萘普生(DB00788)三维结构

156391 oechem - 10051719233 d 31 32 0 1 0 0 0 0 0999 V2000型-4.6881 -0.1815 -0.2526 O 0 0 0 0 0 0 0 0 0 0 0 0 5.0783 0.7631 -0.4703 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0804 1.2333 -1.4314 O 0 0 0 0 0 0 0 0 0 0 0 0 3.1415 -0.3998 0.3840 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6726 -0.5832 0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5809 0.3324 0.2498 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0939 -0.9290 -0.1355 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8050 0.4888 0.4154 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1681 -1.8237 -0.1750 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2060-1.9969 -0.3440 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5460 -0.0026 1.8183 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4687 1.4004 0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4796 -1.0854 -0.3012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3472 -0.0133 -0.0899 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7333 0.6153 -0.6004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8427 1.2271 0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5181 0.9551 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6438 -1.3498 0.1536 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.4581 0.7128 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8297 -2.6692 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5782 -2.9753 -0.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6340 -0.0263 1.9433 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2107 1.0106 2.0662 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1108 -0.6925 2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0955 2.3786 0.7549 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8904 -2.0491 -0.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4593 2.1010 0.4696 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4377 1.4135 -1.1108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5525 0.6414 -0.1934 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3049 1.7622 -0.7276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4576 1.2902 1.0226 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 17 1 0 0 0 0 2 15 1 0 0 0 0 2 28 1 0 0 0 0 3 15 2 0 0 0 0 4 5 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 18 1 0 0 0 0 5 8 2 0 0 0 0 5 9 1 0 0 0 0 6 7 2 0 0 0 0 6 8 1 0 0 0 0 6 12 1 0 0 0 0 7 10 1 0 0 0 0 7 13 1 0 0 0 0 8 19 1 0 0 0 0 9 10 2 0 0 0 0 9 20 1 0 0 0 0 10 21 1 0 0 0 0 11 22 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 12 16 2 0 0 0 0 12 25 1 0 0 0 0 13 14 2 0 0 0 0 13 26 1 0 0 0 0 14 16 1 0 0 0 0 16 27 1 0 0 0 0 17 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 M END > <DATABASE_ID> DB00788 > <DATABASE_NAME> drugbank > <ORIGINAL_SOURCE> PUBCHEM > <ORIGINAL_SOURCE_URL> https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/CMWTZPSULFXXJA-VIFPVBQESA-N/SDF?record_type=3d > <SMILES> COC1=CC2=C(C=C1)C=C(C=C2)[C@H](C)C(O)=O > <INCHI_IDENTIFIER> InChI=1S/C14H14O3/c1-9(14(15)16)10-3-4-12-8-13(17-2)6-5-11(12)7-10/h3-9H,1-2H3,(H,15,16)/t9-/m0/s1 > <INCHI_KEY> CMWTZPSULFXXJA-VIFPVBQESA-N > <FORMULA> C14H14O3 > <MOLECULAR_WEIGHT> 230.2592 > <EXACT_MASS> 230.094294314 > <JCHEM_ACCEPTOR_COUNT> 3 > <JCHEM_ATOM_COUNT> 31 > <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE> -0.9984523218733179 > <JCHEM_AVERAGE_POLARIZABILITY> 24.805555879075378 > <JCHEM_BIOAVAILABILITY> 1 > <JCHEM_DONOR_COUNT> 1 > <JCHEM_FORMAL_CHARGE> 0 > <JCHEM_GHOSE_FILTER> 1 > <JCHEM_IUPAC> (2S)-2-(6-methoxynaphthalen-2-yl)propanoic acid > <ALOGPS_LOGP> 3.29 > <JCHEM_LOGP> 2.985785874666666 > <ALOGPS_LOGS> -3.65 > <JCHEM_MDDR_LIKE_RULE> 0 > <JCHEM_NEUTRAL_CHARGE> -1 > <JCHEM_NUMBER_OF_RINGS> 2 > <JCHEM_PHYSIOLOGICAL_CHARGE> -1 > <JCHEM_PKA_STRONGEST_ACIDIC> 4.190353313973411 > <JCHEM_PKA_STRONGEST_BASIC> -4.828411505428834 > <JCHEM_POLAR_SURFACE_AREA> 46.53 > <JCHEM_REFRACTIVITY> 64.85350000000001 > <JCHEM_ROTATABLE_BOND_COUNT> 3 > <JCHEM_RULE_OF_FIVE> 1 > <ALOGPS_SOLUBILITY> 5.11e-02 g/l > <JCHEM_TRADITIONAL_IUPAC> tetrahydrofolic acid > <JCHEM_VEBER_RULE> 0 $$$$

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萘普生(DB00788)三维结构

萘普生结构(DB00788)