Mrv0541 07221312502D          

 34 37  0  0  0  0            999 V2000
   -1.7932   -1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0068   -0.8524    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.8037   -1.0660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2099   -0.6389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6265   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1704   -1.0087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540   -0.2044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -0.0209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5162    0.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3389    0.7841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8037    0.1025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4457   -0.6408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6230   -0.7025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583    1.4657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3540    1.6493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2911    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055   -0.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    0.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7200    1.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0055    1.5474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5902   -0.2690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8880    1.5519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6025    1.1393    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -4.6025    0.3143    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8880   -0.0982    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1735    1.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880    2.3769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1735    2.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6025    2.7894    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169    1.5518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3169   -0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8880   -0.9232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
  7 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
  2 22  1  0  0  0  0
 23 22  1  1  0  0  0
 27 23  1  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 24 28  1  0  0  0  0
 24 29  1  1  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 25 32  1  6  0  0  0
 26 33  1  1  0  0  0
 27 34  1  6  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DBMET00845

> <DATABASE_NAME>
drugbank

> <SMILES>
C[N+](C)(CC\C=C1/C2=C(COC3=C1C=CC=C3)C=CC=C2)O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C25H29NO8/c1-26(2,34-25-22(29)20(27)21(28)23(33-25)24(30)31)13-7-11-17-16-9-4-3-8-15(16)14-32-19-12-6-5-10-18(17)19/h3-6,8-12,20-23,25,27-29H,7,13-14H2,1-2H3/p+1/b17-11+/t20-,21-,22+,23-,25-/m0/s1

> <INCHI_KEY>
NLZMYODDTAMNJM-GOSZAKIASA-O

> <FORMULA>
C25H30NO8

> <MOLECULAR_WEIGHT>
472.5076

> <EXACT_MASS>
472.197141941

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00022834019395889804

> <JCHEM_AVERAGE_POLARIZABILITY>
48.36112633848923

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(2S,3R,4S,5S,6S)-6-carboxy-3,4,5-trihydroxyoxan-2-yl]oxy}dimethyl{3-[(2E)-9-oxatricyclo[9.4.0.0^{3,8}]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene]propyl}azanium

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.9143124691949206

> <ALOGPS_LOGS>
-4.36

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.07503386671874

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3757523241920153

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6921214099025046

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
133.4232

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00845

> <NAME>
Doxepin N-oxide glucuronide

$$$$