48194
  -OEChem-10051719363D

 53 55  0     0  0  0  0  0  0999 V2000
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   -3.1310   -0.3748    0.4373 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -0.0775   -0.0808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7197    0.0957    0.5342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8502   -0.6284   -0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4420    1.0614    0.4372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2113   -1.1239   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -1.5609   -0.1840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7954    0.6609    0.7750 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5883    0.5817   -1.4831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7875    1.2996    1.1165 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5392   -0.8338    0.4743 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7296   -2.4264    0.7755 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0793    0.6678    0.3151 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9776   -1.9126   -1.2284 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3815    1.2550    1.9307 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1294   -3.7595    0.6827 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0381    1.3299    1.0820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3773   -3.2458   -1.3211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    1.9171    2.6974 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9532   -4.1692   -0.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6686    1.9545    2.2731 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6096    2.6652   -2.6172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8702    4.1331   -2.3541 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.4726    1.4505   -0.5887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7246    1.6502    1.0131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0133   -2.2007   -0.1703 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.7631    1.0160    2.1760 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0496    2.3612    1.0642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3533   -1.3431   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3952    0.2270   -0.6207 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3437   -1.2253   -1.9816 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3740    1.2741    2.3199 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -4.4776    1.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0708    1.3669    0.7475 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225   -3.5646   -2.1347 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01475

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C(CCN1CCOCC1)(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H27NO3/c1-2-26-21(24)22(19-9-5-3-6-10-19,20-11-7-4-8-12-20)13-14-23-15-17-25-18-16-23/h3-12H,2,13-18H2,1H3

> <INCHI_KEY>
LQGIXNQCOXNCRP-UHFFFAOYSA-N

> <FORMULA>
C22H27NO3

> <MOLECULAR_WEIGHT>
353.4547

> <EXACT_MASS>
353.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.433933253005573

> <JCHEM_AVERAGE_POLARIZABILITY>
39.32753803682781

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 4-(morpholin-4-yl)-2,2-diphenylbutanoate

> <ALOGPS_LOGP>
3.76

> <JCHEM_LOGP>
3.8446367999999995

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.884555288641925

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
103.26430000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.54e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$