Mrv0541 05301310592D          

 32 35  0  0  0  0            999 V2000
    0.6858    2.5240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.9629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4741    2.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2646    1.1586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6577    1.4766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230   -1.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1230    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529    0.9154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8374   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -0.4033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5915   -1.2283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2365    0.1111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    0.6132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4613   -0.1013    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.6363    1.3276    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0408   -1.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988   -0.8158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    2.0421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363   -0.1013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5519    0.0092    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.2365   -1.7427    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0408   -0.0725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6988    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8738   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5552   -2.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3988    2.0421    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6363    2.7566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238    0.6132    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2238   -0.8158    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  5  3  2  0  0  0  0
  7  6  2  0  0  0  0
  9  4  2  0  0  0  0
  9  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  8  2  0  0  0  0
 11  8  1  0  0  0  0
 12  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13  9  1  0  0  0  0
 13 11  1  0  0  0  0
 15 14  1  0  0  0  0
 16 14  1  0  0  0  0
 17 15  1  0  0  0  0
 19 18  1  0  0  0  0
 17 20  1  6  0  0  0
 21 16  1  0  0  0  0
 22 10  1  0  0  0  0
 23 12  1  0  0  0  0
 23 18  2  0  0  0  0
 24 13  2  0  0  0  0
 24 19  1  0  0  0  0
 14 25  1  6  0  0  0
 15 26  1  1  0  0  0
 16 27  1  1  0  0  0
 28 18  1  0  0  0  0
 29 20  2  0  0  0  0
 30 20  1  0  0  0  0
 31 17  1  0  0  0  0
 31 21  1  0  0  0  0
 32 19  1  0  0  0  0
 21 32  1  6  0  0  0
M  END
> <DATABASE_ID>
DBMET00650

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)[C@H](OC2N=C(C3=CC=CC=C3)C3=C(C=CC(Cl)=C3)N=C2O)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN2O8/c22-10-6-7-12-11(8-10)13(9-4-2-1-3-5-9)24-19(18(28)23-12)32-21-16(27)14(25)15(26)17(31-21)20(29)30/h1-8,14-17,19,21,25-27H,(H,23,28)(H,29,30)/t14-,15-,16+,17-,19?,21-/m0/s1

> <INCHI_KEY>
FIKQKGFUBZQEBL-IFBJMGMISA-N

> <FORMULA>
C21H19ClN2O8

> <MOLECULAR_WEIGHT>
462.837

> <EXACT_MASS>
462.082993301

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9999063637311568

> <JCHEM_AVERAGE_POLARIZABILITY>
44.28768944643628

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.37

> <JCHEM_LOGP>
2.200176374333333

> <ALOGPS_LOGS>
-3.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.0057681626526334

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2976593685015287

> <JCHEM_PKA_STRONGEST_BASIC>
-0.9138077101711172

> <JCHEM_POLAR_SURFACE_AREA>
161.39999999999998

> <JCHEM_REFRACTIVITY>
110.9302

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00650

> <NAME>
Oxazepam glucuronide

> <UNII>
26IK2C76NO

$$$$