11687
  -OEChem-08312311473D

 55 58  0     1  0  0  0  0  0999 V2000
   -3.2502    0.0934    1.8427 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2027   -2.1941    0.8536 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2763    2.1836   -0.1210 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3754   -0.1252    1.1494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9623    0.4752   -0.2022 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1605   -0.8208    0.0707 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2558   -0.7857   -0.5166 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0350    0.4119    0.1115 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.3224    0.0640    0.4213 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2155    1.6293    0.4875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5231    0.5110   -0.4025 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1078   -1.9430   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2409    1.7418    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5203   -1.3833   -0.0898 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0055   -2.0974   -0.2496 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1279    0.7933   -1.7136 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1979   -0.8619   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4211   -2.0465   -0.8096 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2763    1.5509    0.4777 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5960    0.9596   -1.8798 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    0.9803    0.0625 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7896    1.4784    0.3467 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4248   -1.0545    0.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2750    0.0845    0.6430 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8167    0.3553   -0.0646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0390   -0.9342    1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939   -0.6601   -1.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0943    0.1960    1.1910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1836    1.4829    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7261    2.5838    0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9879   -2.1515   -1.4303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9105   -2.8713    0.1857 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2438    2.1020   -1.0324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7295    2.5196    0.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0806   -1.4301   -1.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4752   -2.9376   -0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0414   -2.2997    0.8288 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1706    0.8516   -2.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7244    0.0428   -2.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6129    1.7620   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3806   -1.9884   -1.9044 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9260   -2.9909   -0.5716 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0199    1.3895    1.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9559    2.5707    0.2332 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6185    0.8950   -2.2699 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9695    0.3437   -2.5322 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2744    1.9992   -2.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1702    1.0181    2.1314 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2454    2.1659    1.0680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1263    1.7634   -0.6548 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8643   -2.0433    0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7129   -2.1471    1.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9010   -0.2070   -0.9962 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0305   -0.2783    0.7991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5686    1.1509   -0.0798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 48  1  0  0  0  0
  2 14  1  0  0  0  0
  2 52  1  0  0  0  0
  3 21  2  0  0  0  0
  4 24  2  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 13  1  0  0  0  0
  8 28  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 13  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 17  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  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 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 18  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 23  2  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 22  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 25  1  0  0  0  0
 22 24  1  0  0  0  0
 22 49  1  0  0  0  0
 22 50  1  0  0  0  0
 23 24  1  0  0  0  0
 23 51  1  0  0  0  0
 25 53  1  0  0  0  0
 25 54  1  0  0  0  0
 25 55  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18000

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H30O4/c1-12(22)21(25)18(24)11-17-15-5-4-13-10-14(23)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,24-25H,4-9,11H2,1-3H3/t15-,16+,17-,18+,19+,20-,21-/m0/s1

> <INCHI_KEY>
CXDWHYOBSJTRJU-SRWWVFQWSA-N

> <FORMULA>
C21H30O4

> <MOLECULAR_WEIGHT>
346.467

> <EXACT_MASS>
346.214409446

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005033342132586409

> <JCHEM_AVERAGE_POLARIZABILITY>
38.85199718391574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,3aS,3bR,9aR,9bS,11aS)-1-acetyl-1,2-dihydroxy-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one

> <JCHEM_LOGP>
2.3262756706666665

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.596370819368017

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.845418109702932

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3218726496348316

> <JCHEM_POLAR_SURFACE_AREA>
74.6

> <JCHEM_REFRACTIVITY>
95.46679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
algestone

> <JCHEM_VEBER_RULE>
0

$$$$