Mrv1909 09201917322D          

 31 34  0  0  1  0            999 V2000
    3.0892   -2.2186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -1.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5180   -2.2186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8037   -0.9811    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5470   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1517   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9401   -0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1237   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5189    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2162    0.8262    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.3912    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8767    0.1811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0604   -0.6231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4556   -1.1842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6673   -0.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4837   -0.1368    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0884    0.4243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    1.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    3.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    3.8807    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4278    2.4517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    3.1662    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2528    2.4517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.2528    3.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4903    3.1662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    1.7373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6653    4.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4278    5.3096    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0153    4.5951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1903    4.5951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  5 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  4 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 13 18  1  0  0  0  0
 11 19  1  6  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>
DBMET02805

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=O)N1C2=CC=CC=C2[C@H](CC2=C1C=CC=C2)OC1O[C@H]([C@H](O)[C@@H](O)[C@@H]1O)C(O)=O

> <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?/m0/s1

> <INCHI_KEY>
CMBFCYCIYDPVRG-OLWYBRRTSA-N

> <FORMULA>
C21H22N2O8

> <MOLECULAR_WEIGHT>
430.413

> <EXACT_MASS>
430.137615676

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
41.858342532024324

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-{[(9S)-2-carbamoyl-2-azatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3,5,7,12,14-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>
104.5676

> <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>
DBMET02805

> <NAME>
(R)-MHD glucuronide metabolite

$$$$