Mrv1572004221604182D          

 24 27  0  0  1  0            999 V2000
    3.9282    5.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7145    2.0299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4703    1.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230    2.8498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1346    2.1884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1958    4.1589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8601    4.6481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4578    4.1080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0196    4.8070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8093    2.7908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2513    2.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2873    3.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1845    3.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0431    3.0083    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4055    3.0579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    1.9803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6159    4.3174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8761    1.7086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7074    3.4975    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2798    1.4415    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1998    4.9002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7218    0.8982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3943    4.0441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9516    3.8282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  7  6  1  0  0  0  0
  9  8  1  0  0  0  0
 12  4  2  0  0  0  0
 12  6  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  2  0  0  0  0
 14  5  2  0  0  0  0
 14 12  1  0  0  0  0
 15 11  2  0  0  0  0
 15 13  1  0  0  0  0
 16 10  1  0  0  0  0
 17  7  1  0  0  0  0
 18 11  1  0  0  0  0
 18 16  2  0  0  0  0
 19 14  1  0  0  0  0
 19 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 16  1  0  0  0  0
 21  1  1  0  0  0  0
 21  9  1  0  0  0  0
 21 17  1  0  0  0  0
 22 18  1  0  0  0  0
 17 23  1  1  0  0  0
 19 24  1  6  0  0  0
M  END
> <DATABASE_ID>
DB12273

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CCC3=CC=CC=C3[C@]1([H])C1=CC(O)=C(Cl)C=C1CCN2C

> <INCHI_IDENTIFIER>
InChI=1S/C19H20ClNO/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/t17-,19+/m0/s1

> <INCHI_KEY>
DMJWENQHWZZWDF-PKOBYXMFSA-N

> <FORMULA>
C19H20ClNO

> <MOLECULAR_WEIGHT>
313.83

> <EXACT_MASS>
313.123342

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_POLARIZABILITY>
34.70253625200471

> <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[9.8.0.0²,⁷.0¹⁴,¹⁹]nonadeca-2,4,6,14,16,18-hexaen-4-ol

> <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>
ecopipam

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12273

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Ecopipam

> <SYNONYMS>
Ecopipam

> <SALTS>
Ecopipam Hydrochloride

$$$$