Mrv1652301121721432D          

 23 25  0  0  1  0            999 V2000
   -0.0009    2.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2707    1.7781    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0904    1.6849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5287    0.9859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2554    0.2075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8801   -0.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7259   -1.1417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9469   -1.4134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3222   -0.8746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4764   -0.0642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2217    0.3755    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3132    1.1954    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0691    1.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7334    1.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6418    0.2169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8860   -0.1137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7945   -0.9337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4588   -1.4229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2146   -1.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061   -0.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7927   -2.2239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.6805    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.3543    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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 11 10  1  1  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 11 16  1  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
  8 21  1  0  0  0  0
  7 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002167

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CN1CCC2=CC(Cl)=C(O)C=C2[C@@H]2[C@@H]1CCC1=C2C=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO.ClH/c1-21-9-8-13-10-16(20)18(22)11-15(13)19-14-5-3-2-4-12(14)6-7-17(19)21;/h2-5,10-11,17,19,22H,6-9H2,1H3;1H/t17-,19+;/m0./s1

> <INCHI_KEY>
APFMVAHRFWBCDG-JUOYHRLASA-N

> <FORMULA>
C19H21Cl2NO

> <MOLECULAR_WEIGHT>
350.28

> <EXACT_MASS>
349.1000197

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_POLARIZABILITY>
34.44082269274503

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,11S)-5-chloro-10-methyl-10-azatetracyclo[9.8.0.0^{2,7}.0^{14,19}]nonadeca-2,4,6,14(19),15,17-hexaen-4-ol hydrochloride

> <ALOGPS_LOGP>
4.28

> <JCHEM_LOGP>
4.068652350909085

> <ALOGPS_LOGS>
-4.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.499254840278208

> <JCHEM_PKA_STRONGEST_BASIC>
8.516372946747763

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
91.59840000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,11S)-5-chloro-10-methyl-10-azatetracyclo[9.8.0.0^{2,7}.0^{14,19}]nonadeca-2,4,6,14(19),15,17-hexaen-4-ol hydrochloride

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DBSALT002167

> <NAME>
Ecopipam Hydrochloride

> <DRUG_DRUGBANK_ID>
DB12273

> <DRUG_NAME>
Ecopipam

> <CAS_NUMBER>
190133-94-9

> <UNII>
5X1J3190JI

$$$$