Mrv0541 08221314512D          

 26 27  0  0  0  0            999 V2000
    1.1517    0.6765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -3.0360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4833   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0708   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    2.7390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062   -1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458    0.1535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2458   -1.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    3.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8661    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    1.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -1.3860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1667   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    1.9140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917    0.2640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9917   -0.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4372    2.7390    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1517    1.5015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7062    0.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8167   -0.5610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2773    0.6765    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1054    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  7  3  1  0  0  0  0
  9  4  1  0  0  0  0
 10  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  8  1  0  0  0  0
 16  9  2  0  0  0  0
 16 10  1  0  0  0  0
 17 11  1  0  0  0  0
 17 12  1  0  0  0  0
 18 15  1  0  0  0  0
 20 16  1  0  0  0  0
 20 17  1  0  0  0  0
 20 19  1  0  0  0  0
 21 13  1  0  0  0  0
 21 18  2  0  0  0  0
 22  1  1  0  0  0  0
 22 14  1  0  0  0  0
 22 18  1  0  0  0  0
 23 19  2  0  0  0  0
 24 20  1  0  0  0  0
 25 15  1  0  0  0  0
 25 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT000812

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28N2O3.ClH/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;1H

> <INCHI_KEY>
WXAYTPABEADAAB-UHFFFAOYSA-N

> <FORMULA>
C20H29ClN2O3

> <MOLECULAR_WEIGHT>
380.909

> <EXACT_MASS>
380.186670511

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9946330691417143

> <JCHEM_AVERAGE_POLARIZABILITY>
38.17362174537274

> <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 hydrochloride

> <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>
9.270321766254764

> <JCHEM_POLAR_SURFACE_AREA>
62.13000000000001

> <JCHEM_REFRACTIVITY>
97.13099999999999

> <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>
DBSALT000812

> <NAME>
Oxyphencyclimine hydrochloride

> <DRUG_DRUGBANK_ID>
DB00383

> <DRUG_NAME>
Oxyphencyclimine

> <CAS_NUMBER>
125-52-0

> <UNII>
GWO1432WOU

$$$$