Mrv1652307121721522D          

 34 37  0  0  0  0            999 V2000
   -1.0205   -1.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369   -0.8106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964   -0.7087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108   -0.2962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9108    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1964    0.9412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4819    0.5287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8369    1.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326    0.8595    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0326   -0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4817   -1.2720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503    0.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -0.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3878   -0.5982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8003   -1.3126    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3878   -2.0271    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5628   -2.0271    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1503   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1503   -2.7416    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5628   -3.4560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3253   -2.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003   -2.7416    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6253   -1.3126    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8003    0.1162    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0205    1.8474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8088    2.0906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9924    2.8949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    3.4560    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    3.2129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4157    2.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3726    2.1654    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.6253    0.9412    0.0000 Cl  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
 15 14  1  1  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 15 20  1  0  0  0  0
 19 21  1  1  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 18 24  1  6  0  0  0
 17 25  1  1  0  0  0
 16 26  1  6  0  0  0
  9 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 27 32  1  0  0  0  0
 32 33  1  0  0  0  0
  6 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01529

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=CC=C(Cl)C=C2C(=NC(O[C@@H]2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C1=O)C1=CC=CC=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C22H20Cl2N2O8/c1-26-13-7-6-9(23)8-11(13)14(10-4-2-3-5-12(10)24)25-19(20(26)30)34-22-17(29)15(27)16(28)18(33-22)21(31)32/h2-8,15-19,22,27-29H,1H3,(H,31,32)/t15-,16-,17+,18-,19?,22-/m0/s1

> <INCHI_KEY>
NBILRGWHLWNKBM-RYQNVSPKSA-N

> <FORMULA>
C22H20Cl2N2O8

> <MOLECULAR_WEIGHT>
511.31

> <EXACT_MASS>
510.059671

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
47.55050064272263

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-2,3-dihydro-1H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.00

> <JCHEM_LOGP>
1.9408304490000003

> <ALOGPS_LOGS>
-3.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.223916961468985

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.931136939971217

> <JCHEM_PKA_STRONGEST_BASIC>
-2.167697063498062

> <JCHEM_POLAR_SURFACE_AREA>
149.12

> <JCHEM_REFRACTIVITY>
118.09579999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
8.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R,6S)-6-{[7-chloro-5-(2-chlorophenyl)-1-methyl-2-oxo-3H-1,4-benzodiazepin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01529

> <NAME>
Lormetazepam glucuronide

$$$$