Mrv0541 04191212162D          

 31 33  0  0  1  0            999 V2000
    5.3485  -12.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485  -13.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476  -13.8024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3325  -13.1350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -12.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485  -14.7849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -13.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -15.1974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -16.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3485  -16.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197  -16.4349    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.3485  -17.2599    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.9197  -17.2599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6340  -17.6724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1331  -11.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8476  -11.6425    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5620  -11.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764  -11.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4199  -11.2300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054  -11.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7054  -12.4675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909  -11.2300    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.8476  -12.4675    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0630  -13.5475    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0630  -12.7225    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0630  -11.8975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9909  -10.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437  -12.0570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2051  -16.0224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630  -17.6724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0630  -14.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 24 25  1  0  0  0  0
 25 23  1  0  0  0  0
 25  1  1  0  0  0  0
 24  2  1  0  0  0  0
 24  3  1  0  0  0  0
 23  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
  3  4  1  0  0  0  0
  5  7  1  0  0  0  0
 13 14  1  0  0  0  0
 23 16  1  0  0  0  0
 16 15  1  6  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 22  1  0  0  0  0
 22 20  1  0  0  0  0
 20 19  1  0  0  0  0
 20 21  1  0  0  0  0
 25 26  1  1  0  0  0
 22 27  1  6  0  0  0
 23 28  1  6  0  0  0
 11 29  1  6  0  0  0
 12 30  1  1  0  0  0
 24 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01070

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)[C@@H](C)\C=C\[C@@H](C)[C@@]1([H])CC[C@@]2([H])\C(CCC[C@]12C)=C\C=C1/C[C@@H](O)CC[C@@H]1C

> <INCHI_IDENTIFIER>
InChI=1S/C28H46O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-22,25-27,29H,7-8,11,14-18H2,1-6H3/b10-9+,23-12+,24-13+/t20-,21-,22+,25-,26+,27-,28+/m0/s1

> <INCHI_KEY>
ILYCWAKSDCYMBB-OPCMSESCSA-N

> <FORMULA>
C28H46O

> <MOLECULAR_WEIGHT>
398.6642

> <EXACT_MASS>
398.354866094

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.3898209886338576e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
51.76796548316378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3E,4S)-3-{2-[(1R,3aS,4E,7aR)-1-[(2R,3E,5R)-5,6-dimethylhept-3-en-2-yl]-7a-methyl-octahydro-1H-inden-4-ylidene]ethylidene}-4-methylcyclohexan-1-ol

> <ALOGPS_LOGP>
7.86

> <JCHEM_LOGP>
7.3982040053333336

> <ALOGPS_LOGS>
-6.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.29617454701159

> <JCHEM_PKA_STRONGEST_BASIC>
-1.357053253137131

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
129.11219999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.25e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB01070

> <SECONDARY_ACCESSION_NUMBERS>
APRD00143

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dihydrotachysterol

> <SYNONYMS>
Anti-tetany substance 10; Dihidrotaquisterol; Dihydrotachysterol; Dihydrotachysterolum

> <PRODUCTS>
Hytakerol

> <INTERNATIONAL_BRANDS>
AT 10; Atiten; Dihydral; Dygratyl; Tachystin

$$$$