Mrv0541 07041312002D          

 23 25  0  0  0  0            999 V2000
   -0.5463   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1681   -3.9217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8826   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -2.6842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0260   -3.0967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7077   -2.6319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5241   -1.8276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1289   -1.2665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9172   -1.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5220   -0.9485    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1008   -2.3139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7974   -3.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3849   -4.3575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5691   -4.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3856   -5.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5972   -5.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9925   -4.9668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2041   -5.2100    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1760   -4.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9644   -3.9193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
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  7 23  1  0  0  0  0
 17 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00777

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)CCCN1C2=CC=C(O)C=C2CCC2=CC=C(Cl)C=C12

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2O/c1-21(2)10-3-11-22-18-9-8-17(23)12-15(18)5-4-14-6-7-16(20)13-19(14)22/h6-9,12-13,23H,3-5,10-11H2,1-2H3

> <INCHI_KEY>
PVKACZKLKCTAHR-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2O

> <MOLECULAR_WEIGHT>
330.852

> <EXACT_MASS>
330.149891075

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9930668795976362

> <JCHEM_AVERAGE_POLARIZABILITY>
37.04015499880829

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
14-chloro-2-[3-(dimethylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3,5,7,11,13-hexaen-6-ol

> <ALOGPS_LOGP>
4.51

> <JCHEM_LOGP>
4.398936360253524

> <ALOGPS_LOGS>
-3.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.526590699039536

> <JCHEM_PKA_STRONGEST_BASIC>
9.176120082017048

> <JCHEM_POLAR_SURFACE_AREA>
26.71

> <JCHEM_REFRACTIVITY>
97.3913

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00777

> <NAME>
8-hydroxyclomipramine

> <UNII>
3DDA2BL4BG

$$$$