Mrv1909 04302220292D          

 27 29  0  0  0  0            999 V2000
   -2.5368    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5368    1.2581    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.7943    1.6706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0931    0.4331    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7943    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3506    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3506    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518    0.0206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531    0.4331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.0206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543   -0.8043    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7531   -1.2168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0518   -0.8043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -0.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6406   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8981   -2.4956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1968   -2.0831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418   -0.8043    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.8981    0.0206    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    1.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393    1.2581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6406    1.6706    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9393    0.4331    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418    1.2581    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  5  7  1  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  0  0  0  0
 16 22  1  0  0  0  0
  2 23  1  1  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 24 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03491

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H30Cl2N4O/c1-23-20(27)24-16-7-5-15(6-8-16)9-10-25-11-13-26(14-12-25)18-4-2-3-17(21)19(18)22/h2-4,15-16H,5-14H2,1H3,(H2,23,24,27)/t15-,16-

> <INCHI_KEY>
WMQLLTKSISGWHQ-WKILWMFISA-N

> <FORMULA>
C20H30Cl2N4O

> <MOLECULAR_WEIGHT>
413.39

> <EXACT_MASS>
412.179667

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0764335213980902

> <JCHEM_AVERAGE_POLARIZABILITY>
46.35942812575966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.18

> <JCHEM_LOGP>
3.832773621

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.377844031479993

> <JCHEM_PKA_STRONGEST_BASIC>
7.906171312794911

> <JCHEM_POLAR_SURFACE_AREA>
47.61

> <JCHEM_REFRACTIVITY>
112.9135

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.98e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
desmethyl cariprazine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03491

> <NAME>
Desmethyl cariprazine

> <UNII>
286RCD7025

$$$$