1068
  Mrv1909 02032320092D          

 35 38  0  0  0  0            999 V2000
    3.6081   -1.2313    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.3403    2.5929    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8668   -2.5929    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2913   -2.4806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1839    1.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0375    1.2044    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5467   -2.1255    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.1107    0.0423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8540    0.4003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4990   -0.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1881   -0.8135    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.0728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5232    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4817   -1.3031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6982    1.8496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7076   -0.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3760   -0.9299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2670    0.1873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0210   -1.4442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9120   -0.3271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -1.1429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8811    2.5928    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4163    3.2744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5936    3.2127    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7743    4.0177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3095    4.6993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1289    3.8944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4868    4.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3062    3.8327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0221    5.3193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6675    5.4426    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5969    4.0794    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8414    4.5144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9482    3.0894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 16  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 15  2  0  0  0  0
 13 17  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 22  2  0  0  0  0
 14 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 29  1  0  0  0  0
 28 29  1  0  0  0  0
 24 25  1  0  0  0  0
 25 28  1  0  0  0  0
 26 33  1  0  0  0  0
 27 32  1  0  0  0  0
 29 31  1  0  0  0  0
 28 30  1  0  0  0  0
 30 35  2  0  0  0  0
 30 34  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <DATABASE_ID>
DBMET03611

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1C(O)C(OC2N=C(C3=CC=CC=C3Cl)C3=C(NC2=O)C=CC(=C3)[N+]([O-])=O)OC(C1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H18ClN3O10/c22-11-4-2-1-3-9(11)13-10-7-8(25(32)33)5-6-12(10)23-18(29)19(24-13)35-21-16(28)14(26)15(27)17(34-21)20(30)31/h1-7,14-17,19,21,26-28H,(H,23,29)(H,30,31)

> <INCHI_KEY>
ZHYRGUGLANZUEE-UHFFFAOYSA-N

> <FORMULA>
C21H18ClN3O10

> <MOLECULAR_WEIGHT>
507.84

> <EXACT_MASS>
507.0680715

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0000937756332773

> <JCHEM_AVERAGE_POLARIZABILITY>
46.07189668450693

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.51

> <JCHEM_LOGP>
1.4127038933333333

> <ALOGPS_LOGS>
-3.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.847053349712807

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.7412536729898145

> <JCHEM_PKA_STRONGEST_BASIC>
-2.366210148383066

> <JCHEM_POLAR_SURFACE_AREA>
201.04999999999998

> <JCHEM_REFRACTIVITY>
116.4956

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.55e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-{[6-(4-aminobenzenesulfonamido)pyridin-3-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03611

> <NAME>
glucuronyl-3-hydroxy-clonazepam

$$$$