Mrv0541 09041318382D          

 31 34  0  0  0  0            999 V2000
   10.2312    2.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6960    2.7469    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3381    3.4902    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5154    3.5519    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0506    2.8703    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4085    2.1269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5187    2.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9835    3.3668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.8766    1.9419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8029    4.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1575    4.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2279    2.9319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9437    1.4454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1502   -3.2728    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.7872    0.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6409    0.0572    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7141   -1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9708   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4573   -0.7471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1265    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3016    0.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1023   -1.2615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7916   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2535   -1.2202    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0853   -2.4504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3111   -2.0776    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8703   -0.9601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9795   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5153   -1.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6244   -2.5916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3922   -2.2902    0.0000 C   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  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  2  7  1  1  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4 11  1  1  0  0  0
  5 12  1  6  0  0  0
  6 13  1  0  0  0  0
 14 25  1  0  0  0  0
 13 21  1  0  0  0  0
 15 18  1  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 22 27  2  0  0  0  0
 22 28  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 27 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01219

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC2CN=C(C3=CC=CC=C3)C3=C(N2)C=CC(Cl)=C3)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H21ClN2O7/c22-11-6-7-13-12(8-11)15(10-4-2-1-3-5-10)23-9-14(24-13)30-21-18(27)16(25)17(26)19(31-21)20(28)29/h1-8,14,16-19,21,24-27H,9H2,(H,28,29)/t14?,16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
HIENWGUIYHGOPI-QHKDLCCSSA-N

> <FORMULA>
C21H21ClN2O7

> <MOLECULAR_WEIGHT>
448.854

> <EXACT_MASS>
448.103728743

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9474462203234378

> <JCHEM_AVERAGE_POLARIZABILITY>
43.48104523704947

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.69

> <JCHEM_LOGP>
-0.6060194019306694

> <ALOGPS_LOGS>
-3.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
11.784317756833186

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.116145254531685

> <JCHEM_PKA_STRONGEST_BASIC>
5.7442562478791555

> <JCHEM_POLAR_SURFACE_AREA>
140.84000000000003

> <JCHEM_REFRACTIVITY>
109.92750000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01219

> <NAME>
Nordiazepam O-glucuronide

$$$$