Mrv1718009041818362D          

 30 33  0  0  0  0            999 V2000
    0.3522    0.8344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522    0.0092    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3522   -0.8242    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0669    0.4249    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3604    0.4249    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -1.2398    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7794   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0669    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    0.8365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730    0.0092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0730   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7814    1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3502    1.6617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -1.2398    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0730   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -0.4146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -0.8242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4981   -2.4869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -1.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    1.2501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2108    2.4869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2108   -2.0712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -2.4828    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3604   -0.4146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3522   -1.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  3  2  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  6  3  1  0  0  0  0
  3  7  1  0  0  0  0
  3 30  1  6  0  0  0
  4  8  1  1  0  0  0
  4  9  1  6  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 29  1  1  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  2  0  0  0  0
 11 12  2  0  0  0  0
 16 12  1  0  0  0  0
 13 17  1  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  1  0  0  0
 16 20  1  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 24 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB05288

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)COC(C)=O)[C@@]1(C)CC=C1[C@@]2([H])CCC2=CC(=O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C23H30O5/c1-14(24)28-13-20(26)23(27)11-8-19-17-5-4-15-12-16(25)6-9-21(15,2)18(17)7-10-22(19,23)3/h7,12,17,19,27H,4-6,8-11,13H2,1-3H3/t17-,19+,21+,22+,23+/m1/s1

> <INCHI_KEY>
YUWPMEXLKGOSBF-GACAOOTBSA-N

> <FORMULA>
C23H30O5

> <MOLECULAR_WEIGHT>
386.4813

> <EXACT_MASS>
386.20932407

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_POLARIZABILITY>
42.63522878558852

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aS,11aS)-1-hydroxy-9a,11a-dimethyl-7-oxo-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
2.6194771606666674

> <ALOGPS_LOGS>
-4.53

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.24290576348689

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.609193585390873

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8443547363191906

> <JCHEM_POLAR_SURFACE_AREA>
80.67

> <JCHEM_REFRACTIVITY>
105.80899999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
anecortave

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05288

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Anecortave acetate

> <SYNONYMS>
Anecortave acetate

$$$$