Mrv1902 03031915412D          

 34 37  0  0  0  0            999 V2000
    0.3308    0.4590    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4111    0.0994    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0751    0.1018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8449    1.1035    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2198    1.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9813    0.6957    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5941   -0.7050    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2061   -0.1200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2592   -0.7036    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7203    0.6156    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6708    1.1055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4858    1.8477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5913    1.4220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7991    0.5844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0802   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3996   -0.8889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0015   -0.3440    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7454   -1.3480    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1845    0.4604    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.9503    2.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1838    1.3158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4372   -2.0924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7895   -0.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0080    1.3483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7426    2.0120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0288   -2.7740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4495    0.3976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1693   -0.8345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3910    2.0774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4495    0.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9521    2.7740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3053   -1.1127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7910    1.0221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8426   -1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  6  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  1  0  0  0
  9  3  1  6  0  0  0
  3 10  2  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  6  0  0  0
  5 13  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  1  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 11 19  1  0  0  0  0
 13 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 18  2  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 17 32  1  6  0  0  0
 19 23  1  0  0  0  0
 19 33  1  6  0  0  0
 21 24  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  1  0  0  0  0
 23 27  1  0  0  0  0
 23 28  1  0  0  0  0
 24 29  2  0  0  0  0
 24 30  1  0  0  0  0
 29 31  1  0  0  0  0
  9 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05013

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12C[C@@H](C)[C@]34C=C(C)[C@H](OC(=O)C(\C)=C/C)[C@@]3(O)[C@H](O)C(CO)=C[C@@]([H])(C4=O)[C@]1([H])C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C25H34O6/c1-7-12(2)22(29)31-21-13(3)10-24-14(4)8-17-18(23(17,5)6)16(20(24)28)9-15(11-26)19(27)25(21,24)30/h7,9-10,14,16-19,21,26-27,30H,8,11H2,1-6H3/b12-7-/t14-,16-,17-,18+,19-,21+,24+,25+/m1/s1

> <INCHI_KEY>
VDJHFHXMUKFKET-UXMMOKKRSA-N

> <FORMULA>
C25H34O6

> <MOLECULAR_WEIGHT>
430.541

> <EXACT_MASS>
430.235538815

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.139959148146986

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,4S,5S,6R,9R,10R,12R,14R)-5,6-dihydroxy-7-(hydroxymethyl)-3,11,11,14-tetramethyl-15-oxotetracyclo[7.5.1.0^{1,5}.0^{10,12}]pentadeca-2,7-dien-4-yl (2Z)-2-methylbut-2-enoate

> <ALOGPS_LOGP>
2.49

> <JCHEM_LOGP>
2.505605261

> <ALOGPS_LOGS>
-3.19

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.01529338308331

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.133651514635662

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7637287828251944

> <JCHEM_POLAR_SURFACE_AREA>
104.06000000000002

> <JCHEM_REFRACTIVITY>
117.85669999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.79e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
vilanterol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05013

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Ingenol mebutate

> <SYNONYMS>
3-Angeloylingenol; 3-Ingenyl angelate; Ingenol 3-angelate; Ingenol mebutate; Ingenol mebutato; Ingenoli mebutas; Mébutate d'ingénol; Mebutato de ingenol

> <PRODUCTS>
Picato

> <INTERNATIONAL_BRANDS>
Picato gel

$$$$