349
  Mrv0541 02231214372D          

 21 23  0  0  0  0            999 V2000
    2.8172   -2.3593    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1124    1.1545    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.1666    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.9709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.3065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -1.5367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -0.5608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  2  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4564

> <DATABASE_NAME>
t3db

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)N(C2=CC=CC=C2)C(=O)CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-18-13-8-7-11(17)9-14(13)19(16(21)10-15(18)20)12-5-3-2-4-6-12/h2-9H,10H2,1H3

> <INCHI_KEY>
CXOXHMZGEKVPMT-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN2O2

> <MOLECULAR_WEIGHT>
300.74

> <EXACT_MASS>
300.066555377

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.066074049985147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-5-phenyl-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-2,4-dione

> <ALOGPS_LOGP>
2.14

> <JCHEM_LOGP>
2.554375973333333

> <ALOGPS_LOGS>
-3.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.068303914570974

> <JCHEM_PKA_STRONGEST_BASIC>
-6.723067238972568

> <JCHEM_POLAR_SURFACE_AREA>
40.620000000000005

> <JCHEM_REFRACTIVITY>
80.29860000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.64e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
clobazam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4564

> <NAME>
Clobazam

> <CAS>
22316-47-8

> <SYNONYMS>
1-phenyl-5-methyl-8-chloro-1,2,4,5-tetrahydro-2,4-dioxo-3H-1,5-benzodiazepine; 7-Chloro-1-methyl-5-phenyl-1,5-dihydro-benzo[b][1,4]diazepine-2,4-dione; Aedon; Castilium; Clobam; Clobamax; Clobazamum; Frisium; Grifoclobam; Mystan; Noiafren; Onfi; Sederlona; Urbanil; Urbanol; Urbanyl; Venium

> <TYPES>
Organic Compound; Organochloride; Amine; Amide; Drug; Anticonvulsant; Benzodiazepine; Synthetic Compound

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