Lupeol
  Mrv1572001071617152D          

 35 39  0  0  1  0            999 V2000
    9.5812  -13.7013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8455  -14.1257    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4023  -14.1257    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.5812  -12.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.1380  -13.7013    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4023  -14.9464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.2886  -12.4563    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6666  -15.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4867  -11.6357    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0243  -12.8807    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.8455  -14.9464    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886  -14.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455  -12.4563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6666  -13.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380  -12.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380  -15.3708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9207  -11.0132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3072  -11.5508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592  -14.9464    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.0243  -13.7013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6468  -12.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9592  -14.1257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2037  -10.2209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812  -14.6917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8455  -13.2769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4023  -13.2486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2235  -15.3991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.1001  -11.1547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1380  -14.5219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2886  -13.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5398  -15.7429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5812  -12.0319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0730  -16.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2480  -16.0817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0228  -12.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
 12  1  1  0  0  0  0
  1 24  1  6  0  0  0
  5  2  1  0  0  0  0
 11  2  1  0  0  0  0
  2 25  1  1  0  0  0
  5  3  1  0  0  0  0
 14  3  1  0  0  0  0
  3 26  1  1  0  0  0
  6  3  1  0  0  0  0
  7  4  1  0  0  0  0
 13  4  1  0  0  0  0
  4 32  1  1  0  0  0
  5 29  1  6  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
  8  6  1  0  0  0  0
  6 31  1  6  0  0  0
  9  7  1  0  0  0  0
  7 30  1  6  0  0  0
 10  7  1  0  0  0  0
 19  8  1  0  0  0  0
  9 17  1  6  0  0  0
 18  9  1  0  0  0  0
 20 10  1  0  0  0  0
 21 10  1  0  0  0  0
 16 11  1  0  0  0  0
 20 12  1  0  0  0  0
 15 13  1  0  0  0  0
 22 14  1  0  0  0  0
 23 17  2  0  0  0  0
 28 17  1  0  0  0  0
 21 18  1  0  0  0  0
 19 27  1  1  0  0  0
 22 19  1  0  0  0  0
 33  8  1  0  0  0  0
 34  8  1  0  0  0  0
 10 35  1  1  0  0  0
M  END
> <DATABASE_ID>
DB12622

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@@H](CC[C@]1(C)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/C30H50O/c1-19(2)20-11-14-27(5)17-18-29(7)21(25(20)27)9-10-23-28(6)15-13-24(31)26(3,4)22(28)12-16-30(23,29)8/h20-25,31H,1,9-18H2,2-8H3/t20-,21+,22-,23+,24-,25+,27+,28-,29+,30+/m0/s1

> <INCHI_KEY>
MQYXUWHLBZFQQO-QGTGJCAVSA-N

> <FORMULA>
C30H50O

> <MOLECULAR_WEIGHT>
426.729

> <EXACT_MASS>
426.38616623

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
81

> <JCHEM_AVERAGE_POLARIZABILITY>
53.787462073711126

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,2R,5R,8R,9R,10R,13R,14R,17S,19R)-1,2,5,14,18,18-hexamethyl-8-(prop-1-en-2-yl)pentacyclo[11.8.0.0²,¹⁰.0⁵,⁹.0¹⁴,¹⁹]henicosan-17-ol

> <ALOGPS_LOGP>
5.97

> <JCHEM_LOGP>
7.448046480999999

> <ALOGPS_LOGS>
-6.34

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.48943339017772

> <JCHEM_PKA_STRONGEST_BASIC>
-0.8351218351362649

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
130.90829999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lupeol

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB12622

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lupeol

$$$$