Mrv1909 02242016172D          

 37 41  0  0  0  0            999 V2000
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    6.6123    0.5270    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.6123   -0.2979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8977   -0.7104    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.3929    0.7784    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8977    0.9395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3929   -0.5493    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832    0.5270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743    0.1145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9108   -1.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6123    1.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4325   -0.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1701   -2.0052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4259   -1.5755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    0.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6677   -0.2507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6541   -2.0290    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8857   -0.6863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8787   -1.5815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8784    1.0614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8765    0.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1832   -0.2979    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.1767   -1.1228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6995   -1.1182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3801   -0.7089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -0.3108    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3801   -1.5051    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011   -1.5051    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6907   -1.9033    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0011   -0.7089    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0697   -1.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -1.9033    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6906   -2.6995    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6884   -0.3108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0011    0.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3802    0.8835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
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  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
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  4 21  1  1  0  0  0
  5  9  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
 10 13  1  0  0  0  0
 12 14  2  0  0  0  0
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 13 14  1  0  0  0  0
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  4 22  1  0  0  0  0
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 22 23  1  6  0  0  0
  3 24  1  6  0  0  0
 25 26  1  0  0  0  0
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 25 27  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 33  1  6  0  0  0
 30 28  1  0  0  0  0
 26 30  1  0  0  0  0
 30 34  1  6  0  0  0
 36 35  1  0  0  0  0
 36 37  2  0  0  0  0
 31 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03018

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@](O)(C#C)[C@@]1(C)CC[C@]1([H])C3=C(CC[C@@]21[H])C=C(OC1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O)C=C3

> <INCHI_IDENTIFIER>
InChI=1S/C26H32O8/c1-3-26(32)11-9-18-17-6-4-13-12-14(5-7-15(13)16(17)8-10-25(18,26)2)33-24-21(29)19(27)20(28)22(34-24)23(30)31/h1,5,7,12,16-22,24,27-29,32H,4,6,8-11H2,2H3,(H,30,31)/t16-,17-,18+,19+,20+,21-,22+,24?,25+,26+/m1/s1

> <INCHI_KEY>
DYBBEZHAELJFKW-RYOJVZDYSA-N

> <FORMULA>
C26H32O8

> <MOLECULAR_WEIGHT>
472.534

> <EXACT_MASS>
472.20971799

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
66

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.021301739004618576

> <JCHEM_AVERAGE_POLARIZABILITY>
50.19911780923178

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.9495595326666666

> <ALOGPS_LOGS>
-4.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.216821230699379

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3003292474844717

> <JCHEM_PKA_STRONGEST_BASIC>
-1.6628733311921795

> <JCHEM_POLAR_SURFACE_AREA>
136.68

> <JCHEM_REFRACTIVITY>
119.38629999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.73e-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

> <DRUGBANK_ID>
DBMET03018

> <NAME>
Ethinylestradiol-glucuronide

$$$$