102210
  -OEChem-10061700173D

 51 54  0     1  0  0  0  0  0999 V2000
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    6.3607    0.3129    0.7643 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0424    0.2987   -0.1967 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1936   -0.9228    0.2287 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2173   -0.9050   -0.3665 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9510    0.3825    0.1094 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.3880   -0.0753    0.4768 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3377    1.5582    0.3335 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1020   -2.1102   -0.0759 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1150    1.6580   -0.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5224   -1.5957    0.2365 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3859    0.4668   -0.4957 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0261   -2.1437    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2264    0.4179   -1.7350 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4178   -2.1069   -0.5827 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1545   -0.8285   -0.2680 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1399    1.6870    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605    0.7128   -0.0269 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6287    1.6436   -0.2236 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4304   -0.8786    0.1471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8949    0.0175   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2241    0.3624    0.2997 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0709   -0.9030    1.3241 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1584   -0.9024   -1.4613 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0575    0.3102    1.2032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3031    1.5535    1.4295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8830    2.4637    0.0442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8545   -2.9833    0.5367 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0270   -2.4117   -1.1270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1245    1.8807   -1.2384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5741    2.5203    0.3319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1625   -1.8510   -0.6137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9174   -2.1070    1.1219 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    0.5978   -1.5835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5177   -3.0560   -0.2939 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1076   -2.2032    1.1319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2762    0.4043   -2.2748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8339   -0.3933   -2.1490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7078    1.3604   -2.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3288   -2.1938   -1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9796   -2.9861   -0.2445 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9970    1.7364    1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7290    2.6127   -0.3464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3035    1.1393    2.0182 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8240    1.7071   -1.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13230

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O3/c1-12(21)20(23)10-8-18-17-5-3-13-11-14(22)4-6-15(13)16(17)7-9-19(18,20)2/h11,15-18,23H,3-10H2,1-2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
GTFUITFQDGVJSK-XGXHKTLJSA-N

> <FORMULA>
C20H28O3

> <MOLECULAR_WEIGHT>
316.441

> <EXACT_MASS>
316.203844762

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
51

> <JCHEM_AVERAGE_POLARIZABILITY>
36.33567098428589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
3.101132157666667

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.60395002524979

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.699646912940363

> <JCHEM_PKA_STRONGEST_BASIC>
-3.804965105725157

> <JCHEM_POLAR_SURFACE_AREA>
54.370000000000005

> <JCHEM_REFRACTIVITY>
89.63019999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.13e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,10R,11S,14R,15S)-14-acetyl-14-hydroxy-15-methyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-6-en-5-one

> <JCHEM_VEBER_RULE>
0

$$$$