1618
  Mrv0541 02231215362D          

 20 22  0  0  1  0            999 V2000
    1.6500   -0.6625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.4001    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    0.1625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176   -0.9139    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7176    0.4140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1991   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9739    1.1982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0241   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7812    1.3683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 11  2  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 12 15  2  0  0  0  0
 12 18  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01618

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H24N2O2/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

> <INCHI_KEY>
KLPWJLBORRMFGK-UHFFFAOYSA-N

> <FORMULA>
C16H24N2O2

> <MOLECULAR_WEIGHT>
276.374

> <EXACT_MASS>
276.183778022

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3088671947757567

> <JCHEM_AVERAGE_POLARIZABILITY>
32.000152547475096

> <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

> <ALOGPS_LOGP>
2.09

> <JCHEM_LOGP>
2.0351150263333335

> <ALOGPS_LOGS>
-2.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.617503391764586

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.429410825995259

> <JCHEM_PKA_STRONGEST_BASIC>
6.650210283280498

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01618

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Molindone

> <SYNONYMS>
(+/-)-molindone; Molindona; Molindone; Molindonum

> <PRODUCTS>
Moban; Molindone Hydrochloride

> <SALTS>
Molindone hydrochloride

$$$$