Mrv1718009041812102D          

 37 38  0  0  0  0            999 V2000
    2.2598   -2.7637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4104    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2268    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6471   -2.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4353   -2.7924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    1.3977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1943    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5615    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4970    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3220    4.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6247    4.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    3.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483    0.1602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338   -1.0772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1950    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099   -1.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9981   -2.0928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    1.8102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2338    0.5727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2576    2.4320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9826    3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364    3.7974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0459    2.6751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1662    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6528    2.9931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9483   -0.6647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507    2.1140    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.5143   -1.0552    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806    0.1602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3854   -1.3644    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9095    2.6352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2099    0.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6507    1.1944    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5516   -4.4424    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8054   -4.4424    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  1  1  0  0  0  0
  5  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
 10  9  1  0  0  0  0
 12 11  2  0  0  0  0
 15  6  1  0  0  0  0
 16  4  1  0  0  0  0
 17  5  1  0  0  0  0
 18  6  1  0  0  0  0
 19 13  1  0  0  0  0
 20 14  1  0  0  0  0
 22  7  2  0  0  0  0
 22  9  1  0  0  0  0
 23 10  1  0  0  0  0
 23 11  1  0  0  0  0
 24 12  1  0  0  0  0
 24 21  2  0  0  0  0
 25  8  2  0  0  0  0
 25 22  1  0  0  0  0
 26 21  1  0  0  0  0
 26 23  2  0  0  0  0
 28 13  1  0  0  0  0
 28 14  1  0  0  0  0
 28 27  1  0  0  0  0
 29 24  1  0  0  0  0
 30 27  2  0  0  0  0
 31 15  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 32 16  1  0  0  0  0
 32 17  1  0  0  0  0
 32 28  1  0  0  0  0
 33 18  1  0  0  0  0
 33 25  1  0  0  0  0
 33 26  1  0  0  0  0
 34 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002792

> <DATABASE_NAME>
drugbank

> <SMILES>
O.Cl.Cl.OC(=N)C1(CCN(CCCN2C3=CC=CC=C3CCC3=C2C=C(Cl)C=C3)CC1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C28H37ClN4O.2ClH.H2O/c29-24-12-11-23-10-9-22-7-2-3-8-25(22)33(26(23)21-24)18-6-15-31-19-13-28(14-20-31,27(30)34)32-16-4-1-5-17-32;;;/h2-3,7-8,11-12,21H,1,4-6,9-10,13-20H2,(H2,30,34);2*1H;1H2

> <INCHI_KEY>
SWCNPPOGIXOVAZ-UHFFFAOYSA-N

> <FORMULA>
C28H41Cl3N4O2

> <MOLECULAR_WEIGHT>
572.01

> <EXACT_MASS>
570.2295097

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
55.32459578635134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1'-(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-[1,4'-bipiperidine]-4'-carboximidic acid hydrate dihydrochloride

> <ALOGPS_LOGP>
4.69

> <JCHEM_LOGP>
2.8250862324571333

> <ALOGPS_LOGS>
-4.94

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.9579622752108508

> <JCHEM_PKA_STRONGEST_BASIC>
13.069759768363621

> <JCHEM_POLAR_SURFACE_AREA>
53.80000000000001

> <JCHEM_REFRACTIVITY>
151.88669999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.50e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
1'-(3-{14-chloro-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl}propyl)-[1,4'-bipiperidine]-4'-carboximidic acid hydrate dihydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002792

> <NAME>
Clocapramine hydrochloride

> <DRUG_DRUGBANK_ID>
DB09003

> <DRUG_NAME>
Clocapramine

> <CAS_NUMBER>
60789-62-0

> <UNII>
9NLU6H3LRD

$$$$