Mrv0541 07091309082D          

 21 23  0  0  0  0            999 V2000
    1.8649    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3285    1.1483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5401    0.9052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0083    2.7354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5120    1.9527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9354    1.4663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2087    3.2818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7962    3.9962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7968    4.9235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0085    5.1667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2939    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7228    2.3229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5873    3.8012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9073    2.5138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9804    4.1192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4037    4.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1189    2.2706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3756    3.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6154    4.8487    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5794    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4373    2.7354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  5  2  1  0  0  0  0
  6  3  1  0  0  0  0
  8  7  1  0  0  0  0
 10  9  2  0  0  0  0
 11  4  1  0  0  0  0
 12  4  1  0  0  0  0
 14  5  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 16 13  2  0  0  0  0
 17  6  2  0  0  0  0
 17 14  1  0  0  0  0
 18 13  1  0  0  0  0
 18 15  2  0  0  0  0
 19 16  1  0  0  0  0
 20  1  1  0  0  0  0
 20 11  1  0  0  0  0
 21 12  1  0  0  0  0
 21 17  1  0  0  0  0
 21 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00244

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H21ClN2/c1-20-11-4-12-21-17-6-3-2-5-14(17)7-8-15-9-10-16(19)13-18(15)21/h2-3,5-6,9-10,13,20H,4,7-8,11-12H2,1H3

> <INCHI_KEY>
VPIXQGUBUKFLRF-UHFFFAOYSA-N

> <FORMULA>
C18H21ClN2

> <MOLECULAR_WEIGHT>
300.826

> <EXACT_MASS>
300.139326389

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9990431050011214

> <JCHEM_AVERAGE_POLARIZABILITY>
34.34936707244567

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)(methyl)amine

> <ALOGPS_LOGP>
4.43

> <JCHEM_LOGP>
4.499565533333333

> <ALOGPS_LOGS>
-4.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
10.018711765100768

> <JCHEM_POLAR_SURFACE_AREA>
15.27

> <JCHEM_REFRACTIVITY>
90.11569999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.33e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBMET00244

> <NAME>
Desmethylclomipramine

> <CAS_NUMBER>
303-48-0

> <UNII>
01DN47PPQG

$$$$