942
  Mrv0541 02231215072D          

 21 23  0  0  1  0            999 V2000
    1.9058    0.1902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934    0.9047    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0634    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3982    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3183    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1433    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    1.6192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309    0.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434    0.9047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00942

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CCN1CCCCC1)(C1CCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H29NO/c21-19(18-11-5-6-12-18,17-9-3-1-4-10-17)13-16-20-14-7-2-8-15-20/h1,3-4,9-10,18,21H,2,5-8,11-16H2

> <INCHI_KEY>
SWRUZBWLEWHWRI-UHFFFAOYSA-N

> <FORMULA>
C19H29NO

> <MOLECULAR_WEIGHT>
287.4397

> <EXACT_MASS>
287.224914555

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9952630300510725

> <JCHEM_AVERAGE_POLARIZABILITY>
34.78751947337636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-cyclopentyl-1-phenyl-3-(piperidin-1-yl)propan-1-ol

> <ALOGPS_LOGP>
4.15

> <JCHEM_LOGP>
3.7881168286666655

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.840029634547864

> <JCHEM_PKA_STRONGEST_BASIC>
9.322450553606162

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
88.60420000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB00942

> <SECONDARY_ACCESSION_NUMBERS>
APRD00731

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Cycrimine

> <SYNONYMS>
(±)-cycrimine; alpha-cyclopentyl-alpha-phenyl-1-piperidinepropanol; Cicrimina; Cycrimine; Cycriminum

> <INTERNATIONAL_BRANDS>
Pagitane

> <SALTS>
Cycrimine hydrochloride

$$$$