Mrv1572004221604452D          

 21 22  0  0  0  0            999 V2000
   -2.8845   -1.3461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1325    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0775   -1.1745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5344    1.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1054   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3075    0.2775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3910   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -0.3899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0380   -0.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -0.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226    0.9450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8199   -0.1350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -1.3725    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2489    0.6900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2524    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  5  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 11  2  1  0  0  0  0
 12  4  1  0  0  0  0
 12 10  1  0  0  0  0
 13  3  1  0  0  0  0
 13 11  2  0  0  0  0
 14  5  1  0  0  0  0
 15 13  1  0  0  0  0
 15 14  2  0  0  0  0
 16 12  1  0  0  0  0
 16 15  1  0  0  0  0
 17 11  1  0  0  0  0
 17 14  1  0  0  0  0
 18  6  1  0  0  0  0
 18  7  1  0  0  0  0
 18 10  1  0  0  0  0
 19 16  2  0  0  0  0
 20  8  1  0  0  0  0
 20  9  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001243

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CCC1=C(C)NC2=C1C(=O)C(CN1CCOCC1)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O2.ClH/c1-3-13-11(2)17-14-5-4-12(16(19)15(13)14)10-18-6-8-20-9-7-18;/h12,17H,3-10H2,1-2H3;1H

> <INCHI_KEY>
GQWNECFJGBQMBO-UHFFFAOYSA-N

> <FORMULA>
C16H25ClN2O2

> <MOLECULAR_WEIGHT>
312.84

> <EXACT_MASS>
312.1604558

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
31.9969562754731

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-ethyl-2-methyl-5-[(morpholin-4-yl)methyl]-4,5,6,7-tetrahydro-1H-indol-4-one hydrochloride

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0351150263333335

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.729246303931365

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.337674727361463

> <JCHEM_PKA_STRONGEST_BASIC>
6.650210282855955

> <JCHEM_POLAR_SURFACE_AREA>
45.33

> <JCHEM_REFRACTIVITY>
81.0594

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
molindone hydrochloride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001243

> <NAME>
Molindone hydrochloride

> <DRUG_DRUGBANK_ID>
DB01618

> <DRUG_NAME>
Molindone

> <CAS_NUMBER>
15622-65-8

> <UNII>
1DWS68PNE6

$$$$