Mrv0541 07041312012D          

 33 38  0  0  0  0            999 V2000
   -1.2760    1.0444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7067    0.4567    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9458   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1478   -0.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7117   -0.6728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7159   -1.5052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5399   -1.6865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -0.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7813   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3664   -1.3093    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1634   -2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3753   -2.3227    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1724   -3.1154    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7574   -3.6877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5545   -4.4805    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5455   -3.4671    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -4.0392    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7485   -2.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5366   -2.4536    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844   -3.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1813   -4.1289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7992   -2.7639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021    0.0609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4224    0.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6154    0.4783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9272    0.9950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381    0.6742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -0.0785    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4004   -0.3381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7347   -1.1815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1055   -1.7448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2867   -2.5430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4608   -0.3540    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  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  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 11 18  1  0  0  0  0
 18 19  1  0  0  0  0
 13 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
  9 23  1  0  0  0  0
 23 24  2  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
  2 27  1  0  0  0  0
 27 28  1  0  0  0  0
  5 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
  6 31  1  0  0  0  0
 31 32  2  0  0  0  0
 25 33  2  0  0  0  0
  5 33  1  0  0  0  0
  8 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00866

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1CCC23C4OC5=C(OC6OC(C(O)C(O)C6O)C(O)=O)C=CC(CC1C2CCC4=O)=C35

> <INCHI_IDENTIFIER>
InChI=1S/C23H27NO9/c1-24-7-6-23-10-3-4-12(25)20(23)32-18-13(5-2-9(14(18)23)8-11(10)24)31-22-17(28)15(26)16(27)19(33-22)21(29)30/h2,5,10-11,15-17,19-20,22,26-28H,3-4,6-8H2,1H3,(H,29,30)

> <INCHI_KEY>
VLSHIBYUEOPPRX-UHFFFAOYSA-N

> <FORMULA>
C23H27NO9

> <MOLECULAR_WEIGHT>
461.4618

> <EXACT_MASS>
461.168581467

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.007022550915588035

> <JCHEM_AVERAGE_POLARIZABILITY>
45.25187474498772

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3,4,5-trihydroxy-6-({4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0^{1,13}.0^{5,17}.0^{7,18}]octadeca-7(18),8,10-trien-10-yl}oxy)oxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.28

> <JCHEM_LOGP>
-2.8645993316060228

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.217026134793997

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.6833229364283873

> <JCHEM_PKA_STRONGEST_BASIC>
9.145133118701937

> <JCHEM_POLAR_SURFACE_AREA>
145.99

> <JCHEM_REFRACTIVITY>
110.2742

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00866

> <NAME>
Hydromorphone-3-glucuronide

$$$$