11723045
  -OEChem-02242012433D

 47 50  0     1  0  0  0  0  0999 V2000
    4.3901    1.1489    1.0748 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6800   -1.7290   -0.3461 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5059    0.0495    0.1070 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144    0.5932    0.6138 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3946   -0.6375   -0.0918 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1056   -0.7742    0.1783 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.5201    0.3876    0.2497 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.8328    0.4925   -0.3664 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3240   -1.7939    0.2862 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3253    1.8551    0.0622 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7057   -1.1379    0.5011 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2083    1.7920    0.2079 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7093   -2.0154   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8314    0.5827    2.1599 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3462    0.3756   -0.2024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1650   -2.1735   -0.0545 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9606   -0.8918   -0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8239    0.7471   -1.1513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    1.5130   -0.2400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3588   -0.9854    0.0166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5609    1.4051   -0.1334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    0.1566   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0705    1.0395   -2.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4972   -0.5129   -1.1816 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2768   -0.8619    1.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6680    0.5270   -1.4547 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9905   -2.2669    1.2171 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3410   -2.5647   -0.4916 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5419    1.9855   -1.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7062    2.7522    0.5651 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0410   -1.3142    1.5304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4943    1.9106    1.2596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6128    2.6674   -0.3138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1594   -2.9216   -0.2057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6486   -1.9271   -1.5755 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3085    1.4624    2.6074 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7832    0.6035    2.4679 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2755   -0.2994    2.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1952   -2.5519    0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6383   -2.9271   -0.6955 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2963    0.8228    0.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7056   -2.6797   -0.1435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7546    2.5078   -0.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8287   -1.9616    0.1183 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1659    2.3076   -0.1604 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    1.2986   -3.2987 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8963    0.9399    0.0758 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 41  1  0  0  0  0
  2 11  1  0  0  0  0
  2 42  1  0  0  0  0
  3 22  1  0  0  0  0
  3 47  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 25  1  0  0  0  0
  7 11  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  3  0  0  0  0
 19 21  2  0  0  0  0
 19 43  1  0  0  0  0
 20 22  2  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 23 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03031

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H][C@@]12C[C@@H](O)[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O3/c1-3-20(23)18(22)11-17-16-6-4-12-10-13(21)5-7-14(12)15(16)8-9-19(17,20)2/h1,5,7,10,15-18,21-23H,4,6,8-9,11H2,2H3/t15-,16-,17+,18-,19+,20+/m1/s1

> <INCHI_KEY>
VSODIPLKPBLGCC-NADOGSGZSA-N

> <FORMULA>
C20H24O3

> <MOLECULAR_WEIGHT>
312.409

> <EXACT_MASS>
312.172544633

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00049015557871862

> <JCHEM_AVERAGE_POLARIZABILITY>
35.45418242086577

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,2R,3aS,3bR,9bS,11aS)-1-ethynyl-11a-methyl-1H,2H,3H,3aH,3bH,4H,5H,9bH,10H,11H,11aH-cyclopenta[a]phenanthrene-1,2,7-triol

> <ALOGPS_LOGP>
2.50

> <JCHEM_LOGP>
2.822449481000001

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.021490139116898

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.318180362728839

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3922444376692407

> <JCHEM_POLAR_SURFACE_AREA>
60.69

> <JCHEM_REFRACTIVITY>
88.73599999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.60e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[(1R,3aS,3bR,9bS,11aS)-1-ethynyl-1-hydroxy-11a-methyl-2H,3H,3aH,3bH,4H,5H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

$$$$