HMDB04482.mol
  Mrv0541 02231219562D          

 35 39  0  0  0  0            999 V2000
   -1.3492    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0797    1.1302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6347    1.5427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942   -0.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    0.3052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    1.1302    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7942    1.5427    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2231    1.5427    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2231    2.3677    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5087    2.7802    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    2.3677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    1.2878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4927    1.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0078    2.6227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2627    3.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7782   -1.3445    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.7782   -2.1697    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.0638   -2.5823    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3494   -2.1701    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3484   -1.3448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0637   -0.9323    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6349   -2.5826    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -2.5822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7942    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2231    0.7177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5087    1.9552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3094    3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927   -0.9320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0638   -3.4073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3494    1.5437    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3498    2.3687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 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 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  2  0  0  0  0
  2 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 20  1  0  0  0  0
 25 19  1  6  0  0  0
 23 26  1  6  0  0  0
 21 27  1  6  0  0  0
 10 28  1  6  0  0  0
 11 29  1  6  0  0  0
  9 30  1  1  0  0  0
 12 31  1  1  0  0  0
 20 32  1  1  0  0  0
 22 33  1  1  0  0  0
  1 34  1  0  0  0  0
 34 35  1  0  0  0  0
M  STY  1   1 SUP
M  SAL   1  2  34  35
M  SBL   1  1  38
M  SMT   1 OMe
M  END
> <DATABASE_ID>
DBMET00568

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=CC(OC)=C(O[C@@H]4O[C@H](O)[C@@H](O)[C@H](O)[C@H]4O)C=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C24H32O8/c1-24-8-7-12-13(15(24)5-6-18(24)25)4-3-11-9-17(16(30-2)10-14(11)12)31-23-21(28)19(26)20(27)22(29)32-23/h9-10,12-13,15,19-23,26-29H,3-8H2,1-2H3/t12-,13+,15-,19-,20-,21+,22-,23+,24-/m0/s1

> <INCHI_KEY>
CLTGLDLWQUZPJU-OOJOVCNMSA-N

> <FORMULA>
C24H32O8

> <MOLECULAR_WEIGHT>
448.5061

> <EXACT_MASS>
448.209718

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-6.676804949689948e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
47.83827375595713

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3aS,3bR,9bS,11aS)-8-methoxy-11a-methyl-7-{[(2R,3R,4S,5S,6S)-3,4,5,6-tetrahydroxyoxan-2-yl]oxy}-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-one

> <ALOGPS_LOGP>
1.35

> <JCHEM_LOGP>
2.149400675333334

> <ALOGPS_LOGS>
-3.05

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.285367867045576

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.219909065488945

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7117922247639803

> <JCHEM_POLAR_SURFACE_AREA>
125.68000000000002

> <JCHEM_REFRACTIVITY>
112.75739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.00e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00568

> <NAME>
2-Methoxyestrone 3-glucuronide

$$$$