Mrv0541 05041404082D          

 33 34  0  0  1  0            999 V2000
    6.3466    0.2256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3926   -1.9481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5539   -2.9778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -1.1472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7613   -3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1300   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -3.5498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3742   -2.8633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9779   -1.4905    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1484   -0.5752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1668   -2.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7797   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9318   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -3.3210    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7705   -1.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3650   -1.8337    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1392   -2.5201    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1576   -1.6049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5263   -2.8633    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5355   -3.8930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9687   -0.4608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5447   -1.9481    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7521   -2.1769    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9871   -2.5201    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3558   -0.8040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7337   -0.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0141   -2.2930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5631   -4.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9226   -1.2617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9411   -0.3464    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7429   -4.1218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3374   -1.7193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 11  1  1  6  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 12  9  2  0  0  0  0
 13  9  1  0  0  0  0
 13 10  2  0  0  0  0
 14  7  1  0  0  0  0
 15  8  1  0  0  0  0
 16 10  1  0  0  0  0
 17 12  1  0  0  0  0
 17 16  2  0  0  0  0
 18 14  1  0  0  0  0
 18 15  1  0  0  0  0
 19 17  1  0  0  0  0
 20 14  2  0  0  0  0
 15 21  1  1  0  0  0
 22 16  1  0  0  0  0
 18 23  1  6  0  0  0
 24 19  2  0  0  0  0
 25  2  1  0  0  0  0
 25 13  1  0  0  0  0
 26 11  1  0  0  0  0
 26 19  1  0  0  0  0
 27  3  1  0  0  0  0
 28  4  1  0  0  0  0
 29  6  1  0  0  0  0
 30  7  1  0  0  0  0
 11 31  1  1  0  0  0
 15 32  1  6  0  0  0
 18 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB07788

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]\C1=C([H])/C2=CC(OC)=CC(O)=C2C(=O)O[C@]([H])(C)C\C([H])=C([H])/C(=O)[C@@]([H])(O)[C@@]([H])(O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H22O7/c1-11-5-3-7-14(20)18(23)15(21)8-4-6-12-9-13(25-2)10-16(22)17(12)19(24)26-11/h3-4,6-7,9-11,15,18,21-23H,5,8H2,1-2H3/b6-4+,7-3-/t11-,15+,18-/m1/s1

> <INCHI_KEY>
NEQZWEXWOFPKOT-QHSZRYGNSA-N

> <FORMULA>
C19H22O7

> <MOLECULAR_WEIGHT>
362.3738

> <EXACT_MASS>
362.136553058

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.002551003722525072

> <JCHEM_AVERAGE_POLARIZABILITY>
36.664981118960604

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(3R,5Z,8S,9S,11E)-8,9,16-trihydroxy-14-methoxy-3-methyl-3,4,7,8,9,10-hexahydro-1H-2-benzoxacyclotetradecine-1,7-dione

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
2.571913623666666

> <ALOGPS_LOGS>
-3.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.421678063903439

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.592830158861783

> <JCHEM_PKA_STRONGEST_BASIC>
-3.253168700333759

> <JCHEM_POLAR_SURFACE_AREA>
113.29000000000002

> <JCHEM_REFRACTIVITY>
96.76879999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.30e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07788

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R,5Z,8S,9S,11E)-8,9,16-TRIHYDROXY-14-METHOXY-3-METHYL-3,4,9,10-TETRAHYDRO-1H-2-BENZOXACYCLOTETRADECINE-1,7(8H)-DIONE

$$$$