5274428
  -OEChem-10051720463D

 62 64  0     0  0  0  0  0  0999 V2000
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M  END
> <DATABASE_ID>
DB05186

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)=CCC\C(C)=C\CNCCNC1C2CC3CC(C2)CC1C3

> <INCHI_IDENTIFIER>
InChI=1S/C22H38N2/c1-16(2)5-4-6-17(3)7-8-23-9-10-24-22-20-12-18-11-19(14-20)15-21(22)13-18/h5,7,18-24H,4,6,8-15H2,1-3H3/b17-7+

> <INCHI_KEY>
JFIBVDBTCDTBRH-REZTVBANSA-N

> <FORMULA>
C22H38N2

> <MOLECULAR_WEIGHT>
330.5505

> <EXACT_MASS>
330.303499226

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.315163499892168

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83573348420026

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{[(2E)-3,7-dimethylocta-2,6-dien-1-yl]amino}ethyl)adamantan-2-amine

> <ALOGPS_LOGP>
4.42

> <JCHEM_LOGP>
4.639481049666665

> <ALOGPS_LOGS>
-5.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.24459953441467

> <JCHEM_POLAR_SURFACE_AREA>
24.06

> <JCHEM_REFRACTIVITY>
105.7888

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$