231
  Mrv0541 02231214322D          

 21 23  0  0  1  0            999 V2000
    2.8172   -2.3783    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.1516    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6107    2.3401    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4543    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3080    0.9518    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3811   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1245    0.1475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7936    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9687    1.5968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7694   -0.3669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4586   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9205   -0.3256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    1.1354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7523   -1.5559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9781   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5374   -0.0655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6465   -1.1827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1824   -0.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2915   -1.6971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0595   -1.3956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  3 10  2  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 15 16  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00231

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10/h2-9,15,20H,1H3

> <INCHI_KEY>
SEQDDYPDSLOBDC-UHFFFAOYSA-N

> <FORMULA>
C16H13ClN2O2

> <MOLECULAR_WEIGHT>
300.74

> <EXACT_MASS>
300.066555377

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00021057540847274983

> <JCHEM_AVERAGE_POLARIZABILITY>
30.32118576604654

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.7873468803333337

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.676492661664245

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3993224777863962

> <JCHEM_POLAR_SURFACE_AREA>
52.9

> <JCHEM_REFRACTIVITY>
81.01030000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00231

> <SECONDARY_ACCESSION_NUMBERS>
APRD00676

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Temazepam

> <SYNONYMS>
Temazepam

> <PRODUCTS>
Apo-temazepam; Co Temazepam Capsules 15mg; Co Temazepam Capsules 30mg; Dom-temazepam; Gen-temazepam 15mg; Gen-temazepam 30mg; Ntp-temazepam; PHL-temazepam; PMS-temazepam; PMS-temazepam - 15mg; PMS-temazepam - 30mg; Penta-temazepam Capsules; Ratio-temazepam; Restoril; Strazepam; Temazepam; Temazepam-15; Temazepam-30; Teva-temazepam

> <INTERNATIONAL_BRANDS>
Euhypnos; Norkotral; Normison; Nortem; Remestan; Temaze; Temtabs

> <SALTS>
Temazepam hydrochloride; Temazepam sulfate

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