2372
  -OEChem-10051719333D

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    1.3927    2.3109   -1.5063 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8775    1.1326    0.9756 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4425    1.4046   -1.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6849    0.8155   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.8229   -2.1463   -1.7709 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4646   -2.6461   -1.9665 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5427   -3.3422    1.5906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2351    0.9425    3.2575 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4903   -0.3377   -1.1495 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01295

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=C(OC)C=C(CCNCC(O)COC2=CC=CC(C)=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO4/c1-15-5-4-6-18(11-15)25-14-17(22)13-21-10-9-16-7-8-19(23-2)20(12-16)24-3/h4-8,11-12,17,21-22H,9-10,13-14H2,1-3H3

> <INCHI_KEY>
HXLAFSUPPDYFEO-UHFFFAOYSA-N

> <FORMULA>
C20H27NO4

> <MOLECULAR_WEIGHT>
345.4327

> <EXACT_MASS>
345.194008357

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995168736564197

> <JCHEM_AVERAGE_POLARIZABILITY>
39.74763139047602

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{[2-(3,4-dimethoxyphenyl)ethyl]amino}-3-(3-methylphenoxy)propan-2-ol

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.032049373666668

> <ALOGPS_LOGS>
-4.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.088176278612254

> <JCHEM_PKA_STRONGEST_BASIC>
9.313843379547583

> <JCHEM_POLAR_SURFACE_AREA>
59.95

> <JCHEM_REFRACTIVITY>
98.54330000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.37e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$