Abametapir的三维结构(DB11932)

15664 oechem - 10051722373 d 26 27 0 0 0 0 0 0 0999 V2000型1.3311 1.1405 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3311 -1.1405 -0.2974 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7215 -0.0237 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7215 0.0237 0.0198 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4498 0.0114 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 -0.0114 -0.0125 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3964 -1.1939 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3965 1.1939 0.3276 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7866 -1.1676 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.78651.1676 - 0.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6829 1.1276 -0.3055 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6829 -1.1276 -0.3054 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9356 0.0719 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9356 -0.0719 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8860 -2.1151 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8860 2.1152 0.5891 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3424 -2.0696 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 2.0696 0.5498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1422 2.0772 -0.5621 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1421 -2.0773 -0.5620H 0 0 0 0 0 0 0 0 0 0 0 0 5.3629 -0.8883 -0.3495 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2874 0.8241 -0.7550 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3213 0.3248 0.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2875 -0.8262 -0.7529 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3214 -0.3220 0.9523 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3627 0.8874 -0.3524 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 11 1 0 0 0 0 2 4 2 0 0 0 0 2 12 1 4 0 0 0 0 3 1 0 0 0 0 3 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 11 2 0 0 0 0 5 13 1 0 0 0 0 6 10 1 0 0 0 0 6 12 2 0 0 0 0 6 14 1 00 0 0 7 9 2 0 0 0 0 7 15 1 0 0 0 0 8 10 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 12 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 13 23 1 0 0 0 0 14 24 1 0 0 0 0 14 25 1 0 0 0 0 14 26 1 0 0 0 0 M END > <DATABASE_ID> DB11932 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/PTRATZCAGVBFIQ-UHFFFAOYSA-N/SDF?record_type=3d > <SMILES> CC1=CC=C(N=C1)C1=CC=C(C)C=N1 > <INCHI_IDENTIFIER> InChI=1S/C12H12N2/c1-9-3-5-11(13-7-9)12-6-4-10(2)8-14-12/h3-8H,1-2H3 > <INCHI_KEY> PTRATZCAGVBFIQ-UHFFFAOYSA-N > <FORMULA> C12H12N2 > <MOLECULAR_WEIGHT> 184.242 > <EXACT_MASS> 184.100048394 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 26 > <JCHEM_AVERAGE_POLARIZABILITY> 21.308173217097377 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> 5,5'-dimethyl-2,2'-bipyridine > <ALOGPS_LOGP> 2.43 > <JCHEM_LOGP> 2.983669754 > <ALOGPS_LOGS> -2.27 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 0 > <JCHEM_PKA_STRONGEST_BASIC> 3.7957277554247026 > <JCHEM_POLAR_SURFACE_AREA> 25.78 > <JCHEM_REFRACTIVITY> 56.2188 > <JCHEM_ROTATABLE_BOND_COUNT> 1 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 9.80e-01 g/l > <JCHEM_TRADITIONAL_IUPAC> 5,5'-dimethyl-2,2'-bipyridine > <JCHEM_VEBER_RULE> 1 $$$$

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Abametapir的三维结构(DB11932)

Abametapir的结构(DB11932)