383
  Mrv0541 02231214382D          

 25 27  0  0  1  0            999 V2000
    1.9058    0.1915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683   -0.5231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9683    0.9060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    1.0165    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    1.4290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453    2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308    2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -0.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5558    0.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.0460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7934   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4453   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0163   -1.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0309   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7308   -2.2836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2059   -2.6665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4434   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 21  1  0  0  0  0
  4 25  1  0  0  0  0
  5 20  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 23  2  0  0  0  0
 19 23  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00383

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCCN=C1COC(=O)C(O)(C1CCCCC1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O3/c1-22-14-8-13-21-18(22)15-25-19(23)20(24,16-9-4-2-5-10-16)17-11-6-3-7-12-17/h2,4-5,9-10,17,24H,3,6-8,11-15H2,1H3

> <INCHI_KEY>
DUDKAZCAISNGQN-UHFFFAOYSA-N

> <FORMULA>
C20H28N2O3

> <MOLECULAR_WEIGHT>
344.4479

> <EXACT_MASS>
344.209992772

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946330691417142

> <JCHEM_AVERAGE_POLARIZABILITY>
38.332494583040514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1-methyl-1,4,5,6-tetrahydropyrimidin-2-yl)methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
2.89

> <JCHEM_LOGP>
2.624536100999999

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.53647600020246

> <JCHEM_PKA_STRONGEST_BASIC>
9.270321766254765

> <JCHEM_POLAR_SURFACE_AREA>
62.13

> <JCHEM_REFRACTIVITY>
97.131

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.67e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00383

> <SECONDARY_ACCESSION_NUMBERS>
APRD00399

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Oxyphencyclimine

> <SYNONYMS>
Oxifencicliminum; Oxyphencyclimine; Oxyphencycliminum

> <INTERNATIONAL_BRANDS>
Proclimine

> <SALTS>
Oxyphencyclimine hydrochloride

$$$$