2351
  -OEChem-10051719323D

 61 63  0     1  0  0  0  0  0999 V2000
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    1.4060    1.3261    0.8504 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9207    2.5564    2.8650 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6424    3.3975    0.7183 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5734    3.5271    2.1055 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2428   -2.5565   -2.3553 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7931   -1.6533   -0.7374 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5522   -2.2932   -1.9532 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.1730    0.9596   -1.5879 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.4383   -1.8486    0.4318 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5511   -1.2201    1.6064 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9211   -1.2597    1.9974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3239   -1.9128    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB01244

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)COCC(CN(CC1=CC=CC=C1)C1=CC=CC=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H34N2O/c1-21(2)19-27-20-24(25-15-9-10-16-25)18-26(23-13-7-4-8-14-23)17-22-11-5-3-6-12-22/h3-8,11-14,21,24H,9-10,15-20H2,1-2H3

> <INCHI_KEY>
UIEATEWHFDRYRU-UHFFFAOYSA-N

> <FORMULA>
C24H34N2O

> <MOLECULAR_WEIGHT>
366.5396

> <EXACT_MASS>
366.26711372

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9930749001682394

> <JCHEM_AVERAGE_POLARIZABILITY>
43.49590825805476

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-benzyl-N-[3-(2-methylpropoxy)-2-(pyrrolidin-1-yl)propyl]aniline

> <ALOGPS_LOGP>
5.33

> <JCHEM_LOGP>
5.487299518666666

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.156553004146941

> <JCHEM_POLAR_SURFACE_AREA>
15.71

> <JCHEM_REFRACTIVITY>
115.11720000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.55e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$