Mrv0541 02231217582D          

 42 45  0  0  1  0            999 V2000
   17.1582    4.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6718    0.6788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.9622    1.9191    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.1212    3.1971    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    1.9596    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.6922    2.3721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.4068    3.6096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    2.1206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6922    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.4200    1.1002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9019    3.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.3833    2.7846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1212    4.0221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9414    1.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6791    0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9348    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1768    2.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1631    0.6410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3948    1.9837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3879    1.0886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9589    1.0941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2429    0.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5300    1.0996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8139    0.6899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1010    1.1051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3850    0.6953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6721    1.1106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9560    0.7009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8046   -1.3534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0885   -1.7631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8078   -0.5284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0853   -2.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5238   -0.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2431    1.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3693   -2.9979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5270    0.7064    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3661   -3.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -4.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1910    1.7157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.9808    1.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2638    2.7021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 40  1  6  0  0  0
  5  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  1  0  0  0
  6  7  1  0  0  0  0
  6 11  1  0  0  0  0
  6 41  1  1  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 42  1  6  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 35  1  0  0  0  0
 30 31  1  0  0  0  0
 30 32  1  0  0  0  0
 31 33  1  0  0  0  0
 32 34  1  0  0  0  0
 33 36  1  0  0  0  0
 34 37  1  0  0  0  0
 35 37  2  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04870

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CCC(=O)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC(=O)CCCCCCC\C=C/CCCCCCCC)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C36H54O3/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-35(38)39-29-20-22-30-28(27-29)19-21-32-31(30)25-26-36(2)33(32)23-24-34(36)37/h10-11,20,22,27,31-33H,3-9,12-19,21,23-26H2,1-2H3/b11-10-/t31-,32-,33+,36+/m1/s1

> <INCHI_KEY>
IMIPDPVHGGHVNH-YWVHRCQQSA-N

> <FORMULA>
C36H54O3

> <MOLECULAR_WEIGHT>
534.8122

> <EXACT_MASS>
534.407295594

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
93

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
67.61097720015215

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3aS,3bR,9bS,11aS)-11a-methyl-1-oxo-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl (9Z)-octadec-9-enoate

> <ALOGPS_LOGP>
9.64

> <JCHEM_LOGP>
11.226999495333333

> <ALOGPS_LOGS>
-8.04

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-7.002223161689326

> <JCHEM_POLAR_SURFACE_AREA>
43.370000000000005

> <JCHEM_REFRACTIVITY>
162.9924

> <JCHEM_ROTATABLE_BOND_COUNT>
17

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.87e-06 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04870

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Oleoyl-estrone

> <SYNONYMS>
Estrone 3-oleate; Estrone monooleate; Estrone oleic acid ester; OE; Oleoyl estrone; Oleoylestrone

$$$$