445575
  -OEChem-10051720163D

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    7.1285    0.2307   -2.1786 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.0029   -2.1103   -0.8299 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.2273   -1.0925    0.2663 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.2844   -1.4104    1.8077 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0250   -1.1471    1.0723 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8799   -0.1838    1.5647 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3094   -1.8781   -0.0575 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0899    0.0718    0.8991 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.6659   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5070   -1.6373   -0.7313 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9909    1.0433    1.3644 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6182   -0.4102   -0.9316 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5018    0.5588   -0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1886    1.2840    0.6906 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7503    0.8125   -1.1566 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -5.6641   -2.5222   -1.6008 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.6725   -2.3789   -2.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631   -1.8279   -3.3782 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03466

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AYAJZQYENGWICE-QHCPKHFHSA-N/SDF?record_type=3d

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)[C@@H](O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H28O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15,23,27H,11-12H2,1-4H3,(H,28,29)/t23-/m0/s1

> <INCHI_KEY>
AYAJZQYENGWICE-QHCPKHFHSA-N

> <FORMULA>
C26H28O3

> <MOLECULAR_WEIGHT>
388.4987

> <EXACT_MASS>
388.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990254840126195

> <JCHEM_AVERAGE_POLARIZABILITY>
44.41887618485079

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-[(S)-hydroxy(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)methyl]naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.25

> <JCHEM_LOGP>
6.263582539333333

> <ALOGPS_LOGS>
-6.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.73647413718643

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.989294210186149

> <JCHEM_PKA_STRONGEST_BASIC>
-3.355897386657397

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
116.39269999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.49e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$