HMDB0014618
  Mrv0541 04191212122D          

 21 23  0  0  0  0            999 V2000
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595   -0.9269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1759   -1.7312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638   -0.7433    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3595    0.9269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3876   -1.9744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7807   -2.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5218    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782   -1.3883    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1638    0.7433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.2040   -2.7787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5971   -3.0967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8087   -3.3398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3768    2.1563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6782    1.3883    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3  4  2  0  0  0  0
  4 10  1  0  0  0  0
  5  2  2  0  0  0  0
  5  3  1  0  0  0  0
  6  1  2  0  0  0  0
  4  6  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  2  0  0  0  0
 13 15  1  0  0  0  0
 15 21  1  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 21 20  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0014618

> <DATABASE_NAME>
hmdb

> <SMILES>
CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=N(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)

> <INCHI_KEY>
ANTSCNMPPGJYLG-UHFFFAOYSA-N

> <FORMULA>
C16H14ClN3O

> <MOLECULAR_WEIGHT>
299.755

> <EXACT_MASS>
299.082539792

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
30.967105477450247

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-(methylamino)-5-phenyl-3H-1,4λ⁵-benzodiazepin-4-one

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
3.0505510046666666

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.524357769168578

> <JCHEM_PKA_STRONGEST_BASIC>
6.425376260785067

> <JCHEM_POLAR_SURFACE_AREA>
53.14

> <JCHEM_REFRACTIVITY>
87.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
multum

> <JCHEM_VEBER_RULE>
0

> <HMDB_ID>
HMDB0014618

> <GENERIC_NAME>
Chlordiazepoxide

$$$$
