5857
  -OEChem-10051722473D

 49 52  0     1  0  0  0  0  0999 V2000
   -4.3951    0.6611   -0.7757 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1718   -0.7871    0.1757 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9657    0.2742   -0.6188 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.2558   -0.9741   -0.3452 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.0180    0.3914   -0.2409 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2393    1.6237   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3647    0.1447    0.0563 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.1076   -1.9931    0.1950 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2331    1.5400   -0.9177 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4609    0.2168   -0.7960 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5264   -1.3885    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0039   -2.0870    0.4135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0936   -0.0491   -2.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1325   -0.8803    0.0151 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4532   -2.2197   -0.0581 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3188    1.4973   -0.8395 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9306    1.8292    0.5163 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4498    0.8157    1.3686 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2026   -0.6631    0.7986 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8241    0.6863    0.9974 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5194    1.3616    2.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0768   -0.4528    1.2210 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2236   -1.2790   -1.3986 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898    0.6501    0.8267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2430    1.9588    0.5705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7534    2.4025   -1.0492 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9283   -2.6314    1.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9824   -2.6135   -0.6996 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2923    1.4395   -2.0073 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    2.5017   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3788   -0.1295   -1.8363 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1323   -1.8204   -0.5759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0291   -1.6489    1.1694 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4973   -3.0483    0.2696 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9872   -1.8768    1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1264   -0.1395   -2.6374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6314   -0.9840   -2.3231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6406    0.7465   -2.6564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4811   -2.5845   -1.0920 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9665   -2.9685    0.5563 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7564    2.3537   -1.2207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    1.3434   -1.5570 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1348    2.0162    1.2477 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5208    2.7501    0.4473 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2010    1.5987   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6393   -1.4861    1.3581 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0451    0.8320    2.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7819    0.7100    0.4640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5803    1.8459    3.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 45  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2 22  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4  5  1  0  0  0  0
  4 12  1  0  0  0  0
  4 23  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
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  6  9  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
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 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
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 18 21  3  0  0  0  0
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 20 48  1  0  0  0  0
 21 49  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12474

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[C@]12CC[C@H]3[C@@H](CCC4=CCCC[C@H]34)[C@@H]1CC[C@@]2(O)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C20H28O/c1-3-20(21)13-11-18-17-9-8-14-6-4-5-7-15(14)16(17)10-12-19(18,20)2/h1,6,15-18,21H,4-5,7-13H2,2H3/t15-,16+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
YNVGQYHLRCDXFQ-XGXHKTLJSA-N

> <FORMULA>
C20H28O

> <MOLECULAR_WEIGHT>
284.443

> <EXACT_MASS>
284.214015522

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
34.686786944996015

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.00

> <JCHEM_LOGP>
4.036700516333333

> <ALOGPS_LOGS>
-4.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
17.594932036944744

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6637767270403687

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
86.8064

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

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

> <JCHEM_VEBER_RULE>
1

$$$$