Mrv1652302241718322D          

 26 27  0  0  0  0            999 V2000
    0.1619   -2.3464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455   -1.5420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140   -1.4402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -1.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7285   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0140    0.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2995   -0.2027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3455    0.3117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498    0.1281    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5077   -0.6152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1498   -1.3585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6642   -2.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3327   -0.6152    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1619    1.1160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265    1.3592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8100    2.1635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2053    2.7247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5831    2.4815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7667    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4429    0.2098    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.0435   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    0.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0435    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8685   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2185    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12 13  2  0  0  0  0
 11 14  1  0  0  0  0
  9 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 15 20  1  0  0  0  0
  6 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  2  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT002271

> <DATABASE_NAME>
drugbank

> <SMILES>
OS(O)(=O)=O.CN1C2=CC=C(Cl)C=C2C(=NC(O)C1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13ClN2O2.H2O4S/c1-19-13-8-7-11(17)9-12(13)14(18-15(20)16(19)21)10-5-3-2-4-6-10;1-5(2,3)4/h2-9,15,20H,1H3;(H2,1,2,3,4)

> <INCHI_KEY>
XNBFXTXDZMWXMN-UHFFFAOYSA-N

> <FORMULA>
C16H15ClN2O6S

> <MOLECULAR_WEIGHT>
398.81

> <EXACT_MASS>
398.0339351

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
30.324509117816792

> <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; sulfuric acid

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.7873468803333337

> <ALOGPS_LOGS>
-3.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.676492661664243

> <JCHEM_PKA_STRONGEST_BASIC>
-1.399322477786399

> <JCHEM_POLAR_SURFACE_AREA>
52.900000000000006

> <JCHEM_REFRACTIVITY>
81.01030000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sulfuric acid; temazepam

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002271

> <NAME>
Temazepam sulfate

> <DRUG_DRUGBANK_ID>
DB00231

> <DRUG_NAME>
Temazepam

> <CAS_NUMBER>
31677-86-8

> <UNII>
I1HX8463I0

$$$$