Mrv1652312081619462D          

 29 30  0  0  0  0            999 V2000
   -1.7607    5.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    5.0531    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    4.2281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7607    3.8156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    3.8156    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    2.9906    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3828    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    1.3406    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0462    1.7531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0462    2.5781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    0.5156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -0.7219    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -2.3719    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -1.9594    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -1.1344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -3.1969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0972   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3828   -4.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -4.4344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317   -3.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -4.8469    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.8117   -3.1969    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.3317    5.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8153    0.0000    0.0000 Cl  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
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  6  5  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
  6 11  1  0  0  0  0
  9 12  1  6  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 14 19  1  0  0  0  0
 17 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 22 26  1  0  0  0  0
 21 27  1  0  0  0  0
  2 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001260

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN(C)C(=O)N[C@H]1CC[C@H](CCN2CCN(CC2)C2=C(Cl)C(Cl)=CC=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C21H32Cl2N4O.ClH/c1-25(2)21(28)24-17-8-6-16(7-9-17)10-11-26-12-14-27(15-13-26)19-5-3-4-18(22)20(19)23;/h3-5,16-17H,6-15H2,1-2H3,(H,24,28);1H/t16-,17-;

> <INCHI_KEY>
GPPJWWMREQHLQT-BHQIMSFRSA-N

> <FORMULA>
C21H33Cl3N4O

> <MOLECULAR_WEIGHT>
463.87

> <EXACT_MASS>
462.1719948

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
62

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36193184834816

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,3-dimethyl-1-[(1r,4r)-4-{2-[4-(2,3-dichlorophenyl)piperazin-1-yl]ethyl}cyclohexyl]urea hydrochloride

> <ALOGPS_LOGP>
4.56

> <JCHEM_LOGP>
4.056449686666667

> <ALOGPS_LOGS>
-4.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.68148638546969

> <JCHEM_PKA_STRONGEST_BASIC>
7.906171331171744

> <JCHEM_POLAR_SURFACE_AREA>
38.82000000000001

> <JCHEM_REFRACTIVITY>
117.81019999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cariprazine hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT001260

> <NAME>
Cariprazine hydrochloride

> <DRUG_DRUGBANK_ID>
DB06016

> <DRUG_NAME>
Cariprazine

> <CAS_NUMBER>
1083076-69-0

> <UNII>
KQD7C255YG

$$$$