Mrv1909 07282220332D          

 36 40  0  0  0  0            999 V2000
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   -0.1430   -0.8820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -0.8820    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5741    0.3365    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8511   -0.4816    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5638   -1.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3350    0.7675    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2941   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3350    1.5594    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0082    0.3540    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1430   -1.7047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3528   -0.8644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    0.7499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2941   -0.4816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511    0.3365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8511   -2.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    2.0917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2809    1.7706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -1.7047    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0082   -0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7031    0.9215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0154   -0.8820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6576    2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5916   -1.5638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1606   -0.0022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.9861   -2.9099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595   -2.8571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7986   -2.0478    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9364   -0.1121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7986    0.3540    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1430    1.7442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3747   -0.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5652    1.3263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8424   -1.2648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -2.4833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
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  7  4  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10 20  1  0  0  0  0
 11  2  1  0  0  0  0
 12  1  1  0  0  0  0
 13  4  1  0  0  0  0
 14  3  1  0  0  0  0
 15 13  1  0  0  0  0
 16 11  1  0  0  0  0
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 18  9  1  0  0  0  0
 19  8  1  0  0  0  0
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 23 17  2  0  0  0  0
  1 24  1  6  0  0  0
  2 25  1  1  0  0  0
  3 26  1  1  0  0  0
 27  8  1  0  0  0  0
 28  8  1  0  0  0  0
 19 29  1  1  0  0  0
 10 30  1  1  0  0  0
 31 30  1  0  0  0  0
 32 17  1  0  0  0  0
  7 33  1  6  0  0  0
  4 34  1  1  0  0  0
  5 35  1  6  0  0  0
  6 36  1  6  0  0  0
  7 10  1  0  0  0  0
  5 15  1  0  0  0  0
 21 18  1  0  0  0  0
  3  6  1  0  0  0  0
 22 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16890

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@@H](CC[C@]1(CO)CC[C@]1(C)[C@]2([H])CC[C@]2([H])[C@@]3(C)CC[C@H](O)C(C)(C)[C@]3([H])CC[C@@]12C)C(C)=C

> <INCHI_IDENTIFIER>
InChI=1S/C30H50O2/c1-19(2)20-10-15-30(18-31)17-16-28(6)21(25(20)30)8-9-23-27(5)13-12-24(32)26(3,4)22(27)11-14-29(23,28)7/h20-25,31-32H,1,8-18H2,2-7H3/t20-,21+,22-,23+,24-,25+,27-,28+,29+,30+/m0/s1

> <INCHI_KEY>
FVWJYYTZTCVBKE-ROUWMTJPSA-N

> <FORMULA>
C30H50O2

> <MOLECULAR_WEIGHT>
442.728

> <EXACT_MASS>
442.38108085

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
82

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9647833318660543e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
54.761879558691625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-3a-(hydroxymethyl)-5a,5b,8,8,11a-pentamethyl-1-(prop-1-en-2-yl)-icosahydro-1H-cyclopenta[a]chrysen-9-ol

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.167275324333334

> <ALOGPS_LOGS>
-6.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
18.849606698531858

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6518587038951265

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
132.68299999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.21e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tanshinone I

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16890

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Betulin

> <SYNONYMS>
Betuline; Betulinic alcohol; Betulinol

$$$$