smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name Nc1ccc(Oc2ccc(Cl)cc2)cc1 ZINC000000014479 591706893 /nfs/dbraw/zinc/70/68/93/591706893.db2.gz YTISFYMPVILQRL-UHFFFAOYSA-N 0 0 219.671 3.715 50 10 BHCARN c1cncc(C2Nc3cccc4cccc(c43)N2)c1 ZINC000000028671 398277214 /nfs/dbraw/zinc/27/72/14/398277214.db2.gz ZUOLBTXPELTJQQ-UHFFFAOYSA-N 0 0 247.301 3.771 50 10 BHCARN O=C(C=C(S)c1ccccc1)c1ccccc1 ZINC000000041774 357144155 /nfs/dbraw/zinc/14/41/55/357144155.db2.gz CELMQLYNQRJGQX-UHFFFAOYSA-N 0 0 240.327 3.678 50 10 BHCARN Cc1ccc2c(c1)-c1nc3ccccc3cc1C2=O ZINC000000050726 344100149 /nfs/dbraw/zinc/10/01/49/344100149.db2.gz FVTYVLDLZBEBQI-UHFFFAOYSA-N 0 0 245.281 3.755 50 10 BHCARN COc1ccc(CCNc2ccc(C)cc2)cc1 ZINC000000054650 175092510 /nfs/dbraw/zinc/09/25/10/175092510.db2.gz ZRRBAZPTYVNIAS-UHFFFAOYSA-N 0 0 241.334 3.658 50 10 BHCARN c1cc2cccc3c2c(c1)NC(c1ccncc1)N3 ZINC000000055558 183374810 /nfs/dbraw/zinc/37/48/10/183374810.db2.gz FEYLPNQLTHQWLH-UHFFFAOYSA-N 0 0 247.301 3.771 50 10 BHCARN CC(C)(C)c1cc(O)c(O)c(C(C)(C)C)c1 ZINC000000057141 188272088 /nfs/dbraw/zinc/27/20/88/188272088.db2.gz PJZLSMMERMMQBJ-UHFFFAOYSA-N 0 0 222.328 3.693 50 10 BHCARN Cc1cccc2cc3c(nc12)-c1ccccc1C3=O ZINC000000061648 179228649 /nfs/dbraw/zinc/22/86/49/179228649.db2.gz ISVUWXOQNSPMAH-UHFFFAOYSA-N 0 0 245.281 3.755 50 10 BHCARN Nc1nc(-c2csc3ccccc23)cs1 ZINC000000069857 346403681 /nfs/dbraw/zinc/40/36/81/346403681.db2.gz KZYOELPVZVDPGC-UHFFFAOYSA-N 0 0 232.333 3.607 50 10 BHCARN O=C1OC(c2ccccc2)=C/C1=C\c1ccccc1 ZINC000000110288 387484679 /nfs/dbraw/zinc/48/46/79/387484679.db2.gz LISLDGCWYOIVSJ-RVDMUPIBSA-N 0 0 248.281 3.668 50 10 BHCARN O=C1OC(c2ccccc2)=C/C1=C/c1ccccc1 ZINC000000110291 383828221 /nfs/dbraw/zinc/82/82/21/383828221.db2.gz LISLDGCWYOIVSJ-PTNGSMBKSA-N 0 0 248.281 3.668 50 10 BHCARN Cc1sc(N)nc1-c1ccc(C)c(Cl)c1 ZINC000000129019 178335970 /nfs/dbraw/zinc/33/59/70/178335970.db2.gz YMIXNQPUCSSBIW-UHFFFAOYSA-N 0 0 238.743 3.663 50 10 BHCARN Nc1ccc(OCc2ccccc2Cl)cc1 ZINC000000143707 342677008 /nfs/dbraw/zinc/67/70/08/342677008.db2.gz JBTSPGBABBKQJZ-UHFFFAOYSA-N 0 0 233.698 3.501 50 10 BHCARN Nc1ccc(OCc2ccc(Cl)cc2)cc1 ZINC000000144181 342677114 /nfs/dbraw/zinc/67/71/14/342677114.db2.gz ISKGMPXNIRIOQC-UHFFFAOYSA-N 0 0 233.698 3.501 50 10 BHCARN CC(C)(C)c1ccc(Oc2ccc(N)cn2)cc1 ZINC000000152719 188098848 /nfs/dbraw/zinc/09/88/48/188098848.db2.gz WHIWGRCYMQLLAO-UHFFFAOYSA-N 0 0 242.322 3.754 50 10 BHCARN Cc1cc(Oc2ccc(N)cn2)cc(C)c1Cl ZINC000000166494 178214114 /nfs/dbraw/zinc/21/41/14/178214114.db2.gz PALZTNXUZXQEFE-UHFFFAOYSA-N 0 0 248.713 3.726 50 10 BHCARN Nc1ccc(CSc2ccccc2)cc1 ZINC000000167873 342678992 /nfs/dbraw/zinc/67/89/92/342678992.db2.gz BETHGEVRYKIURN-UHFFFAOYSA-N 0 0 215.321 3.561 50 10 BHCARN Cc1ccc2c(c1)C(=O)c1cc3ccccc3nc1-2 ZINC000000225839 178944134 /nfs/dbraw/zinc/94/41/34/178944134.db2.gz QKKHEBANVNFLEA-UHFFFAOYSA-N 0 0 245.281 3.755 50 10 BHCARN c1coc(C2Nc3cccc4cccc(c43)N2)c1 ZINC000000228761 368519424 /nfs/dbraw/zinc/51/94/24/368519424.db2.gz ULYJQHBTOHTGKS-UHFFFAOYSA-N 0 0 236.274 3.969 50 10 BHCARN CN(C)c1ccc(-c2nc3ccccc3o2)cc1 ZINC000000236144 342680951 /nfs/dbraw/zinc/68/09/51/342680951.db2.gz NLWWHMRHFRTAII-UHFFFAOYSA-N 0 0 238.290 3.561 50 10 BHCARN CNc1ccc(Cl)cc1C(=O)c1ccccc1 ZINC000000243148 173479427 /nfs/dbraw/zinc/47/94/27/173479427.db2.gz WPNMLCMTDCANOZ-UHFFFAOYSA-N 0 0 245.709 3.613 50 10 in-vitro BHCARN Cc1ccc2n1CCn1cc(-c3ccccc3)cc1-2 ZINC000000257188 178972334 /nfs/dbraw/zinc/97/23/34/178972334.db2.gz XFWGMTLKQVGHBM-UHFFFAOYSA-N 0 0 248.329 3.946 50 10 BHCARN Cc1ccc(C)n1-c1cccc2cccnc21 ZINC000000295142 342682601 /nfs/dbraw/zinc/68/26/01/342682601.db2.gz JPFAPVLEUPXWEO-UHFFFAOYSA-N 0 0 222.291 3.642 50 10 BHCARN Cc1ccc(C)n1-c1ccc2ncccc2c1 ZINC000000295143 178509456 /nfs/dbraw/zinc/50/94/56/178509456.db2.gz CRQCEAIAKMUZGJ-UHFFFAOYSA-N 0 0 222.291 3.642 50 10 BHCARN Clc1ccc(Sc2nccs2)cc1 ZINC000000336812 342683829 /nfs/dbraw/zinc/68/38/29/342683829.db2.gz QOTZXBVPRSJIAJ-UHFFFAOYSA-N 0 0 227.741 3.948 50 10 BHCARN Oc1ccc(NCc2ccc(Cl)cc2)cc1 ZINC000000349067 183275560 /nfs/dbraw/zinc/27/55/60/183275560.db2.gz BTIDVIGLMGSCNH-UHFFFAOYSA-N 0 0 233.698 3.658 50 10 BHCARN CCc1ccc(CNc2ccc(O)cc2)cc1 ZINC000000359727 383859715 /nfs/dbraw/zinc/85/97/15/383859715.db2.gz DKKYUXYUADHFGE-UHFFFAOYSA-N 0 0 227.307 3.567 50 10 BHCARN COc1ccc(-n2c(C)ccc2C)cc1Cl ZINC000000361441 175044270 /nfs/dbraw/zinc/04/42/70/175044270.db2.gz CZNUWOXQPFHZQZ-UHFFFAOYSA-N 0 0 235.714 3.756 50 10 BHCARN COc1ccc(Cl)cc1-n1c(C)ccc1C ZINC000000361443 175119591 /nfs/dbraw/zinc/11/95/91/175119591.db2.gz MGTGJNRUDACWCK-UHFFFAOYSA-N 0 0 235.714 3.756 50 10 BHCARN Cc1sc(N)nc1-c1ccc(CC(C)C)cc1 ZINC000000373353 180558540 /nfs/dbraw/zinc/55/85/40/180558540.db2.gz JAWTYNQXXKBFTF-UHFFFAOYSA-N 0 0 246.379 3.899 50 10 BHCARN CCCc1ccc(-c2nc(N)sc2C)cc1 ZINC000000373505 169568494 /nfs/dbraw/zinc/56/84/94/169568494.db2.gz FARHNGNYUDSWBE-UHFFFAOYSA-N 0 0 232.352 3.653 50 10 BHCARN CC(C)(C)CC(C)(C)c1ccc(O)c(O)c1 ZINC000000394017 342686109 /nfs/dbraw/zinc/68/61/09/342686109.db2.gz BOTKTAZUSYVSFF-UHFFFAOYSA-N 0 0 222.328 3.812 50 10 BHCARN CCc1ccc(NCc2ccccc2O)cc1 ZINC000000395186 383863254 /nfs/dbraw/zinc/86/32/54/383863254.db2.gz RFGRIRIWUJHVMN-UHFFFAOYSA-N 0 0 227.307 3.567 50 10 BHCARN CCN1c2ccccc2Oc2ccccc21 ZINC000000400070 132313511 /nfs/dbraw/zinc/31/35/11/132313511.db2.gz OLAQMPNUMMADRD-UHFFFAOYSA-N 0 0 211.264 3.950 50 10 BHCARN CC1(C)C(=O)c2ccc3c(c2C1=O)-c1ccccc1-3 ZINC000000400281 387219760 /nfs/dbraw/zinc/21/97/60/387219760.db2.gz PWMNUGMXEIYXCW-UHFFFAOYSA-N 0 0 248.281 3.739 50 10 BHCARN Cc1ccc(NCc2ccc(N(C)C)cc2)cc1 ZINC000000409913 342687339 /nfs/dbraw/zinc/68/73/39/342687339.db2.gz MPIIVCDMKHOLLQ-UHFFFAOYSA-N 0 0 240.350 3.673 50 10 BHCARN Oc1ccccc1CNc1cccc(Cl)c1 ZINC000000409924 183303225 /nfs/dbraw/zinc/30/32/25/183303225.db2.gz GLNKHORJYRGXQS-UHFFFAOYSA-N 0 0 233.698 3.658 50 10 BHCARN CN(C)c1ccc(CNc2ccc(F)cc2)cc1 ZINC000000409928 356359405 /nfs/dbraw/zinc/35/94/05/356359405.db2.gz FVVRSFMHMBKUOM-UHFFFAOYSA-N 0 0 244.313 3.504 50 10 BHCARN Cc1ccccc1NCc1ccc(N(C)C)cc1 ZINC000000409931 179305802 /nfs/dbraw/zinc/30/58/02/179305802.db2.gz HROOVAVLWVCUHO-UHFFFAOYSA-N 0 0 240.350 3.673 50 10 BHCARN Cc1ccc(NCc2ccccc2O)cc1Cl ZINC000000409952 342687252 /nfs/dbraw/zinc/68/72/52/342687252.db2.gz AREQQHVZFWNKCK-UHFFFAOYSA-N 0 0 247.725 3.966 50 10 BHCARN Oc1ccccc1CNc1ccc(Cl)cc1 ZINC000000409953 183303515 /nfs/dbraw/zinc/30/35/15/183303515.db2.gz SJLCTRSOOSLQST-UHFFFAOYSA-N 0 0 233.698 3.658 50 10 BHCARN CSc1ccc(NCc2ccccc2O)cc1 ZINC000000409954 188273640 /nfs/dbraw/zinc/27/36/40/188273640.db2.gz NTQFKRXJKOBKKE-UHFFFAOYSA-N 0 0 245.347 3.726 50 10 BHCARN Cc1ccc(Cl)cc1NCc1ccccc1O ZINC000000409972 178664356 /nfs/dbraw/zinc/66/43/56/178664356.db2.gz GJHFHJZYPLMEKR-UHFFFAOYSA-N 0 0 247.725 3.966 50 10 BHCARN CCOc1ccc(N2Cc3ccccc3C2)cc1 ZINC000000439486 346418749 /nfs/dbraw/zinc/41/87/49/346418749.db2.gz ZEASNDNRJFOYFA-UHFFFAOYSA-N 0 0 239.318 3.606 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1ccc(C)c(C)c1 ZINC000000446928 178344552 /nfs/dbraw/zinc/34/45/52/178344552.db2.gz MYMVAFRDSAPHOZ-UHFFFAOYSA-N 0 0 227.307 3.523 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1c(C)cccc1C ZINC000000450364 179028835 /nfs/dbraw/zinc/02/88/35/179028835.db2.gz FMILNKQDHUCVJA-UHFFFAOYSA-N 0 0 227.307 3.523 50 10 BHCARN Cc1ccc(C)n1-c1ccc2cnccc2c1 ZINC000000451583 342687627 /nfs/dbraw/zinc/68/76/27/342687627.db2.gz PBKHGMNKWPVYDV-UHFFFAOYSA-N 0 0 222.291 3.642 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1ccc(C)cc1C ZINC000000453466 178344925 /nfs/dbraw/zinc/34/49/25/178344925.db2.gz CPJASJOAHPXUCS-UHFFFAOYSA-N 0 0 227.307 3.523 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1ccccc1Cl ZINC000000453495 342687738 /nfs/dbraw/zinc/68/77/38/342687738.db2.gz RKUALNOCZYTDIV-UHFFFAOYSA-N 0 0 233.698 3.560 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1cc(Cl)ccc1C ZINC000000453668 342687883 /nfs/dbraw/zinc/68/78/83/342687883.db2.gz ADYDUYPSKQJMOW-UHFFFAOYSA-N 0 0 247.725 3.868 50 10 BHCARN C[C@H](Nc1ccccc1)c1ccccc1O ZINC000000454066 342687755 /nfs/dbraw/zinc/68/77/55/342687755.db2.gz DBHJSOJEDRTHEP-NSHDSACASA-N 0 0 213.280 3.565 50 10 BHCARN C[C@@H](Nc1ccccc1)c1ccccc1O ZINC000000454067 342687726 /nfs/dbraw/zinc/68/77/26/342687726.db2.gz DBHJSOJEDRTHEP-LLVKDONJSA-N 0 0 213.280 3.565 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1cccc(Cl)c1 ZINC000000454147 342687609 /nfs/dbraw/zinc/68/76/09/342687609.db2.gz OHUJFCXYVKQJKN-UHFFFAOYSA-N 0 0 233.698 3.560 50 10 BHCARN Cc1cc(C)cc(Oc2ccc(N)cc2)c1 ZINC000000465542 177914210 /nfs/dbraw/zinc/91/42/10/177914210.db2.gz KUIQDVYCIYFSQV-UHFFFAOYSA-N 0 0 213.280 3.678 50 10 BHCARN Cc1cc(CO)c(C)n1-c1cccc(Cl)c1C ZINC000000470638 346419496 /nfs/dbraw/zinc/41/94/96/346419496.db2.gz PFCLSIPJDQMSLW-UHFFFAOYSA-N 0 0 249.741 3.548 50 10 BHCARN Cc1cc(CO)c(C)n1-c1c(C)cc(C)cc1C ZINC000000470869 398129167 /nfs/dbraw/zinc/12/91/67/398129167.db2.gz MBOXQWHZZQPVBL-UHFFFAOYSA-N 0 0 243.350 3.512 50 10 BHCARN Nc1ccsc1/C=C/c1cccs1 ZINC000000480746 346657672 /nfs/dbraw/zinc/65/76/72/346657672.db2.gz VRVDDPKGGKFFKL-ONEGZZNKSA-N 0 0 207.323 3.562 50 10 BHCARN Cc1ccc2cc(C(C)(C)C)c(C=S)n2c1 ZINC000000481506 346687084 /nfs/dbraw/zinc/68/70/84/346687084.db2.gz HFLBRJJCNPDYAO-UHFFFAOYSA-N 0 0 231.364 3.893 50 10 BHCARN Cc1c2ccccn2c(C=S)c1C(C)(C)C ZINC000000481512 342688512 /nfs/dbraw/zinc/68/85/12/342688512.db2.gz SVZMMZLVEAPILD-UHFFFAOYSA-N 0 0 231.364 3.893 50 10 BHCARN Cc1ccn2c(C=S)c(C(C)(C)C)cc2c1 ZINC000000481513 179411246 /nfs/dbraw/zinc/41/12/46/179411246.db2.gz YTSIJDPBLRFRBX-UHFFFAOYSA-N 0 0 231.364 3.893 50 10 BHCARN Cc1ccc2cc3c(nc2c1)-c1ccccc1C3=O ZINC000000487564 560178259 /nfs/dbraw/zinc/17/82/59/560178259.db2.gz UKHKOHUEPNXICX-UHFFFAOYSA-N 0 0 245.281 3.755 50 10 biogenic,in-vitro BHCARN O=C1c2ccccc2-c2c1cc(O)c1ccccc21 ZINC000000487753 387488753 /nfs/dbraw/zinc/48/87/53/387488753.db2.gz CMGHSVGJLXOGMT-UHFFFAOYSA-N 0 0 246.265 3.757 50 10 BHCARN Cc1ccc(C)n1-c1cccc2ncccc21 ZINC000000492833 346868206 /nfs/dbraw/zinc/86/82/06/346868206.db2.gz OCFYNJLGLXZOHU-UHFFFAOYSA-N 0 0 222.291 3.642 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1cc(C)cc(C)c1 ZINC000000555306 383875411 /nfs/dbraw/zinc/87/54/11/383875411.db2.gz LXQVCJXWGBRXTN-UHFFFAOYSA-N 0 0 227.307 3.523 50 10 BHCARN Cc1ccc(C)n1-c1ccc(F)c(C)c1 ZINC000000558987 177696719 /nfs/dbraw/zinc/69/67/19/177696719.db2.gz FFXIYGKYPLDBSA-UHFFFAOYSA-N 0 0 203.260 3.542 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1ccc(C)c(Cl)c1 ZINC000000615720 178344626 /nfs/dbraw/zinc/34/46/26/178344626.db2.gz AFKUUBLZHRTPBM-UHFFFAOYSA-N 0 0 247.725 3.868 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1ccc(Cl)cc1C ZINC000000615726 178065337 /nfs/dbraw/zinc/06/53/37/178065337.db2.gz GZAXFHWQRJIMGV-UHFFFAOYSA-N 0 0 247.725 3.868 50 10 BHCARN Nc1ccc(Oc2cccc(Cl)c2)cc1 ZINC000000859176 342693883 /nfs/dbraw/zinc/69/38/83/342693883.db2.gz COOTUHZXYCEPGE-UHFFFAOYSA-N 0 0 219.671 3.715 50 10 BHCARN CN(C)c1ccc(/C=C/c2ccccc2)cc1 ZINC000001000224 383886916 /nfs/dbraw/zinc/88/69/16/383886916.db2.gz XGHHHPDRXLIMPM-CMDGGOBGSA-N 0 0 223.319 3.923 50 10 BHCARN Cc1ccc(C)n1-c1cccc2cnccc21 ZINC000001029124 342696249 /nfs/dbraw/zinc/69/62/49/342696249.db2.gz HNMYVZPDVPHRPV-UHFFFAOYSA-N 0 0 222.291 3.642 50 10 BHCARN Cc1ccc(C)n1-c1ccc(-n2cccc2)cc1 ZINC000001043816 342696159 /nfs/dbraw/zinc/69/61/59/342696159.db2.gz SWHLKOYIOILKSU-UHFFFAOYSA-N 0 0 236.318 3.885 50 10 BHCARN C1=C[C@H]2c3cccc4c3N(C[C@@H]3CC=C[C@H]43)C[C@H]2C1 ZINC000001055869 350992149 /nfs/dbraw/zinc/99/21/49/350992149.db2.gz IEFXFGCWVIALAY-NMWPEEMBSA-N 0 0 249.357 3.840 50 10 BHCARN Nc1ccc(CSc2ccc(F)cc2)cc1 ZINC000001401511 342699971 /nfs/dbraw/zinc/69/99/71/342699971.db2.gz OOXNIELRPIXZES-UHFFFAOYSA-N 0 0 233.311 3.700 50 10 BHCARN C=C(c1ccccc1)c1ccc(N(C)C)cc1 ZINC000001509057 342702046 /nfs/dbraw/zinc/70/20/46/342702046.db2.gz CUNGEDBAKYMGML-UHFFFAOYSA-N 0 0 223.319 3.814 50 10 BHCARN Cc1ccc(NCc2ccccc2O)c(C)c1 ZINC000001601788 178765494 /nfs/dbraw/zinc/76/54/94/178765494.db2.gz XZYRLCARLHHZJT-UHFFFAOYSA-N 0 0 227.307 3.621 50 10 BHCARN Nc1ccc(Oc2ccccc2Cl)cc1 ZINC000002002350 181723717 /nfs/dbraw/zinc/72/37/17/181723717.db2.gz GKVDUWJVFNUYAR-UHFFFAOYSA-N 0 0 219.671 3.715 50 10 BHCARN Cc1ccc(C)n1-c1ccc(Cl)cc1 ZINC000002122134 342716108 /nfs/dbraw/zinc/71/61/08/342716108.db2.gz NNKFIFOSLJJRES-UHFFFAOYSA-N 0 0 205.688 3.748 50 10 BHCARN Cc1cc(C)c(NCc2ccccc2O)c(C)c1 ZINC000002170861 177867527 /nfs/dbraw/zinc/86/75/27/177867527.db2.gz UQJIKIKSHKAULG-UHFFFAOYSA-N 0 0 241.334 3.930 50 10 BHCARN CN(C)c1ccc(/C=C/c2ccc(N)cc2)cc1 ZINC000002522761 342722479 /nfs/dbraw/zinc/72/24/79/342722479.db2.gz GCHSJPKVJSMRDX-ONEGZZNKSA-N 0 0 238.334 3.505 50 10 BHCARN CC1(COc2ccc(N)cc2)CCCCC1 ZINC000002540792 168052057 /nfs/dbraw/zinc/05/20/57/168052057.db2.gz MHDJBUXPIIBKCE-UHFFFAOYSA-N 0 0 219.328 3.618 50 10 in-vitro BHCARN Cc1ccc(C)n1-c1ccc2[nH]ccc2c1 ZINC000002576303 342725338 /nfs/dbraw/zinc/72/53/38/342725338.db2.gz KEOULQHBHFWLGJ-UHFFFAOYSA-N 0 0 210.280 3.575 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@@H](c3ccncc3)[C@@H]2C1 ZINC000002578375 383978480 /nfs/dbraw/zinc/97/84/80/383978480.db2.gz XMUOAVOTTRCNEM-UNEWFSDZSA-N 0 0 248.329 3.908 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@@H](c3cccnc3)[C@@H]2C1 ZINC000002584201 342725718 /nfs/dbraw/zinc/72/57/18/342725718.db2.gz XHRJZONPWDDNHS-UNEWFSDZSA-N 0 0 248.329 3.908 50 10 BHCARN CSc1cccc(-n2c(C)ccc2C)c1 ZINC000002627798 371614431 /nfs/dbraw/zinc/61/44/31/371614431.db2.gz NVLFZGJMKHJPRN-UHFFFAOYSA-N 0 0 217.337 3.816 50 10 BHCARN Cc1sc(N)nc1-c1cc(C)c(C)cc1C ZINC000002650193 383980905 /nfs/dbraw/zinc/98/09/05/383980905.db2.gz OXFISNMEGPNATE-UHFFFAOYSA-N 0 0 232.352 3.626 50 10 BHCARN Oc1ccccc1CNc1ccccc1Cl ZINC000003278014 183303248 /nfs/dbraw/zinc/30/32/48/183303248.db2.gz JICVFOZMJQFGKJ-UHFFFAOYSA-N 0 0 233.698 3.658 50 10 BHCARN Cc1c2c(nc3ccccc13)-c1ccccc1C2=O ZINC000003324488 177636137 /nfs/dbraw/zinc/63/61/37/177636137.db2.gz NGVMSFMHPLQNDX-UHFFFAOYSA-N 0 0 245.281 3.755 50 10 BHCARN Cc1cccc(NCc2ccccc2O)c1C ZINC000003643122 179149850 /nfs/dbraw/zinc/14/98/50/179149850.db2.gz LKMUKMVVBSRNDX-UHFFFAOYSA-N 0 0 227.307 3.621 50 10 BHCARN Cc1ccc(NCc2ccccc2O)cc1C ZINC000003643124 178765467 /nfs/dbraw/zinc/76/54/67/178765467.db2.gz JRGUMMNYLCUHIB-UHFFFAOYSA-N 0 0 227.307 3.621 50 10 BHCARN Nc1ccc(Nc2nc3ccccc3s2)cc1 ZINC000003850807 342738350 /nfs/dbraw/zinc/73/83/50/342738350.db2.gz JSUWBBQTCBPTNM-UHFFFAOYSA-N 0 0 241.319 3.622 50 10 BHCARN Nc1ccc(/N=N/c2ccc([N+](=O)[O-])cc2)cc1 ZINC000003861520 342738414 /nfs/dbraw/zinc/73/84/14/342738414.db2.gz UNBOSJFEZZJZLR-CCEZHUSRSA-N 0 0 242.238 3.592 50 10 in-vitro BHCARN CN(C)c1ccc(/N=N/c2ccc(N)cc2)cc1 ZINC000003861607 342738418 /nfs/dbraw/zinc/73/84/18/342738418.db2.gz BVRIUXYMUSKBHG-WUKNDPDISA-N 0 0 240.310 3.750 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1ccc(Cl)cc1 ZINC000003885096 342738866 /nfs/dbraw/zinc/73/88/66/342738866.db2.gz CEMZCIWXACIVOA-UHFFFAOYSA-N 0 0 233.698 3.560 50 10 BHCARN Cc1ccc(/N=N/c2ccc(N)cc2)cc1 ZINC000003896823 178359474 /nfs/dbraw/zinc/35/94/74/178359474.db2.gz PBKCJNOFHGLNEZ-FOCLMDBBSA-N 0 0 211.268 3.993 50 10 BHCARN O=CC1=CC(=NNc2ccccc2)C=CC1=O ZINC000003897160 384033844 /nfs/dbraw/zinc/03/38/44/384033844.db2.gz XPVBLJIHHYLHOE-CCEZHUSRSA-N 0 0 226.235 3.620 50 10 BHCARN Cc1ccc(C)n1-c1ccc2ncsc2c1 ZINC000004003518 372114296 /nfs/dbraw/zinc/11/42/96/372114296.db2.gz IDILYOBTGGXADC-UHFFFAOYSA-N 0 0 228.320 3.704 50 10 BHCARN C1=C[C@H]2c3ccccc3N[C@@H](c3ccncc3)[C@H]2C1 ZINC000004003808 187247125 /nfs/dbraw/zinc/24/71/25/187247125.db2.gz XMUOAVOTTRCNEM-QRTARXTBSA-N 0 0 248.329 3.908 50 10 BHCARN C1=C[C@H]2c3ccccc3N[C@@H](c3cccnc3)[C@H]2C1 ZINC000004003810 187247296 /nfs/dbraw/zinc/24/72/96/187247296.db2.gz XHRJZONPWDDNHS-QRTARXTBSA-N 0 0 248.329 3.908 50 10 BHCARN Cc1noc(C)c1/N=N/c1ccc([N+](=O)[O-])cc1 ZINC000004015219 385556053 /nfs/dbraw/zinc/55/60/53/385556053.db2.gz SNRCXNZQKHKBSH-OUKQBFOZSA-N 0 0 246.226 3.615 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@@H](c3ccncc3)[C@H]2C1 ZINC000004140570 342743174 /nfs/dbraw/zinc/74/31/74/342743174.db2.gz XMUOAVOTTRCNEM-KMFMINBZSA-N 0 0 248.329 3.908 50 10 BHCARN C1=C[C@H]2c3ccccc3N[C@@H](c3ccncc3)[C@@H]2C1 ZINC000004140571 187247293 /nfs/dbraw/zinc/24/72/93/187247293.db2.gz XMUOAVOTTRCNEM-LXZKKBNFSA-N 0 0 248.329 3.908 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@@H](c3cccnc3)[C@H]2C1 ZINC000004140577 384042114 /nfs/dbraw/zinc/04/21/14/384042114.db2.gz XHRJZONPWDDNHS-KMFMINBZSA-N 0 0 248.329 3.908 50 10 BHCARN C1=C[C@H]2c3ccccc3N[C@@H](c3cccnc3)[C@@H]2C1 ZINC000004140578 187246638 /nfs/dbraw/zinc/24/66/38/187246638.db2.gz XHRJZONPWDDNHS-LXZKKBNFSA-N 0 0 248.329 3.908 50 10 BHCARN O=C(C=C(S)c1cccs1)c1ccccc1 ZINC000004193189 384926834 /nfs/dbraw/zinc/92/68/34/384926834.db2.gz ONXMTUMRMNKWSY-UHFFFAOYSA-N 0 0 246.356 3.739 50 10 BHCARN CCc1ccc(Oc2ccc(N)cc2)cc1 ZINC000004227341 384048147 /nfs/dbraw/zinc/04/81/47/384048147.db2.gz HSZDEKXXWFNXMN-UHFFFAOYSA-N 0 0 213.280 3.624 50 10 BHCARN Cc1cccc(C)c1Oc1ccc(N)cc1 ZINC000004227342 179048648 /nfs/dbraw/zinc/04/86/48/179048648.db2.gz BPXYBTUWCJUAJH-UHFFFAOYSA-N 0 0 213.280 3.678 50 10 BHCARN Cc1ccc(C)c(Oc2ccc(N)cc2)c1 ZINC000004227343 384047090 /nfs/dbraw/zinc/04/70/90/384047090.db2.gz BAZJFRJWZAPKGB-UHFFFAOYSA-N 0 0 213.280 3.678 50 10 BHCARN Cc1cccc(Oc2ccc(N)cc2)c1C ZINC000004227344 384047207 /nfs/dbraw/zinc/04/72/07/384047207.db2.gz INUXBJVAWDBGIB-UHFFFAOYSA-N 0 0 213.280 3.678 50 10 BHCARN Cc1ccc(Oc2ccc(N)cc2)cc1C ZINC000004227345 384048559 /nfs/dbraw/zinc/04/85/59/384048559.db2.gz UZSYASHQOZQTII-UHFFFAOYSA-N 0 0 213.280 3.678 50 10 BHCARN Cc1ccc(Oc2ccc(N)cc2)c(C)c1 ZINC000004227346 178820587 /nfs/dbraw/zinc/82/05/87/178820587.db2.gz XGYPQXLJXBMFHB-UHFFFAOYSA-N 0 0 213.280 3.678 50 10 BHCARN Cc1nn(C)c(Cl)c1/N=N/c1ccccc1 ZINC000004277525 180349003 /nfs/dbraw/zinc/34/90/03/180349003.db2.gz VVHYNADMYWBVPW-BUHFOSPRSA-N 0 0 234.690 3.797 50 10 BHCARN Cc1noc(C)c1/N=N/c1ccc(F)cc1F ZINC000004299973 384053868 /nfs/dbraw/zinc/05/38/68/384053868.db2.gz LTXNYLCIABTGAE-CCEZHUSRSA-N 0 0 237.209 3.985 50 10 BHCARN COc1ccc(/N=N/c2c(C)noc2C)cc1 ZINC000004322202 175049885 /nfs/dbraw/zinc/04/98/85/175049885.db2.gz GQZVEJORSBYZAF-BUHFOSPRSA-N 0 0 231.255 3.715 50 10 BHCARN c1ccc2c(c1)ccc1nc3ccccc3nc12 ZINC000004429035 385159701 /nfs/dbraw/zinc/15/97/01/385159701.db2.gz SEXRCKWGFSXUOO-UHFFFAOYSA-N 0 0 230.270 3.936 50 10 BHCARN CN(C)c1ccc(/C=C\c2ccccc2)cc1 ZINC000004522461 384062738 /nfs/dbraw/zinc/06/27/38/384062738.db2.gz XGHHHPDRXLIMPM-HJWRWDBZSA-N 0 0 223.319 3.923 50 10 BHCARN Nc1ccc(OC23CC4CC(CC(C4)C2)C3)cc1 ZINC000004575173 181721001 /nfs/dbraw/zinc/72/10/01/181721001.db2.gz HHAMGUKELAASPP-UHFFFAOYSA-N 0 0 243.350 3.616 50 10 BHCARN CCN(CC)c1ccc(-n2c(C)ccc2C)cc1 ZINC000004620710 384072734 /nfs/dbraw/zinc/07/27/34/384072734.db2.gz AOGHODQMWLAKSD-UHFFFAOYSA-N 0 0 242.366 3.940 50 10 BHCARN Cc1ccc(C)n1-c1cccc(Cl)c1 ZINC000004620714 342749619 /nfs/dbraw/zinc/74/96/19/342749619.db2.gz BIBIJBWTHPHLNZ-UHFFFAOYSA-N 0 0 205.688 3.748 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1cccc(C)c1C ZINC000004701846 179000161 /nfs/dbraw/zinc/00/01/61/179000161.db2.gz MWNHAMXKXHWMFI-UHFFFAOYSA-N 0 0 227.307 3.523 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1cccc(Cl)c1C ZINC000004702163 342750647 /nfs/dbraw/zinc/75/06/47/342750647.db2.gz GAARVPDOFYSWAV-UHFFFAOYSA-N 0 0 247.725 3.868 50 10 BHCARN CC(C)(C)c1ccc(C(C)(C)C)c(O)c1O ZINC000004728852 397925918 /nfs/dbraw/zinc/92/59/18/397925918.db2.gz WJSNKPPMBBTUKP-UHFFFAOYSA-N 0 0 222.328 3.693 50 10 BHCARN c1ccc(/N=N/c2ccc3c(c2)OCO3)cc1 ZINC000004829921 353784249 /nfs/dbraw/zinc/78/42/49/353784249.db2.gz UYHUHIONZCRBED-CCEZHUSRSA-N 0 0 226.235 3.831 50 10 BHCARN COc1ccc(NN=Nc2ccc(F)cc2)cc1 ZINC000005006033 175049923 /nfs/dbraw/zinc/04/99/23/175049923.db2.gz RSFICDVOWWXLOT-UHFFFAOYSA-N 0 0 245.257 3.945 50 10 BHCARN Oc1ccc(C23CC4CC(CC(C4)C2)C3)cc1O ZINC000005248852 183266997 /nfs/dbraw/zinc/26/69/97/183266997.db2.gz VBOJGMYOTLQJGW-UHFFFAOYSA-N 0 0 244.334 3.566 50 10 BHCARN Nc1ccc(/N=N/c2cccc([N+](=O)[O-])c2)cc1 ZINC000005420656 346217881 /nfs/dbraw/zinc/21/78/81/346217881.db2.gz MDMDJAOEKAAIGH-CCEZHUSRSA-N 0 0 242.238 3.592 50 10 BHCARN CCc1cccc(C)c1-n1c(C)cc(C=O)c1C ZINC000005585438 171852891 /nfs/dbraw/zinc/85/28/91/171852891.db2.gz WOWOFYLQUANTPC-UHFFFAOYSA-N 0 0 241.334 3.777 50 10 BHCARN Cc1cc(C=O)c(C)n1-c1cc(C)ccc1C ZINC000005588025 178462291 /nfs/dbraw/zinc/46/22/91/178462291.db2.gz WFHDRCKQDGDCQR-UHFFFAOYSA-N 0 0 227.307 3.523 50 10 BHCARN Cc1ccc(NN=NCc2ccccc2)cc1 ZINC000005781457 342769793 /nfs/dbraw/zinc/76/97/93/342769793.db2.gz IWCGEJKKDAJKJE-UHFFFAOYSA-N 0 0 225.295 3.974 50 10 BHCARN Oc1ccc(Cl)cc1N=Nc1cccnc1 ZINC000005799447 183273370 /nfs/dbraw/zinc/27/33/70/183273370.db2.gz ZZKWBYVEIPMHIC-CCEZHUSRSA-N 0 0 233.658 3.856 50 10 BHCARN Nc1ccsc1/C=C\c1cccs1 ZINC000006192243 357017310 /nfs/dbraw/zinc/01/73/10/357017310.db2.gz VRVDDPKGGKFFKL-ARJAWSKDSA-N 0 0 207.323 3.562 50 10 BHCARN c1ccc([C@@H]2CCNc3ccccc3N2)cc1 ZINC000006732100 384164750 /nfs/dbraw/zinc/16/47/50/384164750.db2.gz HGJZFDLYTIVNHC-ZDUSSCGKSA-N 0 0 224.307 3.655 50 10 BHCARN c1ccc([C@H]2CCNc3ccccc3N2)cc1 ZINC000006732101 384165637 /nfs/dbraw/zinc/16/56/37/384165637.db2.gz HGJZFDLYTIVNHC-CYBMUJFWSA-N 0 0 224.307 3.655 50 10 BHCARN Cc1cccc(C)c1NCc1ccccc1O ZINC000006912990 179043142 /nfs/dbraw/zinc/04/31/42/179043142.db2.gz YUAJPCNFGBVHCB-UHFFFAOYSA-N 0 0 227.307 3.621 50 10 BHCARN CC(=O)c1cc(C)n(-c2ccc(Cl)cc2)c1C ZINC000006918993 384170635 /nfs/dbraw/zinc/17/06/35/384170635.db2.gz RWQMMYISCOZAKD-UHFFFAOYSA-N 0 0 247.725 3.950 50 10 BHCARN Nc1ccc(Nc2ccc(Cl)cc2)cc1 ZINC000008418869 342798964 /nfs/dbraw/zinc/79/89/64/342798964.db2.gz NLGIEISQJFZTIS-UHFFFAOYSA-N 0 0 218.687 3.666 50 10 BHCARN CSc1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000008701898 384209487 /nfs/dbraw/zinc/20/94/87/384209487.db2.gz OQDUCVCWGZAWNM-UHFFFAOYSA-N 0 0 245.347 3.629 50 10 BHCARN Nc1ccc(OCCC2CCCCC2)cc1 ZINC000008722909 342803380 /nfs/dbraw/zinc/80/33/80/342803380.db2.gz KZIPKNLJWRDAKV-UHFFFAOYSA-N 0 0 219.328 3.618 50 10 BHCARN Nc1ccc(Oc2ccc3c(c2)CCC3)cc1 ZINC000009239356 342810921 /nfs/dbraw/zinc/81/09/21/342810921.db2.gz IIHYVFFHRWAUPO-UHFFFAOYSA-N 0 0 225.291 3.550 50 10 BHCARN CC(=O)c1cc(C)n(-c2ccc(C)cc2)c1C ZINC000009239675 384237118 /nfs/dbraw/zinc/23/71/18/384237118.db2.gz VBJMLARWSYKRCG-UHFFFAOYSA-N 0 0 227.307 3.605 50 10 BHCARN CCc1ccccc1Oc1ccc(N)cc1 ZINC000011804873 384298331 /nfs/dbraw/zinc/29/83/31/384298331.db2.gz YPJPFSAMWNOLRZ-UHFFFAOYSA-N 0 0 213.280 3.624 50 10 BHCARN FC(F)(F)c1ccccc1/N=N/c1ncc[nH]1 ZINC000012346290 385938370 /nfs/dbraw/zinc/93/83/70/385938370.db2.gz VDCPJZABHDALJP-WUKNDPDISA-N 0 0 240.188 3.844 50 10 BHCARN O=C1C=CC(=NNc2ccc(O)cc2)C=C1 ZINC000012428972 183268203 /nfs/dbraw/zinc/26/82/03/183268203.db2.gz WKODVHZBYIBMOC-BUHFOSPRSA-N 0 0 214.224 3.513 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@H](c3ccncc3)[C@@H]2C1 ZINC000013116603 135397368 /nfs/dbraw/zinc/39/73/68/135397368.db2.gz XMUOAVOTTRCNEM-FRFSOERESA-N 0 0 248.329 3.908 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@H](c3ccncc3)[C@H]2C1 ZINC000013116604 187241638 /nfs/dbraw/zinc/24/16/38/187241638.db2.gz XMUOAVOTTRCNEM-UKPHBRMFSA-N 0 0 248.329 3.908 50 10 BHCARN COc1ccccc1/N=N/c1c(C)noc1C ZINC000013142825 175315817 /nfs/dbraw/zinc/31/58/17/175315817.db2.gz LGQVBDFWRLUZET-BUHFOSPRSA-N 0 0 231.255 3.715 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@H](c3cccnc3)[C@@H]2C1 ZINC000013388902 187306665 /nfs/dbraw/zinc/30/66/65/187306665.db2.gz XHRJZONPWDDNHS-FRFSOERESA-N 0 0 248.329 3.908 50 10 BHCARN C1=C[C@@H]2c3ccccc3N[C@H](c3cccnc3)[C@H]2C1 ZINC000013388904 371055969 /nfs/dbraw/zinc/05/59/69/371055969.db2.gz XHRJZONPWDDNHS-UKPHBRMFSA-N 0 0 248.329 3.908 50 10 BHCARN Oc1ccc(-c2csc(=S)s2)cc1O ZINC000014628817 183264228 /nfs/dbraw/zinc/26/42/28/183264228.db2.gz MJXRUHBFTLWBNR-UHFFFAOYSA-N 0 0 242.346 3.617 50 10 BHCARN Nc1ccc(Oc2ccc(F)c(Cl)c2)cc1 ZINC000014630133 342882990 /nfs/dbraw/zinc/88/29/90/342882990.db2.gz VMXCUIQPQNJTMJ-UHFFFAOYSA-N 0 0 237.661 3.854 50 10 BHCARN C1=C[C@H]2c3cccc4c3N(C[C@@H]2C1)C[C@@H]1CC=C[C@H]41 ZINC000015135158 132322618 /nfs/dbraw/zinc/32/26/18/132322618.db2.gz IEFXFGCWVIALAY-ZQDZILKHSA-N 0 0 249.357 3.840 50 10 BHCARN C1=C[C@@H]2c3cccc4c3N(C[C@@H]2C1)C[C@@H]1CC=C[C@H]41 ZINC000015135160 132322821 /nfs/dbraw/zinc/32/28/21/132322821.db2.gz IEFXFGCWVIALAY-AJNGGQMLSA-N 0 0 249.357 3.840 50 10 BHCARN C1=C[C@@H]2c3cccc4c3N(C[C@@H]2C1)C[C@H]1CC=C[C@H]41 ZINC000015135162 132322795 /nfs/dbraw/zinc/32/27/95/132322795.db2.gz IEFXFGCWVIALAY-XGUBFFRZSA-N 0 0 249.357 3.840 50 10 BHCARN CN(C)/N=N/c1ccc(-c2ccccc2)cc1 ZINC000016892272 172353710 /nfs/dbraw/zinc/35/37/10/172353710.db2.gz WIPXHMSXTWJKCY-FOCLMDBBSA-N 0 0 225.295 3.914 50 10 BHCARN O=[N+]([O-])c1cccc(NN=Nc2ccccc2)c1 ZINC000017354830 343271750 /nfs/dbraw/zinc/27/17/50/343271750.db2.gz MKDXOZANWLVESV-UHFFFAOYSA-N 0 0 242.238 3.706 50 10 BHCARN Nc1ccc(/N=N/c2ccccc2)cc1[N+](=O)[O-] ZINC000017720761 342927717 /nfs/dbraw/zinc/92/77/17/342927717.db2.gz CBULPXZYVCBKMF-CCEZHUSRSA-N 0 0 242.238 3.592 50 10 BHCARN O=C1C=CC(=NNc2cccc([N+](=O)[O-])c2)C=C1 ZINC000018057938 342930960 /nfs/dbraw/zinc/93/09/60/342930960.db2.gz SLYQPPRDXYMFGP-BUHFOSPRSA-N 0 0 243.222 3.716 50 10 BHCARN Cc1cc(/N=N/c2ccccc2)ccc1N ZINC000018069175 344651071 /nfs/dbraw/zinc/65/10/71/344651071.db2.gz ZQNCDLBRYKNRBK-FOCLMDBBSA-N 0 0 211.268 3.993 50 10 BHCARN COc1cc(/N=N/c2ccccc2)ccc1N ZINC000018115581 342931780 /nfs/dbraw/zinc/93/17/80/342931780.db2.gz BQDAFHDHPLPCLC-FOCLMDBBSA-N 0 0 227.267 3.693 50 10 BHCARN COC(=O)c1ccc(/N=N/c2ccccc2)cc1 ZINC000018145517 384308939 /nfs/dbraw/zinc/30/89/39/384308939.db2.gz SUFXZYCPKGRJIZ-FOCLMDBBSA-N 0 0 240.262 3.889 50 10 BHCARN CCOc1ccc(N=Nc2nc(C)c[nH]2)cc1 ZINC000018194701 384986012 /nfs/dbraw/zinc/98/60/12/384986012.db2.gz DNLMSFKQRKZGKK-FOCLMDBBSA-N 0 0 230.271 3.532 50 10 BHCARN Nc1ccc(OCc2cccc(Cl)c2)cc1 ZINC000019276601 589834417 /nfs/dbraw/zinc/83/44/17/589834417.db2.gz SSJSHCMGUKSNKE-UHFFFAOYSA-N 0 0 233.698 3.501 50 10 BHCARN Nc1ccc(CCc2ccc(Cl)cc2)cc1 ZINC000019735540 181705595 /nfs/dbraw/zinc/70/55/95/181705595.db2.gz UYYBSDJRXMMCAA-UHFFFAOYSA-N 0 0 231.726 3.707 50 10 BHCARN CSc1cccc(-n2c(C)cc(C=O)c2C)c1 ZINC000019806611 175579237 /nfs/dbraw/zinc/57/92/37/175579237.db2.gz JWVSAYKXOKYWFR-UHFFFAOYSA-N 0 0 245.347 3.629 50 10 BHCARN Oc1ccc(Cl)cc1CNc1ccccc1 ZINC000019879465 183272950 /nfs/dbraw/zinc/27/29/50/183272950.db2.gz XVJFPGCDFSGVRA-UHFFFAOYSA-N 0 0 233.698 3.658 50 10 BHCARN CCCC[C@@H](CC)COc1ccc(N)cc1 ZINC000019899012 521038579 /nfs/dbraw/zinc/03/85/79/521038579.db2.gz WQXGWJYOTIQXRB-GFCCVEGCSA-N 0 0 221.344 3.864 50 10 BHCARN CCCC[C@H](CC)COc1ccc(N)cc1 ZINC000019899013 521180353 /nfs/dbraw/zinc/18/03/53/521180353.db2.gz WQXGWJYOTIQXRB-LBPRGKRZSA-N 0 0 221.344 3.864 50 10 BHCARN CSc1cccc(NCc2ccccc2O)c1 ZINC000019900549 342962165 /nfs/dbraw/zinc/96/21/65/342962165.db2.gz FSAYQTMAKVZAQK-UHFFFAOYSA-N 0 0 245.347 3.726 50 10 BHCARN Cc1cc(C)cc(NCc2ccccc2O)c1 ZINC000019952671 342964355 /nfs/dbraw/zinc/96/43/55/342964355.db2.gz MEFVXRUKMAXRMV-UHFFFAOYSA-N 0 0 227.307 3.621 50 10 BHCARN CCc1cccc(NCc2ccccc2O)c1 ZINC000019962131 384563926 /nfs/dbraw/zinc/56/39/26/384563926.db2.gz LRMQEJMUUNSLQG-UHFFFAOYSA-N 0 0 227.307 3.567 50 10 BHCARN Cc1ccc(NCc2cc(Cl)ccc2O)cc1 ZINC000019964486 342965356 /nfs/dbraw/zinc/96/53/56/342965356.db2.gz DRDMVHBANUKDEK-UHFFFAOYSA-N 0 0 247.725 3.966 50 10 BHCARN Cc1ccccc1NCc1cc(Cl)ccc1O ZINC000019965047 179305789 /nfs/dbraw/zinc/30/57/89/179305789.db2.gz JBVUIVLGMSTLDH-UHFFFAOYSA-N 0 0 247.725 3.966 50 10 BHCARN CCCc1ccc(-n2c(C)cc(C=O)c2C)cc1 ZINC000020285002 342980612 /nfs/dbraw/zinc/98/06/12/342980612.db2.gz YCGFTRFZWBGBMJ-UHFFFAOYSA-N 0 0 241.334 3.859 50 10 BHCARN Nc1ccc(Oc2cccc3cccnc32)cc1 ZINC000020296633 181724014 /nfs/dbraw/zinc/72/40/14/181724014.db2.gz SAAYSIWKJVTQTL-UHFFFAOYSA-N 0 0 236.274 3.609 50 10 BHCARN CC(C)(C)[NH2+]Cc1cc(Cl)cc(Cl)c1[O-] ZINC000022143295 343042401 /nfs/dbraw/zinc/04/24/01/343042401.db2.gz CDPRKIQMGOCHIX-UHFFFAOYSA-N 0 0 248.153 3.587 50 10 BHCARN CC(C)N(c1ccccc1)c1ccc(N)cc1 ZINC000031622953 356696081 /nfs/dbraw/zinc/69/60/81/356696081.db2.gz VRKQEIXDEZVPSY-UHFFFAOYSA-N 0 0 226.323 3.815 50 10 BHCARN O=C(C=C(S)c1ccccc1)c1cccs1 ZINC000032106039 368404281 /nfs/dbraw/zinc/40/42/81/368404281.db2.gz KWFVMAVGHZVBOG-UHFFFAOYSA-N 0 0 246.356 3.739 50 10 BHCARN CC(C)(C)c1nc(-c2ccc(O)c(O)c2)cs1 ZINC000032911925 187765823 /nfs/dbraw/zinc/76/58/23/187765823.db2.gz BBKJRJSQANTTFZ-UHFFFAOYSA-N 0 0 249.335 3.519 50 10 BHCARN Cc1cccc(CCCc2ccc(N)cc2)c1 ZINC000034234602 179056066 /nfs/dbraw/zinc/05/60/66/179056066.db2.gz PNIPHQJDUOTAPP-UHFFFAOYSA-N 0 0 225.335 3.753 50 10 BHCARN CN(C)c1ccc(C2=Cc3ccccc3C2)cc1 ZINC000036381157 343317472 /nfs/dbraw/zinc/31/74/72/343317472.db2.gz XQSUIYUDVUTZKM-UHFFFAOYSA-N 0 0 235.330 3.849 50 10 BHCARN Cc1ccc(CCCc2ccc(N)cc2)cc1 ZINC000039591760 343391021 /nfs/dbraw/zinc/39/10/21/343391021.db2.gz URPVXOSXGYJGIL-UHFFFAOYSA-N 0 0 225.335 3.753 50 10 BHCARN S=C(C(=S)c1ccccc1)c1ccccc1 ZINC000044075798 343491406 /nfs/dbraw/zinc/49/14/06/343491406.db2.gz RGGQZDHISCPFHM-UHFFFAOYSA-N 0 0 242.368 3.823 50 10 BHCARN CCn1c(-c2ccc(C)cc2)cnc1SC ZINC000044085251 172130354 /nfs/dbraw/zinc/13/03/54/172130354.db2.gz UMHFCIVHKZTQFE-UHFFFAOYSA-N 0 0 232.352 3.600 50 10 BHCARN Nc1ccc(Oc2ccnc3ccccc32)cc1 ZINC000044376725 343499255 /nfs/dbraw/zinc/49/92/55/343499255.db2.gz IWMHEXQDMAAWAX-UHFFFAOYSA-N 0 0 236.274 3.609 50 10 BHCARN Cc1cc(NCc2ccccc2O)ccc1Cl ZINC000044836114 178172919 /nfs/dbraw/zinc/17/29/19/178172919.db2.gz AGBRLBOKZXSYOJ-UHFFFAOYSA-N 0 0 247.725 3.966 50 10 BHCARN Nc1ccc(CCCc2ccc(F)cc2)cc1 ZINC000047845247 181705113 /nfs/dbraw/zinc/70/51/13/181705113.db2.gz SLERLVNNLWBCMS-UHFFFAOYSA-N 0 0 229.298 3.583 50 10 BHCARN Nc1ccc(CCCc2cccc(F)c2)cc1 ZINC000047845249 181704611 /nfs/dbraw/zinc/70/46/11/181704611.db2.gz NTYVBOYPIIAFRR-UHFFFAOYSA-N 0 0 229.298 3.583 50 10 BHCARN Nc1ccc(CCCc2ccccc2F)cc1 ZINC000047845250 343566736 /nfs/dbraw/zinc/56/67/36/343566736.db2.gz JZIMUKUMIXULQF-UHFFFAOYSA-N 0 0 229.298 3.583 50 10 BHCARN Cc1ccccc1CCCc1ccc(N)cc1 ZINC000047845254 179264302 /nfs/dbraw/zinc/26/43/02/179264302.db2.gz WYHUKRRHYKWZKU-UHFFFAOYSA-N 0 0 225.335 3.753 50 10 BHCARN Nc1ccc(/N=N/c2ccc(Cl)cc2)c(N)c1 ZINC000063772503 385236982 /nfs/dbraw/zinc/23/69/82/385236982.db2.gz KWDDCOKSYXDDKJ-WUKNDPDISA-N 0 0 246.701 3.920 50 10 BHCARN Nc1ccc(Oc2ccc(Cl)cc2F)cc1 ZINC000071766690 181722300 /nfs/dbraw/zinc/72/23/00/181722300.db2.gz GMYJNURSKLSHHK-UHFFFAOYSA-N 0 0 237.661 3.854 50 10 BHCARN O=C1C=CC(=NNc2cccnc2Cl)C=C1 ZINC000071782194 183267455 /nfs/dbraw/zinc/26/74/55/183267455.db2.gz BRJIKWSCTODNFC-CCEZHUSRSA-N 0 0 233.658 3.856 50 10 BHCARN S=C1SCc2cc3ccccc3cc21 ZINC000075260462 356927905 /nfs/dbraw/zinc/92/79/05/356927905.db2.gz WWQWDHAKBCITFG-UHFFFAOYSA-N 0 0 216.330 3.762 50 10 BHCARN C/N=N/c1ccccc1-c1ccc(N)cc1 ZINC000087492889 187286088 /nfs/dbraw/zinc/28/60/88/187286088.db2.gz XNGOXCWNMICCTB-FOCLMDBBSA-N 0 0 211.268 3.649 50 10 BHCARN CC(C)=C/C=C\c1ccc(N(C)C)cc1 ZINC000095611661 188499746 /nfs/dbraw/zinc/49/97/46/188499746.db2.gz HKZCETXCMPPFHR-ALCCZGGFSA-N 0 0 201.313 3.732 50 10 BHCARN Cc1n[nH]c(C)c1/N=N/c1ccc(F)cc1F ZINC000095626604 179817704 /nfs/dbraw/zinc/81/77/04/179817704.db2.gz ZQRHPDOOYYTCTO-WUKNDPDISA-N 0 0 236.225 3.720 50 10 BHCARN O=C1c2ccccc2SC1c1ccncc1 ZINC000096027613 371382448 /nfs/dbraw/zinc/38/24/48/371382448.db2.gz VHVOISYLPDYJRB-UHFFFAOYSA-N 0 0 227.288 3.669 50 10 BHCARN O=C1C=CC(=NNc2ccc3[nH]cnc3c2)C=C1 ZINC000096191715 183267123 /nfs/dbraw/zinc/26/71/23/183267123.db2.gz WHDCTGTUAPTVHK-WUKNDPDISA-N 0 0 238.250 3.684 50 10 BHCARN CC[C@H](N=[N+]=[N-])C(=O)c1c(C)[nH]c2ccccc21 ZINC000097977251 398251128 /nfs/dbraw/zinc/25/11/28/398251128.db2.gz VDSHQSTZGQNCBO-JTQLQIEISA-N 0 0 242.282 3.748 50 10 BHCARN CC[C@@H](N=[N+]=[N-])C(=O)c1c(C)[nH]c2ccccc21 ZINC000097977252 398251368 /nfs/dbraw/zinc/25/13/68/398251368.db2.gz VDSHQSTZGQNCBO-SNVBAGLBSA-N 0 0 242.282 3.748 50 10 BHCARN Cc1ccccc1CSc1nccs1 ZINC000098078738 179287700 /nfs/dbraw/zinc/28/77/00/179287700.db2.gz IHVUCGZPBVHWCR-UHFFFAOYSA-N 0 0 221.350 3.744 50 10 BHCARN CC1=NC(=NNc2ccccc2)C(=O)C=C1 ZINC000100001934 384606712 /nfs/dbraw/zinc/60/67/12/384606712.db2.gz LOCPVWIREQIGNQ-CCEZHUSRSA-N 0 0 213.240 3.511 50 10 in-vivo BHCARN O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)C=C1 ZINC000100009140 384608244 /nfs/dbraw/zinc/60/82/44/384608244.db2.gz NRJPVIOTANUINF-BUHFOSPRSA-N 0 0 243.222 3.716 50 10 BHCARN CN(C)c1ccc(NN=C2C=CC(=O)C=C2)cc1 ZINC000100013115 172549204 /nfs/dbraw/zinc/54/92/04/172549204.db2.gz CQKQINNUKSBEQR-FOCLMDBBSA-N 0 0 241.294 3.874 50 10 BHCARN CN(C)c1ccc(/N=N/c2ccccn2)cc1 ZINC000100024653 172549277 /nfs/dbraw/zinc/54/92/77/172549277.db2.gz IOJNPSPGHUEJAQ-FOCLMDBBSA-N 0 0 226.283 3.563 50 10 BHCARN CC1=CC(=NNc2ccc(N)cc2)C(=O)C=C1 ZINC000100132170 178784059 /nfs/dbraw/zinc/78/40/59/178784059.db2.gz ZYDVITSLUNFSSH-FOCLMDBBSA-N 0 0 227.267 3.698 50 10 BHCARN O=C1C=CC=CC1=NNc1ccccc1O ZINC000100262563 183300271 /nfs/dbraw/zinc/30/02/71/183300271.db2.gz JFEVWPNAOCPRHQ-BUHFOSPRSA-N 0 0 214.224 3.513 50 10 BHCARN COC1=CC(=NNc2ccccc2)C(=O)C=C1 ZINC000100274649 191062906 /nfs/dbraw/zinc/06/29/06/191062906.db2.gz NMGAKGJJUJHMHX-CCEZHUSRSA-N 0 0 228.251 3.816 50 10 BHCARN Cc1ccc(O)c(N=Nc2nccs2)c1 ZINC000100291422 178783208 /nfs/dbraw/zinc/78/32/08/178783208.db2.gz MZRKINSTWYZJLV-OUKQBFOZSA-N 0 0 219.269 3.573 50 10 BHCARN O=C(/N=N/c1ccccc1)c1ccccc1 ZINC000100357567 384636236 /nfs/dbraw/zinc/63/62/36/384636236.db2.gz MHJUNMARMFAUBI-CCEZHUSRSA-N 0 0 210.236 3.611 50 10 BHCARN CC1(C)CC(=S)C=C(N2CCCCC2)C1 ZINC000100520672 385564440 /nfs/dbraw/zinc/56/44/40/385564440.db2.gz FIUUQJPMDQRZAJ-UHFFFAOYSA-N 0 0 223.385 3.546 50 10 BHCARN Cn1c2ccccc2nc1/N=N/c1ccccc1 ZINC000100536077 384647312 /nfs/dbraw/zinc/64/73/12/384647312.db2.gz INKMRFJWZYZHIL-WUKNDPDISA-N 0 0 236.278 3.989 50 10 BHCARN CC(=O)Nc1c(Cl)cc(N=N)cc1Cl ZINC000101013788 187291069 /nfs/dbraw/zinc/29/10/69/187291069.db2.gz WIKFILBOTZLJIZ-UHFFFAOYSA-N 0 0 232.070 3.614 50 10 BHCARN CCOc1ccc(/N=N/c2c(C)n[nH]c2C)cc1 ZINC000102296575 384705300 /nfs/dbraw/zinc/70/53/00/384705300.db2.gz OCICVMSIKCQSCE-WUKNDPDISA-N 0 0 244.298 3.841 50 10 BHCARN CC(C)(C)c1cnc(SCC(F)F)s1 ZINC000170664061 363993757 /nfs/dbraw/zinc/99/37/57/363993757.db2.gz HJBMHKCVQBCHOR-UHFFFAOYSA-N 0 0 237.340 3.798 50 10 BHCARN Cc1ccc(C)n1-c1ccc2cc[nH]c2c1 ZINC000215980929 385856079 /nfs/dbraw/zinc/85/60/79/385856079.db2.gz ZICYXHGTWSBXCC-UHFFFAOYSA-N 0 0 210.280 3.575 50 10 BHCARN OCc1ccc(N=Nc2ccccc2)cc1 ZINC000242543526 527635363 /nfs/dbraw/zinc/63/53/63/527635363.db2.gz KDTXPUDCLDUROO-UHFFFAOYSA-N 0 0 212.252 3.594 50 10 BHCARN Cc1nn(C)c(C)c1N=Nc1ccccc1F ZINC000252604297 358210814 /nfs/dbraw/zinc/21/08/14/358210814.db2.gz FYGWZAYBFIUFOT-UHFFFAOYSA-N 0 0 232.262 3.591 50 10 BHCARN COc1ccc(N=Nc2c(C)noc2C)cc1 ZINC000252606321 363992900 /nfs/dbraw/zinc/99/29/00/363992900.db2.gz GQZVEJORSBYZAF-UHFFFAOYSA-N 0 0 231.255 3.715 50 10 BHCARN O=C1C=CC(=NNc2ccccc2[N+](=O)[O-])C=C1 ZINC000252610371 527402736 /nfs/dbraw/zinc/40/27/36/527402736.db2.gz IBDIGFWTFKXXAG-UHFFFAOYSA-N 0 0 243.222 3.716 50 10 BHCARN Cn1c2ccccc2nc1N=Nc1ccccc1 ZINC000252611767 527116264 /nfs/dbraw/zinc/11/62/64/527116264.db2.gz INKMRFJWZYZHIL-UHFFFAOYSA-N 0 0 236.278 3.989 50 10 BHCARN Cc1nn(C)c(C)c1N=Nc1ccc(F)cc1 ZINC000252617443 364092782 /nfs/dbraw/zinc/09/27/82/364092782.db2.gz KSXDIBMVXJNBQW-UHFFFAOYSA-N 0 0 232.262 3.591 50 10 BHCARN COc1ccc(N=Nc2ccc(CO)cc2)cc1 ZINC000252622895 524450174 /nfs/dbraw/zinc/45/01/74/524450174.db2.gz OFFHRTAABMTUCR-UHFFFAOYSA-N 0 0 242.278 3.603 50 10 BHCARN O=C1C=CC(=NNc2ccc([N+](=O)[O-])cc2)C=C1 ZINC000254392989 387344219 /nfs/dbraw/zinc/34/42/19/387344219.db2.gz NRJPVIOTANUINF-UHFFFAOYSA-N 0 0 243.222 3.716 50 10 BHCARN O=C1C=CC(=NNc2ccc(O)cc2)C=C1 ZINC000254488515 183275552 /nfs/dbraw/zinc/27/55/52/183275552.db2.gz WKODVHZBYIBMOC-UHFFFAOYSA-N 0 0 214.224 3.513 50 10 BHCARN O=CC1=CC(=NNc2ccccc2)C=CC1=O ZINC000254856018 385697941 /nfs/dbraw/zinc/69/79/41/385697941.db2.gz XPVBLJIHHYLHOE-UHFFFAOYSA-N 0 0 226.235 3.620 50 10 BHCARN Clc1nc(CSc2nccs2)cs1 ZINC000306891098 351304624 /nfs/dbraw/zinc/30/46/24/351304624.db2.gz WKVWAQMZCPZUBS-UHFFFAOYSA-N 0 0 248.785 3.545 50 10 BHCARN