69249407
  -OEChem-10051722063D

 50 53  0     1  0  0  0  0  0999 V2000
    5.1863   -0.8034   -0.2298 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3966    1.9093    0.3887 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6516   -0.5157    0.7751 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7313   -0.4930   -0.2277 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8939    0.7317    0.2010 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4837    0.7282   -0.3982 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2632   -0.5549    0.0666 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.1051   -0.1427    0.4238 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0152   -1.7524    0.2868 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8106    1.9128   -0.0997 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5622   -1.8362   -0.2157 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2292    1.3859    0.1871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6994   -0.6200   -0.5407 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3159    1.9696    0.0130 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9070   -0.6165   -1.7698 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7060    1.9466   -0.6125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4663    0.6780   -0.2921 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2339   -0.4645    1.9179 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4517   -1.8510    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9377   -1.7977   -0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7428    0.7214    0.1360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -0.5356    0.2791 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7636    0.7113    1.2938 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5493    0.7297   -1.4931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3708   -0.4899    1.1608 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5617   -2.6550   -0.0114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9827   -1.7567    1.3828 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5773    2.7800    0.5267 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7268    2.2299   -1.1452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5474   -2.0576   -1.2889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0965   -2.6962    0.2791 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8896    1.6148   -0.6578 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6522    1.8963    1.0601 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6091   -0.7316   -1.6307 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2004    2.8795   -0.3142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3995    2.0245    1.1060 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4447    0.2349   -2.1989 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9574   -0.6910   -2.3052 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4789   -1.5181   -2.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6123    2.0221   -1.7037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2450    2.8435   -0.2877 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2039   -0.1268    2.3024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4538    0.0040    2.5240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2080   -1.5468    2.0867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3071   -1.9245    1.0888 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0432   -2.7676   -0.4379 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0175   -0.4445    0.1252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4327   -2.6586    0.1709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1359   -1.8233   -1.3683 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3078    1.6921    0.6513 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 47  1  0  0  0  0
  2 21  1  0  0  0  0
  2 50  1  0  0  0  0
  3 22  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
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  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
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  7 13  1  0  0  0  0
  7 25  1  0  0  0  0
  8 12  1  0  0  0  0
  8 18  1  0  0  0  0
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  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
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 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01540

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12CC[C@](C)(O)[C@@]1(C)CC[C@]1([H])[C@@]3([H])CCC(=O)C(O)=C3CC[C@@]21[H]

> <INCHI_IDENTIFIER>
InChI=1S/C19H28O3/c1-18-9-7-12-11-5-6-16(20)17(21)14(11)4-3-13(12)15(18)8-10-19(18,2)22/h11-13,15,21-22H,3-10H2,1-2H3/t11-,12-,13-,15+,18+,19+/m1/s1

> <INCHI_KEY>
CLNUZOCYKSHICX-FAHHUNKHSA-N

> <FORMULA>
C19H28O3

> <MOLECULAR_WEIGHT>
304.43

> <EXACT_MASS>
304.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
35.021983448173685

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-14,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.46

> <JCHEM_LOGP>
2.8272951646666664

> <ALOGPS_LOGS>
-3.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.329640933545132

> <JCHEM_PKA_STRONGEST_BASIC>
-0.5280911456575724

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
86.56029999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14S,15S)-6,14-dihydroxy-14,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$