Mrv1909 09201917352D          

 31 34  0  0  0  0            999 V2000
   -2.3102    0.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1513   -0.5414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3767   -0.8040    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
   -0.7641   -0.2643    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
   -0.3915    1.1764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0276   -0.6428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4330    1.1590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.9286    0.4992    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
    2.1118   -0.6472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3102    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   -1.4600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7653   -1.8513    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
    1.0516    2.1549    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0212    3.7912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3581    4.5481    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5081    3.1209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.9644    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3321    3.2075    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1821    4.6347    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4930    4.0510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8190    2.5374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5191    5.3915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2082    5.9751    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8712    5.2182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0473    5.1317    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  1  0  0  0  0
  9 19  1  1  0  0  0
 20 21  1  0  0  0  0
 21 30  1  1  0  0  0
 20 22  1  0  0  0  0
 23 26  1  1  0  0  0
 24 22  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  1  6  0  0  0
 25 23  1  0  0  0  0
 21 25  1  0  0  0  0
 25 28  1  6  0  0  0
 30 29  1  0  0  0  0
 30 31  2  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02806

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N2O8/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/h1-8,14-18,20,24-26H,9H2,(H2,22,29)(H,27,28)/t14-,15-,16-,17+,18-,20?/m1/s1

> <INCHI_KEY>
CMBFCYCIYDPVRG-WIGGRIIVSA-N

> <FORMULA>
C21H22N2O8

> <MOLECULAR_WEIGHT>
430.413

> <EXACT_MASS>
430.137615676

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
42.006969356557484

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
-0.18

> <JCHEM_LOGP>
0.2811798683333333

> <ALOGPS_LOGS>
-2.26

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.227009096717179

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.2814192294908677

> <JCHEM_PKA_STRONGEST_BASIC>
-3.61957605742264

> <JCHEM_POLAR_SURFACE_AREA>
162.78

> <JCHEM_REFRACTIVITY>
104.56759999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.37e+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>
DBMET02806

> <NAME>
(S)-MHD glucuronide metabolite

$$$$