PRB
  Mrv0541 02231217382D          

 34 37  0  0  0  0            999 V2000
    1.5670    0.5942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3423    0.3124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3139   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9643   -1.0197    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5210   -0.7399    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0974   -1.3302    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2743   -1.5272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5050   -1.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2076   -1.4094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3269   -0.5931    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2369    0.0092    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7542    0.6519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0594   -0.0562    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0027    0.7986    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.8062    0.9858    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.0458    1.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3700    0.3836    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1304   -0.4059    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9339   -0.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7180    0.0378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4431   -0.8678    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5612    1.4008    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0261    0.7741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4396   -2.6475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3053   -3.0021    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9723    0.9474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7851    1.7509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3873    2.3148    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1083    2.2227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7567   -0.9883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8242    0.4783    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5770    0.8686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4071    1.4121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2629   -0.9746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 13  1  0  0  0  0
  2  3  1  0  0  0  0
  2 23  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  5  6  1  6  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 18  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  1  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 13 31  1  1  0  0  0
 14 15  1  0  0  0  0
 14 22  1  1  0  0  0
 14 32  1  6  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 15 33  1  1  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 26  1  1  0  0  0
 18 19  1  0  0  0  0
 18 34  1  1  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04376

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12[C@]3([H])C=C(CO)C[C@]4(O)C(=O)C(C)=C[C@@]4([H])[C@@]3(O)[C@]([H])(C)[C@@]([H])(O)[C@@]1(OC(C)=O)C2(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H30O7/c1-10-6-15-20(27,17(10)25)8-13(9-23)7-14-16-19(4,5)22(16,29-12(3)24)18(26)11(2)21(14,15)28/h6-7,11,14-16,18,23,26-28H,8-9H2,1-5H3/t11-,14+,15-,16-,18-,20-,21-,22-/m1/s1

> <INCHI_KEY>
SDSVJYOOAPRSDA-RPCQODIISA-N

> <FORMULA>
C22H30O7

> <MOLECULAR_WEIGHT>
406.4694

> <EXACT_MASS>
406.199153314

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.329476525105418e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
43.10427211671025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2S,6R,10S,11R,13S,14R,15R)-1,6,14-trihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-oxotetracyclo[8.5.0.0^{2,6}.0^{11,13}]pentadeca-3,8-dien-13-yl acetate

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
-0.3397573340000003

> <ALOGPS_LOGS>
-2.45

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.507530535424806

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.53587869153182

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7316135453168844

> <JCHEM_POLAR_SURFACE_AREA>
124.29000000000002

> <JCHEM_REFRACTIVITY>
104.92889999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04376

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02656

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
13-Acetylphorbol

$$$$