62370
  -OEChem-10051719363D

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   -3.9185    1.0007    1.0845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6864    1.8754   -0.8008 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1370    1.0752   -0.4474 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1278   -1.0953    0.6139 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.0126    3.1745   -0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2714    1.4279    0.2835 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2622   -0.7425    1.3450 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7918    3.3865    0.7264 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8340    0.5191    1.1798 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1300   -0.7243    0.6345 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4438   -0.6073    1.7115 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4470   -0.0628   -2.0322 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3735   -1.6404   -1.2784 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01502

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCC(=O)N(CC(C)N(C)CCC1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N2O/c1-4-21(24)23(20-13-9-6-10-14-20)17-18(2)22(3)16-15-19-11-7-5-8-12-19/h5-14,18H,4,15-17H2,1-3H3

> <INCHI_KEY>
RXTHKWVSXOIHJS-UHFFFAOYSA-N

> <FORMULA>
C21H28N2O

> <MOLECULAR_WEIGHT>
324.4598

> <EXACT_MASS>
324.220163528

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9821876969042789

> <JCHEM_AVERAGE_POLARIZABILITY>
38.344559811690885

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[methyl(2-phenylethyl)amino]propyl}-N-phenylpropanamide

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.223911968333333

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
8.741474410755792

> <JCHEM_POLAR_SURFACE_AREA>
23.550000000000004

> <JCHEM_REFRACTIVITY>
100.46930000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$