Mrv1909 09201917492D          

 31 34  0  0  0  0            999 V2000
   -2.3103    0.2625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.5415    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.8041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6986    0.8013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7642   -0.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9241    0.5424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3916    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0277   -0.6429    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    1.1590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9286    0.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7268   -0.3007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3183   -0.8735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1117   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3103    0.1568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7173    0.7259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0479   -1.4601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7654   -1.8514    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6494   -1.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6560    3.3135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9929    4.0705    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1430    2.6431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3040    3.4868    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9671    2.7298    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8170    4.1571    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8059    1.8862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1281    3.5734    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4541    2.0595    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1541    4.9140    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8429    5.4979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059    4.7409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3181    4.6542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
  4  1  1  0  0  0  0
 10 11  2  0  0  0  0
  2  3  1  0  0  0  0
 11 12  1  0  0  0  0
  5  6  1  0  0  0  0
 12 13  2  0  0  0  0
  3  5  2  0  0  0  0
 13 14  1  0  0  0  0
  6  7  1  0  0  0  0
 14 15  2  0  0  0  0
 15 10  1  0  0  0  0
  1  2  2  0  0  0  0
  8 16  1  0  0  0  0
  5  8  1  0  0  0  0
 16 17  1  0  0  0  0
  6  4  2  0  0  0  0
 16 18  2  0  0  0  0
  7  9  2  0  0  0  0
 19 20  1  0  0  0  0
 20 30  1  1  0  0  0
 19 21  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  1  0  0  0
 23 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 27  1  6  0  0  0
 24 22  1  0  0  0  0
 20 24  1  0  0  0  0
 24 28  1  6  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
  9 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02808

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2C=C(OC2O[C@H]([C@H](O)[C@@H](O)[C@@H]2O)C(O)=O)C2=C1C=CC=C2

> <INCHI_IDENTIFIER>
InChI=1S/C21H20N2O8/c22-21(29)23-12-7-3-1-5-10(12)9-14(11-6-2-4-8-13(11)23)30-20-17(26)15(24)16(25)18(31-20)19(27)28/h1-9,15-18,20,24-26H,(H2,22,29)(H,27,28)/t15-,16-,17+,18-,20?/m1/s1

> <INCHI_KEY>
YPDZOCJZGXGBAP-HPUPVJTASA-N

> <FORMULA>
C21H20N2O8

> <MOLECULAR_WEIGHT>
428.397

> <EXACT_MASS>
428.121965612

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
41.54553668454259

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-({2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(15),3(8),4,6,9,11,13-heptaen-9-yl}oxy)-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.15

> <JCHEM_LOGP>
0.03162326533333287

> <ALOGPS_LOGS>
-2.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216711531324787

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.176595467483436

> <JCHEM_PKA_STRONGEST_BASIC>
-3.686827039653211

> <JCHEM_POLAR_SURFACE_AREA>
162.78

> <JCHEM_REFRACTIVITY>
106.06099999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.45e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(9S)-9-hydroxy-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-hexaene-2-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02808

> <NAME>
Oxcarbazepine glucuronide metabolite

$$$$