苯海拉明的三维结构(DB01075)

3100 oechem 41 - 10051719293 d 40 0 0 0 0 0 0 0999 V2000型1.1059 -0.1835 -0.0781 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9166 -0.6273 -0.0129 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1675 -0.0764 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7987 1.2595 0.2106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0612 -1.2529 0.2017 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9875 0.8427 0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3251 0.6689 -0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6592 1.8446 1.1223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0113 -1.6643 1.1181 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.49991.8642 - -0.9973 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9042 -1.8847 -1.0181 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0963 -0.7539 1.4330 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1945 -0.7967 -0.7036 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2403 3.0751 0.8160 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8336 -2.7463 0.8037 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0810 3.0948 -1.3036 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7266 -2.9666 -1.3326 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9512 3.7001 -0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6913 -3.3973 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0189 - -0.11971.6272 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6469 1.8477 0.0995 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0813 0.8350 1.4502 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1581 0.7173 -1.4263 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9941 1.4950 -0.0699 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8876 1.3713 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1286 -1.1692 2.0773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1466 1.4017 -1.7375 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1663 -1.5596 -1.7453 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1450 -0.9029 1.9530 H 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 4.6188 0.1055 1.8689 H0 0 0 0 0 0 4.6843 -1.6502 1.6660 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6120 -1.7900 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9323 -0.0449 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -0.7282 -1.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9171 3.5470 1.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5839 -3.0824 1.5133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8621 3.5781 -2.2514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6176 -3.4723 -2.2875 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4049 4.6575 -0.6363 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3318 -4.2395 -0.6666 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 12 1 0 0 0 0 2 13 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 20 1 0 0 0 0 4 8 2 0 0 0 0 4 10 1 0 0 0 0 5 9 2 0 0 0 0 5 11 1 0 0 0 0 6 7 1 0 0 0 0 6 21 1 0 0 0 0 6 22 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 14 1 0 0 0 0 8 25 1 0 0 0 0 9 15 1 0 0 0 0 9 26 1 0 0 0 0 10 16 2 0 0 0 0 10 27 1 0 0 0 0 11 17 2 0 0 0 0 11 28 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 12 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > <DATABASE_ID> DB01075 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/ZZVUWRFHKOJYTH-UHFFFAOYSA-N/SDF?record_type=3d > <SMILES> CN(C)CCOC(C1=CC=CC=C1)C1=CC=CC=C1 > <INCHI_IDENTIFIER> InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3 > <INCHI_KEY> ZZVUWRFHKOJYTH-UHFFFAOYSA-N > <FORMULA> C17H21NO > <MOLECULAR_WEIGHT> 255.3547 > <EXACT_MASS> 255.162314299 > <JCHEM_ACCEPTOR_COUNT> 2 > <JCHEM_ATOM_COUNT> 40 > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> 0.9866015468090229 > <JCHEM_AVERAGE_POLARIZABILITY> 29.859328856172915 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 0 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> [2-(diphenylmethoxy)ethyl]dimethylamine > <ALOGPS_LOGP> 3.44 > <JCHEM_LOGP> 3.651907262 > <ALOGPS_LOGS> -3.53 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NEUTRAL_CHARGE> 1 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> 1 > <JCHEM_PKA_STRONGEST_BASIC> 8.867087128683956 > <JCHEM_POLAR_SURFACE_AREA> 12.47 > <JCHEM_REFRACTIVITY> 79.92700000000002 > <JCHEM_ROTATABLE_BOND_COUNT> 6 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 7.52e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> tetrahydrofolic acid > <JCHEM_VEBER_RULE> 1 $$$$

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苯海拉明的三维结构(DB01075)

苯海拉明结构(DB01075)