Mrv0541 08291311022D          

 22 24  0  0  0  0            999 V2000
    1.5842    0.1860    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.2627    0.7166    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6347   -1.6596    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2627   -0.0755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5491    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9763    1.0603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6588    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3729    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1525    1.8325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9488   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9530    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5725    0.4898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5884    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9372    2.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1627    0.7270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3627    0.7269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9792    1.5314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5464    1.5313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3207   -1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1587    1.6176    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3 12  1  0  0  0  0
  3 21  1  0  0  0  0
  4 11  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01069

> <DATABASE_NAME>
drugbank

> <SMILES>
CNCCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C(O)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClN2O/c1-20-9-4-10-21-16-6-3-2-5-13(16)7-8-14-11-18(22)15(19)12-17(14)21/h2-3,5-6,11-12,20,22H,4,7-10H2,1H3

> <INCHI_KEY>
BTEFPKOBUHDJSN-UHFFFAOYSA-N

> <FORMULA>
C18H21ClN2O

> <MOLECULAR_WEIGHT>
316.825

> <EXACT_MASS>
316.134241011

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9867027950291506

> <JCHEM_AVERAGE_POLARIZABILITY>
35.13035070227409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-chloro-2-[3-(methylamino)propyl]-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
3.0642666962322913

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.903243724157155

> <JCHEM_PKA_STRONGEST_BASIC>
10.053347080903837

> <JCHEM_POLAR_SURFACE_AREA>
35.5

> <JCHEM_REFRACTIVITY>
92.09660000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET01069

> <NAME>
2-hydroxydesmethyl clomipramine

> <UNII>
51Z313GI3D

$$$$