Mrv1718010311718342D          

 22 23  0  0  0  0            999 V2000
    1.4376   -0.3142    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0048    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6481    1.3668    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8030    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0048    0.8552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4376    1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542   -0.9576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7115   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2144   -1.1915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7115    1.2645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9542    1.8640    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4278    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1442   -0.4312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.1442   -2.5949    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6188   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6091   -1.9078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6325    2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0477   -1.8932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1802   -2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6383   -2.6242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  1  2  0  0  0  0
  4  7  2  0  0  0  0
  5  1  1  0  0  0  0
  6  2  2  0  0  0  0
  7  5  1  0  0  0  0
  8  1  1  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 13  1  0  0  0  0
 17 10  1  0  0  0  0
 18 10  2  0  0  0  0
 19 12  1  0  0  0  0
 20 17  2  0  0  0  0
 21 18  1  0  0  0  0
 22 20  1  0  0  0  0
  6  4  1  0  0  0  0
 21 22  2  0  0  0  0
 11 14  2  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <DATABASE_ID>
DBSALT000632

> <DATABASE_NAME>
drugbank

> <SMILES>
Cl.CNC1=NC2=C(C=C(Cl)C=C2)C(C2=CC=CC=C2)=[N+]([O-])C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H14ClN3O.ClH/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);1H

> <INCHI_KEY>
DMLFJMQTNDSRFU-UHFFFAOYSA-N

> <FORMULA>
C16H15Cl2N3O

> <MOLECULAR_WEIGHT>
336.22

> <EXACT_MASS>
335.0592175

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_POLARIZABILITY>
31.010377824527318

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-chloro-2-(methylamino)-5-phenyl-3H-1,4-benzodiazepin-4-ium-4-olate hydrochloride

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
0.18956609050315829

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.431798916705144

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.687983529116578

> <JCHEM_PKA_STRONGEST_BASIC>
7.061261704810951

> <JCHEM_POLAR_SURFACE_AREA>
50.46

> <JCHEM_REFRACTIVITY>
87.3403

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.99e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
librium

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT000632

> <NAME>
Chlordiazepoxide hydrochloride

> <DRUG_DRUGBANK_ID>
DB00475

> <DRUG_NAME>
Chlordiazepoxide

> <CAS_NUMBER>
438-41-5

> <UNII>
MFM6K1XWDK

$$$$