Mrv1718010311718302D          

 21 23  0  0  0  0            999 V2000
    1.5326   -0.3143    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.0998    0.0219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431   -0.4897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7431    1.3669    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8982    0.4312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0998    0.8553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5326    1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493   -0.9576    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.6165   -0.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3095   -1.1916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6165    1.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0493    1.8641    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    0.0073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3329    0.8698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0493   -0.4312    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5238   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7042   -1.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7276    2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9527   -1.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2753   -2.6244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5433   -2.6244    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
 16 10  1  0  0  0  0
 17 10  2  0  0  0  0
 18 12  1  0  0  0  0
 19 16  2  0  0  0  0
 20 17  1  0  0  0  0
 21 19  1  0  0  0  0
  6  4  1  0  0  0  0
 20 21  2  0  0  0  0
 11 14  2  0  0  0  0
M  CHG  2   1   1   8  -1
M  END
> <DATABASE_ID>
DB00475

> <DATABASE_NAME>
drugbank

> <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_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
31.220681309216832

> <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

> <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>
chlordiazepoxide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00475

> <SECONDARY_ACCESSION_NUMBERS>
APRD00682

> <DRUG_GROUPS>
approved; illicit; investigational

> <GENERIC_NAME>
Chlordiazepoxide

> <SYNONYMS>
7-chloro-2-methylamino-5-phenyl-3H-1,4-benzodiazepin-4-oxide; CDP; Chloradiazepoxide; Chlordiazepoxide; Chlordiazepoxidum; Clopoxide; Clordiazepóxido; Methaminodiazepoxide

> <PRODUCTS>
CHLORDIAZEPOXIDE HYDROCHLORIDE and CLIDINIUM BROMIDE; Chlorax; Chlordiazepoxide; Chlordiazepoxide Cap 10mg; Chlordiazepoxide Cap 5mg; Chlordiazepoxide Clidinium; Chlordiazepoxide HCl; Chlordiazepoxide HCl and Clidinium Bromide; Chlordiazepoxide Hydrochloride; Chlordiazepoxide Hydrochloride And Clidinium Bromide; Chlordiazepoxide Hydrochloride and Clidinium Bromide; Chlordiazepoxide Hydrochloride/Clidinium Bromide; Chlordiazepoxide and Amitriptyline HCl; Chlordiazepoxide and Amitriptyline Hydrochloride; Chlordiazepoxide hydrochloride and clidinium bromide; Chlordiazepoxyde 25 Cap; Chlordiazepoxyde Cap 10mg; Chlordiazepoxyde HCl Cap 25mg; Corax Cap 10mg; Corax Cap 25mg; Corax Cap 5mg; Corium Cap; Librax; Librium; Limbitrol; Limbitrol DS; Medilium Cap 10 10mg; Medilium Cap 5mg; Not applicable; Novo-poxide 10mg; Novo-poxide 25mg; Novo-poxide 5mg; Nu-chlorax Capsules USP; Pro Chlorax

> <INTERNATIONAL_BRANDS>
Angirex; Elenium; Helogaphen; Klopoxid; Libritabs; Multum; Napoton; Radepur; Risolid; Silibrin; Sonimen; Tropium

> <SALTS>
Chlordiazepoxide hydrochloride

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