Betulinic acid
  Mrv1572001071617142D          
 
 41 45  0  0  1  0            999 V2000
    3.4724    2.9438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5837    5.4030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9030    4.2026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795    4.1807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7695    4.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3895    4.5791    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.7695    5.3759    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6644    4.1752    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.4818    5.8018    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6579    3.3453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.2037    5.3924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.0923    3.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3895    5.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4818    4.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0795    5.7743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3767    2.9303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2037    4.5624    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9126    2.9073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6492    6.6097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9259    4.6247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5917    3.5703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0421    3.8303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8111    5.9507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4691    6.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6705    4.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1640    3.3395    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1706    4.2040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8968    4.9994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5170    2.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3137    2.2188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1125    7.1987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3542    7.9579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3341    7.0283    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9760    4.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7643    6.0531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9298    6.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6606    2.6680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8232    7.0721    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1630    2.8455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0455    3.1924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0134    5.1594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 26  1  1  1  0  0  0
  1 40  1  0  0  0  0
  2 28  1  0  0  0  0
  2 41  1  0  0  0  0
  3 28  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  4 21  1  1  0  0  0
  5  7  1  0  0  0  0
  5 14  1  0  0  0  0
  5 22  1  6  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  6  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  7 35  1  1  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  1  0  0  0  0
  9 19  1  0  0  0  0
  9 36  1  6  0  0  0
 10 16  1  0  0  0  0
 10 18  1  0  0  0  0
 10 37  1  6  0  0  0
 11 17  1  0  0  0  0
 11 23  1  0  0  0  0
 11 28  1  1  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 18 26  1  0  0  0  0
 18 29  1  0  0  0  0
 18 30  1  0  0  0  0
 19 24  1  0  0  0  0
 19 31  1  6  0  0  0
 19 38  1  0  0  0  0
 20 27  1  0  0  0  0
 23 24  1  0  0  0  0
 26 27  1  0  0  0  0
 26 39  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12480

> <DATABASE_NAME>
drugbank

> <SMILES>
[H]OC(=O)[C@]12CC[C@@]([H])(C(C)=C)[C@]1([H])[C@@]1([H])CC[C@]3([H])[C@@]4(C)CC[C@]([H])(O[H])C(C)(C)[C@]4([H])CC[C@@]3(C)[C@]1(C)CC2

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O3/c1-18(2)19-10-15-30(25(32)33)17-16-28(6)20(24(19)30)8-9-22-27(5)13-12-23(31)26(3,4)21(27)11-14-29(22,28)7/h19-24,31H,1,8-17H2,2-7H3,(H,32,33)/t19-,20+,21-,22+,23-,24+,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
QGJZLNKBHJESQX-FZFNOLFKSA-N

> <FORMULA>
C30H48O3

> <MOLECULAR_WEIGHT>
456.711

> <EXACT_MASS>
456.360345406

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
54.63551490064371

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5S,8R,9R,10R,13R,14R,17S,19R)-17-hydroxy-1,2,14,18,18-pentamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosane-5-carboxylic acid

> <ALOGPS_LOGP>
5.34

> <JCHEM_LOGP>
6.639739080000002

> <ALOGPS_LOGS>
-6.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
19.48943339017772

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.748313577998887

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351229684482065

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
132.62549999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.04e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
mairin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12480

> <SECONDARY_ACCESSION_NUMBERS>
DB05910

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Betulinic Acid

> <SYNONYMS>
beta-betulinic acid

> <PRODUCTS>
Episalvan

$$$$