1242
  Mrv0541 02231215212D          

 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
    5.1526    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
    5.9373    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
    5.6347   -2.4517    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 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
  3 22  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
M  END
> <DATABASE_ID>
T3D3032

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)CCCN1C2=CC=CC=C2CCC2=C1C=C(Cl)C=C2

> <INCHI_IDENTIFIER>
InChI=1S/C19H23ClN2/c1-21(2)12-5-13-22-18-7-4-3-6-15(18)8-9-16-10-11-17(20)14-19(16)22/h3-4,6-7,10-11,14H,5,8-9,12-13H2,1-2H3

> <INCHI_KEY>
GDLIGKIOYRNHDA-UHFFFAOYSA-N

> <FORMULA>
C19H23ClN2

> <MOLECULAR_WEIGHT>
314.852

> <EXACT_MASS>
314.154976453

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
35.73064379062186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3-{14-chloro-2-azatricyclo[9.4.0.0³,⁸]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)dimethylamine

> <ALOGPS_LOGP>
5.04

> <JCHEM_LOGP>
4.882613470666667

> <ALOGPS_LOGS>
-4.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.19697706986717

> <JCHEM_POLAR_SURFACE_AREA>
6.48

> <JCHEM_REFRACTIVITY>
95.41040000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clomipramine

> <JCHEM_VEBER_RULE>
1

> <T3DB_ID>
T3D3032

> <NAME>
Clomipramine

> <CAS>
303-49-1

> <SYNONYMS>
3-(3-chloro-10,11-dihydro-5H-Dibenzo[b,F]azepin-5-yl)-N,N-dimethyl-1-propanamine; 3-(3-CHLORO-5H-dibenzo[b,F]azepin-5-yl)-N,N-dimethylpropan-1-amine; 3-Chloroimipramine; Anafranil; Chlorimipramine; Clomipramina; Clomipraminum; g 34586; Hydiphen; Monochlorimipramine

> <TYPES>
Organic Compound; Organochloride; Amine; Drug; Antidepressive Agent, Tricyclic; Serotonin Uptake Inhibitor; Metabolite; Synthetic Compound

$$$$