244809
  -OEChem-10061700213D

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    0.1671    0.4864    0.4680 C   0  0  2  0  0  0  0  0  0  0  0  0
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   -3.1789   -1.4764   -0.2734 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6615    0.2612    0.2543 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2668   -2.2453   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1666   -1.0399    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5792    1.3219    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5496   -1.2367   -0.1223 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9513    1.1111    0.2016 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4366   -0.1673   -0.0414 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6228    0.7674   -0.0934 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2155   -0.3785    1.2601 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.0870    2.0909    1.2739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1977    3.0039   -0.2209 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.8822   -0.7878   -1.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5083    0.9866   -2.3313 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6882   -3.0822    0.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.4139    1.4959   -0.8842 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13386

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C2[C@H]3CC[C@]4(C)[C@H](O)[C@H](O)C[C@H]4[C@@H]3CCC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H26O3/c1-19-8-7-14-13-6-4-12(22-2)9-11(13)3-5-15(14)16(19)10-17(20)18(19)21/h4,6,9,14-18,20-21H,3,5,7-8,10H2,1-2H3/t14-,15-,16+,17-,18-,19+/m1/s1

> <INCHI_KEY>
UHQGCIIQUZBJAE-RRQVMCLOSA-N

> <FORMULA>
C19H26O3

> <MOLECULAR_WEIGHT>
302.414

> <EXACT_MASS>
302.188194697

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
35.01761589734162

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-13,14-diol

> <ALOGPS_LOGP>
2.85

> <JCHEM_LOGP>
2.816491777333334

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.159245141399648

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.623882653380488

> <JCHEM_PKA_STRONGEST_BASIC>
-3.15653538815926

> <JCHEM_POLAR_SURFACE_AREA>
49.69

> <JCHEM_REFRACTIVITY>
85.74849999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.43e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,10R,11S,13R,14S,15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadeca-2,4,6-triene-13,14-diol

> <JCHEM_VEBER_RULE>
0

$$$$