW-DZGCQCFKSA-N 0 0 216.324 3.802 50 30 BHEARN CC1(C)C[C@@]2(C)CC=C[C@@]23[C@@H]1CC[C@@H]3C#N ZINC000071786442 356374173 /nfs/dbraw/zinc/37/41/73/356374173.db2.gz BJWZSFFTVSHBDL-QHSBEEBCSA-N 0 0 215.340 3.919 50 30 BHEARN CC1(C)C[C@@]2(C)CC=C[C@]23[C@H](C#N)CC[C@H]13 ZINC000071786443 356374175 /nfs/dbraw/zinc/37/41/75/356374175.db2.gz BJWZSFFTVSHBDL-CTHBEMJXSA-N 0 0 215.340 3.919 50 30 BHEARN C=C(Cl)Cc1ccc(C)c(Cl)c1 ZINC000071789748 188047470 /nfs/dbraw/zinc/04/74/70/188047470.db2.gz AWYYVPZEPMEVGA-UHFFFAOYSA-N 0 0 201.096 3.943 50 30 BHEARN C=C(Cl)Cc1ccc(Cl)c(C)c1 ZINC000071789751 187533765 /nfs/dbraw/zinc/53/37/65/187533765.db2.gz PTIVROXVIACMTE-UHFFFAOYSA-N 0 0 201.096 3.943 50 30 BHEARN C=C(Cl)Cc1ccc(Cl)c(F)c1 ZINC000071790019 387114589 /nfs/dbraw/zinc/11/45/89/387114589.db2.gz ORXCQAFEECOUTE-UHFFFAOYSA-N 0 0 205.059 3.774 50 30 BHEARN C=C(Cl)Cc1ccc(Br)c(F)c1 ZINC000071790027 188047744 /nfs/dbraw/zinc/04/77/44/188047744.db2.gz RVQIWZCQFXBKNW-UHFFFAOYSA-N 0 0 249.510 3.883 50 30 BHEARN C=C(C)Cc1ccc(Br)c(F)c1 ZINC000071790029 188220748 /nfs/dbraw/zinc/22/07/48/188220748.db2.gz IZYIWNVQSRRPNV-UHFFFAOYSA-N 0 0 229.092 3.707 50 30 BHEARN C=C(Cl)Cc1ccc(F)c(Cl)c1 ZINC000071790247 188221552 /nfs/dbraw/zinc/22/15/52/188221552.db2.gz LQACEUSXZKRYDK-UHFFFAOYSA-N 0 0 205.059 3.774 50 30 BHEARN C=C(Br)Cc1ccc(C)cc1C ZINC000071795057 387115123 /nfs/dbraw/zinc/11/51/23/387115123.db2.gz ZGDCVWKXXRTXNS-UHFFFAOYSA-N 0 0 225.129 3.755 50 30 BHEARN C=C(Br)Cc1cccc(C)c1C ZINC000071795070 188047292 /nfs/dbraw/zinc/04/72/92/188047292.db2.gz CNKXUEXAMAKFEU-UHFFFAOYSA-N 0 0 225.129 3.755 50 30 BHEARN C=C(Br)Cc1c(C)cccc1C ZINC000071795098 387114599 /nfs/dbraw/zinc/11/45/99/387114599.db2.gz CPKPIXXWBNLEIN-UHFFFAOYSA-N 0 0 225.129 3.755 50 30 BHEARN C=C(Br)Cc1ccc(C)c(C)c1 ZINC000071795100 188047703 /nfs/dbraw/zinc/04/77/03/188047703.db2.gz PNYZSVZHTKEMPC-UHFFFAOYSA-N 0 0 225.129 3.755 50 30 BHEARN C=C(Br)Cc1cc(C)ccc1C ZINC000071795104 191839141 /nfs/dbraw/zinc/83/91/41/191839141.db2.gz WPSNVKJFQZJVQU-UHFFFAOYSA-N 0 0 225.129 3.755 50 30 BHEARN C=C(Br)CCc1cccc(F)c1 ZINC000071795130 384179505 /nfs/dbraw/zinc/17/95/05/384179505.db2.gz FOHKDCDOASEWLM-UHFFFAOYSA-N 0 0 229.092 3.667 50 30 BHEARN C=C(Br)CCc1ccccc1F ZINC000071795136 387114657 /nfs/dbraw/zinc/11/46/57/387114657.db2.gz ZXQVHPBPXRZROF-UHFFFAOYSA-N 0 0 229.092 3.667 50 30 BHEARN C=C(C)Cc1ccc(C(F)(F)F)cc1 ZINC000071795141 187359507 /nfs/dbraw/zinc/35/95/07/187359507.db2.gz XLNUVGVLJASRLO-UHFFFAOYSA-N 0 0 200.203 3.824 50 30 BHEARN C=C(C)Cc1cccc(C(F)(F)F)c1 ZINC000071795145 387114884 /nfs/dbraw/zinc/11/48/84/387114884.db2.gz PLGUUSUZCSTBRM-UHFFFAOYSA-N 0 0 200.203 3.824 50 30 BHEARN C=CCCc1ccc(C(F)(F)F)cc1 ZINC000071795147 166306672 /nfs/dbraw/zinc/30/66/72/166306672.db2.gz WLTJXTKMSCNQRQ-UHFFFAOYSA-N 0 0 200.203 3.824 50 30 BHEARN C=C(Br)CCc1ccc(F)cc1 ZINC000071795161 387115026 /nfs/dbraw/zinc/11/50/26/387115026.db2.gz VCRZSRKDSUZVGJ-UHFFFAOYSA-N 0 0 229.092 3.667 50 30 BHEARN C=C(C)Cc1ccccc1C(F)(F)F ZINC000071795167 387114491 /nfs/dbraw/zinc/11/44/91/387114491.db2.gz XSGPKYYXGMBTSN-UHFFFAOYSA-N 0 0 200.203 3.824 50 30 BHEARN C=CCCc1cccc(C(F)(F)F)c1 ZINC000071795173 166305356 /nfs/dbraw/zinc/30/53/56/166305356.db2.gz BTSKNRRMHVGQGI-UHFFFAOYSA-N 0 0 200.203 3.824 50 30 BHEARN C=C(Br)Cc1cccc(F)c1C ZINC000071795188 387113981 /nfs/dbraw/zinc/11/39/81/387113981.db2.gz ZFNDRNDRLICGAR-UHFFFAOYSA-N 0 0 229.092 3.585 50 30 BHEARN C=C(Cl)Cc1c(C)cccc1Cl ZINC000071795212 191839374 /nfs/dbraw/zinc/83/93/74/191839374.db2.gz XQAWYOLRYXVCDW-UHFFFAOYSA-N 0 0 201.096 3.943 50 30 BHEARN C=C(Cl)Cc1ccc(F)cc1Cl ZINC000071795215 187359847 /nfs/dbraw/zinc/35/98/47/187359847.db2.gz LTFSARDUDHRYSL-UHFFFAOYSA-N 0 0 205.059 3.774 50 30 BHEARN C=C(Br)Cc1ccc(F)cc1Cl ZINC000071795218 191839147 /nfs/dbraw/zinc/83/91/47/191839147.db2.gz GCYGDYOMSAUGME-UHFFFAOYSA-N 0 0 249.510 3.930 50 30 BHEARN C=C(Br)Cc1ccc(Cl)cc1F ZINC000071795221 387114512 /nfs/dbraw/zinc/11/45/12/387114512.db2.gz QNGKKIKSGJVHNA-UHFFFAOYSA-N 0 0 249.510 3.930 50 30 BHEARN C=C(Cl)Cc1ccc(Cl)cc1C ZINC000071795224 187359784 /nfs/dbraw/zinc/35/97/84/187359784.db2.gz GSKZOJWQPNWTSP-UHFFFAOYSA-N 0 0 201.096 3.943 50 30 BHEARN C=C(Cl)Cc1ccc(Br)cc1F ZINC000071795226 387115165 /nfs/dbraw/zinc/11/51/65/387115165.db2.gz DVOCBANJGXSVIM-UHFFFAOYSA-N 0 0 249.510 3.883 50 30 BHEARN C=C(Cl)Cc1ccc(Cl)cc1F ZINC000071795228 188047517 /nfs/dbraw/zinc/04/75/17/188047517.db2.gz LGZUEZFLGHBPGY-UHFFFAOYSA-N 0 0 205.059 3.774 50 30 BHEARN C=C(C)Cc1ccc(Br)cc1F ZINC000071795230 188221007 /nfs/dbraw/zinc/22/10/07/188221007.db2.gz RMGJGXINPRLHMF-UHFFFAOYSA-N 0 0 229.092 3.707 50 30 BHEARN C=C(Br)Cc1ccc(C)cc1F ZINC000071795234 188221324 /nfs/dbraw/zinc/22/13/24/188221324.db2.gz KJEBHZRADWLTPM-UHFFFAOYSA-N 0 0 229.092 3.585 50 30 BHEARN C=C(Br)Cc1cc(F)ccc1C ZINC000071795235 387114890 /nfs/dbraw/zinc/11/48/90/387114890.db2.gz RDQZSNFAAFDKCY-UHFFFAOYSA-N 0 0 229.092 3.585 50 30 BHEARN C=C(Cl)CCc1ccc(F)cc1F ZINC000071795248 187359793 /nfs/dbraw/zinc/35/97/93/187359793.db2.gz JRGYRHQPVVXVBV-UHFFFAOYSA-N 0 0 202.631 3.650 50 30 BHEARN C=C(Br)CCc1cc(F)cc(F)c1 ZINC000071795264 188221186 /nfs/dbraw/zinc/22/11/86/188221186.db2.gz PMAZIGVNARCBJC-UHFFFAOYSA-N 0 0 247.082 3.806 50 30 BHEARN C=C(Cl)CCc1cc(F)cc(F)c1 ZINC000071795267 191839597 /nfs/dbraw/zinc/83/95/97/191839597.db2.gz ZKGRQGTZVCDMGT-UHFFFAOYSA-N 0 0 202.631 3.650 50 30 BHEARN C=C(Cl)CCc1cc(F)ccc1F ZINC000071795276 188221638 /nfs/dbraw/zinc/22/16/38/188221638.db2.gz FCGGTZVDRGJWNL-UHFFFAOYSA-N 0 0 202.631 3.650 50 30 BHEARN C=C(Br)CCc1cc(F)ccc1F ZINC000071795277 188221380 /nfs/dbraw/zinc/22/13/80/188221380.db2.gz FKOCCRTYVKDXHU-UHFFFAOYSA-N 0 0 247.082 3.806 50 30 BHEARN C=C(Br)CCc1ccc(F)cc1F ZINC000071795280 188047842 /nfs/dbraw/zinc/04/78/42/188047842.db2.gz VEOFXPSUHVEJEB-UHFFFAOYSA-N 0 0 247.082 3.806 50 30 BHEARN C=C(Cl)CCc1ccc(F)c(F)c1 ZINC000071795283 188221348 /nfs/dbraw/zinc/22/13/48/188221348.db2.gz TXTLPPYUYQZEJP-UHFFFAOYSA-N 0 0 202.631 3.650 50 30 BHEARN C=C(Br)CCc1ccc(F)c(F)c1 ZINC000071795284 387114877 /nfs/dbraw/zinc/11/48/77/387114877.db2.gz XMHDMTNKLHKYKS-UHFFFAOYSA-N 0 0 247.082 3.806 50 30 BHEARN C=C(Br)CCc1c(F)cccc1F ZINC000071795285 387114364 /nfs/dbraw/zinc/11/43/64/387114364.db2.gz UXHMXLMIGJLZBI-UHFFFAOYSA-N 0 0 247.082 3.806 50 30 BHEARN C=C(Cl)CCc1c(F)cccc1F ZINC000071795288 187359448 /nfs/dbraw/zinc/35/94/48/187359448.db2.gz QPXDDIAIHVGZME-UHFFFAOYSA-N 0 0 202.631 3.650 50 30 BHEARN N#Cc1c(Cl)ccc(C(F)(F)F)c1Cl ZINC000071867297 181073494 /nfs/dbraw/zinc/07/34/94/181073494.db2.gz CDDJFCKGLFFRDK-UHFFFAOYSA-N 0 0 240.011 3.884 50 30 BHEARN O=C(/C=C/c1cccc(Cl)c1)c1ccco1 ZINC000071924270 181839910 /nfs/dbraw/zinc/83/99/10/181839910.db2.gz DSWLLQZGSLGKPU-VOTSOKGWSA-N 0 0 232.666 3.829 50 30 BHEARN CCc1ccc(/C=C/C(=O)c2ccco2)cc1 ZINC000071977214 384192293 /nfs/dbraw/zinc/19/22/93/384192293.db2.gz SSOXYGMDILVPLC-MDZDMXLPSA-N 0 0 226.275 3.738 50 30 BHEARN C=CC[C@H](NC(=O)OC(C)(C)C)C(C)(C)C ZINC000072481980 385927673 /nfs/dbraw/zinc/92/76/73/385927673.db2.gz ARXLIYMDVXEQHJ-JTQLQIEISA-N 0 0 227.348 3.502 50 30 BHEARN C=CC[C@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000072481981 385926801 /nfs/dbraw/zinc/92/68/01/385926801.db2.gz LOEICRCCYRJRBL-LLVKDONJSA-N 0 0 227.348 3.502 50 30 BHEARN C=CC[C@@H](CC(C)C)NC(=O)OC(C)(C)C ZINC000072481982 385926633 /nfs/dbraw/zinc/92/66/33/385926633.db2.gz LOEICRCCYRJRBL-NSHDSACASA-N 0 0 227.348 3.502 50 30 BHEARN C=CC[C@H](CCCC)NC(=O)OC(C)(C)C ZINC000072481984 385928046 /nfs/dbraw/zinc/92/80/46/385928046.db2.gz OIMBYSQNFPWJKH-LLVKDONJSA-N 0 0 227.348 3.646 50 30 BHEARN C=CC[C@@H](CCCC)NC(=O)OC(C)(C)C ZINC000072481985 187533246 /nfs/dbraw/zinc/53/32/46/187533246.db2.gz OIMBYSQNFPWJKH-NSHDSACASA-N 0 0 227.348 3.646 50 30 BHEARN Cc1cc(-c2ccc(C#N)cc2)ccc1F ZINC000074937806 388654346 /nfs/dbraw/zinc/65/43/46/388654346.db2.gz MYTGNPVETVZUNG-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN COc1cc(Cl)ccc1-c1ccc(C#N)cc1 ZINC000074937807 384928442 /nfs/dbraw/zinc/92/84/42/384928442.db2.gz NRUFTPOINAANME-UHFFFAOYSA-N 0 0 243.693 3.887 50 30 BHEARN Cc1ccc(-c2ccc(C#N)cc2)cc1F ZINC000074937808 178322785 /nfs/dbraw/zinc/32/27/85/178322785.db2.gz YAECPXFOMDFTCQ-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN Cc1cc(-c2ccccc2C#N)ccc1F ZINC000074937812 177687266 /nfs/dbraw/zinc/68/72/66/177687266.db2.gz HTTKUXUOHWLPQZ-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN Cc1ccc(-c2ccccc2C#N)cc1F ZINC000074937813 178326460 /nfs/dbraw/zinc/32/64/60/178326460.db2.gz QOJOHIJJQKQFGY-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN COc1cc(Cl)ccc1-c1cccc(C#N)c1 ZINC000074937820 388653944 /nfs/dbraw/zinc/65/39/44/388653944.db2.gz XURVKMUZOQWBPD-UHFFFAOYSA-N 0 0 243.693 3.887 50 30 BHEARN Cc1ccc(-c2cccc(C#N)c2)cc1F ZINC000074937821 178326776 /nfs/dbraw/zinc/32/67/76/178326776.db2.gz AGTSDCJWBCGXRP-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN CSc1ccccc1-c1ccccc1C#N ZINC000074937842 388653999 /nfs/dbraw/zinc/65/39/99/388653999.db2.gz DGXUSSWQYKMTIW-UHFFFAOYSA-N 0 0 225.316 3.947 50 30 BHEARN N#Cc1ccccc1-c1cc(F)cc(F)c1 ZINC000074937843 181144138 /nfs/dbraw/zinc/14/41/38/181144138.db2.gz AQCYAMXHSJNFME-UHFFFAOYSA-N 0 0 215.202 3.503 50 30 BHEARN CC1(C)CCC[C@@H]1N(CC#N)Cc1ccccc1 ZINC000075105240 356836614 /nfs/dbraw/zinc/83/66/14/356836614.db2.gz FHZFDRICOOJSLL-HNNXBMFYSA-N 0 0 242.366 3.591 50 30 BHEARN CC1(C)CCC[C@H]1N(CC#N)Cc1ccccc1 ZINC000075105242 345841752 /nfs/dbraw/zinc/84/17/52/345841752.db2.gz FHZFDRICOOJSLL-OAHLLOKOSA-N 0 0 242.366 3.591 50 30 BHEARN CC(C)=C(C)C(=O)Nc1ccc(Cl)c(C#N)c1 ZINC000075106445 356834840 /nfs/dbraw/zinc/83/48/40/356834840.db2.gz SSCVJFGARDOITE-UHFFFAOYSA-N 0 0 248.713 3.506 50 30 BHEARN Cc1cccc(/C=C/C(=O)c2ccsc2)c1 ZINC000075149034 179002586 /nfs/dbraw/zinc/00/25/86/179002586.db2.gz YHDUEVFHFFKWCP-AATRIKPKSA-N 0 0 228.316 3.953 50 30 BHEARN COc1ccc(/C(C)=N/C2CCCCC2)c(O)c1 ZINC000075249220 356913547 /nfs/dbraw/zinc/91/35/47/356913547.db2.gz JISCKRINAFDHJW-LFIBNONCSA-N 0 0 247.338 3.543 50 30 BHEARN C=C(C)[C@@H]1CC=C(C)C2=CC(=O)[C@H](C)C[C@@]21C#N ZINC000075250720 356913229 /nfs/dbraw/zinc/91/32/29/356913229.db2.gz UPBMYUDVEUXEFV-WWGRRREGSA-N 0 0 241.334 3.574 50 30 BHEARN C=C(C)[C@@H]1CC=C(C)C2=CC(=O)[C@@H](C)C[C@@]21C#N ZINC000075250723 356913157 /nfs/dbraw/zinc/91/31/57/356913157.db2.gz UPBMYUDVEUXEFV-XEZPLFJOSA-N 0 0 241.334 3.574 50 30 BHEARN C=C(C)[C@@H]1CC=C(C)C2=CC(=O)[C@H](C)C[C@]21C#N ZINC000075250726 356913340 /nfs/dbraw/zinc/91/33/40/356913340.db2.gz UPBMYUDVEUXEFV-DVOMOZLQSA-N 0 0 241.334 3.574 50 30 BHEARN C=C(C)[C@@H]1CC=C(C)C2=CC(=O)[C@@H](C)C[C@]21C#N ZINC000075250729 356913102 /nfs/dbraw/zinc/91/31/02/356913102.db2.gz UPBMYUDVEUXEFV-HEHGZKQESA-N 0 0 241.334 3.574 50 30 BHEARN C=C(Cn1cnc2ccccc21)c1ccccc1 ZINC000075260203 325289000 /nfs/dbraw/zinc/28/90/00/325289000.db2.gz BMMWWQWGIUYOHO-UHFFFAOYSA-N 0 0 234.302 3.750 50 30 BHEARN Cc1ccc2c(c1)c1c(n2C)[C@@](C)(C#N)CCC1 ZINC000075260337 356927710 /nfs/dbraw/zinc/92/77/10/356927710.db2.gz ZSALTJFHBZWXAG-MRXNPFEDSA-N 0 0 238.334 3.604 50 30 BHEARN Cc1ccc2c(c1)c1c(n2C)[C@](C)(C#N)CCC1 ZINC000075260338 358099664 /nfs/dbraw/zinc/09/96/64/358099664.db2.gz ZSALTJFHBZWXAG-INIZCTEOSA-N 0 0 238.334 3.604 50 30 BHEARN CC#Cc1c(C)c(C)cc(Br)c1C ZINC000075261120 356924310 /nfs/dbraw/zinc/92/43/10/356924310.db2.gz UWRNGVLLDGJZGT-UHFFFAOYSA-N 0 0 237.140 3.746 50 30 BHEARN C#CCC(c1ccccc1)c1ccccc1 ZINC000075421557 166117940 /nfs/dbraw/zinc/11/79/40/166117940.db2.gz QCZWQVNQVSWELF-UHFFFAOYSA-N 0 0 206.288 3.842 50 30 BHEARN N#Cc1ccc(-c2cc(F)cc(F)c2)cc1 ZINC000075872948 181095501 /nfs/dbraw/zinc/09/55/01/181095501.db2.gz SUJHUDVODJQZHR-UHFFFAOYSA-N 0 0 215.202 3.503 50 30 BHEARN Cc1cc(C)cc(-c2ccc(C#N)cc2)c1 ZINC000075873102 385763893 /nfs/dbraw/zinc/76/38/93/385763893.db2.gz XRXGVDHXCUMXEW-UHFFFAOYSA-N 0 0 207.276 3.842 50 30 BHEARN N#CC1(c2ccc(C(F)(F)F)cc2)CCC1 ZINC000075933914 181030459 /nfs/dbraw/zinc/03/04/59/181030459.db2.gz MFKULHDHOJHBAX-UHFFFAOYSA-N 0 0 225.213 3.651 50 30 BHEARN Cc1nc(CSc2ccccc2C#N)cs1 ZINC000076023190 179982033 /nfs/dbraw/zinc/98/20/33/179982033.db2.gz ODDVSBIWBZRDOL-UHFFFAOYSA-N 0 0 246.360 3.616 50 30 BHEARN O=C(/C=C/c1ccccc1)c1cc(F)ccc1F ZINC000078280923 181840636 /nfs/dbraw/zinc/84/06/36/181840636.db2.gz WDLARRRQGZDHNR-RMKNXTFCSA-N 0 0 244.240 3.861 50 30 BHEARN N#Cc1cc2c(cc1C#N)Oc1ccccc1C=C2 ZINC000078546281 181093278 /nfs/dbraw/zinc/09/32/78/181093278.db2.gz BHOIJLPCSDPZKS-UHFFFAOYSA-N 0 0 244.253 3.706 50 30 BHEARN Cc1ccc(C(=O)/C=C/c2ccc(Cl)nc2)o1 ZINC000079014624 643203921 /nfs/dbraw/zinc/20/39/21/643203921.db2.gz ADJWMUHVMJPZKM-HWKANZROSA-N 0 0 247.681 3.533 50 30 BHEARN O=C(/C=C/c1ccc(Cl)s1)c1ccco1 ZINC000079111075 644153960 /nfs/dbraw/zinc/15/39/60/644153960.db2.gz FKOSHNCMYKINRC-HWKANZROSA-N 0 0 238.695 3.891 50 30 BHEARN Cc1cc(Sc2cccs2)c(C#N)c(C)n1 ZINC000079112690 178219165 /nfs/dbraw/zinc/21/91/65/178219165.db2.gz JTAOOUXYBHDYLL-UHFFFAOYSA-N 0 0 246.360 3.783 50 30 BHEARN CC(C)(C)c1ccccc1SCCC#N ZINC000079890129 348790068 /nfs/dbraw/zinc/79/00/68/348790068.db2.gz JXCNNSQUATYACN-UHFFFAOYSA-N 0 0 219.353 3.990 50 30 BHEARN CC(C)c1ccc(CN(CC#N)C(C)C)cc1 ZINC000080217039 384723603 /nfs/dbraw/zinc/72/36/03/384723603.db2.gz LSZCQJRQRJVOTR-UHFFFAOYSA-N 0 0 230.355 3.544 50 30 BHEARN SCC1c2ccccc2-c2ccccc21 ZINC000082073683 384643526 /nfs/dbraw/zinc/64/35/26/384643526.db2.gz MXHVORUHWLKKMZ-UHFFFAOYSA-N 0 0 212.317 3.729 50 30 BHEARN N#CCc1ccc2c(c1)Oc1ccccc1O2 ZINC000082290874 187281602 /nfs/dbraw/zinc/28/16/02/187281602.db2.gz FEMVLLIMUFLNEF-UHFFFAOYSA-N 0 0 223.231 3.651 50 30 BHEARN CCO/C=C/C(=O)c1ccc(Cl)c(Cl)c1 ZINC000082545880 537805999 /nfs/dbraw/zinc/80/59/99/537805999.db2.gz QOZCLHICSIXISB-AATRIKPKSA-N 0 0 245.105 3.726 50 30 BHEARN CCO/C=C/C(=O)c1cc(Cl)ccc1Cl ZINC000082545896 537805209 /nfs/dbraw/zinc/80/52/09/537805209.db2.gz LHUILCLXUBNEDV-AATRIKPKSA-N 0 0 245.105 3.726 50 30 BHEARN C#CCCSc1ncc(-c2ccc(F)cc2)o1 ZINC000083812509 487937446 /nfs/dbraw/zinc/93/74/46/487937446.db2.gz SGSFGEDFFLLTIN-UHFFFAOYSA-N 0 0 247.294 3.596 50 30 BHEARN CC(C)(CCC#N)CNc1ccc(F)cc1 ZINC000084325870 384760856 /nfs/dbraw/zinc/76/08/56/384760856.db2.gz OYEXLASRMUIWEJ-UHFFFAOYSA-N 0 0 220.291 3.568 50 30 BHEARN Cc1ccsc1/C=N/c1ccc(F)cc1 ZINC000084460169 384870637 /nfs/dbraw/zinc/87/06/37/384870637.db2.gz ULCVTIPZJYLPPC-RIYZIHGNSA-N 0 0 219.284 3.946 50 30 BHEARN N#Cc1c[nH]c2ccc(OCc3ccccc3)cc12 ZINC000084858901 410178580 /nfs/dbraw/zinc/17/85/80/410178580.db2.gz SRDVYVLUUTYYSA-UHFFFAOYSA-N 0 0 248.285 3.619 50 30 BHEARN Cc1ccc(F)c(-c2cccc(C#N)c2)c1 ZINC000084934346 384998018 /nfs/dbraw/zinc/99/80/18/384998018.db2.gz PSKAKNXFJUEORD-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN Cc1ccc(Oc2ccc(C#N)c(C#N)c2)cc1 ZINC000085221650 178819703 /nfs/dbraw/zinc/81/97/03/178819703.db2.gz PBURVCRHUSMFTJ-UHFFFAOYSA-N 0 0 234.258 3.531 50 30 BHEARN COc1cccc(-c2ccc(C#N)c(Cl)c2)c1 ZINC000085472196 175234681 /nfs/dbraw/zinc/23/46/81/175234681.db2.gz CNKQCKNKFXLWGL-UHFFFAOYSA-N 0 0 243.693 3.887 50 30 BHEARN Cc1ccc(F)c(-c2ccccc2C#N)c1 ZINC000085472211 385198138 /nfs/dbraw/zinc/19/81/38/385198138.db2.gz ICBUGFRPHASXDJ-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN COc1ccc(-c2ccc(C#N)c(Cl)c2)cc1 ZINC000085476866 175032401 /nfs/dbraw/zinc/03/24/01/175032401.db2.gz JWNPDPCVKKZXFO-UHFFFAOYSA-N 0 0 243.693 3.887 50 30 BHEARN Cc1cc(C)cc(-c2ccccc2C#N)c1 ZINC000085476889 385197387 /nfs/dbraw/zinc/19/73/87/385197387.db2.gz LMAKYIBNWIYCSV-UHFFFAOYSA-N 0 0 207.276 3.842 50 30 BHEARN COc1ccc(Cl)c(-c2ccc(C#N)cc2)c1 ZINC000085476982 191008736 /nfs/dbraw/zinc/00/87/36/191008736.db2.gz ZNRWZCUWCOHBBW-UHFFFAOYSA-N 0 0 243.693 3.887 50 30 BHEARN N#Cc1cccnc1-c1cc2ccccc2s1 ZINC000085477007 181151305 /nfs/dbraw/zinc/15/13/05/181151305.db2.gz VIGNUHXNFMSQHS-UHFFFAOYSA-N 0 0 236.299 3.835 50 30 BHEARN COc1ccc(Cl)c(-c2cccc(C#N)c2)c1 ZINC000085477028 385198065 /nfs/dbraw/zinc/19/80/65/385198065.db2.gz OZFTUUVOECZVFM-UHFFFAOYSA-N 0 0 243.693 3.887 50 30 BHEARN Cc1cccc(-c2ccc(C#N)c(F)c2)c1 ZINC000085477336 385196433 /nfs/dbraw/zinc/19/64/33/385196433.db2.gz OQXOVHWHFHLROE-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN Cc1ccc(-c2ccc(C#N)c(F)c2)cc1F ZINC000085477343 178323259 /nfs/dbraw/zinc/32/32/59/178323259.db2.gz YCRBIMAMFQJRTM-UHFFFAOYSA-N 0 0 229.229 3.812 50 30 BHEARN Cc1ccc(-c2ccc(C#N)c(F)c2)cc1 ZINC000085477431 178322872 /nfs/dbraw/zinc/32/28/72/178322872.db2.gz COCNSAYZRFHUDV-UHFFFAOYSA-N 0 0 211.239 3.673 50 30 BHEARN C=C(Cl)Cc1cc(F)cc(Cl)c1 ZINC000085650674 188098232 /nfs/dbraw/zinc/09/82/32/188098232.db2.gz DGSXVQMOJARYMB-UHFFFAOYSA-N 0 0 205.059 3.774 50 30 BHEARN C=C(Br)Cc1cc(C)cc(F)c1 ZINC000085650680 388092616 /nfs/dbraw/zinc/09/26/16/388092616.db2.gz JVHZGZAXAHMEKE-UHFFFAOYSA-N 0 0 229.092 3.585 50 30 BHEARN C=C(Br)CCc1ccccc1OC ZINC000085650694 188451559 /nfs/dbraw/zinc/45/15/59/188451559.db2.gz UESMTWIQCSBWCS-UHFFFAOYSA-N 0 0 241.128 3.536 50 30 BHEARN C=C(Br)CCc1cccc(OC)c1 ZINC000085650698 200931617 /nfs/dbraw/zinc/93/16/17/200931617.db2.gz LDAZESUVPHEJHF-UHFFFAOYSA-N 0 0 241.128 3.536 50 30 BHEARN C=C(Br)CCc1ccc(OC)cc1 ZINC000085650700 388092497 /nfs/dbraw/zinc/09/24/97/388092497.db2.gz QXURZTVNBYWAPQ-UHFFFAOYSA-N 0 0 241.128 3.536 50 30 BHEARN C=C(Br)Cc1ccccc1CC ZINC000085650727 187243582 /nfs/dbraw/zinc/24/35/82/187243582.db2.gz CCUZQUWYXQKIOK-UHFFFAOYSA-N 0 0 225.129 3.700 50 30 BHEARN CCCCCCCCOC(=O)[C@@H](C)CC ZINC000086022659 574416928 /nfs/dbraw/zinc/41/69/28/574416928.db2.gz BCOJVEMHTBSAOE-LBPRGKRZSA-N 0 0 214.349 3.936 50 30 endogenous,in-man BHEARN CCCCCCCCOC(=O)[C@H](C)CC ZINC000086022662 574416922 /nfs/dbraw/zinc/41/69/22/574416922.db2.gz BCOJVEMHTBSAOE-GFCCVEGCSA-N 0 0 214.349 3.936 50 30 endogenous,in-man BHEARN C[C@H]1CC(=O)C2=C1CC(C)(C)C[C@@H]1C[C@@]21C ZINC000086068392 323237289 /nfs/dbraw/zinc/23/72/89/323237289.db2.gz MNXOCGDNDRLBMZ-FEUHOPSXSA-N 0 0 218.340 3.738 50 30 BHEARN C[C@H]1CC(=O)C2=C1CC(C)(C)C[C@H]1C[C@@]21C ZINC000086068397 323237218 /nfs/dbraw/zinc/23/72/18/323237218.db2.gz MNXOCGDNDRLBMZ-AMJWSMQMSA-N 0 0 218.340 3.738 50 30 BHEARN CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F ZINC000088241159 168416235 /nfs/dbraw/zinc/41/62/35/168416235.db2.gz RTGGFPLAKRCINA-UHFFFAOYSA-N 0 0 248.088 3.865 50 30 BHEARN CCCCCCCCCC[NH2+]CCCC(=O)[O-] ZINC000088378988 383899165 /nfs/dbraw/zinc/89/91/65/383899165.db2.gz GYQWPFJAXHJVBN-UHFFFAOYSA-N 0 0 243.391 3.582 50 30 BHEARN C=CCNc1ccccc1S[C@@H](C)CC#N ZINC000089105158 135529747 /nfs/dbraw/zinc/52/97/47/135529747.db2.gz HRMKCNPOGNKITC-NSHDSACASA-N 0 0 232.352 3.679 50 30 BHEARN C=CCNc1ccccc1S[C@H](C)CC#N ZINC000089105159 345946380 /nfs/dbraw/zinc/94/63/80/345946380.db2.gz HRMKCNPOGNKITC-LLVKDONJSA-N 0 0 232.352 3.679 50 30 BHEARN COCc1ccc(SCCCCC#N)cc1 ZINC000089420343 644550231 /nfs/dbraw/zinc/55/02/31/644550231.db2.gz JKBWBBLTCDRQOP-UHFFFAOYSA-N 0 0 235.352 3.619 50 30 BHEARN CC(C)(C)c1cnc(SCCCCC#N)o1 ZINC000089725212 187798899 /nfs/dbraw/zinc/79/88/99/187798899.db2.gz DJUVVIHVQMPISL-UHFFFAOYSA-N 0 0 238.356 3.758 50 30 BHEARN Oc1ccccc1/C=N/c1ccc(F)c(Cl)c1 ZINC000090719328 183299114 /nfs/dbraw/zinc/29/91/14/183299114.db2.gz YQJKZORFKYYLMC-LZYBPNLTSA-N 0 0 249.672 3.935 50 30 BHEARN Fc1ccc(OC(F)(F)F)cc1C(F)(F)F ZINC000095215501 384366991 /nfs/dbraw/zinc/36/69/91/384366991.db2.gz DQIYYUNIGHKJQR-UHFFFAOYSA-N 0 0 248.097 3.743 50 30 BHEARN Fc1c(OC(F)(F)F)cccc1C(F)(F)F ZINC000095215572 384366232 /nfs/dbraw/zinc/36/62/32/384366232.db2.gz QLXWMLUQVWQWHE-UHFFFAOYSA-N 0 0 248.097 3.743 50 30 BHEARN Fc1ccc(C(F)(F)F)cc1OC(F)(F)F ZINC000095215634 180962324 /nfs/dbraw/zinc/96/23/24/180962324.db2.gz AQMYYOPBXPWELN-UHFFFAOYSA-N 0 0 248.097 3.743 50 30 BHEARN Fc1cc(OC(F)(F)F)cc(C(F)(F)F)c1 ZINC000095215696 384368591 /nfs/dbraw/zinc/36/85/91/384368591.db2.gz RJRRIPMESUHWEC-UHFFFAOYSA-N 0 0 248.097 3.743 50 30 BHEARN Cc1ccc([C@@H](C#N)c2ccccc2)c(C)c1 ZINC000095221328 384369174 /nfs/dbraw/zinc/36/91/74/384369174.db2.gz MUZOOZSDJFIEBR-INIZCTEOSA-N 0 0 221.303 3.959 50 30 BHEARN Cc1ccc([C@H](C#N)c2ccccc2)c(C)c1 ZINC000095221330 384368220 /nfs/dbraw/zinc/36/82/20/384368220.db2.gz MUZOOZSDJFIEBR-MRXNPFEDSA-N 0 0 221.303 3.959 50 30 BHEARN CC(C)(C#N)CCCSc1cccc(C#N)c1 ZINC000095412694 388766701 /nfs/dbraw/zinc/76/67/01/388766701.db2.gz VJPHVTWNHGLNMN-UHFFFAOYSA-N 0 0 244.363 3.980 50 30 BHEARN C=CCCS[C@H](C)c1nnc(CC(C)C)o1 ZINC000095412920 166293628 /nfs/dbraw/zinc/29/36/28/166293628.db2.gz RUAPLPRJVMJMSO-SNVBAGLBSA-N 0 0 240.372 3.638 50 30 BHEARN C=CCCS[C@@H](C)c1nnc(CC(C)C)o1 ZINC000095412921 166293474 /nfs/dbraw/zinc/29/34/74/166293474.db2.gz RUAPLPRJVMJMSO-JTQLQIEISA-N 0 0 240.372 3.638 50 30 BHEARN Cc1ccc(/N=C\c2ccccc2O)c(C)c1 ZINC000095481356 178359214 /nfs/dbraw/zinc/35/92/14/178359214.db2.gz VFRXKYARSDMXBQ-YBEGLDIGSA-N 0 0 225.291 3.760 50 30 BHEARN CCOc1ccc(/N=C\c2ccccc2O)cc1 ZINC000095481357 388776228 /nfs/dbraw/zinc/77/62/28/388776228.db2.gz IJWFUEBTMMXDMR-WJDWOHSUSA-N 0 0 241.290 3.542 50 30 BHEARN Cc1nc2cc(C#N)ccc2n1C1CCCCC1 ZINC000095496044 180075630 /nfs/dbraw/zinc/07/56/30/180075630.db2.gz BBXHNJQMXJUDEF-UHFFFAOYSA-N 0 0 239.322 3.722 50 30 BHEARN Cc1ccc(C(=O)/C=C2\CC=CS2)cc1 ZINC000095616612 178369274 /nfs/dbraw/zinc/36/92/74/178369274.db2.gz PVJIXKBKBXKUDM-FMIVXFBMSA-N 0 0 216.305 3.712 50 30 BHEARN Oc1ccccc1/C=N/c1ccccc1Cl ZINC000095617087 183300007 /nfs/dbraw/zinc/30/00/07/183300007.db2.gz RJZYMXSMSDKXBO-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN CCCCCCCC[C@@H](O)C(F)(F)F ZINC000095676560 168654005 /nfs/dbraw/zinc/65/40/05/168654005.db2.gz FZHCYMPYGWJDQU-SECBINFHSA-N 0 0 212.255 3.660 50 30 BHEARN C=C[C@@](F)(C(F)(F)F)C(F)(F)C(F)(F)F ZINC000095682082 188500170 /nfs/dbraw/zinc/50/01/70/188500170.db2.gz GBZVNPLYXNEEFL-VKHMYHEASA-N 0 0 246.072 3.641 50 30 BHEARN N#CC1(c2ccc(OCc3ccccc3)cc2)CC1 ZINC000095705256 181031650 /nfs/dbraw/zinc/03/16/50/181031650.db2.gz KFDGXNABDPORRJ-UHFFFAOYSA-N 0 0 249.313 3.821 50 30 BHEARN CCCCCCCC(=O)Nc1ccc(OC)cc1 ZINC000095740370 519964968 /nfs/dbraw/zinc/96/49/68/519964968.db2.gz GSPOLECTAMIHPM-UHFFFAOYSA-N 0 0 249.354 3.994 50 30 BHEARN CCCCCCCCCCOCCCCO ZINC000095831576 168650036 /nfs/dbraw/zinc/65/00/36/168650036.db2.gz XFAINZYOLTZQEX-UHFFFAOYSA-N 0 0 230.392 3.916 50 30 BHEARN CCc1ccc(/N=C/c2ccccc2O)cc1 ZINC000095851152 387006436 /nfs/dbraw/zinc/00/64/36/387006436.db2.gz OLUGVEIBZJDJFG-LFIBNONCSA-N 0 0 225.291 3.705 50 30 BHEARN CSc1cccc(/N=C/c2ccccc2O)c1 ZINC000095851156 384403307 /nfs/dbraw/zinc/40/33/07/384403307.db2.gz YAGFWFKGIJYKRQ-XNTDXEJSSA-N 0 0 243.331 3.865 50 30 BHEARN Oc1ccccc1/C=N/c1cccc(Cl)c1 ZINC000095851243 183300209 /nfs/dbraw/zinc/30/02/09/183300209.db2.gz LNPIEQXKHFAABI-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN Cc1nc(SCCCCC#N)n(C2CC2)c1C ZINC000095966688 180031434 /nfs/dbraw/zinc/03/14/34/180031434.db2.gz GBFRRCUCRDVDKU-UHFFFAOYSA-N 0 0 249.383 3.621 50 30 BHEARN C=C(C)C[C@H]1CC[C@]2(C)[C@@H]1C(=C)CC[C@H]2O ZINC000096023824 386580652 /nfs/dbraw/zinc/58/06/52/386580652.db2.gz HLVNRJLLBUWVCO-TUVASFSCSA-N 0 0 220.356 3.696 50 30 BHEARN CC(C)(C)N/N=C/c1c(Cl)cccc1Cl ZINC000096027877 344365816 /nfs/dbraw/zinc/36/58/16/344365816.db2.gz VRHALVIBBVOQSZ-VGOFMYFVSA-N 0 0 245.153 3.715 50 30 BHEARN N#CCc1ccc(C(F)(F)F)c(Cl)c1F ZINC000096029420 187289086 /nfs/dbraw/zinc/28/90/86/187289086.db2.gz VVZMMFREJMQMLX-UHFFFAOYSA-N 0 0 237.583 3.564 50 30 BHEARN N#CCc1cc(F)c(Cl)c(C(F)(F)F)c1 ZINC000096029425 181048153 /nfs/dbraw/zinc/04/81/53/181048153.db2.gz IZHBBSWOXUUPGQ-UHFFFAOYSA-N 0 0 237.583 3.564 50 30 BHEARN Oc1ccc(Cl)cc1/C=N/c1ccccc1 ZINC000096034877 183273260 /nfs/dbraw/zinc/27/32/60/183273260.db2.gz USHSXCMBQPJHEF-OQLLNIDSSA-N 0 0 231.682 3.796 50 30 BHEARN N#Cc1cccc(/C=C\C(=O)c2ccsc2)c1 ZINC000096035632 181135005 /nfs/dbraw/zinc/13/50/05/181135005.db2.gz YHTAFAPALDCBMG-PLNGDYQASA-N 0 0 239.299 3.516 50 30 BHEARN N#Cc1ccc(/C=C\C(=O)c2ccsc2)cc1 ZINC000096035633 206044120 /nfs/dbraw/zinc/04/41/20/206044120.db2.gz VSUJHQFYOZUNQU-WAYWQWQTSA-N 0 0 239.299 3.516 50 30 BHEARN N#Cc1cccc(/C=C\c2nc3ccccc3o2)c1 ZINC000096129695 181134658 /nfs/dbraw/zinc/13/46/58/181134658.db2.gz NOQOTTGJSAAKDQ-HJWRWDBZSA-N 0 0 246.269 3.870 50 30 BHEARN CC(=O)C=C(C)Nc1ccc(C(F)(F)F)cc1 ZINC000096169038 188321352 /nfs/dbraw/zinc/32/13/52/188321352.db2.gz OHQWNQHHDXATNG-FPLPWBNLSA-N 0 0 243.228 3.610 50 30 BHEARN Cc1ccc(/C(=N\O)c2ccccc2)cc1C ZINC000096186655 178351321 /nfs/dbraw/zinc/35/13/21/178351321.db2.gz JBFRSULLPBRHSX-NXVVXOECSA-N 0 0 225.291 3.530 50 30 BHEARN Cc1cc(C)cc(Oc2ccccc2/C=N\O)c1 ZINC000096190171 388811018 /nfs/dbraw/zinc/81/10/18/388811018.db2.gz DQFGOUPURYYCII-YBEGLDIGSA-N 0 0 241.290 3.904 50 30 BHEARN Cc1ccc(/C=N/c2ccccc2C#N)s1 ZINC000096254682 188320958 /nfs/dbraw/zinc/32/09/58/188320958.db2.gz DWURSIIDCCTTQW-OQLLNIDSSA-N 0 0 226.304 3.679 50 30 BHEARN O=C(/C=C\c1cccc(Cl)c1)c1ccco1 ZINC000096298498 181849876 /nfs/dbraw/zinc/84/98/76/181849876.db2.gz DSWLLQZGSLGKPU-SREVYHEPSA-N 0 0 232.666 3.829 50 30 BHEARN Cc1cc(C(=O)/C=C\c2cccnc2)c(C)s1 ZINC000096305148 188452473 /nfs/dbraw/zinc/45/24/73/188452473.db2.gz GNXJXCNUFWZBHG-WAYWQWQTSA-N 0 0 243.331 3.656 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2cccnc2)cc1C ZINC000096399852 178370134 /nfs/dbraw/zinc/37/01/34/178370134.db2.gz CDCRKULQGBGTBT-VURMDHGXSA-N 0 0 237.302 3.595 50 30 BHEARN O=C(/C=C/C=C\c1ccccc1)c1cccnc1 ZINC000096400925 343717378 /nfs/dbraw/zinc/71/73/78/343717378.db2.gz QZADRPKABXGFBE-WNEGIOFOSA-N 0 0 235.286 3.534 50 30 BHEARN C=CCCC(=O)N1CC[C@@H]1c1ccc(Cl)cc1 ZINC000096426802 188189022 /nfs/dbraw/zinc/18/90/22/188189022.db2.gz VCHPVMBFRISPFS-CYBMUJFWSA-N 0 0 249.741 3.580 50 30 BHEARN C=CCCC(=O)N1CC[C@H]1c1ccc(Cl)cc1 ZINC000096426803 188188430 /nfs/dbraw/zinc/18/84/30/188188430.db2.gz VCHPVMBFRISPFS-ZDUSSCGKSA-N 0 0 249.741 3.580 50 30 BHEARN C=C(C)CSCc1nnc(-c2ccccc2)o1 ZINC000096448040 188188402 /nfs/dbraw/zinc/18/84/02/188188402.db2.gz KOKWJFUNYXNPPQ-UHFFFAOYSA-N 0 0 246.335 3.546 50 30 BHEARN Cc1nc(SCCCCC#N)sc1C ZINC000096475499 180030918 /nfs/dbraw/zinc/03/09/18/180030918.db2.gz CHZKSQQFLOGVSE-UHFFFAOYSA-N 0 0 226.370 3.546 50 30 BHEARN O=C(/C=C\c1ccc(Cl)cc1)c1cccnc1 ZINC000096481765 181847660 /nfs/dbraw/zinc/84/76/60/181847660.db2.gz FSCXVFQUEGRJLW-YVMONPNESA-N 0 0 243.693 3.631 50 30 BHEARN O=C(/C=C\c1ccccc1Cl)c1ccc[nH]1 ZINC000096551539 385300944 /nfs/dbraw/zinc/30/09/44/385300944.db2.gz XSOAGLJGAHVYSG-FPLPWBNLSA-N 0 0 231.682 3.564 50 30 BHEARN N#Cc1ccc(C(=O)/C=C\c2ccsc2)cc1 ZINC000096766312 181096889 /nfs/dbraw/zinc/09/68/89/181096889.db2.gz PEQOWDPLGSMOGI-UTCJRWHESA-N 0 0 239.299 3.516 50 30 BHEARN Cc1cccc(/C=C\C(=O)c2cccs2)c1 ZINC000096766389 188017013 /nfs/dbraw/zinc/01/70/13/188017013.db2.gz LJFHGFFCZUZIHT-FPLPWBNLSA-N 0 0 228.316 3.953 50 30 BHEARN Cc1cc(C(=O)/C=C\c2ccccc2)c(C)o1 ZINC000096891305 187976602 /nfs/dbraw/zinc/97/66/02/187976602.db2.gz LIXUYDYUAKRDOB-HJWRWDBZSA-N 0 0 226.275 3.793 50 30 BHEARN Cc1cc(C(=O)/C=C\c2cccc(F)c2)c(C)o1 ZINC000096891405 188148035 /nfs/dbraw/zinc/14/80/35/188148035.db2.gz VJQJWNSYQVBTRY-SREVYHEPSA-N 0 0 244.265 3.932 50 30 BHEARN CCCC/C(=N\O)c1c(C)[nH]c2ccccc21 ZINC000096901204 384483073 /nfs/dbraw/zinc/48/30/73/384483073.db2.gz IZAYOHPZFKUEJI-DTQAZKPQSA-N 0 0 230.311 3.845 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2ccccc2C)o1 ZINC000096920971 178370483 /nfs/dbraw/zinc/37/04/83/178370483.db2.gz KNGXJZPMJHYGEK-HJWRWDBZSA-N 0 0 226.275 3.793 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2ccccc2F)o1 ZINC000096930423 178369846 /nfs/dbraw/zinc/36/98/46/178369846.db2.gz RTSRDSWVEFGWAF-FPLPWBNLSA-N 0 0 230.238 3.623 50 30 BHEARN N#Cc1cccc(/C=C\C(=O)c2cccs2)c1 ZINC000096939520 181134147 /nfs/dbraw/zinc/13/41/47/181134147.db2.gz ZHEADEUBBULVDQ-SREVYHEPSA-N 0 0 239.299 3.516 50 30 BHEARN C[C@H]([NH2+]Cc1ccsc1)c1ccc(C#N)s1 ZINC000097032139 384292645 /nfs/dbraw/zinc/29/26/45/384292645.db2.gz WJPPCXYHXQTVTD-VIFPVBQESA-N 0 0 248.376 3.532 50 30 BHEARN Cc1cc(CNc2ccc(CC#N)cc2)c(C)o1 ZINC000097115656 178043723 /nfs/dbraw/zinc/04/37/23/178043723.db2.gz ITJQWLPRTQOAGE-UHFFFAOYSA-N 0 0 240.306 3.575 50 30 BHEARN Cc1ncc(SCc2ccccc2)cc1C#N ZINC000097139039 180172862 /nfs/dbraw/zinc/17/28/62/180172862.db2.gz YCVFFCHBQYSAAP-UHFFFAOYSA-N 0 0 240.331 3.554 50 30 BHEARN N#Cc1cccc(C(=O)/C=C\c2ccsc2)c1 ZINC000097152377 181134233 /nfs/dbraw/zinc/13/42/33/181134233.db2.gz MCLXLGZTSPWSFY-PLNGDYQASA-N 0 0 239.299 3.516 50 30 BHEARN N#Cc1cccc(C(=O)/C=C\c2cccs2)c1 ZINC000097152381 181134424 /nfs/dbraw/zinc/13/44/24/181134424.db2.gz IQKOTBXQWBOWPI-SREVYHEPSA-N 0 0 239.299 3.516 50 30 BHEARN C(#Cc1ccccc1)/C=C\c1ccccc1 ZINC000097324122 166225908 /nfs/dbraw/zinc/22/59/08/166225908.db2.gz LHNRWGOBPNCPKQ-QPEQYQDCSA-N 0 0 204.272 3.752 50 30 BHEARN Cc1ccc(/C=C\C(=O)c2cccs2)o1 ZINC000097472325 178357923 /nfs/dbraw/zinc/35/79/23/178357923.db2.gz LZBVVVYKXVTRGU-SREVYHEPSA-N 0 0 218.277 3.546 50 30 BHEARN CSc1ccc(C(=O)/C=C\c2ccco2)cc1 ZINC000097475313 188017959 /nfs/dbraw/zinc/01/79/59/188017959.db2.gz SMUJMXAEMNIVGX-TWGQIWQCSA-N 0 0 244.315 3.898 50 30 BHEARN Cc1cccc(/C=C\C(=O)c2ccsc2)c1 ZINC000097600885 384240710 /nfs/dbraw/zinc/24/07/10/384240710.db2.gz YHDUEVFHFFKWCP-WAYWQWQTSA-N 0 0 228.316 3.953 50 30 BHEARN CCCCCCCOc1ccc(NC(C)=O)cc1 ZINC000097940407 168657023 /nfs/dbraw/zinc/65/70/23/168657023.db2.gz VAGVVTDVWFJIGT-UHFFFAOYSA-N 0 0 249.354 3.994 50 30 BHEARN CCCCCCCCNC(=O)c1ccoc1C ZINC000097941741 520036133 /nfs/dbraw/zinc/03/61/33/520036133.db2.gz HPPGKWPVGYEEJR-UHFFFAOYSA-N 0 0 237.343 3.678 50 30 BHEARN CCCCCCCCNC(=O)c1ccc(C)o1 ZINC000097941742 520035805 /nfs/dbraw/zinc/03/58/05/520035805.db2.gz GHSVLZZOKQFUHQ-UHFFFAOYSA-N 0 0 237.343 3.678 50 30 BHEARN CCCCCCCC(=O)NCc1cccs1 ZINC000097941746 519964038 /nfs/dbraw/zinc/96/40/38/519964038.db2.gz HFSWXLSOAUQOBG-UHFFFAOYSA-N 0 0 239.384 3.725 50 30 BHEARN CCCCCCCC(=O)N1C[C@H](C)C[C@H](C)C1 ZINC000097941747 519960831 /nfs/dbraw/zinc/96/08/31/519960831.db2.gz OLVBURAPRRNHHN-OKILXGFUSA-N 0 0 239.403 3.851 50 30 BHEARN CCCCCCCC(=O)N1C[C@@H](C)C[C@H](C)C1 ZINC000097941748 519961576 /nfs/dbraw/zinc/96/15/76/519961576.db2.gz OLVBURAPRRNHHN-KBPBESRZSA-N 0 0 239.403 3.851 50 30 BHEARN CCCCCCCC(=O)N1C[C@H](C)C[C@@H](C)C1 ZINC000097941749 519960386 /nfs/dbraw/zinc/96/03/86/519960386.db2.gz OLVBURAPRRNHHN-ZIAGYGMSSA-N 0 0 239.403 3.851 50 30 BHEARN CCCCCCCC/N=C/c1ccccn1 ZINC000097944276 519971811 /nfs/dbraw/zinc/97/18/11/519971811.db2.gz XTOAVCKZNAHVEP-FYWRMAATSA-N 0 0 218.344 3.861 50 30 BHEARN CCCCCCCC(=O)Nc1ccccc1O ZINC000097972965 384387264 /nfs/dbraw/zinc/38/72/64/384387264.db2.gz ZHOLCLVRASLTKE-UHFFFAOYSA-N 0 0 235.327 3.691 50 30 BHEARN Cc1ccc(/C=C2/Cc3ccccc3C2=O)s1 ZINC000097993020 178355389 /nfs/dbraw/zinc/35/53/89/178355389.db2.gz VTUIMBPHFUKCJQ-XFXZXTDPSA-N 0 0 240.327 3.879 50 30 BHEARN Cc1ccccc1C(=O)/C=C\c1ccc(C#N)cc1 ZINC000097993497 642653084 /nfs/dbraw/zinc/65/30/84/642653084.db2.gz IIIWSWXNUTZKBC-KHPPLWFESA-N 0 0 247.297 3.763 50 30 BHEARN C[C@H](Sc1ccc(C#N)cn1)c1cccs1 ZINC000098012589 177029191 /nfs/dbraw/zinc/02/91/91/177029191.db2.gz DWQDJPSFRSNJPX-VIFPVBQESA-N 0 0 246.360 3.868 50 30 BHEARN C[C@@H](Sc1ccc(C#N)cn1)c1cccs1 ZINC000098012590 176009624 /nfs/dbraw/zinc/00/96/24/176009624.db2.gz DWQDJPSFRSNJPX-SECBINFHSA-N 0 0 246.360 3.868 50 30 BHEARN O=C(/C=C\c1cccnc1)c1cc2ccccc2o1 ZINC000098053775 527658941 /nfs/dbraw/zinc/65/89/41/527658941.db2.gz RDRLINCRIZLDPY-FPLPWBNLSA-N 0 0 249.269 3.724 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2cccs2)o1 ZINC000098054042 526014397 /nfs/dbraw/zinc/01/43/97/526014397.db2.gz QPXDKTVOMRXGRK-WAYWQWQTSA-N 0 0 218.277 3.546 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2ccsc2)o1 ZINC000098054043 178370650 /nfs/dbraw/zinc/37/06/50/178370650.db2.gz NSBJSAKJDXUGPW-ARJAWSKDSA-N 0 0 218.277 3.546 50 30 BHEARN Cc1ccc(C(=O)/C=C\c2ccc(Cl)nc2)o1 ZINC000098056290 178369897 /nfs/dbraw/zinc/36/98/97/178369897.db2.gz ADJWMUHVMJPZKM-HYXAFXHYSA-N 0 0 247.681 3.533 50 30 BHEARN O=C(/C=C\c1ccc(Cl)s1)c1ccco1 ZINC000098059354 181848697 /nfs/dbraw/zinc/84/86/97/181848697.db2.gz FKOSHNCMYKINRC-HYXAFXHYSA-N 0 0 238.695 3.891 50 30 BHEARN CC(C)Cc1ccc([C@](C)(F)C#N)cc1 ZINC000098174932 519451050 /nfs/dbraw/zinc/45/10/50/519451050.db2.gz SWFXISGFNZTIJA-CYBMUJFWSA-N 0 0 205.276 3.593 50 30 BHEARN CC(C)Cc1ccc([C@@](C)(F)C#N)cc1 ZINC000098174933 519448484 /nfs/dbraw/zinc/44/84/84/519448484.db2.gz SWFXISGFNZTIJA-ZDUSSCGKSA-N 0 0 205.276 3.593 50 30 BHEARN C=C(C)CP(=O)(OC(C)C)OC(C)C ZINC000098175083 187363290 /nfs/dbraw/zinc/36/32/90/187363290.db2.gz BPPQRXQTGVSPHE-UHFFFAOYSA-N 0 0 220.249 3.606 50 30 BHEARN C=C(CCC=C(C)C)C1(O)CCCCC1 ZINC000098175085 187873651 /nfs/dbraw/zinc/87/36/51/187873651.db2.gz JSWFUQAYOXGPLB-UHFFFAOYSA-N 0 0 208.345 3.984 50 30 BHEARN CC(=O)/C(C)=C/[C@@H]1C(C)=CCCC1(C)C ZINC000100004273 574417192 /nfs/dbraw/zinc/41/71/92/574417192.db2.gz JRJBVWJSTHECJK-YGNAEDSMSA-N 0 0 206.329 3.904 50 30 endogenous,in-man BHEARN CC(=O)/C(C)=C/[C@H]1C(C)=CCCC1(C)C ZINC000100004275 574417196 /nfs/dbraw/zinc/41/71/96/574417196.db2.gz JRJBVWJSTHECJK-STRFDMGBSA-N 0 0 206.329 3.904 50 30 endogenous,in-man BHEARN Cc1ccc(/C=N/c2cc(C)ccc2O)s1 ZINC000100007145 384608049 /nfs/dbraw/zinc/60/80/49/384608049.db2.gz WQCATVVBVTULPD-RIYZIHGNSA-N 0 0 231.320 3.821 50 30 BHEARN CSc1scc2c1/C(=N\O)CC(C)(C)C2 ZINC000100016220 384609241 /nfs/dbraw/zinc/60/92/41/384609241.db2.gz MSRIAXHKDICKTA-WQLSENKSSA-N 0 0 241.381 3.621 50 30 BHEARN FC(F)(F)/C(Cl)=N\c1ccccc1 ZINC000100020614 384609139 /nfs/dbraw/zinc/60/91/39/384609139.db2.gz UKKALSJSKAHGTL-NTUHNPAUSA-N 0 0 207.582 3.518 50 30 BHEARN FC(F)(F)/C(Cl)=N/c1ccccc1 ZINC000100020616 384609096 /nfs/dbraw/zinc/60/90/96/384609096.db2.gz UKKALSJSKAHGTL-QPEQYQDCSA-N 0 0 207.582 3.518 50 30 BHEARN CCCCCCCOc1cccc(C=O)c1 ZINC000100020699 384609061 /nfs/dbraw/zinc/60/90/61/384609061.db2.gz KROMBKWOHQBNBR-UHFFFAOYSA-N 0 0 220.312 3.848 50 30 BHEARN COc1ccc(/N=C(\Cl)C(F)(F)F)cc1 ZINC000100023992 175049587 /nfs/dbraw/zinc/04/95/87/175049587.db2.gz CIRVADWNFWYATJ-ZSOIEALJSA-N 0 0 237.608 3.526 50 30 BHEARN CCCCCCCCCC[C@@H]1COC(=O)N1 ZINC000100024660 520025926 /nfs/dbraw/zinc/02/59/26/520025926.db2.gz IUWVYVOQTFVXKL-GFCCVEGCSA-N 0 0 227.348 3.626 50 30 BHEARN CCCCCCCCCC[C@H]1COC(=O)N1 ZINC000100024663 520026414 /nfs/dbraw/zinc/02/64/14/520026414.db2.gz IUWVYVOQTFVXKL-LBPRGKRZSA-N 0 0 227.348 3.626 50 30 BHEARN Cc1cc(/N=C/c2ccccc2O)ccc1F ZINC000100037312 384611398 /nfs/dbraw/zinc/61/13/98/384611398.db2.gz SJLQVWCRYZASLY-CXUHLZMHSA-N 0 0 229.254 3.590 50 30 BHEARN Cc1ccc(/N=C/c2ccccc2O)c(F)c1 ZINC000100037361 178359620 /nfs/dbraw/zinc/35/96/20/178359620.db2.gz GELNGPWSOBWSSS-CXUHLZMHSA-N 0 0 229.254 3.590 50 30 BHEARN Oc1ccccc1/C=N/c1cc(F)ccc1Cl ZINC000100037365 183299419 /nfs/dbraw/zinc/29/94/19/183299419.db2.gz JKSLSGYMRMRDMT-LZYBPNLTSA-N 0 0 249.672 3.935 50 30 BHEARN CSc1ccc(/N=C/c2ccccc2O)cc1 ZINC000100037371 384610889 /nfs/dbraw/zinc/61/08/89/384610889.db2.gz WKSZACZFFDBTNB-XNTDXEJSSA-N 0 0 243.331 3.865 50 30 BHEARN Oc1ccccc1/C=N/c1ccc2c(c1)CCC2 ZINC000100037378 183300001 /nfs/dbraw/zinc/30/00/01/183300001.db2.gz CUBNDWWMCBJZBL-GZTJUZNOSA-N 0 0 237.302 3.632 50 30 BHEARN O/N=C/c1c2ccccc2cc2ccccc21 ZINC000100041678 527589760 /nfs/dbraw/zinc/58/97/60/527589760.db2.gz HLGMTCSSRBPNOQ-MHWRWJLKSA-N 0 0 221.259 3.801 50 30 BHEARN CCCCCCCNC(=O)Nc1ccccc1 ZINC000100041771 322972820 /nfs/dbraw/zinc/97/28/20/322972820.db2.gz SLJVDMLDTRKNTN-UHFFFAOYSA-N 0 0 234.343 3.779 50 30 BHEARN CCn1c2ccccc2c2cc(/C=N/O)ccc21 ZINC000100044146 172149187 /nfs/dbraw/zinc/14/91/87/172149187.db2.gz FTCBKTWYMQRPFV-MHWRWJLKSA-N 0 0 238.290 3.623 50 30 BHEARN FC(F)(F)C=C(C(F)(F)F)C(F)(F)F ZINC000100044343 384612481 /nfs/dbraw/zinc/61/24/81/384612481.db2.gz ZBKIRWGFFLBFDX-UHFFFAOYSA-N 0 0 232.045 3.600 50 30 BHEARN CCC(=O)/C=C/[C@H]1C(C)=CCCC1(C)C ZINC000100047769 168197209 /nfs/dbraw/zinc/19/72/09/168197209.db2.gz VPKMGDRERYMTJX-XEHSLEBBSA-N 0 0 206.329 3.904 50 30 endogenous,in-man BHEARN CCCCCCCC(=O)c1ccccn1 ZINC000100071106 519969716 /nfs/dbraw/zinc/96/97/16/519969716.db2.gz VGFPXTCFKYJHMO-UHFFFAOYSA-N 0 0 205.301 3.625 50 30 BHEARN CC(C)(C)c1cc(/C=N/O)cc(C(C)(C)C)c1O ZINC000100073678 384614207 /nfs/dbraw/zinc/61/42/07/384614207.db2.gz MHAZQZQNQAMVMT-CXUHLZMHSA-N 0 0 249.354 3.795 50 30 BHEARN CC(C)(/C=N/O)Sc1ccc(Cl)cc1 ZINC000100079569 384617189 /nfs/dbraw/zinc/61/71/89/384617189.db2.gz OBKJMXXKBVEBMU-KPKJPENVSA-N 0 0 229.732 3.671 50 30 BHEARN CCCCCCCOC(=O)c1ccccc1O ZINC000100080978 520062448 /nfs/dbraw/zinc/06/24/48/520062448.db2.gz UGHVXXDQKXLCID-UHFFFAOYSA-N 0 0 236.311 3.519 50 30 BHEARN CC(C)/C=C1\CCc2c3ccccc3[nH]c2C1=O ZINC000100083183 191062157 /nfs/dbraw/zinc/06/21/57/191062157.db2.gz CHJUVFADUKHSOH-PKNBQFBNSA-N 0 0 239.318 3.879 50 30 BHEARN CC(C)N=Cc1[nH]c(-c2ccccc2)nc1Cl ZINC000100086703 191062143 /nfs/dbraw/zinc/06/21/43/191062143.db2.gz QLMHASHQHUSZHA-OVCLIPMQSA-N 0 0 247.729 3.557 50 30 BHEARN Cc1ccc(/N=C/c2cccs2)cc1C#N ZINC000100102757 178360223 /nfs/dbraw/zinc/36/02/23/178360223.db2.gz LTJRFGOPDBBDRC-OQLLNIDSSA-N 0 0 226.304 3.679 50 30 BHEARN Cc1ccc(/C=N/c2sccc2C#N)cc1 ZINC000100141123 187290568 /nfs/dbraw/zinc/29/05/68/187290568.db2.gz PLMNWSRRLPBNNI-OQLLNIDSSA-N 0 0 226.304 3.679 50 30 BHEARN Cc1ccc(/C=N/c2ccc(Cl)cn2)cc1 ZINC000100141177 384619202 /nfs/dbraw/zinc/61/92/02/384619202.db2.gz XJTXLCKSFZTYBD-OVCLIPMQSA-N 0 0 230.698 3.794 50 30 BHEARN Cc1ccc(/N=C/c2c[nH]c3ccccc23)nc1 ZINC000100146962 178360405 /nfs/dbraw/zinc/36/04/05/178360405.db2.gz AGSYJSJTIZKRMP-VCHYOVAHSA-N 0 0 235.290 3.622 50 30 BHEARN CC(C)c1ccc(C2CC(=O)CC(=O)C2)cc1 ZINC000100152853 384621044 /nfs/dbraw/zinc/62/10/44/384621044.db2.gz RXEIWXKGLKGRIR-ZDUSSCGKSA-N 0 0 230.307 3.698 50 30 BHEARN Cc1oc(/N=C/c2ccccc2)c(C#N)c1C ZINC000100174828 384621108 /nfs/dbraw/zinc/62/11/08/384621108.db2.gz CBCPVLGHKBPZSK-CXUHLZMHSA-N 0 0 224.263 3.519 50 30 BHEARN Cc1ccc(NC=CC(=O)c2ccccc2)cc1 ZINC000100244823 383993559 /nfs/dbraw/zinc/99/35/59/383993559.db2.gz WXMFJROKVKURNG-VAWYXSNFSA-N 0 0 237.302 3.804 50 30 BHEARN Cc1ccc(/C=C2/Nc3ccccc3C2=O)cc1 ZINC000100251152 178356184 /nfs/dbraw/zinc/35/61/84/178356184.db2.gz LSSJMZKOASZVNW-XNTDXEJSSA-N 0 0 235.286 3.644 50 30 BHEARN O/N=C(\C=C\c1ccccc1)c1ccccc1 ZINC000100287014 384630336 /nfs/dbraw/zinc/63/03/36/384630336.db2.gz IXQYPXRYRSEMAA-YBAIQQBHSA-N 0 0 223.275 3.578 50 30 BHEARN CCC1C=C(C=NC2CCCCC2)C(=O)S1 ZINC000100287538 384189337 /nfs/dbraw/zinc/18/93/37/384189337.db2.gz YXMAXVKXWVMHSZ-NTEUORMPSA-N 0 0 237.368 3.768 50 30 BHEARN S=C1SCC=C1C=NC1CCCCC1 ZINC000100287540 488039179 /nfs/dbraw/zinc/03/91/79/488039179.db2.gz LEXVJHQINZUQCI-XYOKQWHBSA-N 0 0 225.382 3.788 50 30 BHEARN CCC1=C/C(=C\N(C)c2ccccc2)C(=O)S1 ZINC000100288515 643248287 /nfs/dbraw/zinc/24/82/87/643248287.db2.gz SXHJFACKRQUEPO-ZHACJKMWSA-N 0 0 245.347 3.574 50 30 BHEARN CCCCCCCCCC(=O)c1ncco1 ZINC000100297792 519980363 /nfs/dbraw/zinc/98/03/63/519980363.db2.gz VDLVFIMMXLQMQA-UHFFFAOYSA-N 0 0 223.316 3.998 50 30 BHEARN CCCCCCCCC(=O)c1ncco1 ZINC000100299675 519975788 /nfs/dbraw/zinc/97/57/88/519975788.db2.gz TYIRJAPUCIYUKV-UHFFFAOYSA-N 0 0 209.289 3.608 50 30 BHEARN CCCCCCCC[C@@H]1CCCC(=O)O1 ZINC000100299808 384631670 /nfs/dbraw/zinc/63/16/70/384631670.db2.gz RZZLMGATMUAJPX-GFCCVEGCSA-N 0 0 212.333 3.833 50 30 BHEARN O=C(C=C(S)c1cccs1)c1ccccc1 ZINC000100301509 643259251 /nfs/dbraw/zinc/25/92/51/643259251.db2.gz UBPITSUDAXRIFD-XFXZXTDPSA-N 0 0 246.356 3.902 50 30 BHEARN CCCCCCCCO[C@H]1CCCCO1 ZINC000100313721 168654345 /nfs/dbraw/zinc/65/43/45/168654345.db2.gz YGDANXKCMJFKDT-CYBMUJFWSA-N 0 0 214.349 3.890 50 30 BHEARN CCCCCCCOC(=O)CC(C)C ZINC000100314182 387283885 /nfs/dbraw/zinc/28/38/85/387283885.db2.gz NPBMPHKEFVCCEY-UHFFFAOYSA-N 0 0 200.322 3.546 50 30 BHEARN O/N=C(/c1ccccc1)c1ccc(Cl)cc1 ZINC000100349467 384636032 /nfs/dbraw/zinc/63/60/32/384636032.db2.gz NIMKUYDSEKAHMG-SQFISAMPSA-N 0 0 231.682 3.567 50 30 BHEARN O=C(/C=C1\Cc2ccccc21)c1ccccc1 ZINC000100356476 384635962 /nfs/dbraw/zinc/63/59/62/384635962.db2.gz HWHZQTMEJCZCLM-SDNWHVSQSA-N 0 0 220.271 3.509 50 30 BHEARN CC(C)(C)/N=C/c1c(O)ccc2ccccc21 ZINC000100360760 384636510 /nfs/dbraw/zinc/63/65/10/384636510.db2.gz BLDDXCOQKAJFQV-MHWRWJLKSA-N 0 0 227.307 3.763 50 30 BHEARN CC(=O)C/C(C)=N/c1ccc(C(F)(F)F)cc1 ZINC000100380510 188503608 /nfs/dbraw/zinc/50/36/08/188503608.db2.gz XGQWIZYOHSRQEN-LZYBPNLTSA-N 0 0 243.228 3.777 50 30 BHEARN Cc1sc(/N=C/c2ccco2)c(C#N)c1C ZINC000100384848 180556242 /nfs/dbraw/zinc/55/62/42/180556242.db2.gz KOJHSKINTDESSL-VGOFMYFVSA-N 0 0 230.292 3.580 50 30 BHEARN Fc1ccc(/C=N/c2ccc(Cl)cn2)cc1 ZINC000100413627 384640110 /nfs/dbraw/zinc/64/01/10/384640110.db2.gz CJVCITPBPGXBPI-VIZOYTHASA-N 0 0 234.661 3.625 50 30 BHEARN C(=N\c1ccccc1)\c1c[nH]c2ccccc12 ZINC000100419846 385565508 /nfs/dbraw/zinc/56/55/08/385565508.db2.gz UWQHHVYCAQFAII-YBEGLDIGSA-N 0 0 220.275 3.919 50 30 BHEARN CCCCCCCCCCCCC(CO)CO ZINC000100479372 384642677 /nfs/dbraw/zinc/64/26/77/384642677.db2.gz YBTDSZAHFSIJBW-UHFFFAOYSA-N 0 0 244.419 3.898 50 30 BHEARN O=C(C=CNc1cccc(F)c1)c1cccs1 ZINC000100482639 384642741 /nfs/dbraw/zinc/64/27/41/384642741.db2.gz YGVAVKISCMUVEJ-SREVYHEPSA-N 0 0 247.294 3.696 50 30 BHEARN CCCCCCCCn1nc(C)cc1C ZINC000100484813 384643437 /nfs/dbraw/zinc/64/34/37/384643437.db2.gz BCDZDZCKKMRPKF-UHFFFAOYSA-N 0 0 208.349 3.860 50 30 BHEARN Oc1ccc2ccccc2c1/C=N/c1ccccn1 ZINC000100494311 183284326 /nfs/dbraw/zinc/28/43/26/183284326.db2.gz VXEIALPYLNOWSH-WOJGMQOQSA-N 0 0 248.285 3.691 50 30 BHEARN N#CC(=O)c1c2ccccc2cc2ccccc21 ZINC000100506288 181026783 /nfs/dbraw/zinc/02/67/83/181026783.db2.gz FMKFDGUBVPIERQ-UHFFFAOYSA-N 0 0 231.254 3.699 50 30 BHEARN Cc1ccc(/N=C/c2ccc([N+](=O)[O-])o2)cc1C ZINC000100528258 178359958 /nfs/dbraw/zinc/35/99/58/178359958.db2.gz BRGWDMZCJXGSMZ-RIYZIHGNSA-N 0 0 244.250 3.555 50 30 BHEARN CC(C)=CCC[C@@H](C)/N=C/c1ccccc1O ZINC000100562517 191063376 /nfs/dbraw/zinc/06/33/76/191063376.db2.gz VFWXIRLREKUQMU-KWWJGWKXSA-N 0 0 231.339 3.946 50 30 BHEARN CC(=O)C=C(C)Nc1ccc2ccccc2c1 ZINC000100667668 191063590 /nfs/dbraw/zinc/06/35/90/191063590.db2.gz UVDQODWGRZEDQC-LUAWRHEFSA-N 0 0 225.291 3.745 50 30 BHEARN CCC1=Nc2ccccc2N=C2CCCC(=O)C21 ZINC000100668937 387470915 /nfs/dbraw/zinc/47/09/15/387470915.db2.gz WJRLFMAKMWBQQZ-UHFFFAOYSA-N 0 0 240.306 3.602 50 30 BHEARN Cc1ccc(/N=C/c2ccc(N(C)C)cc2)cc1 ZINC000100707860 178359350 /nfs/dbraw/zinc/35/93/50/178359350.db2.gz FMUYBNRWFQLFLY-SFQUDFHCSA-N 0 0 238.334 3.812 50 30 BHEARN CC/C(=N\O)[C@@H]1C[C@H](C(C)C)CC=C1C ZINC000100735744 167820005 /nfs/dbraw/zinc/82/00/05/167820005.db2.gz GWZZSXIPTKSSME-PPKRYTBKSA-N 0 0 209.333 3.855 50 30 BHEARN CC/C(=N\O)[C@H]1C[C@H](C(C)C)CC=C1C ZINC000100735745 387472954 /nfs/dbraw/zinc/47/29/54/387472954.db2.gz GWZZSXIPTKSSME-WLLWQZAASA-N 0 0 209.333 3.855 50 30 BHEARN CC/C(=N\O)[C@@H]1C[C@@H](C(C)C)CC=C1C ZINC000100735748 387473728 /nfs/dbraw/zinc/47/37/28/387473728.db2.gz GWZZSXIPTKSSME-NSILYDBFSA-N 0 0 209.333 3.855 50 30 BHEARN CC/C(=N\O)[C@H]1C[C@@H](C(C)C)CC=C1C ZINC000100735749 387472745 /nfs/dbraw/zinc/47/27/45/387472745.db2.gz GWZZSXIPTKSSME-XILWIIGUSA-N 0 0 209.333 3.855 50 30 BHEARN C=C(C)[C@@H]1CCC(C)=C1CC/C(C)=N/O ZINC000100740905 387473584 /nfs/dbraw/zinc/47/35/84/387473584.db2.gz VFPXOSMLLKRTKH-SEVUAYLXSA-N 0 0 207.317 3.919 50 30 BHEARN C=C(C)[C@H]1CCC(C)=C1CC/C(C)=N/O ZINC000100740906 387473442 /nfs/dbraw/zinc/47/34/42/387473442.db2.gz VFPXOSMLLKRTKH-SLQMCABGSA-N 0 0 207.317 3.919 50 30 BHEARN CCCCCCCCCC[C@@H](C(=O)[O-])[NH+](C)C ZINC000100743743 384650833 /nfs/dbraw/zinc/65/08/33/384650833.db2.gz AURJQLFZBQODSR-ZDUSSCGKSA-N 0 0 243.391 3.532 50 30 BHEARN CCCCCCCCCC[C@H](C(=O)[O-])[NH+](C)C ZINC000100743746 384651915 /nfs/dbraw/zinc/65/19/15/384651915.db2.gz AURJQLFZBQODSR-CYBMUJFWSA-N 0 0 243.391 3.532 50 30 BHEARN CC(C)(C)c1ccc(C2CC(=O)CC(=O)C2)cc1 ZINC000100781842 191063787 /nfs/dbraw/zinc/06/37/87/191063787.db2.gz WGQLBGFSAKUQFP-LBPRGKRZSA-N 0 0 244.334 3.873 50 30 BHEARN C[C@]12CC=CC[C@@H]1[C@@H]1CCC(=O)C=C1CC2 ZINC000100811892 384345692 /nfs/dbraw/zinc/34/56/92/384345692.db2.gz GZZGLTRHSOLVJB-RBSFLKMASA-N 0 0 216.324 3.658 50 30 BHEARN C[C@]12CC=CC[C@@H]1[C@H]1CCC(=O)C=C1CC2 ZINC000100811896 368419906 /nfs/dbraw/zinc/41/99/06/368419906.db2.gz GZZGLTRHSOLVJB-RRFJBIMHSA-N 0 0 216.324 3.658 50 30 BHEARN CCCC/C(=N\O)c1c[nH]c2ccccc12 ZINC000100812697 384654829 /nfs/dbraw/zinc/65/48/29/384654829.db2.gz CCWGBWAFVGIHBE-FYWRMAATSA-N 0 0 216.284 3.536 50 30 BHEARN CCCCC/C(=N\O)c1c[nH]c2ccccc12 ZINC000100812700 168631374 /nfs/dbraw/zinc/63/13/74/168631374.db2.gz VPLAUPXLCAYMRE-JQIJEIRASA-N 0 0 230.311 3.927 50 30 BHEARN C=CCn1c(=N)sc2c1ccc1ccccc21 ZINC000100968546 384563949 /nfs/dbraw/zinc/56/39/49/384563949.db2.gz BDDUBKDRCCRXFT-UHFFFAOYSA-N 0 0 240.331 3.521 50 30 BHEARN Cc1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000100996871 187290976 /nfs/dbraw/zinc/29/09/76/187290976.db2.gz KEDNEYGMTPTDIT-MHWRWJLKSA-N 0 0 213.255 3.885 50 30 BHEARN C#C[C@@H](O)CCCCCCCCCCC ZINC000101010324 166214012 /nfs/dbraw/zinc/21/40/12/166214012.db2.gz XBMBRECRKQFYAT-CQSZACIVSA-N 0 0 210.361 3.901 50 30 BHEARN C#C[C@H](O)CCCCCCCCCCC ZINC000101010328 188334479 /nfs/dbraw/zinc/33/44/79/188334479.db2.gz XBMBRECRKQFYAT-AWEZNQCLSA-N 0 0 210.361 3.901 50 30 BHEARN CCCCCCCCC(=O)Nc1cc(C)on1 ZINC000101038222 384181081 /nfs/dbraw/zinc/18/10/81/384181081.db2.gz IJKDSMGDGGMNPG-UHFFFAOYSA-N 0 0 238.331 3.672 50 30 BHEARN C[C@H](Sc1ccccc1)C1C(=O)CCCC1=O ZINC000101082249 387300251 /nfs/dbraw/zinc/30/02/51/387300251.db2.gz FJBKTTBHZKXMTL-JTQLQIEISA-N 0 0 248.347 3.732 50 30 BHEARN C[C@@H](Sc1ccccc1)C1C(=O)CCCC1=O ZINC000101082251 387299286 /nfs/dbraw/zinc/29/92/86/387299286.db2.gz FJBKTTBHZKXMTL-SNVBAGLBSA-N 0 0 248.347 3.732 50 30 BHEARN CN(C)c1ccc(/C=N/c2ccc(F)cc2)cc1 ZINC000101116424 188159678 /nfs/dbraw/zinc/15/96/78/188159678.db2.gz MNIPSMJQQOYALZ-GZTJUZNOSA-N 0 0 242.297 3.642 50 30 BHEARN C[C@@H]1CC(=O)C2=C1CC(C)(C)C[C@H]1C[C@@]21C ZINC000101140806 387305988 /nfs/dbraw/zinc/30/59/88/387305988.db2.gz MNXOCGDNDRLBMZ-HFBDOXOYSA-N 0 0 218.340 3.738 50 30 BHEARN C[C@@H]1CC(=O)C2=C1CC(C)(C)C[C@@H]1C[C@@]21C ZINC000101140812 387305325 /nfs/dbraw/zinc/30/53/25/387305325.db2.gz MNXOCGDNDRLBMZ-IQMDTDKHSA-N 0 0 218.340 3.738 50 30 BHEARN CC(C)C(C)(C)[C@@H]1CC/C(=N/O)[C@H](C)C1 ZINC000101313427 386615739 /nfs/dbraw/zinc/61/57/39/386615739.db2.gz VJZSRSSLXIIKRT-JIXRIMAPSA-N 0 0 211.349 3.935 50 30 BHEARN CC(C)C(C)(C)[C@@H]1CC/C(=N/O)[C@@H](C)C1 ZINC000101313434 188323083 /nfs/dbraw/zinc/32/30/83/188323083.db2.gz VJZSRSSLXIIKRT-LLEOHVOKSA-N 0 0 211.349 3.935 50 30 BHEARN CC(C)C(C)(C)[C@H]1CC/C(=N/O)[C@H](C)C1 ZINC000101313439 386614639 /nfs/dbraw/zinc/61/46/39/386614639.db2.gz VJZSRSSLXIIKRT-BBMDBWOGSA-N 0 0 211.349 3.935 50 30 BHEARN CC(C)C(C)(C)[C@H]1CC/C(=N/O)[C@@H](C)C1 ZINC000101313444 191064300 /nfs/dbraw/zinc/06/43/00/191064300.db2.gz VJZSRSSLXIIKRT-PGBNPAEYSA-N 0 0 211.349 3.935 50 30 BHEARN CCCCCCCOC(=O)c1cccc(O)c1 ZINC000101367440 520062472 /nfs/dbraw/zinc/06/24/72/520062472.db2.gz JNSZWRSIRLNKJQ-UHFFFAOYSA-N 0 0 236.311 3.519 50 30 BHEARN CCOc1ccc(NC=C2CCCCC2=O)cc1 ZINC000101405080 410766471 /nfs/dbraw/zinc/76/64/71/410766471.db2.gz SYQZMMKXAWAPBK-VAWYXSNFSA-N 0 0 245.322 3.524 50 30 BHEARN CCCCCCCCCC(=O)CC(=O)OCC ZINC000101449435 357341702 /nfs/dbraw/zinc/34/17/02/357341702.db2.gz GUIDAPPCHUNALD-UHFFFAOYSA-N 0 0 242.359 3.649 50 30 BHEARN C/N=C1\CC(SC)=C1c1ccc(C)cc1 ZINC000101489363 384673947 /nfs/dbraw/zinc/67/39/47/384673947.db2.gz IKUJGDWEHZXUNZ-SDNWHVSQSA-N 0 0 217.337 3.544 50 30 BHEARN Cc1ccc(Cl)cc1NC=C1CCCC1=O ZINC000101517163 410776682 /nfs/dbraw/zinc/77/66/82/410776682.db2.gz QPFYWTPMAYRGJB-CSKARUKUSA-N 0 0 235.714 3.697 50 30 BHEARN C[C@@H]1CCCCC1N=Nc1ccccc1[N+](=O)[O-] ZINC000102311913 176062397 /nfs/dbraw/zinc/06/23/97/176062397.db2.gz WRVJMAMUHICWCT-RLZNRLDCSA-N 0 0 247.298 3.573 50 30 BHEARN C[C@H]1CCCCC1N=Nc1ccccc1[N+](=O)[O-] ZINC000102311916 177069456 /nfs/dbraw/zinc/06/94/56/177069456.db2.gz WRVJMAMUHICWCT-SFEFGNTJSA-N 0 0 247.298 3.573 50 30 BHEARN CCCCOc1ccc(/N=C/c2ccc[nH]2)cc1 ZINC000102682931 344434973 /nfs/dbraw/zinc/43/49/73/344434973.db2.gz YBETVXPHSLSWEM-SFQUDFHCSA-N 0 0 242.322 3.944 50 30 BHEARN Cc1cccc(/N=C\c2ccccc2O)c1C ZINC000102821570 179003153 /nfs/dbraw/zinc/00/31/53/179003153.db2.gz CGAZQAQAVMZWCB-YBEGLDIGSA-N 0 0 225.291 3.760 50 30 BHEARN O=C(C/C=N/c1ccccc1)c1ccccc1 ZINC000102987379 181856775 /nfs/dbraw/zinc/85/67/75/181856775.db2.gz RUIPKSPWZDGKPE-FOWTUZBSSA-N 0 0 223.275 3.662 50 30 BHEARN CC(C)=C1C[C@@H]2O[C@@]2(C)CCCC(C)=CC1=O ZINC000103555391 519394196 /nfs/dbraw/zinc/39/41/96/519394196.db2.gz DWGVRYKQVZGSIB-NCKTXVJMSA-N 0 0 234.339 3.570 50 30 biogenic,in-vitro BHEARN CO/C(=N\c1c(C)cc(C)cc1C)c1ccco1 ZINC000103688893 173491203 /nfs/dbraw/zinc/49/12/03/173491203.db2.gz NYJRBIACCPODRA-NXVVXOECSA-N 0 0 243.306 3.930 50 30 BHEARN Oc1ccccc1/C=N/c1cccc2ncccc12 ZINC000103751312 183300780 /nfs/dbraw/zinc/30/07/80/183300780.db2.gz YRCAVMOAWHDVBI-WOJGMQOQSA-N 0 0 248.285 3.691 50 30 BHEARN Cc1cc(Cl)ccc1/N=C/c1ccco1 ZINC000103752152 178065359 /nfs/dbraw/zinc/06/53/59/178065359.db2.gz SHUKZXLFSAQWIM-RIYZIHGNSA-N 0 0 219.671 3.992 50 30 BHEARN Cc1ccc(NC=C2CCCCC2=O)c(C)c1 ZINC000103847725 384786791 /nfs/dbraw/zinc/78/67/91/384786791.db2.gz UDFQNHBUDAPXLK-RAXLEYEMSA-N 0 0 229.323 3.742 50 30 BHEARN CC(C)=CC(=O)C=C(C)c1cccs1 ZINC000103916169 410919108 /nfs/dbraw/zinc/91/91/08/410919108.db2.gz ALOLZRKRTJHIHL-CSKARUKUSA-N 0 0 206.310 3.687 50 30 BHEARN Cc1ccsc1/C=C1/Cc2ccccc2C1=O ZINC000104375261 592612367 /nfs/dbraw/zinc/61/23/67/592612367.db2.gz DSNSUKZGVLADOZ-XFXZXTDPSA-N 0 0 240.327 3.879 50 30 BHEARN CCCCCCCC[C@@H](C)C[C@@H](C)C(N)=O ZINC000105406113 487973780 /nfs/dbraw/zinc/97/37/80/487973780.db2.gz LMPUHHGRLDLVKF-CHWSQXEVSA-N 0 0 227.392 3.885 50 30 BHEARN CCCCCCCC[C@H](C)C[C@@H](C)C(N)=O ZINC000105406117 487973518 /nfs/dbraw/zinc/97/35/18/487973518.db2.gz LMPUHHGRLDLVKF-QWHCGFSZSA-N 0 0 227.392 3.885 50 30 BHEARN CCCCCCCC[C@@H](C)C[C@H](C)C(N)=O ZINC000105406120 487973740 /nfs/dbraw/zinc/97/37/40/487973740.db2.gz LMPUHHGRLDLVKF-OLZOCXBDSA-N 0 0 227.392 3.885 50 30 BHEARN CCCCCCCC[C@H](C)C[C@H](C)C(N)=O ZINC000105406124 487973382 /nfs/dbraw/zinc/97/33/82/487973382.db2.gz LMPUHHGRLDLVKF-STQMWFEESA-N 0 0 227.392 3.885 50 30 BHEARN C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C[C@@]12C[C@H]1O[C@]13C ZINC000105422162 176218200 /nfs/dbraw/zinc/21/82/00/176218200.db2.gz HZRFVTRTTXBHSE-RJHCMKNPSA-N 0 0 220.356 3.626 50 30 BHEARN COc1ccc(/C(C)=C/C(=O)C(C)(C)C)cc1 ZINC000107433584 541410823 /nfs/dbraw/zinc/41/08/23/541410823.db2.gz PMHHVHHMCAHJDT-ZHACJKMWSA-N 0 0 232.323 3.714 50 30 BHEARN CCCCCCCCOC(=O)c1ccccc1N ZINC000112933853 520041012 /nfs/dbraw/zinc/04/10/12/520041012.db2.gz FFZFHRYMHDWKAX-UHFFFAOYSA-N 0 0 249.354 3.786 50 30 BHEARN N#Cc1ccnc(-c2ccc(C(F)(F)F)cc2)c1 ZINC000114796135 368386060 /nfs/dbraw/zinc/38/60/60/368386060.db2.gz HVWCYBGLWCNWNJ-UHFFFAOYSA-N 0 0 248.207 3.639 50 30 BHEARN Cc1ccc(Oc2cccc(C#N)c2)cc1 ZINC000114850415 370603400 /nfs/dbraw/zinc/60/34/00/370603400.db2.gz PDWREWJPVXSXHQ-UHFFFAOYSA-N 0 0 209.248 3.659 50 30 BHEARN N#CC1(c2cccc(Cl)c2F)CCCC1 ZINC000116942441 526438744 /nfs/dbraw/zinc/43/87/44/526438744.db2.gz JQUUHXWFKFTJOO-UHFFFAOYSA-N 0 0 223.678 3.814 50 30 BHEARN C[C@H](SC[C@@H]1CCCO1)c1ccc(C#N)cc1 ZINC000118443940 177027359 /nfs/dbraw/zinc/02/73/59/177027359.db2.gz FPHCGSZILICBQX-FZMZJTMJSA-N 0 0 247.363 3.531 50 30 BHEARN C[C@@H](SC[C@@H]1CCCO1)c1ccc(C#N)cc1 ZINC000118443943 176007938 /nfs/dbraw/zinc/00/79/38/176007938.db2.gz FPHCGSZILICBQX-RISCZKNCSA-N 0 0 247.363 3.531 50 30 BHEARN C[C@H](SC[C@H]1CCCO1)c1ccc(C#N)cc1 ZINC000118443946 177027349 /nfs/dbraw/zinc/02/73/49/177027349.db2.gz FPHCGSZILICBQX-SMDDNHRTSA-N 0 0 247.363 3.531 50 30 BHEARN C[C@@H](SC[C@H]1CCCO1)c1ccc(C#N)cc1 ZINC000118443948 176008996 /nfs/dbraw/zinc/00/89/96/176008996.db2.gz FPHCGSZILICBQX-BXUZGUMPSA-N 0 0 247.363 3.531 50 30 BHEARN N#Cc1cc(Cl)nc(Oc2cccc(F)c2)c1 ZINC000122560973 363048148 /nfs/dbraw/zinc/04/81/48/363048148.db2.gz NFRLSUWUVXZOOZ-UHFFFAOYSA-N 0 0 248.644 3.538 50 30 BHEARN C#CCCCC[NH2+][C@@H](C)c1ccccc1Cl ZINC000130782009 188048599 /nfs/dbraw/zinc/04/85/99/188048599.db2.gz CAWSFHBBNCDWIX-LBPRGKRZSA-N 0 0 235.758 3.794 50 30 BHEARN C=C(C)[C@@H]1C[C@@H](C)[C@@H](C)C2=CC(=O)CC[C@]21C#N ZINC000140445214 368420829 /nfs/dbraw/zinc/42/08/29/368420829.db2.gz UJBZDPSLKBADOO-UNIGVISCSA-N 0 0 243.350 3.654 50 30 BHEARN CC(C)(C)c1cc(Br)ccc1C#N ZINC000144229603 388444310 /nfs/dbraw/zinc/44/43/10/388444310.db2.gz RFPUYUKQNAQOFM-UHFFFAOYSA-N 0 0 238.128 3.618 50 30 BHEARN O=C(/C=C\c1ccccc1)c1cc(F)ccc1F ZINC000168537953 385375127 /nfs/dbraw/zinc/37/51/27/385375127.db2.gz WDLARRRQGZDHNR-TWGQIWQCSA-N 0 0 244.240 3.861 50 30 BHEARN C[Si](C)(C)C#Cc1ccc(Cl)cc1 ZINC000169744482 187390197 /nfs/dbraw/zinc/39/01/97/187390197.db2.gz HVIHXUCWKNRJTC-UHFFFAOYSA-N 0 0 208.764 3.569 50 30 BHEARN C[Si](C)(C)C#Cc1cc(Cl)cnc1Cl ZINC000169794273 188161586 /nfs/dbraw/zinc/16/15/86/188161586.db2.gz DQOWNDLHIUKVTA-UHFFFAOYSA-N 0 0 244.197 3.617 50 30 BHEARN C=C(C=C(C)C)C[C@H](O)c1ccc(C)cc1 ZINC000169796991 188078559 /nfs/dbraw/zinc/07/85/59/188078559.db2.gz XWJYEXBYEXWSJO-HNNXBMFYSA-N 0 0 216.324 3.941 50 30 BHEARN C[Si](C)(C)C(F)(F)C(F)(F)C(F)(F)F ZINC000169806098 187475138 /nfs/dbraw/zinc/47/51/38/187475138.db2.gz PKLASFRWKXWKII-UHFFFAOYSA-N 0 0 242.210 3.697 50 30 BHEARN C=CC[Si](CC=C)(CC=C)c1ccccc1 ZINC000169818731 187904177 /nfs/dbraw/zinc/90/41/77/187904177.db2.gz QFCLQSLLAYLBCU-UHFFFAOYSA-N 0 0 228.411 3.900 50 30 BHEARN C=C=C(C(=O)C1CCCCC1)[Si](C)(C)C ZINC000169828381 398342588 /nfs/dbraw/zinc/34/25/88/398342588.db2.gz JHIZTCYUODNFON-UHFFFAOYSA-N 0 0 222.404 3.725 50 30 BHEARN CCCC(O)(CC#C[Si](C)(C)C)CCC ZINC000169828392 491061738 /nfs/dbraw/zinc/06/17/38/491061738.db2.gz SRNSGVMIPBHKRX-UHFFFAOYSA-N 0 0 226.436 3.589 50 30 BHEARN CC(C)(CC#C[Si](C)(C)C)C1=CC(=O)CC1 ZINC000169828626 188251725 /nfs/dbraw/zinc/25/17/25/188251725.db2.gz QBSHRCVAROFBBP-UHFFFAOYSA-N 0 0 234.415 3.573 50 30 BHEARN C=CCCC(=O)C(C)(C)CC#C[Si](C)(C)C ZINC000169828652 188251914 /nfs/dbraw/zinc/25/19/14/188251914.db2.gz YLCPUFJHDKAMFA-UHFFFAOYSA-N 0 0 236.431 3.819 50 30 BHEARN C=CCC[C@@H](O)C(C)(C)CC#C[Si](C)(C)C ZINC000169828657 166298373 /nfs/dbraw/zinc/29/83/73/166298373.db2.gz VUQMSLNZKHUGHZ-CYBMUJFWSA-N 0 0 238.447 3.611 50 30 BHEARN C=CCC[C@H](O)C(C)(C)CC#C[Si](C)(C)C ZINC000169828658 166304306 /nfs/dbraw/zinc/30/43/06/166304306.db2.gz VUQMSLNZKHUGHZ-ZDUSSCGKSA-N 0 0 238.447 3.611 50 30 BHEARN CC1=C(C2([Si](C)(C)C)CC2)CCCC1=O ZINC000169828804 487548317 /nfs/dbraw/zinc/54/83/17/487548317.db2.gz KAGGPXXPSRBCBY-UHFFFAOYSA-N 0 0 222.404 3.928 50 30 BHEARN C[Si](C)(C)C#Cc1cccc(Cl)c1 ZINC000169877071 187389920 /nfs/dbraw/zinc/38/99/20/187389920.db2.gz UXVJIDSXBAHIDV-UHFFFAOYSA-N 0 0 208.764 3.569 50 30 BHEARN C[Si](C)(C)C#Cc1cccc(C(F)(F)F)c1 ZINC000170157260 188251811 /nfs/dbraw/zinc/25/18/11/188251811.db2.gz LHWMUAXYSGPPIX-UHFFFAOYSA-N 0 0 242.316 3.934 50 30 BHEARN Cc1ccccc1/C=C/C(=O)c1ccsc1 ZINC000170606358 179244944 /nfs/dbraw/zinc/24/49/44/179244944.db2.gz WHARTLBTNRLGOG-VOTSOKGWSA-N 0 0 228.316 3.953 50 30 BHEARN CCN(CC#N)CC[C@@H](C)CCC=C(C)C ZINC000170616037 388258127 /nfs/dbraw/zinc/25/81/27/388258127.db2.gz ZONRASOWZNDVNH-AWEZNQCLSA-N 0 0 222.376 3.604 50 30 BHEARN CCN(CC#N)CC[C@H](C)CCC=C(C)C ZINC000170616038 388257931 /nfs/dbraw/zinc/25/79/31/388257931.db2.gz ZONRASOWZNDVNH-CQSZACIVSA-N 0 0 222.376 3.604 50 30 BHEARN C[C@H](SCCCC#N)c1ccc(C#N)cc1 ZINC000190949101 177026825 /nfs/dbraw/zinc/02/68/25/177026825.db2.gz AGKKCEIMVOPNMC-NSHDSACASA-N 0 0 230.336 3.656 50 30 BHEARN C[C@@H](SCCCC#N)c1ccc(C#N)cc1 ZINC000190949118 176008387 /nfs/dbraw/zinc/00/83/87/176008387.db2.gz AGKKCEIMVOPNMC-LLVKDONJSA-N 0 0 230.336 3.656 50 30 BHEARN N#CCCCSCc1csc(C2CC2)n1 ZINC000190991185 181036816 /nfs/dbraw/zinc/03/68/16/181036816.db2.gz BWDWLZZJIFVOCZ-UHFFFAOYSA-N 0 0 238.381 3.557 50 30 BHEARN CC(C)c1cccc(CSCCCC#N)n1 ZINC000190994301 387058226 /nfs/dbraw/zinc/05/82/26/387058226.db2.gz FFLHLPKPOQURME-UHFFFAOYSA-N 0 0 234.368 3.742 50 30 BHEARN C[Si](C)(C)C1=CC2(CC1=O)CCCCC2 ZINC000195753034 397991591 /nfs/dbraw/zinc/99/15/91/397991591.db2.gz CDQPRCLHSZUVMK-UHFFFAOYSA-N 0 0 222.404 3.714 50 30 BHEARN C[C@@]12CCCCC1=C1CCC(=O)C=C1CC2 ZINC000197117390 491097455 /nfs/dbraw/zinc/09/74/55/491097455.db2.gz RIYMBQBNVBVOLY-HNNXBMFYSA-N 0 0 216.324 3.946 50 30 BHEARN C[C@]12CCCCC1=C1CCC(=O)C=C1CC2 ZINC000197117396 491097443 /nfs/dbraw/zinc/09/74/43/491097443.db2.gz RIYMBQBNVBVOLY-OAHLLOKOSA-N 0 0 216.324 3.946 50 30 BHEARN N#Cc1ccc2scc(Br)c2c1 ZINC000204143119 388754508 /nfs/dbraw/zinc/75/45/08/388754508.db2.gz PYIDWAIALNWEMI-UHFFFAOYSA-N 0 0 238.109 3.535 50 30 BHEARN C=C(C)[C@@H]1CCCC(=O)[C@H]2CC[C@@H](C)[C@H]21 ZINC000211757444 357195332 /nfs/dbraw/zinc/19/53/32/357195332.db2.gz QDGCJDQYADMNSR-CZXHOFHRSA-N 0 0 206.329 3.594 50 30 BHEARN CCCCCCC[C@H](CC=O)SC ZINC000215983551 385855730 /nfs/dbraw/zinc/85/57/30/385855730.db2.gz WZRMFIROSHXUJB-LLVKDONJSA-N 0 0 202.363 3.668 50 30 BHEARN CCCCCCC[C@@H](CC=O)SC ZINC000215983599 385855631 /nfs/dbraw/zinc/85/56/31/385855631.db2.gz WZRMFIROSHXUJB-NSHDSACASA-N 0 0 202.363 3.668 50 30 BHEARN Cc1ccc(Cn2ccc3cc(C#N)ccc32)cc1 ZINC000216945817 384648496 /nfs/dbraw/zinc/64/84/96/384648496.db2.gz BBLYCZNNIFYVHB-UHFFFAOYSA-N 0 0 246.313 3.870 50 30 BHEARN O=Cc1ccccc1C#Cc1ccc(Cl)cc1 ZINC000218501458 350236628 /nfs/dbraw/zinc/23/66/28/350236628.db2.gz HNQIDONJUXEQLQ-UHFFFAOYSA-N 0 0 240.689 3.552 50 30 BHEARN Cc1cc2sc(N=NC(C)C)nc2c(C)c1 ZINC000223246168 386082429 /nfs/dbraw/zinc/08/24/29/386082429.db2.gz PYDZVDVCWZLYMS-UHFFFAOYSA-N 0 0 233.340 3.721 50 30 BHEARN C=CCC[C@H](Nc1cnn(CC)c1)c1ccco1 ZINC000225605507 166304161 /nfs/dbraw/zinc/30/41/61/166304161.db2.gz BEXNBSPUFDFULC-ZDUSSCGKSA-N 0 0 245.326 3.615 50 30 BHEARN C=CCC[C@@H](Nc1cnn(CC)c1)c1ccco1 ZINC000225605525 166297201 /nfs/dbraw/zinc/29/72/01/166297201.db2.gz BEXNBSPUFDFULC-CYBMUJFWSA-N 0 0 245.326 3.615 50 30 BHEARN C=CCCc1ccccc1NC(=O)c1ccoc1 ZINC000225713200 166305910 /nfs/dbraw/zinc/30/59/10/166305910.db2.gz DGTCQQVTKJKSCI-UHFFFAOYSA-N 0 0 241.290 3.651 50 30 BHEARN N#CC1(c2nc3ccccc3s2)CCCC1 ZINC000226097149 181031818 /nfs/dbraw/zinc/03/18/18/181031818.db2.gz GZSGVFMZYARUKL-UHFFFAOYSA-N 0 0 228.320 3.632 50 30 BHEARN C=C[C@@H]1O[C@@H]2CCCC[C@@H]2C2=CCCC[C@@H]21 ZINC000229740039 388397135 /nfs/dbraw/zinc/39/71/35/388397135.db2.gz MNWLUKWOQKIWCI-LJISPDSOSA-N 0 0 218.340 3.857 50 30 BHEARN COc1ccc(/C(C)=N\C2CCCCC2)c(O)c1 ZINC000230138131 371859634 /nfs/dbraw/zinc/85/96/34/371859634.db2.gz JISCKRINAFDHJW-WJDWOHSUSA-N 0 0 247.338 3.543 50 30 BHEARN Cc1ccc(C)c(/N=C/C(=O)c2ccccc2)c1 ZINC000230446962 398141782 /nfs/dbraw/zinc/14/17/82/398141782.db2.gz WIFPLULEUNBSTE-GZTJUZNOSA-N 0 0 237.302 3.889 50 30 BHEARN N#CC1(c2cc(Cl)cc(Cl)c2)CCC1 ZINC000238541490 345073466 /nfs/dbraw/zinc/07/34/66/345073466.db2.gz VZFJKMUMVITBJD-UHFFFAOYSA-N 0 0 226.106 3.939 50 30 BHEARN C=C[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@H]21 ZINC000239347251 519296057 /nfs/dbraw/zinc/29/60/57/519296057.db2.gz MNWLUKWOQKIWCI-CBBWQLFWSA-N 0 0 218.340 3.857 50 30 BHEARN C=C[C@@H]1O[C@@H]2CCCC[C@H]2C2=CCCC[C@@H]21 ZINC000239347252 519296440 /nfs/dbraw/zinc/29/64/40/519296440.db2.gz MNWLUKWOQKIWCI-ZQDZILKHSA-N 0 0 218.340 3.857 50 30 BHEARN FC(F)(F)C(Cl)=Nc1ccccc1 ZINC000242687508 527661505 /nfs/dbraw/zinc/66/15/05/527661505.db2.gz UKKALSJSKAHGTL-UHFFFAOYSA-N 0 0 207.582 3.518 50 30 BHEARN Cc1cccc(C=NN=Cc2cccc(C)c2)c1 ZINC000242701538 524336690 /nfs/dbraw/zinc/33/66/90/524336690.db2.gz WHDOTVYJQXLOJU-UHFFFAOYSA-N 0 0 236.318 3.756 50 30 BHEARN Cc1cc(C=NO)c(C)n1-c1cccc(Cl)c1 ZINC000244719101 524608685 /nfs/dbraw/zinc/60/86/85/524608685.db2.gz LWYZNGZJCVEAON-UHFFFAOYSA-N 0 0 248.713 3.556 50 30 BHEARN C[C@@H]1CC[C@@H]2C(C)(C)[C@H]3C[C@@]12C[C@@H]1O[C@@]13C ZINC000245204841 176217945 /nfs/dbraw/zinc/21/79/45/176217945.db2.gz HZRFVTRTTXBHSE-OYFKMHTJSA-N 0 0 220.356 3.626 50 30 BHEARN Cc1ccsc1C=Nc1ccc(Cl)cn1 ZINC000245229266 373201857 /nfs/dbraw/zinc/20/18/57/373201857.db2.gz SCZQIMGVVBLAKV-UHFFFAOYSA-N 0 0 236.727 3.856 50 30 BHEARN O=C1CCc2ccccc2C1=CNc1ccccc1 ZINC000245239300 527000680 /nfs/dbraw/zinc/00/06/80/527000680.db2.gz HMSHNVIAJRJBGE-INIZCTEOSA-N 0 0 249.313 3.688 50 30 BHEARN O=C1CCc2ccccc2C1=CNc1ccccc1 ZINC000245239301 527001102 /nfs/dbraw/zinc/00/11/02/527001102.db2.gz HMSHNVIAJRJBGE-MRXNPFEDSA-N 0 0 249.313 3.688 50 30 BHEARN Oc1ccccc1C=Nc1ccc(Cl)cc1 ZINC000245240257 526370441 /nfs/dbraw/zinc/37/04/41/526370441.db2.gz OZLVEHYXNFJUFS-UHFFFAOYSA-N 0 0 231.682 3.796 50 30 BHEARN CC(Cc1ccccc1)N=Nc1ccccc1 ZINC000245241015 520151530 /nfs/dbraw/zinc/15/15/30/520151530.db2.gz WJWRDCQQOSUHJI-UHFFFAOYSA-N 0 0 224.307 3.717 50 30 BHEARN N#C[C@@]12[C@H]3c4ccccc4[C@@H]1c1ccccc1[C@H]32 ZINC000247645489 323238985 /nfs/dbraw/zinc/23/89/85/323238985.db2.gz JZJQJLVJVGTBFE-WNKDZCFJSA-N 0 0 229.282 3.536 50 30 BHEARN C=C(C)[C@H]1CC[C@@H](C(=C)C)O[C@](C)(C(=C)C)O1 ZINC000248200984 191104477 /nfs/dbraw/zinc/10/44/77/191104477.db2.gz VUCBSNDYZQYPPE-QDMKHBRRSA-N 0 0 236.355 3.995 50 30 BHEARN Cc1ccccc1CON=Cc1cccs1 ZINC000251180720 388246064 /nfs/dbraw/zinc/24/60/64/388246064.db2.gz VKSBFRDDFWBALF-UHFFFAOYSA-N 0 0 231.320 3.607 50 30 BHEARN CCC(Cl)=NOC(=O)Nc1cccc(C)c1 ZINC000252430773 521649627 /nfs/dbraw/zinc/64/96/27/521649627.db2.gz JGPWWGMDKXTHGC-UHFFFAOYSA-N 0 0 240.690 3.506 50 30 BHEARN CCCC(Cl)=NOC(=O)Nc1ccccc1 ZINC000252430987 519884961 /nfs/dbraw/zinc/88/49/61/519884961.db2.gz XIVUXWNBEUZUCX-UHFFFAOYSA-N 0 0 240.690 3.588 50 30 BHEARN CSc1ccc(C=Nc2ccccc2O)cc1 ZINC000252459893 363267170 /nfs/dbraw/zinc/26/71/70/363267170.db2.gz ACVWDQCEFHZVPE-UHFFFAOYSA-N 0 0 243.331 3.865 50 30 BHEARN Cc1ccc(C)c(N=Cc2ccc(O)cc2)c1 ZINC000252459980 363266888 /nfs/dbraw/zinc/26/68/88/363266888.db2.gz ARFDRHTTWLILFC-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(N=Cc2cccc(O)c2)cc1F ZINC000252460045 345520215 /nfs/dbraw/zinc/52/02/15/345520215.db2.gz BDQJIQXNYNMJBE-UHFFFAOYSA-N 0 0 229.254 3.590 50 30 BHEARN N#Cc1ccccc1N=Cc1cccc(Cl)c1 ZINC000252460092 363268683 /nfs/dbraw/zinc/26/86/83/363268683.db2.gz BNKQBKDKDXTEMM-UHFFFAOYSA-N 0 0 240.693 3.962 50 30 BHEARN CCOc1ccccc1C=Nc1ccc(O)cc1 ZINC000252460101 363268107 /nfs/dbraw/zinc/26/81/07/363268107.db2.gz BQCJWTSQYFNJQD-UHFFFAOYSA-N 0 0 241.290 3.542 50 30 BHEARN COc1ccccc1N=Cc1ccccc1C ZINC000252460183 363268596 /nfs/dbraw/zinc/26/85/96/363268596.db2.gz CITWOQHIYPUXRI-UHFFFAOYSA-N 0 0 225.291 3.754 50 30 BHEARN Cc1ccc(C=Nc2cccc(C#N)c2)s1 ZINC000252460307 363267827 /nfs/dbraw/zinc/26/78/27/363267827.db2.gz DHNVQQMDHJLCTL-UHFFFAOYSA-N 0 0 226.304 3.679 50 30 BHEARN Cc1ccc(C=Nc2ccccc2C#N)s1 ZINC000252460373 524243872 /nfs/dbraw/zinc/24/38/72/524243872.db2.gz DWURSIIDCCTTQW-UHFFFAOYSA-N 0 0 226.304 3.679 50 30 BHEARN CCOc1ccc(N=Cc2ccc(F)cc2)cc1 ZINC000252460386 345520580 /nfs/dbraw/zinc/52/05/80/345520580.db2.gz DYNUXENLLANORQ-UHFFFAOYSA-N 0 0 243.281 3.975 50 30 BHEARN Cc1ccc(N=Cc2ccccc2C)c(O)c1 ZINC000252460399 363265916 /nfs/dbraw/zinc/26/59/16/363265916.db2.gz FADHMUOVAQGCPW-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1cc(C)cc(N=Cc2ccc(C#N)cc2)c1 ZINC000252460468 363269782 /nfs/dbraw/zinc/26/97/82/363269782.db2.gz FQWASXRADWPLCM-UHFFFAOYSA-N 0 0 234.302 3.926 50 30 BHEARN Cc1c(Cl)cccc1N=Cc1ccc[nH]1 ZINC000252460709 363269791 /nfs/dbraw/zinc/26/97/91/363269791.db2.gz HQEMBRIWVKZZFG-UHFFFAOYSA-N 0 0 218.687 3.727 50 30 BHEARN Cc1ccc(C=NN=Cc2ccc(C)cc2)cc1 ZINC000252460916 524243815 /nfs/dbraw/zinc/24/38/15/524243815.db2.gz JDSLSASVXZTPLL-UHFFFAOYSA-N 0 0 236.318 3.756 50 30 aggregator BHEARN Cc1ccsc1C=Nc1ccccc1O ZINC000252460947 525830756 /nfs/dbraw/zinc/83/07/56/525830756.db2.gz JKFAGSPROSESBM-UHFFFAOYSA-N 0 0 217.293 3.513 50 30 BHEARN Cc1ccc(N=Cc2ccc(O)cc2)cc1F ZINC000252461029 363275885 /nfs/dbraw/zinc/27/58/85/363275885.db2.gz KAJUKXJNSCHWEF-UHFFFAOYSA-N 0 0 229.254 3.590 50 30 BHEARN Cc1cc(C)cc(N=Cc2ccc(O)cc2)c1 ZINC000252461427 363277238 /nfs/dbraw/zinc/27/72/38/363277238.db2.gz MGHBKHNJNTTWSV-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN CCCCC(C)=NNC(=S)Nc1ccccc1 ZINC000252461621 363277353 /nfs/dbraw/zinc/27/73/53/363277353.db2.gz NBWWXJJUSBRRBG-UHFFFAOYSA-N 0 0 249.383 3.539 50 30 BHEARN Cc1ccc(O)c(N=Cc2cccs2)c1 ZINC000252461687 525354612 /nfs/dbraw/zinc/35/46/12/525354612.db2.gz NLJMPZLJRDIZQW-UHFFFAOYSA-N 0 0 217.293 3.513 50 30 BHEARN Cc1ccsc1C=Nc1cccc([N+](=O)[O-])c1 ZINC000252461912 363277625 /nfs/dbraw/zinc/27/76/25/363277625.db2.gz ODIGUMXKNCMWMF-UHFFFAOYSA-N 0 0 246.291 3.715 50 30 BHEARN Cc1cccc(C=Nc2cccc([N+](=O)[O-])c2)c1 ZINC000252461967 363277194 /nfs/dbraw/zinc/27/71/94/363277194.db2.gz OSSRMLCBONLIOE-UHFFFAOYSA-N 0 0 240.262 3.654 50 30 BHEARN COc1ccc(N=Cc2ccccc2C)cc1 ZINC000252461985 345522759 /nfs/dbraw/zinc/52/27/59/345522759.db2.gz OXQUWDQGHIIBTM-UHFFFAOYSA-N 0 0 225.291 3.754 50 30 BHEARN Cc1ccc(C=Nc2cccc(C#N)c2)cc1 ZINC000252462093 363277694 /nfs/dbraw/zinc/27/76/94/363277694.db2.gz PQYLEAQWADLXST-UHFFFAOYSA-N 0 0 220.275 3.617 50 30 BHEARN N#Cc1ccccc1N=Cc1ccccc1Cl ZINC000252462150 363279215 /nfs/dbraw/zinc/27/92/15/363279215.db2.gz QEYXEBOVWAHPAB-UHFFFAOYSA-N 0 0 240.693 3.962 50 30 BHEARN Cc1cccc(C=Nc2cc(C)ccc2O)c1 ZINC000252462151 363279247 /nfs/dbraw/zinc/27/92/47/363279247.db2.gz QFAHNPMQMRLXKF-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(C)c(N=Cc2ccccc2O)c1 ZINC000252462203 370047197 /nfs/dbraw/zinc/04/71/97/370047197.db2.gz QPXQTGFTSHXDAJ-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(C=NN=Cc2ccc(C)s2)s1 ZINC000252462242 363278297 /nfs/dbraw/zinc/27/82/97/363278297.db2.gz QXERRTVWENUEGZ-UHFFFAOYSA-N 0 0 248.376 3.879 50 30 BHEARN Cc1ccc(N=Cc2ccccc2O)cc1F ZINC000252462331 345522881 /nfs/dbraw/zinc/52/28/81/345522881.db2.gz RPASICUGIQKHLY-UHFFFAOYSA-N 0 0 229.254 3.590 50 30 BHEARN Cc1cccc(C=Nc2ccc(C)cc2O)c1 ZINC000252462389 363280604 /nfs/dbraw/zinc/28/06/04/363280604.db2.gz RYDBZWBHXSXOKB-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccsc1C=Nc1ccc(O)cc1 ZINC000252462517 525828883 /nfs/dbraw/zinc/82/88/83/525828883.db2.gz TUBHKLACJAIFEO-UHFFFAOYSA-N 0 0 217.293 3.513 50 30 BHEARN Cc1ccsc1C=Nc1ccc(F)cc1 ZINC000252462582 525829645 /nfs/dbraw/zinc/82/96/45/525829645.db2.gz ULCVTIPZJYLPPC-UHFFFAOYSA-N 0 0 219.284 3.946 50 30 BHEARN Cc1ccc(C=Nc2cc(C)ccc2O)cc1 ZINC000252462714 363281484 /nfs/dbraw/zinc/28/14/84/363281484.db2.gz VNYZXNKQSBAMBS-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1ccc(N=Cc2ccc(C#N)cc2)cc1F ZINC000252462749 363280265 /nfs/dbraw/zinc/28/02/65/363280265.db2.gz VWXOIUWOGRCTTO-UHFFFAOYSA-N 0 0 238.265 3.756 50 30 BHEARN Cc1ccc(C=Nc2cc(C)ccc2O)s1 ZINC000252462825 524244020 /nfs/dbraw/zinc/24/40/20/524244020.db2.gz WQCATVVBVTULPD-UHFFFAOYSA-N 0 0 231.320 3.821 50 30 BHEARN Cc1ccccc1C=Nc1cccc([N+](=O)[O-])c1 ZINC000252462855 363280021 /nfs/dbraw/zinc/28/00/21/363280021.db2.gz WTKHVMFKGIRZGZ-UHFFFAOYSA-N 0 0 240.262 3.654 50 30 BHEARN Cc1ccsc1C=Nc1cccc(C#N)c1 ZINC000252462883 363280059 /nfs/dbraw/zinc/28/00/59/363280059.db2.gz XAYAYPRWQJATHC-UHFFFAOYSA-N 0 0 226.304 3.679 50 30 BHEARN Oc1cccc(C=Nc2ccccc2Cl)c1O ZINC000252463039 345523761 /nfs/dbraw/zinc/52/37/61/345523761.db2.gz YIHJXXDTCOFZGJ-UHFFFAOYSA-N 0 0 247.681 3.502 50 30 BHEARN Cc1c(N=Cc2ccccc2)cccc1[N+](=O)[O-] ZINC000252463107 363281700 /nfs/dbraw/zinc/28/17/00/363281700.db2.gz YXFRPYWFUPBJRY-UHFFFAOYSA-N 0 0 240.262 3.654 50 30 BHEARN COc1ccc(C=Nc2ccc(C)c(F)c2)cc1 ZINC000252463126 363281580 /nfs/dbraw/zinc/28/15/80/363281580.db2.gz ZAXGCVMEYCFKSG-UHFFFAOYSA-N 0 0 243.281 3.893 50 30 BHEARN Cc1ccsc1C=NNc1ccccc1 ZINC000252463235 345524366 /nfs/dbraw/zinc/52/43/66/345524366.db2.gz ZXIISSRKPKENHP-UHFFFAOYSA-N 0 0 216.309 3.503 50 30 BHEARN C=C1C(=O)O[C@@H]2/C=C(\C)CCC=C(C)CC[C@@H]12 ZINC000252467390 518657937 /nfs/dbraw/zinc/65/79/37/518657937.db2.gz HRYLQFBHBWLLLL-RFXWPVDASA-N 0 0 232.323 3.551 50 30 BHEARN CCn1c2ccccc2c2cc(C=NO)ccc21 ZINC000252469984 363284651 /nfs/dbraw/zinc/28/46/51/363284651.db2.gz FTCBKTWYMQRPFV-UHFFFAOYSA-N 0 0 238.290 3.623 50 30 BHEARN ClC(=NNc1ccccc1)c1ccccc1 ZINC000252585482 526923762 /nfs/dbraw/zinc/92/37/62/526923762.db2.gz IUSCIWAUZVKPPY-UHFFFAOYSA-N 0 0 230.698 3.699 50 30 BHEARN Cc1ccc(C(=O)C=Nc2ccccc2)cc1 ZINC000252587458 526033439 /nfs/dbraw/zinc/03/34/39/526033439.db2.gz YLQYOXJXDPIFOD-UHFFFAOYSA-N 0 0 223.275 3.580 50 30 BHEARN Cc1ccc(N=Cc2ccc([N+](=O)[O-])o2)cc1C ZINC000252594334 363972231 /nfs/dbraw/zinc/97/22/31/363972231.db2.gz BRGWDMZCJXGSMZ-UHFFFAOYSA-N 0 0 244.250 3.555 50 30 BHEARN CCC1C=C(C=Nc2cccnc2)C(=S)S1 ZINC000252594350 363972811 /nfs/dbraw/zinc/97/28/11/363972811.db2.gz BRQVEGLLRJHRPQ-UHFFFAOYSA-N 0 0 248.376 3.745 50 30 BHEARN Oc1ccc(C=Nc2cccc3ncccc23)cc1 ZINC000252596206 363982577 /nfs/dbraw/zinc/98/25/77/363982577.db2.gz CHFFNKLWIRUVDB-UHFFFAOYSA-N 0 0 248.285 3.691 50 30 BHEARN Cc1ccc(N=C2CCc3cccc(O)c32)cc1 ZINC000252609114 364011590 /nfs/dbraw/zinc/01/15/90/364011590.db2.gz HQMDLGICZFBOOB-UHFFFAOYSA-N 0 0 237.302 3.768 50 30 BHEARN Cc1[nH]c2ccccc2c1C=NNc1ccccc1 ZINC000252609502 364013050 /nfs/dbraw/zinc/01/30/50/364013050.db2.gz HTKPNBPFWRSFGK-UHFFFAOYSA-N 0 0 249.317 3.922 50 30 BHEARN ON=C(/C=C\c1ccccc1)c1ccccc1 ZINC000252612949 364055671 /nfs/dbraw/zinc/05/56/71/364055671.db2.gz IXQYPXRYRSEMAA-GBKZWIRJSA-N 0 0 223.275 3.578 50 30 BHEARN ON=C(/C=C/c1ccccc1)c1ccccc1 ZINC000252612950 364055818 /nfs/dbraw/zinc/05/58/18/364055818.db2.gz IXQYPXRYRSEMAA-ZHQWEFDFSA-N 0 0 223.275 3.578 50 30 BHEARN CCCCC(=NO)c1c(C)[nH]c2ccccc21 ZINC000252613154 364062356 /nfs/dbraw/zinc/06/23/56/364062356.db2.gz IZAYOHPZFKUEJI-UHFFFAOYSA-N 0 0 230.311 3.845 50 30 BHEARN Cc1c(C(CC(C)C)=NO)c2ccccc2n1C ZINC000252616826 364088893 /nfs/dbraw/zinc/08/88/93/364088893.db2.gz KGGBBKLCVHLCDS-UHFFFAOYSA-N 0 0 244.338 3.711 50 30 BHEARN C(=NNc1cccc2cccnc21)c1ccccc1 ZINC000252617531 518380526 /nfs/dbraw/zinc/38/05/26/518380526.db2.gz KVBAKISPEJCLJV-UHFFFAOYSA-N 0 0 247.301 3.681 50 30 BHEARN Cc1cc([N+](=O)[O-])ccc1N=Cc1cccs1 ZINC000252619456 364151904 /nfs/dbraw/zinc/15/19/04/364151904.db2.gz LPVXDJLVAQACSK-UHFFFAOYSA-N 0 0 246.291 3.715 50 30 BHEARN Oc1ccc(Cl)cc1C=Nc1ccc(F)cc1 ZINC000252620920 364215149 /nfs/dbraw/zinc/21/51/49/364215149.db2.gz MPCQIKVOULPDRF-UHFFFAOYSA-N 0 0 249.672 3.935 50 30 BHEARN COC(=Nc1c(C)cc(C)cc1C)c1ccco1 ZINC000252622578 364231264 /nfs/dbraw/zinc/23/12/64/364231264.db2.gz NYJRBIACCPODRA-UHFFFAOYSA-N 0 0 243.306 3.930 50 30 BHEARN Cc1csc(N=NC(C)c2ccc(C)cc2)n1 ZINC000252626212 364331300 /nfs/dbraw/zinc/33/13/00/364331300.db2.gz QYLDAUOHFZCVJC-UHFFFAOYSA-N 0 0 245.351 3.596 50 30 BHEARN C[C@H]1CCC/C(=C\c2ccccc2)C1=NO ZINC000252627852 364359872 /nfs/dbraw/zinc/35/98/72/364359872.db2.gz SCVPFVRZISYFAS-JWJBZVLZSA-N 0 0 215.296 3.720 50 30 BHEARN C[C@@H]1CCC/C(=C\c2ccccc2)C1=NO ZINC000252627853 364359940 /nfs/dbraw/zinc/35/99/40/364359940.db2.gz SCVPFVRZISYFAS-PSGVVNHXSA-N 0 0 215.296 3.720 50 30 BHEARN C[C@H]1CCC/C(=C/c2ccccc2)C1=NO ZINC000252627854 364359886 /nfs/dbraw/zinc/35/98/86/364359886.db2.gz SCVPFVRZISYFAS-QLUOGCSNSA-N 0 0 215.296 3.720 50 30 BHEARN C[C@@H]1CCC/C(=C/c2ccccc2)C1=NO ZINC000252627855 364360269 /nfs/dbraw/zinc/36/02/69/364360269.db2.gz SCVPFVRZISYFAS-XOLYGSRWSA-N 0 0 215.296 3.720 50 30 BHEARN Cc1cc(Cl)ccc1N=Cc1ccco1 ZINC000252628087 364364553 /nfs/dbraw/zinc/36/45/53/364364553.db2.gz SHUKZXLFSAQWIM-UHFFFAOYSA-N 0 0 219.671 3.992 50 30 BHEARN CC1=CC(=NOC(=O)c2ccco2)CC(C)(C)C1 ZINC000252628412 345558298 /nfs/dbraw/zinc/55/82/98/345558298.db2.gz SPPUYJAIIXSOFO-UHFFFAOYSA-N 0 0 247.294 3.559 50 30 BHEARN Cc1ccc(N=CC#Cc2ccccc2)cc1 ZINC000252630247 364386105 /nfs/dbraw/zinc/38/61/05/364386105.db2.gz UXUDMJGEYQTGEM-UHFFFAOYSA-N 0 0 219.287 3.749 50 30 BHEARN CCCCCC(=NO)c1c[nH]c2ccccc12 ZINC000252632060 364521339 /nfs/dbraw/zinc/52/13/39/364521339.db2.gz VPLAUPXLCAYMRE-UHFFFAOYSA-N 0 0 230.311 3.927 50 30 BHEARN CC(=Nc1ccccc1)c1nc2ccccc2[nH]1 ZINC000252633864 364625018 /nfs/dbraw/zinc/62/50/18/364625018.db2.gz WHOXYFXSXHYYPC-UHFFFAOYSA-N 0 0 235.290 3.704 50 30 BHEARN Oc1ccccc1C=Nc1nccc2ccccc21 ZINC000252636501 364666727 /nfs/dbraw/zinc/66/67/27/364666727.db2.gz XJAQXZBZCNORKG-UHFFFAOYSA-N 0 0 248.285 3.691 50 30 BHEARN CC1(C)CC(=O)C=C(Nc2cccc(O)c2)C1 ZINC000252638259 364671612 /nfs/dbraw/zinc/67/16/12/364671612.db2.gz YAPIGFULKXGNAA-UHFFFAOYSA-N 0 0 231.295 3.727 50 30 BHEARN CCCCOc1ccc(N=Cc2ccc[nH]2)cc1 ZINC000252638317 364671342 /nfs/dbraw/zinc/67/13/42/364671342.db2.gz YBETVXPHSLSWEM-UHFFFAOYSA-N 0 0 242.322 3.944 50 30 BHEARN COc1ccccc1C=Nc1ccccc1F ZINC000252639563 345569766 /nfs/dbraw/zinc/56/97/66/345569766.db2.gz YLUQKPZUYNXOGC-UHFFFAOYSA-N 0 0 229.254 3.585 50 30 BHEARN Oc1ccccc1C=Nc1cccc2ncccc12 ZINC000252640198 364687669 /nfs/dbraw/zinc/68/76/69/364687669.db2.gz YRCAVMOAWHDVBI-UHFFFAOYSA-N 0 0 248.285 3.691 50 30 BHEARN CC(=Nc1ccc(F)cc1)c1ccccc1O ZINC000252641286 364719146 /nfs/dbraw/zinc/71/91/46/364719146.db2.gz ZBAFSZIRGDCMFE-UHFFFAOYSA-N 0 0 229.254 3.672 50 30 BHEARN CCC1C=C(C=Nc2ccccc2)C(=O)S1 ZINC000252642027 345569651 /nfs/dbraw/zinc/56/96/51/345569651.db2.gz ZIOAXJSKTJXFKS-UHFFFAOYSA-N 0 0 231.320 3.767 50 30 BHEARN C(=Nc1cccc2ccccc21)c1ccncc1 ZINC000252642556 364720193 /nfs/dbraw/zinc/72/01/93/364720193.db2.gz ZNQLPWVSUFBNSP-UHFFFAOYSA-N 0 0 232.286 3.985 50 30 BHEARN Cc1c(C#N)cccc1NCc1cccc(F)c1 ZINC000253425338 388592062 /nfs/dbraw/zinc/59/20/62/388592062.db2.gz FSTCDXSAJXMJEW-UHFFFAOYSA-N 0 0 240.281 3.618 50 30 BHEARN Cc1ccccc1N=Cc1cccc([N+](=O)[O-])c1 ZINC000253476529 135127132 /nfs/dbraw/zinc/12/71/32/135127132.db2.gz ZTFAOAOMPKRDSY-UHFFFAOYSA-N 0 0 240.262 3.654 50 30 BHEARN c1ccc(N=NCN=Nc2ccccc2)cc1 ZINC000253532338 388611111 /nfs/dbraw/zinc/61/11/11/388611111.db2.gz WNWBOKCOOMCJDA-UHFFFAOYSA-N 0 0 224.267 3.826 50 30 BHEARN C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@H](c2ccccc2)C1 ZINC000253608005 518641971 /nfs/dbraw/zinc/64/19/71/518641971.db2.gz BZGASZLVZPIPFC-AEGPPILISA-N 0 0 228.335 3.962 50 30 BHEARN C=C(C)[C@@H]1CC(=O)[C@@H](C)[C@@H](c2ccccc2)C1 ZINC000253608007 518642852 /nfs/dbraw/zinc/64/28/52/518642852.db2.gz BZGASZLVZPIPFC-QEJZJMRPSA-N 0 0 228.335 3.962 50 30 BHEARN C=C(C)[C@@H]1CC(=O)[C@H](C)[C@@H](c2ccccc2)C1 ZINC000253608010 518641939 /nfs/dbraw/zinc/64/19/39/518641939.db2.gz BZGASZLVZPIPFC-SNPRPXQTSA-N 0 0 228.335 3.962 50 30 BHEARN C=C(C)[C@@H]1CC(=O)[C@H](C)[C@H](c2ccccc2)C1 ZINC000253608011 518641867 /nfs/dbraw/zinc/64/18/67/518641867.db2.gz BZGASZLVZPIPFC-VHDGCEQUSA-N 0 0 228.335 3.962 50 30 BHEARN C=C1C(=O)O[C@@H]2C=C(C)CCC=C(C)CC[C@@H]12 ZINC000253636372 386121588 /nfs/dbraw/zinc/12/15/88/386121588.db2.gz HRYLQFBHBWLLLL-UONOGXRCSA-N 0 0 232.323 3.551 50 30 biogenic,in-vitro BHEARN Cc1ccccc1N=Cc1ccc(N(C)C)cc1 ZINC000254305261 262791777 /nfs/dbraw/zinc/79/17/77/262791777.db2.gz CHVTVWWPOOMSEF-UHFFFAOYSA-N 0 0 238.334 3.812 50 30 BHEARN Cc1ccc(N=Cc2ccc(N(C)C)cc2)cc1 ZINC000254307278 524988976 /nfs/dbraw/zinc/98/89/76/524988976.db2.gz FMUYBNRWFQLFLY-UHFFFAOYSA-N 0 0 238.334 3.812 50 30 BHEARN Fc1ccc(N=Cc2ccsc2)cc1F ZINC000254313926 388659271 /nfs/dbraw/zinc/65/92/71/388659271.db2.gz VPLUBPGJWZRAFE-UHFFFAOYSA-N 0 0 223.247 3.777 50 30 BHEARN CCC(=NO)[C@H]1C[C@H](C(C)C)CC=C1C ZINC000254348382 388677755 /nfs/dbraw/zinc/67/77/55/388677755.db2.gz GWZZSXIPTKSSME-NEPJUHHUSA-N 0 0 209.333 3.855 50 30 BHEARN CCC(=NO)[C@@H]1C[C@@H](C(C)C)CC=C1C ZINC000254348396 388677439 /nfs/dbraw/zinc/67/74/39/388677439.db2.gz GWZZSXIPTKSSME-NWDGAFQWSA-N 0 0 209.333 3.855 50 30 BHEARN CCC(=NO)[C@H]1C[C@@H](C(C)C)CC=C1C ZINC000254348403 388677583 /nfs/dbraw/zinc/67/75/83/388677583.db2.gz GWZZSXIPTKSSME-RYUDHWBXSA-N 0 0 209.333 3.855 50 30 BHEARN CCC(=NO)[C@@H]1C[C@H](C(C)C)CC=C1C ZINC000254348408 388677326 /nfs/dbraw/zinc/67/73/26/388677326.db2.gz GWZZSXIPTKSSME-VXGBXAGGSA-N 0 0 209.333 3.855 50 30 BHEARN C=CCn1c(C)csc1=Nc1ccccc1C ZINC000254365237 388700050 /nfs/dbraw/zinc/70/00/50/388700050.db2.gz VWLIDNMDXQBADT-UHFFFAOYSA-N 0 0 244.363 3.585 50 30 BHEARN CC(C)c1ccccc1N=Cc1ccc[nH]1 ZINC000254381719 388733062 /nfs/dbraw/zinc/73/30/62/388733062.db2.gz URYDCBOOIOOHAO-UHFFFAOYSA-N 0 0 212.296 3.889 50 30 BHEARN Fc1cccc(Cl)c1C=Nc1cccnc1 ZINC000254385873 388733693 /nfs/dbraw/zinc/73/36/93/388733693.db2.gz UAOTWXZFYPBDAS-UHFFFAOYSA-N 0 0 234.661 3.625 50 30 BHEARN Oc1ccc2ccccc2c1C=Nc1ccccn1 ZINC000254391341 538537201 /nfs/dbraw/zinc/53/72/01/538537201.db2.gz VXEIALPYLNOWSH-UHFFFAOYSA-N 0 0 248.285 3.691 50 30 BHEARN Cc1cccc(N=Cc2ccc(N(C)C)cc2)c1 ZINC000254398415 387343964 /nfs/dbraw/zinc/34/39/64/387343964.db2.gz OGQXRISMZHIJLV-UHFFFAOYSA-N 0 0 238.334 3.812 50 30 BHEARN C(=NNc1ccccc1)c1c[nH]c2ccccc12 ZINC000254398571 636782821 /nfs/dbraw/zinc/78/28/21/636782821.db2.gz LADNGZSBOPPVGS-UHFFFAOYSA-N 0 0 235.290 3.614 50 30 BHEARN CCOc1ccc(N=Cc2ccccc2F)cc1 ZINC000254429672 398315499 /nfs/dbraw/zinc/31/54/99/398315499.db2.gz GMTLILMWCBSQKF-UHFFFAOYSA-N 0 0 243.281 3.975 50 30 BHEARN C[C@H]1CCCCC1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000254443894 642724318 /nfs/dbraw/zinc/72/43/18/642724318.db2.gz UVSPQCRAUVCTBP-JTQLQIEISA-N 0 0 247.298 3.573 50 30 BHEARN C[C@@H]1CCCCC1N=Nc1ccc([N+](=O)[O-])cc1 ZINC000254443897 642724800 /nfs/dbraw/zinc/72/48/00/642724800.db2.gz UVSPQCRAUVCTBP-SNVBAGLBSA-N 0 0 247.298 3.573 50 30 BHEARN CSc1ccc(N=Cc2ccccc2O)cc1 ZINC000254450832 526022947 /nfs/dbraw/zinc/02/29/47/526022947.db2.gz WKSZACZFFDBTNB-UHFFFAOYSA-N 0 0 243.331 3.865 50 30 BHEARN c1ccc2[nH]c(N=NCC3CCCCC3)nc2c1 ZINC000254451559 388767518 /nfs/dbraw/zinc/76/75/18/388767518.db2.gz SMWMWPMXBMSTCX-UHFFFAOYSA-N 0 0 242.326 3.541 50 30 BHEARN Cc1ccc(C=Nc2cc(Cl)ccc2O)o1 ZINC000254486011 388784355 /nfs/dbraw/zinc/78/43/55/388784355.db2.gz QNEBFMHVIKQZMZ-UHFFFAOYSA-N 0 0 235.670 3.698 50 30 BHEARN C=CCn1c(C)csc1=Nc1cccc(C)c1 ZINC000254489029 519171383 /nfs/dbraw/zinc/17/13/83/519171383.db2.gz PUCRNMLFHBVJBI-UHFFFAOYSA-N 0 0 244.363 3.585 50 30 BHEARN Cn1cc(C=Nc2ccccc2)c2ccccc21 ZINC000254497021 388796546 /nfs/dbraw/zinc/79/65/46/388796546.db2.gz GIOXBNFLDWJEHU-UHFFFAOYSA-N 0 0 234.302 3.929 50 30 BHEARN Oc1ccc(Cl)cc1C=Nc1ccccc1 ZINC000254499321 526346067 /nfs/dbraw/zinc/34/60/67/526346067.db2.gz USHSXCMBQPJHEF-UHFFFAOYSA-N 0 0 231.682 3.796 50 30 BHEARN C[C@H]1CCCC(N=Nc2nc3ccccc3[nH]2)C1 ZINC000254509074 388807714 /nfs/dbraw/zinc/80/77/14/388807714.db2.gz KUOAITJKVJHWIK-JTQLQIEISA-N 0 0 242.326 3.541 50 30 BHEARN C[C@@H]1CCCC(N=Nc2nc3ccccc3[nH]2)C1 ZINC000254509075 388808157 /nfs/dbraw/zinc/80/81/57/388808157.db2.gz KUOAITJKVJHWIK-SNVBAGLBSA-N 0 0 242.326 3.541 50 30 BHEARN Cc1ccc(C=Nc2ccc(F)c(F)c2)o1 ZINC000254519496 398317260 /nfs/dbraw/zinc/31/72/60/398317260.db2.gz YBGITAHVLRWXIE-UHFFFAOYSA-N 0 0 221.206 3.617 50 30 BHEARN Cc1ccc(N=Cc2ccccc2O)cc1C ZINC000254524712 524989532 /nfs/dbraw/zinc/98/95/32/524989532.db2.gz UMZBCFICQFILIB-UHFFFAOYSA-N 0 0 225.291 3.760 50 30 BHEARN Cc1cc([N+](=O)[O-])ccc1N=Cc1ccsc1 ZINC000254531315 642730966 /nfs/dbraw/zinc/73/09/66/642730966.db2.gz OFLBHABZJPTPGO-UHFFFAOYSA-N 0 0 246.291 3.715 50 30 BHEARN COc1ccc(C=Nc2ccc(C)cc2)cc1 ZINC000254565396 345709582 /nfs/dbraw/zinc/70/95/82/345709582.db2.gz BSINSMVDCTUMHQ-UHFFFAOYSA-N 0 0 225.291 3.754 50 30 BHEARN Oc1ccc(Cl)cc1C=Nc1ccccc1O ZINC000254593835 526346967 /nfs/dbraw/zinc/34/69/67/526346967.db2.gz OXAVAFVYFWICKS-UHFFFAOYSA-N 0 0 247.681 3.502 50 30 BHEARN Cc1ccc(N=Cc2ccc(F)cc2)cc1 ZINC000254619421 262791832 /nfs/dbraw/zinc/79/18/32/262791832.db2.gz NTPHQAYXOKEVIQ-UHFFFAOYSA-N 0 0 213.255 3.885 50 30 BHEARN CC(=NOCc1ccccc1F)c1ccccc1 ZINC000254624597 388347303 /nfs/dbraw/zinc/34/73/03/388347303.db2.gz NIOQIXDBQASAMG-UHFFFAOYSA-N 0 0 243.281 3.767 50 30 BHEARN Cc1ccc(C=Nc2c(F)cccc2F)o1 ZINC000254628258 388345890 /nfs/dbraw/zinc/34/58/90/388345890.db2.gz NSICMVDDIXRWET-UHFFFAOYSA-N 0 0 221.206 3.617 50 30 BHEARN Cc1ccc(N=Cc2cccc([N+](=O)[O-])c2)cc1 ZINC000254631769 387344043 /nfs/dbraw/zinc/34/40/43/387344043.db2.gz XTPAJQOAWUWVLP-UHFFFAOYSA-N 0 0 240.262 3.654 50 30 BHEARN c1ccc2oc(N=NC[C@@H]3CC=CCC3)nc2c1 ZINC000254696801 388350320 /nfs/dbraw/zinc/35/03/20/388350320.db2.gz CYUWCUIHVDRXMI-LLVKDONJSA-N 0 0 241.294 3.582 50 30 BHEARN c1ccc2oc(N=NC[C@H]3CC=CCC3)nc2c1 ZINC000254696802 388350628 /nfs/dbraw/zinc/35/06/28/388350628.db2.gz CYUWCUIHVDRXMI-NSHDSACASA-N 0 0 241.294 3.582 50 30 BHEARN CC(C)CCC(C)N=Nc1nc2ccccc2[nH]1 ZINC000254736201 388355638 /nfs/dbraw/zinc/35/56/38/388355638.db2.gz JLNMOIUXLSMHHY-UHFFFAOYSA-N 0 0 244.342 3.787 50 30 BHEARN Oc1ccc(N=CCCc2ccccc2)cc1 ZINC000254738747 388355466 /nfs/dbraw/zinc/35/54/66/388355466.db2.gz JZLDGAOTHYDDOJ-UHFFFAOYSA-N 0 0 225.291 3.727 50 30 BHEARN CC(=NN=C(C)c1ccccc1)c1ccccc1 ZINC000254749116 519350765 /nfs/dbraw/zinc/35/07/65/519350765.db2.gz MOKMQSIJAHPSQX-UHFFFAOYSA-N 0 0 236.318 3.920 50 30 BHEARN CC1C=C(N=Nc2nc3ccccc3s2)CC1 ZINC000254752538 384556678 /nfs/dbraw/zinc/55/66/78/384556678.db2.gz NUWXUTYKQJNGCR-UHFFFAOYSA-N 0 0 243.335 3.804 50 30 BHEARN Cc1ccc(F)c(N=Cc2ccccc2O)c1 ZINC000254797943 388366860 /nfs/dbraw/zinc/36/68/60/388366860.db2.gz KDLSPERXNIBWOT-UHFFFAOYSA-N 0 0 229.254 3.590 50 30 BHEARN Cc1ccc(C=NN2[C@@H](C)CCC[C@@H]2C)cc1 ZINC000254816009 388368466 /nfs/dbraw/zinc/36/84/66/388368466.db2.gz JSHGDWYWDFXERD-KBPBESRZSA-N 0 0 230.355 3.592 50 30 BHEARN Cc1ccc(C=NN2[C@H](C)CCC[C@@H]2C)cc1 ZINC000254816011 388368109 /nfs/dbraw/zinc/36/81/09/388368109.db2.gz JSHGDWYWDFXERD-OKILXGFUSA-N 0 0 230.355 3.592 50 30 BHEARN Cc1ccc(C=NN2[C@H](C)CCC[C@H]2C)cc1 ZINC000254816012 388369798 /nfs/dbraw/zinc/36/97/98/388369798.db2.gz JSHGDWYWDFXERD-ZIAGYGMSSA-N 0 0 230.355 3.592 50 30 BHEARN Cc1cccc(N=Cc2cccc([N+](=O)[O-])c2)c1 ZINC000254816558 387345567 /nfs/dbraw/zinc/34/55/67/387345567.db2.gz IKEMYBPABLTSIM-UHFFFAOYSA-N 0 0 240.262 3.654 50 30 BHEARN CC1C=C(N=Nc2ccccc2Cl)CC1 ZINC000254821795 388370652 /nfs/dbraw/zinc/37/06/52/388370652.db2.gz JNYRRCAMDARRFV-UHFFFAOYSA-N 0 0 220.703 3.848 50 30 BHEARN O=[N+]([O-])c1ccc(N=NCC2CCCCC2)cc1 ZINC000254824174 642744284 /nfs/dbraw/zinc/74/42/84/642744284.db2.gz YKTUJYQQMTVDMB-UHFFFAOYSA-N 0 0 247.298 3.573 50 30 BHEARN CN(C)c1ccc(C=Nc2ccc(F)cc2)cc1 ZINC000254837696 642745200 /nfs/dbraw/zinc/74/52/00/642745200.db2.gz MNIPSMJQQOYALZ-UHFFFAOYSA-N 0 0 242.297 3.642 50 30 BHEARN N#Cc1ccc(Cl)cc1N=Cc1ccco1 ZINC000254837803 388372731 /nfs/dbraw/zinc/37/27/31/388372731.db2.gz SZTOLBGKBSBSLK-UHFFFAOYSA-N 0 0 230.654 3.555 50 30 BHEARN CN(C)c1ccc(N=Cc2ccccc2)cc1 ZINC000254840372 388374423 /nfs/dbraw/zinc/37/44/23/388374423.db2.gz JGOSMRRQKONTJF-UHFFFAOYSA-N 0 0 224.307 3.503 50 30 BHEARN Oc1ccccc1C=Nc1ccccc1Cl ZINC000254868383 526370345 /nfs/dbraw/zinc/37/03/45/526370345.db2.gz RJZYMXSMSDKXBO-UHFFFAOYSA-N 0 0 231.682 3.796 50 30 BHEARN C(=Nc1ccccc1)c1c[nH]c2ccccc12 ZINC000254869328 518380041 /nfs/dbraw/zinc/38/00/41/518380041.db2.gz UWQHHVYCAQFAII-UHFFFAOYSA-N 0 0 220.275 3.919 50 30 BHEARN CN(C)c1ccc(N=CCc2ccccc2)cc1 ZINC000254876559 411185556 /nfs/dbraw/zinc/18/55/56/411185556.db2.gz SBZGRHRTHJFBSS-UHFFFAOYSA-N 0 0 238.334 3.698 50 30 BHEARN Cc1ccccc1/C=C\C(=O)c1ccsc1 ZINC000255369715 384118242 /nfs/dbraw/zinc/11/82/42/384118242.db2.gz WHARTLBTNRLGOG-SREVYHEPSA-N 0 0 228.316 3.953 50 30 BHEARN C=C[C@@]12CC[C@@H](C1)C(C)(C)[C@]2(O)C1=CCCC1 ZINC000257356185 262792013 /nfs/dbraw/zinc/79/20/13/262792013.db2.gz GPXKYPSSEWHTSX-NUEKZKHPSA-N 0 0 232.367 3.840 50 30 BHEARN C=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@H](C#N)C1 ZINC000261491236 191329766 /nfs/dbraw/zinc/32/97/66/191329766.db2.gz MMKMHYLQDHHMMA-HEHGZKQESA-N 0 0 243.350 3.798 50 30 BHEARN C=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@]2(C)[C@@H](C#N)C1 ZINC000261491237 191329819 /nfs/dbraw/zinc/32/98/19/191329819.db2.gz MMKMHYLQDHHMMA-WOSRLPQWSA-N 0 0 243.350 3.798 50 30 BHEARN C=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@@]2(C)[C@H](C#N)C1 ZINC000261491238 191329730 /nfs/dbraw/zinc/32/97/30/191329730.db2.gz MMKMHYLQDHHMMA-XEZPLFJOSA-N 0 0 243.350 3.798 50 30 BHEARN C=C(C)[C@@H]1CC2=C(C)C(=O)CC[C@@]2(C)[C@@H](C#N)C1 ZINC000261491239 191329762 /nfs/dbraw/zinc/32/97/62/191329762.db2.gz MMKMHYLQDHHMMA-ZENOOKHLSA-N 0 0 243.350 3.798 50 30 BHEARN C=C(C)[C@@H]1CCCC(=O)[C@H]2CC[C@@H](C)[C@@H]21 ZINC000261491299 188260251 /nfs/dbraw/zinc/26/02/51/188260251.db2.gz QDGCJDQYADMNSR-GFQSEFKGSA-N 0 0 206.329 3.594 50 30 BHEARN C=C(C)[C@H]1CCCC(=O)[C@@H]2CC[C@@H](C)[C@H]21 ZINC000261491300 187744883 /nfs/dbraw/zinc/74/48/83/187744883.db2.gz QDGCJDQYADMNSR-NMKXLXIOSA-N 0 0 206.329 3.594 50 30 BHEARN C=C(C)[C@@H]1CCCC(=O)[C@@H]2CC[C@@H](C)[C@@H]21 ZINC000261491301 387305605 /nfs/dbraw/zinc/30/56/05/387305605.db2.gz QDGCJDQYADMNSR-OWTLIXCDSA-N 0 0 206.329 3.594 50 30 BHEARN CC1(C)CCC[C@]2(C)C(O)=C(C=O)CC[C@@H]12 ZINC000261491343 136281223 /nfs/dbraw/zinc/28/12/23/136281223.db2.gz SGLXYXDYPBMXQF-XUKGZEDISA-N 0 0 222.328 3.624 50 30 BHEARN C=C(C)[C@@H]1C[C@@H](C)[C@H](C)C2=CC(=O)CC[C@]21C#N ZINC000261491369 136281247 /nfs/dbraw/zinc/28/12/47/136281247.db2.gz UJBZDPSLKBADOO-TWJWRFFLSA-N 0 0 243.350 3.654 50 30 BHEARN C=C(C)[C@H]1CC=C(C)C2=CC(=O)[C@H](C)C[C@@]21C#N ZINC000261491371 534342011 /nfs/dbraw/zinc/34/20/11/534342011.db2.gz UPBMYUDVEUXEFV-IOASZLSFSA-N 0 0 241.334 3.574 50 30 BHEARN C=C(C)[C@H]1CC=C(C)C2=CC(=O)[C@@H](C)C[C@@]21C#N ZINC000261491372 534340906 /nfs/dbraw/zinc/34/09/06/534340906.db2.gz UPBMYUDVEUXEFV-ZENOOKHLSA-N 0 0 241.334 3.574 50 30 BHEARN Fc1ccc(/N=C(/Cl)C(F)(F)F)cc1 ZINC000261494190 526323178 /nfs/dbraw/zinc/32/31/78/526323178.db2.gz RQMRLWLPPFJICW-VGOFMYFVSA-N 0 0 225.572 3.657 50 30 BHEARN N#Cc1ccc(Cl)c(OCc2ccccc2)c1 ZINC000261494276 188020260 /nfs/dbraw/zinc/02/02/60/188020260.db2.gz UAOXBBVSAIRPMO-UHFFFAOYSA-N 0 0 243.693 3.791 50 30 BHEARN Fc1cc(F)c(C(F)F)c(C(F)(F)F)c1 ZINC000263622783 386157893 /nfs/dbraw/zinc/15/78/93/386157893.db2.gz AWOZASIZHSVFFC-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN N#Cc1ccc(C(F)(F)F)c(C(F)F)c1 ZINC000263622935 188193090 /nfs/dbraw/zinc/19/30/90/188193090.db2.gz CGDPDOPMAJRTTO-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN N#Cc1ccc(C(F)(F)F)cc1C(F)F ZINC000263623019 386157828 /nfs/dbraw/zinc/15/78/28/386157828.db2.gz CWDNICHSLJHKQS-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN N#Cc1cc(C(F)F)ccc1C(F)(F)F ZINC000263623060 181084899 /nfs/dbraw/zinc/08/48/99/181084899.db2.gz DIWMWLHBVHKUBU-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN Fc1cc(C(F)(F)F)c(F)cc1C(F)F ZINC000263623128 386156663 /nfs/dbraw/zinc/15/66/63/386156663.db2.gz DWAKAUVGODLDMD-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN Fc1cc(C(F)F)cc(F)c1C(F)(F)F ZINC000263623156 180948318 /nfs/dbraw/zinc/94/83/18/180948318.db2.gz FEJNBWMRNULDAL-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN Fc1cc(F)c(OC(F)(F)F)c(C(F)F)c1 ZINC000263623188 386157313 /nfs/dbraw/zinc/15/73/13/386157313.db2.gz FMAGUDLWSLBGFM-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN N#Cc1ccc(C(F)F)c(C(F)(F)F)c1 ZINC000263623259 188020917 /nfs/dbraw/zinc/02/09/17/188020917.db2.gz FZVBLWMPYYPKIV-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN Fc1cc(OC(F)(F)F)cc(F)c1C(F)F ZINC000263623327 386157389 /nfs/dbraw/zinc/15/73/89/386157389.db2.gz GONDGPPLWHFKMV-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN Fc1cc(C(F)F)cc(F)c1OC(F)(F)F ZINC000263623328 180947770 /nfs/dbraw/zinc/94/77/70/180947770.db2.gz GONRKCKYQKEYOI-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN N#Cc1cc(C(F)(F)F)ccc1C(F)F ZINC000263623469 181085067 /nfs/dbraw/zinc/08/50/67/181085067.db2.gz HSKHVNHSAFHKGG-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN Fc1cc(C(F)F)c(F)cc1OC(F)(F)F ZINC000263623529 386158016 /nfs/dbraw/zinc/15/80/16/386158016.db2.gz IGFXUKGODSOYTH-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN Fc1cc(C(F)(F)F)cc(F)c1C(F)F ZINC000263623747 191501215 /nfs/dbraw/zinc/50/12/15/191501215.db2.gz KJXAQLRIEJQMQB-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN Fc1cc(C(F)F)c(F)c(C(F)(F)F)c1 ZINC000263623828 386156756 /nfs/dbraw/zinc/15/67/56/386156756.db2.gz LBRNOXVYGHVTPL-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN Fc1cc(OC(F)(F)F)c(F)c(C(F)F)c1 ZINC000263623841 386157537 /nfs/dbraw/zinc/15/75/37/386157537.db2.gz LDYQFMRQQTYSIN-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN N#Cc1cccc(C(F)(F)F)c1C(F)F ZINC000263623856 181136693 /nfs/dbraw/zinc/13/66/93/181136693.db2.gz LIAFAHPNUAKGQZ-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN N#Cc1c(C(F)F)cccc1C(F)(F)F ZINC000263624052 181072367 /nfs/dbraw/zinc/07/23/67/181072367.db2.gz MZTKLQGHAMJRBH-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN N#Cc1ccc(C(F)F)cc1C(F)(F)F ZINC000263624092 188370382 /nfs/dbraw/zinc/37/03/82/188370382.db2.gz NHHLDUDHURVDPE-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN Fc1cc(F)c(C(F)F)cc1OC(F)(F)F ZINC000263624114 180950603 /nfs/dbraw/zinc/95/06/03/180950603.db2.gz NNAWMZRNMPRKAY-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN Fc1cc(C(F)(F)F)cc(C(F)F)c1F ZINC000263624255 386157806 /nfs/dbraw/zinc/15/78/06/386157806.db2.gz OTJNUNYYDWUOKR-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN Fc1cc(C(F)F)cc(C(F)(F)F)c1F ZINC000263624424 386160007 /nfs/dbraw/zinc/16/00/07/386160007.db2.gz QIMHGHCDXCQOHA-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN N#Cc1cccc(C(F)F)c1C(F)(F)F ZINC000263624576 181136801 /nfs/dbraw/zinc/13/68/01/181136801.db2.gz RSAWMMVCQUNGQR-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN Fc1cc(OC(F)(F)F)cc(C(F)F)c1F ZINC000263624737 386159210 /nfs/dbraw/zinc/15/92/10/386159210.db2.gz TUMFNSBVQNSFKY-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN Fc1cc(C(F)F)c(C(F)(F)F)cc1F ZINC000263624816 180947165 /nfs/dbraw/zinc/94/71/65/180947165.db2.gz UMEJAQRTDIRVDZ-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN Fc1cc(C(F)F)cc(OC(F)(F)F)c1F ZINC000263624982 180948059 /nfs/dbraw/zinc/94/80/59/180948059.db2.gz VTMIVDOLXSDAHY-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN Fc1cc(F)c(C(F)F)c(OC(F)(F)F)c1 ZINC000263624983 180950761 /nfs/dbraw/zinc/95/07/61/180950761.db2.gz VTVDEDHRQQADIT-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN Fc1cc(OC(F)(F)F)c(C(F)F)cc1F ZINC000263625165 386160191 /nfs/dbraw/zinc/16/01/91/386160191.db2.gz XHUFDKBGJYMOQA-UHFFFAOYSA-N 0 0 248.097 3.801 50 30 BHEARN N#Cc1cc(C(F)F)cc(C(F)(F)F)c1 ZINC000263625173 181085047 /nfs/dbraw/zinc/08/50/47/181085047.db2.gz XJINVMYPCVINSL-UHFFFAOYSA-N 0 0 221.128 3.515 50 30 BHEARN Fc1cc(F)c(C(F)(F)F)cc1C(F)F ZINC000263625334 386159012 /nfs/dbraw/zinc/15/90/12/386159012.db2.gz YWLRIGSYKWYEKO-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN Fc1cc(F)c(C(F)(F)F)c(C(F)F)c1 ZINC000263625398 386160127 /nfs/dbraw/zinc/16/01/27/386160127.db2.gz ZOPQIKPMBSVCEW-UHFFFAOYSA-N 0 0 232.098 3.921 50 30 BHEARN CCCc1ncc(NC(=O)C=CC(C)(C)C)cn1 ZINC000328589281 521555184 /nfs/dbraw/zinc/55/51/84/521555184.db2.gz NBRPQOHUPSHHDM-BQYQJAHWSA-N 0 0 247.342 3.619 50 30 BHEARN C=CC(=O)NCc1cc2sccc2s1 ZINC000328597210 518656117 /nfs/dbraw/zinc/65/61/17/518656117.db2.gz FVRZPLBJLIDQBN-UHFFFAOYSA-N 0 0 223.322 3.605 50 30 BHEARN C=CC(=O)NCc1ccc(-c2ccccc2F)o1 ZINC000328597246 518655929 /nfs/dbraw/zinc/65/59/29/518655929.db2.gz GFTSDFDDSIKLCZ-UHFFFAOYSA-N 0 0 245.253 3.728 50 30 BHEARN Cc1ncoc1C(=O)NCCC1=CCCCCC1 ZINC000329777180 136263089 /nfs/dbraw/zinc/26/30/89/136263089.db2.gz OSYWDXGOAFPCOS-UHFFFAOYSA-N 0 0 248.326 3.568 50 30 BHEARN C=CCn1c(C)csc1=Nc1ccc(C)cc1 ZINC000334157700 519171358 /nfs/dbraw/zinc/17/13/58/519171358.db2.gz NYOBKFJKAKPGJL-UHFFFAOYSA-N 0 0 244.363 3.585 50 30 BHEARN CCN1/C(=C\C=Nc2ccccc2)SC[C@@H]1C ZINC000334157703 371507626 /nfs/dbraw/zinc/50/76/26/371507626.db2.gz MTUISFQTYCEEJH-GYFWGGMZSA-N 0 0 246.379 3.688 50 30 BHEARN CCN1/C(=C/C=Nc2ccccc2)SC[C@@H]1C ZINC000334157705 371507512 /nfs/dbraw/zinc/50/75/12/371507512.db2.gz MTUISFQTYCEEJH-OVOCHWRYSA-N 0 0 246.379 3.688 50 30 BHEARN CCN1/C(=C/C=Nc2ccccc2)SC[C@H]1C ZINC000334157706 371507633 /nfs/dbraw/zinc/50/76/33/371507633.db2.gz MTUISFQTYCEEJH-PBRJVPETSA-N 0 0 246.379 3.688 50 30 BHEARN CCN1/C(=C\C=Nc2ccccc2)SC[C@H]1C ZINC000334157707 371507447 /nfs/dbraw/zinc/50/74/47/371507447.db2.gz MTUISFQTYCEEJH-YSJKDUBGSA-N 0 0 246.379 3.688 50 30 BHEARN Cc1nc(CSc2cccc(C#N)c2)cs1 ZINC000336316994 384206226 /nfs/dbraw/zinc/20/62/26/384206226.db2.gz UVJJQCAFDVANHY-UHFFFAOYSA-N 0 0 246.360 3.616 50 30 BHEARN CC1(C)CN(CCCC#N)c2cccc(Cl)c21 ZINC000350625036 136362689 /nfs/dbraw/zinc/36/26/89/136362689.db2.gz DGSCZENLLRWBRN-UHFFFAOYSA-N 0 0 248.757 3.741 50 30 BHEARN C=CCSC(=Nc1ccccc1)N1CCCC1 ZINC000367619681 347108655 /nfs/dbraw/zinc/10/86/55/347108655.db2.gz WIZUVCYWMFVZHF-UHFFFAOYSA-N 0 0 246.379 3.689 50 30 BHEARN N#CC1(CSc2cccc(O)c2)CCCC1 ZINC000405217441 353144277 /nfs/dbraw/zinc/14/42/77/353144277.db2.gz JDXMGFUJGVNCBV-UHFFFAOYSA-N 0 0 233.336 3.568 50 30 BHEARN Cc1cc(C2CCC2)nc(-c2ccccc2C#N)n1 ZINC000426478020 388710688 /nfs/dbraw/zinc/71/06/88/388710688.db2.gz NPSIFJQDBCLMCD-UHFFFAOYSA-N 0 0 249.317 3.591 50 30 BHEARN N#Cc1ccc(Cc2ccccc2)cc1Cl ZINC000498036616 398158502 /nfs/dbraw/zinc/15/85/02/398158502.db2.gz QJYYTBLAMFPDRS-UHFFFAOYSA-N 0 0 227.694 3.802 50 30 BHEARN CCCCCCCNC(=O)[C@H]1[C@@H]2CCCC[C@@H]21 ZINC000584904260 342738380 /nfs/dbraw/zinc/73/83/80/342738380.db2.gz STGNEYLWUBUELQ-WDNDVIMCSA-N 0 0 237.387 3.509 50 30 BHEARN CC(C)c1ccc(C#CBr)cc1 ZINC000601008700 350328981 /nfs/dbraw/zinc/32/89/81/350328981.db2.gz VBMVIZFXECLTQQ-UHFFFAOYSA-N 0 0 223.113 3.514 50 30 BHEARN Cc1ccc(C=NNc2ccc(C)cc2)s1 ZINC000606346833 372095994 /nfs/dbraw/zinc/09/59/94/372095994.db2.gz NHFSRUXORRHBHW-UHFFFAOYSA-N 0 0 230.336 3.811 50 30 BHEARN CC(=NNc1ccc(Cl)cc1)c1ccncc1 ZINC000606346860 372095861 /nfs/dbraw/zinc/09/58/61/372095861.db2.gz IPSWVQZNJAEOMA-UHFFFAOYSA-N 0 0 245.713 3.571 50 30 BHEARN CC(=NNc1ccc(Cl)cc1)c1ccccn1 ZINC000606346886 372096063 /nfs/dbraw/zinc/09/60/63/372096063.db2.gz SWDZSBVDJMZWMS-UHFFFAOYSA-N 0 0 245.713 3.571 50 30 BHEARN C[C@@H]1CCC[C@@H](C)N1N=C/C=C\c1ccccc1 ZINC000606347239 372095952 /nfs/dbraw/zinc/09/59/52/372095952.db2.gz DLIBEFFCZLWBOP-JWWBKROTSA-N 0 0 242.366 3.949 50 30 BHEARN C[C@@H]1CCC[C@@H](C)N1N=C/C=C/c1ccccc1 ZINC000606347242 372096132 /nfs/dbraw/zinc/09/61/32/372096132.db2.gz DLIBEFFCZLWBOP-MEVGWWKQSA-N 0 0 242.366 3.949 50 30 BHEARN C[C@@H]1CCC[C@H](C)N1N=C/C=C/c1ccccc1 ZINC000606347243 372096103 /nfs/dbraw/zinc/09/61/03/372096103.db2.gz DLIBEFFCZLWBOP-PWLJFYFLSA-N 0 0 242.366 3.949 50 30 BHEARN C[C@@H]1CCC[C@H](C)N1N=C/C=C\c1ccccc1 ZINC000606347244 372096142 /nfs/dbraw/zinc/09/61/42/372096142.db2.gz DLIBEFFCZLWBOP-YAHORMRYSA-N 0 0 242.366 3.949 50 30 BHEARN CC(C)c1ccc(C=NN2CCCCC2)cc1 ZINC000606347396 388389233 /nfs/dbraw/zinc/38/92/33/388389233.db2.gz VKXSKOQKNQJWTA-UHFFFAOYSA-N 0 0 230.355 3.630 50 30 BHEARN CC(=NNc1ccc(Cl)cc1)c1cccnc1 ZINC000606443476 372103179 /nfs/dbraw/zinc/10/31/79/372103179.db2.gz RCEBAYTYIARLHJ-UHFFFAOYSA-N 0 0 245.713 3.571 50 30 BHEARN N#CCc1ccc(-c2cc(F)ccc2F)cc1 ZINC000675070010 538499685 /nfs/dbraw/zinc/49/96/85/538499685.db2.gz OJMVNBTWUWDDTL-UHFFFAOYSA-N 0 0 229.229 3.698 50 30 BHEARN CN(CC(C)(C)CCC#N)c1ccsc1 ZINC000685943065 537933037 /nfs/dbraw/zinc/93/30/37/537933037.db2.gz CQOQGKMASRUXPH-UHFFFAOYSA-N 0 0 222.357 3.514 50 30 BHEARN Cc1cc(-c2ccsc2C#N)cs1 ZINC000725245691 538003607 /nfs/dbraw/zinc/00/36/07/538003607.db2.gz LFHILLBXTJKDOI-UHFFFAOYSA-N 0 0 205.307 3.657 50 30 BHEARN N#Cc1sccc1-c1ccc(F)c(F)c1 ZINC000725246347 538006490 /nfs/dbraw/zinc/00/64/90/538006490.db2.gz VWEARKDXQNZBNS-UHFFFAOYSA-N 0 0 221.231 3.565 50 30 BHEARN SCc1cc(-c2cc3ccccc3o2)on1 ZINC000725252732 538035004 /nfs/dbraw/zinc/03/50/04/538035004.db2.gz OOKUXWBUAVDFRJ-UHFFFAOYSA-N 0 0 231.276 3.518 50 30 BHEARN N#CCc1ccc(-c2ccc(F)c(F)c2F)cc1 ZINC000725272576 538104551 /nfs/dbraw/zinc/10/45/51/538104551.db2.gz QYSVKJPLNWWTKN-UHFFFAOYSA-N 0 0 247.219 3.837 50 30 BHEARN N#Cc1c(F)cccc1-c1ccnc(C(F)F)c1 ZINC000725273434 538105168 /nfs/dbraw/zinc/10/51/68/538105168.db2.gz BYTCUZFSTXQXFU-UHFFFAOYSA-N 0 0 248.207 3.697 50 30 BHEARN N#Cc1cccc(-c2ccnc(C(F)F)c2)c1 ZINC000725273438 538105132 /nfs/dbraw/zinc/10/51/32/538105132.db2.gz CFICXURFLFSSMG-UHFFFAOYSA-N 0 0 230.217 3.558 50 30 BHEARN Cc1ccc(-c2ccnc(C(F)F)c2)cc1C#N ZINC000725273440 538105107 /nfs/dbraw/zinc/10/51/07/538105107.db2.gz COELLLXEXHJOMS-UHFFFAOYSA-N 0 0 244.244 3.866 50 30 BHEARN N#Cc1sccc1-c1ccnc(C(F)F)c1 ZINC000725273585 541341232 /nfs/dbraw/zinc/34/12/32/541341232.db2.gz MTZFVOZCSNMVIV-UHFFFAOYSA-N 0 0 236.246 3.619 50 30 BHEARN N#Cc1ccc(-c2ccnc(C(F)F)c2)cc1 ZINC000725273685 538104888 /nfs/dbraw/zinc/10/48/88/538104888.db2.gz UQCJYPSAIWQTMT-UHFFFAOYSA-N 0 0 230.217 3.558 50 30 BHEARN N#Cc1ccc(-c2ccnc(C(F)F)c2)s1 ZINC000725273695 538104836 /nfs/dbraw/zinc/10/48/36/538104836.db2.gz VUOMDVJXHUFSMD-UHFFFAOYSA-N 0 0 236.246 3.619 50 30 BHEARN N#Cc1ccccc1-c1ccnc(C(F)F)c1 ZINC000725273702 538105047 /nfs/dbraw/zinc/10/50/47/538105047.db2.gz WGFRRBVIKSALAK-UHFFFAOYSA-N 0 0 230.217 3.558 50 30 BHEARN N#Cc1cccc(-c2ccc(F)c3[nH]ccc32)c1 ZINC000871590386 589770838 /nfs/dbraw/zinc/77/08/38/589770838.db2.gz QHRBKVXPVWRUSF-UHFFFAOYSA-N 0 0 236.249 3.846 50 30 BHEARN