4833
  Mrv0541 02231217572D          

 19 21  0  0  0  0            999 V2000
    4.5079   -1.0455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.4295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2223    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599   -0.2492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    1.4295    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9599    1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.0170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    0.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7073    1.0341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 10  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 11  2  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 13 17  1  0  0  0  0
 14 19  1  0  0  0  0
 16 17  2  0  0  0  0
 18 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB04833

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=CC=C1N1C(C)=NC2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O/c1-11-7-3-6-10-15(11)18-12(2)17-14-9-5-4-8-13(14)16(18)19/h3-10H,1-2H3

> <INCHI_KEY>
JEYCTXHKTXCGPB-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O

> <MOLECULAR_WEIGHT>
250.2952

> <EXACT_MASS>
250.11061308

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.5088845594344035e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
27.315539103750112

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methyl-3-(2-methylphenyl)-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
2.54

> <JCHEM_LOGP>
3.1684964050000004

> <ALOGPS_LOGS>
-3.79

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.1786577299554848

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
77.10540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.07e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04833

> <DRUG_GROUPS>
illicit; withdrawn

> <GENERIC_NAME>
Methaqualone

> <SYNONYMS>
metacualona; Methaqualone

> <INTERNATIONAL_BRANDS>
Quaalude

$$$$