91438
  -OEChem-09011817353D

 57 60  0     1  0  0  0  0  0999 V2000
    2.3842    0.9501    1.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6908   -2.1032   -1.1603 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4707    1.8203   -0.4396 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4490   -0.6829    0.1750 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6502   -1.4334    1.5255 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1997   -2.9788    0.1115 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1445    0.6980   -0.2378 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0070    1.6061    0.2907 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3531    1.3059   -0.3576 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.7448   -0.1783   -0.0568 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.3453    1.3234    0.5163 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5830    3.0135    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7953   -0.7490    0.1255 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0876    2.8443    0.4464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568   -0.5614   -0.6265 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4342    2.2732    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5684   -1.1019   -0.4575 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3530    0.8003   -1.7743 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8043    1.9359   -0.4299 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1562    0.4981   -0.1396 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7006    0.9611   -0.0132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1892   -0.5912   -2.1714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5606   -1.9500   -0.1469 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2697    0.2119    0.5536 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0576   -0.5100    0.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6669   -2.2392    0.5456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6154   -1.1759    0.9201 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8977   -1.9788    0.2107 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3854   -2.0080    0.3900 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1136    1.4259    1.3716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2681    1.4495   -1.4405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8070   -0.2868    1.0389 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1208    3.7129    0.8585 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4314    3.4133   -0.8547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7413   -0.9083    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5259   -1.4564   -0.2772 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6446    3.3473   -0.3517 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    3.3468    1.3872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1798    3.3026   -0.1313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4799    2.2434    1.2436 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6148    1.8134   -2.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1560    0.1387   -2.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4625    0.5064   -2.3378 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8131    2.1101   -1.5119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5452    2.6238   -0.0044 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8148    0.3345   -2.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -1.4100   -2.5842 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2130   -0.7343   -2.5410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9183   -2.7872   -0.4070 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0598    1.4881    2.3376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9498    0.9879    0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7428   -0.9594   -0.9373 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5519   -1.0002    0.8458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8985   -3.2566    0.8387 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6535   -1.5276    1.3342 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8692   -1.5036   -0.4500 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7275   -3.0466    0.4175 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 50  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 25  1  0  0  0  0
  4 28  1  0  0  0  0
  5 27  2  0  0  0  0
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  7  8  1  0  0  0  0
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  8 30  1  0  0  0  0
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 29 57  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14646

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C23H28O6/c1-13(24)29-12-19(27)23(28)9-7-17-16-5-4-14-10-15(25)6-8-21(14,2)20(16)18(26)11-22(17,23)3/h6,8,10,16-17,20,28H,4-5,7,9,11-12H2,1-3H3/t16-,17-,20+,21-,22-,23-/m0/s1

> <INCHI_KEY>
MOVRKLZUVNCBIP-RFZYENFJSA-N

> <FORMULA>
C23H28O6

> <MOLECULAR_WEIGHT>
400.471

> <EXACT_MASS>
400.188588622

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
42.51130398804335

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(1R,3aS,3bS,9aR,9bS,11aS)-1-hydroxy-9a,11a-dimethyl-7,10-dioxo-1H,2H,3H,3aH,3bH,4H,5H,7H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-1-yl]-2-oxoethyl acetate

> <ALOGPS_LOGP>
2.25

> <JCHEM_LOGP>
2.099629588333332

> <ALOGPS_LOGS>
-4.23

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.241911625176424

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.603615080511787

> <JCHEM_PKA_STRONGEST_BASIC>
-3.8467965598572187

> <JCHEM_POLAR_SURFACE_AREA>
97.74000000000001

> <JCHEM_REFRACTIVITY>
106.71959999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
cortancyl

> <JCHEM_VEBER_RULE>
0

$$$$