9330
  -OEChem-10051722003D

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    1.3494    0.1616    0.5675 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4146    0.0344    0.4552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2480    0.9104    0.0271 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3190   -1.2923    0.0909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837    0.8237    0.2153 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7472    0.8432   -1.3733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8068   -0.1787    0.5256 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1216    0.9568    0.1164 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7629   -2.2749    0.9456 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0500    0.9031   -1.1084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8487   -1.5613   -1.1739 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4650    1.3143    1.2359 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0373    1.5347   -1.7804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7602   -0.3932    2.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7351   -3.6002    0.5113 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2658    1.5067   -1.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8208   -2.8866   -1.6080 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6808    1.9180    0.9147 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2641   -3.9060   -0.7653 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0812    2.0141   -0.4181 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB09023

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCN(CC)CCOC(=O)C(O)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H25NO3/c1-3-21(4-2)15-16-24-19(22)20(23,17-11-7-5-8-12-17)18-13-9-6-10-14-18/h5-14,23H,3-4,15-16H2,1-2H3

> <INCHI_KEY>
IVQOFBKHQCTVQV-UHFFFAOYSA-N

> <FORMULA>
C20H25NO3

> <MOLECULAR_WEIGHT>
327.4174

> <EXACT_MASS>
327.183443671

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.989026244053258

> <JCHEM_AVERAGE_POLARIZABILITY>
36.653485492159106

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(diethylamino)ethyl 2-hydroxy-2,2-diphenylacetate

> <ALOGPS_LOGP>
3.45

> <JCHEM_LOGP>
3.4357015756666662

> <ALOGPS_LOGS>
-3.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.053893137562184

> <JCHEM_PKA_STRONGEST_BASIC>
8.958430015210082

> <JCHEM_POLAR_SURFACE_AREA>
49.77000000000001

> <JCHEM_REFRACTIVITY>
95.7675

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$