101913093
  -OEChem-10241918173D

 53 56  0     1  0  0  0  0  0999 V2000
    3.2608    0.0754   -1.9693 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2627    2.3567    1.2115 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -2.4825    1.5161 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2004   -0.4414    0.8023 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1920    1.9261    0.0087 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1123    0.8925   -1.4459 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0047   -0.0346    0.1317 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0334   -1.0819   -0.4670 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3632   -1.0506    0.1757 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9917    0.3659   -0.0310 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.2989   -0.4149   -0.6321 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8286   -2.3841   -0.4026 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4201    1.3531   -0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2893   -1.9585   -0.6474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4461    0.4787    0.5500 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2682   -2.1405   -0.4220 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190    1.4395    0.4428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2134   -0.1961    1.6643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6851   -2.0923    0.1471 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.2692   -0.7045    0.0082 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5594    0.1584   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726    0.4520    2.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0690    1.8077    0.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4359   -0.5563   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9896    1.5053   -0.6002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2295    1.9533   -0.5135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0187    0.7738   -0.9042 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8919   -0.8589   -1.5373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2609   -1.2554    1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0716    0.5349   -1.1177 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4953   -3.1029   -1.1583 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7306   -2.8662    0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3379    1.5668   -1.2214 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0371    2.1389    0.2977 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9197   -2.4052    0.1290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6327   -2.3543   -1.6102 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335   -3.1255   -0.2143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3098   -2.0269   -1.5132 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6281   -1.1723    1.9336 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2846   -0.0761    2.2300 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9026    0.5677    2.0427 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2966   -2.8302   -0.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8492   -0.3421    2.5157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4927    0.2999    2.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1183    1.3912    2.5348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5510    2.7228    0.4077 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9596   -0.3684   -2.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9892   -1.4087   -1.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2189    2.2502   -0.3940 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1807    1.4408   -1.6740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2922   -3.3702    1.5699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6214    2.9343   -0.7554 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4087    2.8016   -0.3548 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
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 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>
DBMET02864

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RBABUXAIODUPQG-WTCKOWDJSA-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-WTCKOWDJSA-N

> <FORMULA>
C21H26O6

> <MOLECULAR_WEIGHT>
374.433

> <EXACT_MASS>
374.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
38.925309878605546

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5R,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

$$$$