1489
  Mrv0541 02231215312D          

 26 28  0  0  1  0            999 V2000
    2.8172   -3.1025    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    1.6159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4391    0.9959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3081    0.2276    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3323    2.4209    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6379   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3812   -0.9346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245   -0.5767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7937    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    0.8726    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7695   -1.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.7905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.9072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7524   -2.2801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5375   -0.7897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6466   -1.9069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1825   -1.3041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -2.4213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9743    1.6776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -2.1198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1550    2.4825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8676    3.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 11  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 19  2  0  0  0  0
 13 20  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 17 18  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 24  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
T3D4566

> <DATABASE_NAME>
t3db

> <SMILES>
CN(C)C(=O)OC1N=C(C2=CC=CC=C2)C2=C(C=CC(Cl)=C2)N(C)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18ClN3O3/c1-22(2)19(25)26-17-18(24)23(3)15-10-9-13(20)11-14(15)16(21-17)12-7-5-4-6-8-12/h4-11,17H,1-3H3

> <INCHI_KEY>
PXBVEXGRHZFEOF-UHFFFAOYSA-N

> <FORMULA>
C19H18ClN3O3

> <MOLECULAR_WEIGHT>
371.818

> <EXACT_MASS>
371.103669164

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
38.05206880006148

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-1-methyl-2-oxo-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl N,N-dimethylcarbamate

> <ALOGPS_LOGP>
2.48

> <JCHEM_LOGP>
3.3422788883333334

> <ALOGPS_LOGS>
-4.31

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6538528375664105

> <JCHEM_POLAR_SURFACE_AREA>
62.21000000000001

> <JCHEM_REFRACTIVITY>
98.63190000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.82e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
camazepam

> <JCHEM_VEBER_RULE>
0

> <T3DB_ID>
T3D4566

> <NAME>
Camazepam

> <CAS>
36104-80-0

> <SYNONYMS>
Albego; CMZ; CZ; Limpidon; Paxor

> <TYPES>
Organic Compound; Organochloride; Amine; Ether; Amide; Drug; Benzodiazepine; Hypnotic and Sedative; Synthetic Compound; Neuromuscular Agent

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