101913096
  -OEChem-10241918163D

 53 56  0     1  0  0  0  0  0999 V2000
    3.2241   -0.1732   -1.9599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1770    2.4986    1.0501 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4899   -3.0485    0.1031 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2394   -0.4070    0.7960 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2381    1.8394   -0.2879 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0063    0.9002   -1.5098 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0307   -0.0251    0.1748 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0285   -1.1182   -0.2740 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3483   -0.9889    0.3974 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9633    0.4019    0.0388 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2961   -0.5106   -0.5776 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8076   -2.4170   -0.0827 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4557    1.3323   -0.2437 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2653   -2.0460   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4078    0.5997    0.6213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2824   -2.1279   -0.0287 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0718    1.5040    0.3720 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2840   -0.0163    1.7095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6793   -1.9710    0.5684 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2563   -0.6162    0.1960 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5809    0.1027   -0.1093 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4219    0.6942    2.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0062    1.8996    0.0975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4068   -0.4999   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0125    1.3728   -0.8108 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1475    2.0086   -0.5884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    0.8118   -0.9078 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8595   -1.0166   -1.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2191   -1.0626    1.4830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0584    0.4477   -1.0589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4416   -3.2126   -0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7340   -2.7813    0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3470    1.4276   -1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0940    2.1536    0.0982 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9144   -2.4132    0.3839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5722   -2.5531   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8695   -3.0956    0.2826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3507   -2.1773   -1.1243 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6943   -0.9624    2.0755 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    0.1818    2.2845 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9943    0.7740    1.9789 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6394   -2.0604    1.6594 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8986   -0.1386    2.6434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4500    0.6913    2.5492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9544    1.6148    2.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4840    2.8271    0.3169 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9013   -0.6831   -2.4368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9945   -1.3614   -0.7881 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2581    2.1488   -0.6681 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1702    1.1847   -1.8755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0749   -3.8774    0.3972 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5199    2.9726   -0.9150 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4552    2.6650   -0.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 47  1  0  0  0  0
  2 17  2  0  0  0  0
  3 19  1  0  0  0  0
  3 51  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  1  0  0  0  0
  5 53  1  0  0  0  0
  6 27  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 18  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 16  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 30  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 20  1  0  0  0  0
 19 42  1  0  0  0  0
 20 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 26  2  0  0  0  0
 23 46  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 27  1  0  0  0  0
 26 52  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02863

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RBABUXAIODUPQG-ZPSUVKRCSA-N/SDF?record_type=3d

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])C[C@H](O)C2=CC(=O)C=C[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H26O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15,18,22,24,27H,4,6,8-10H2,1-2H3/t12-,13-,15-,18+,19-,20-,21-/m0/s1

> <INCHI_KEY>
RBABUXAIODUPQG-ZPSUVKRCSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.988077644840565

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5S,9aR,9bS,11aS)-1,5-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-7,10-dione

> <ALOGPS_LOGP>
1.08

> <JCHEM_LOGP>
0.4276931109999989

> <ALOGPS_LOGS>
-2.68

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.822183063336185

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.572841634261632

> <JCHEM_PKA_STRONGEST_BASIC>
-3.003000866756218

> <JCHEM_POLAR_SURFACE_AREA>
111.89999999999999

> <JCHEM_REFRACTIVITY>
99.08359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.81e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3aS,3bS,9aR,9bS,10S,11aS)-1,10-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-2H,3H,3aH,3bH,9bH,10H,11H-cyclopenta[a]phenanthren-7-one

> <JCHEM_VEBER_RULE>
0

$$$$