829
  Mrv0541 02231215022D          

 20 22  0  0  0  0            999 V2000
    2.8172   -2.3592    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4542    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.9709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.1914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1244    0.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686    1.6159    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0472    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
    2.7523   -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
    5.5374   -0.0464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.1636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -0.5607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.6779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0594   -1.3765    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 14 15  1  0  0  0  0
 16 18  1  0  0  0  0
 17 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00829

> <DRUG_GROUPS>
illicit; approved

> <GENERIC_NAME>
Diazepam

> <SYNONYMS>
Methyldiazepinone

> <BRANDS>
Alboral; Aliseum; Alupram; Amiprol; An-Ding; Ansiolin; Ansiolisina; Apaurin; Apo-Diazepam; Apozepam; Armonil; Assival; Atensine; Atilen; Bensedin; Bialzepam; Calmocitene; Calmpose; Cercine; Ceregulart; Condition; Diacepan; Dialag; Dialar; Diapam; Diastat; Diazemuls; Diazemulus; Diazepam Intensol; Diazepan; Diazetard; Dienpax; Dipam; Dipezona; Dizac; Domalium; Duksen; Duxen; E-Pam; Eridan; Eurosan; Evacalm; Faustan; Faustan,; Freudal; Frustan; Gewacalm; Gihitan; Kabivitrum; Kiatrium; LA III; La-Iii; Lamra; Lembrol; Levium; Liberetas; Mandrozep; Morosan; Neurolytril; Noan; Novazam; Novo-Dipam; Paceum; Paranten; Paxate; Paxel; Plidan; Pms-Diazepam; Pro-Pam; Q-Pam; Q-Pam Relanium; Quetinil; Quiatril; Quievita; Relaminal; Relanium; Renborin; Ruhsitus; Saromet; Sedapam; Sedipam; Seduksen; Seduxen; Serenack; Serenamin; Serenzin; Servizepam; Setonil; Sibazon; Sibazone; Solis; Sonacon; Stesolid; Stesolin; Tensopam; Tranimul; Tranqdyn; Tranquase; Tranquirit; Tranquo-Puren; Tranquo-Tablinen; Umbrium; Unisedil; Usempax Ap; Valaxona; Valeo; Valiquid; Valitran; Valium; Valrelease; Vatran; Velium; Vival; Vivol; Zetran; Zipan

> <CHEMICAL_FORMULA>
C16H13ClN2O

> <MOLECULAR_WEIGHT>
284.74

> <EXACT_MASS>
284.071640755

> <IUPAC_NAME>
7-chloro-1-methyl-5-phenyl-2,3-dihydro-1H-1,4-benzodiazepin-2-one

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O/c1-19-14-8-7-12(17)9-13(14)16(18-10-15(19)20)11-5-3-2-4-6-11/h2-9H,10H2,1H3

> <INCHI_KEY>
InChIKey=AAOVKJBEBIDNHE-UHFFFAOYSA-N

> <SMILES>
CN1C2=C(C=C(Cl)C=C2)C(=NCC1=O)C1=CC=CC=C1

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
0

> <ALOGPS_LOGP>
2.63

> <JCHEM_LOGP>
3.08

> <ALOGPS_LOGS>
-4.4

> <JCHEM_POLARIZABILITY>
29.39

> <JCHEM_POLAR_SURFACE_AREA>
32.67

> <JCHEM_REFRACTIVITY>
79.81

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <ALOGPS_SOLUBILITY>
1.22e-02 g/l

$$$$