Mrv1572004261601332D          

 39 44  0  0  0  0            999 V2000
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   -1.0734   -2.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2746   -3.1205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5558   -1.5175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7949    0.0259    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4077   -2.2476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7038   -1.8227    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5806   -1.6219    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.0814   -1.3421    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0595   -1.6730    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3334   -1.2267    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.4430   -0.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5441   -0.8071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7068   -0.1621    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6857   -0.1667    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2171   -2.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8697   -0.9903    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7725   -1.0385    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.1092   -0.4327    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1007   -0.2805    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.5954   -3.0911    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7297   -2.5257    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3000   -2.2694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2870   -0.3288    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4084   -0.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1630    0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5996    0.4120    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1578   -1.2587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7487   -1.0724    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1626   -0.0705    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4219    0.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7629   -0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7379   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4586   -1.4897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3191   -1.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1997   -0.5256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3885   -2.4295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8998   -1.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5182    0.6411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  6  0  0  0
  7  6  1  0  0  0  0
 10  6  1  0  0  0  0
 11  8  1  0  0  0  0
 12  5  1  0  0  0  0
 13  9  1  0  0  0  0
 16  2  1  0  0  0  0
 16  3  1  0  0  0  0
 16  4  1  0  0  0  0
  7 16  1  1  0  0  0
 17  7  1  0  0  0  0
 17  9  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  1  0  0  0  0
 18 10  1  0  0  0  0
 17 18  1  6  0  0  0
 19  5  1  0  0  0  0
 19 11  1  0  0  0  0
 20 14  1  0  0  0  0
 18 20  1  1  0  0  0
 20 19  1  0  0  0  0
  6 21  1  1  0  0  0
  8 22  1  1  0  0  0
  9 23  1  1  0  0  0
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 25 13  2  0  0  0  0
 26 14  2  0  0  0  0
 19 27  1  1  0  0  0
 28 11  1  0  0  0  0
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 29 10  1  0  0  0  0
 29 14  1  0  0  0  0
 30 13  1  0  0  0  0
 30 15  1  0  0  0  0
 31 15  1  0  0  0  0
 20 31  1  6  0  0  0
  5 32  1  6  0  0  0
  6 33  1  6  0  0  0
  7 34  1  1  0  0  0
  8 35  1  6  0  0  0
  9 36  1  1  0  0  0
 10 37  1  6  0  0  0
 11 38  1  1  0  0  0
 15 39  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM030513

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]1(O)[C@]2([H])OC(=O)[C@]34O[C@@]5([H])OC(=O)[C@@]([H])(O)[C@@]5([C@@]1([H])C(C)(C)C)[C@]23[C@]([H])(O)[C@@]1([H])OC(=O)[C@]([H])(C)[C@@]41O

> <INCHI_IDENTIFIER>
InChI=1S/C20H24O11/c1-5-12(24)28-11-8(22)18-10-6(21)7(16(2,3)4)17(18)9(23)13(25)30-15(17)31-20(18,14(26)29-10)19(5,11)27/h5-11,15,21-23,27H,1-4H3/t5-,6-,7+,8+,9+,10-,11+,15+,17+,18-,19-,20-/m0/s1

> <INCHI_KEY>
AMOGMTLMADGEOQ-SJUOMNAVSA-N

> <FORMULA>
C20H24O11

> <MOLECULAR_WEIGHT>
440.401

> <EXACT_MASS>
440.131861593

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_POLARIZABILITY>
39.964370194273464

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,3S,6S,7R,8R,9S,10R,11S,12S,13R,16R,17S)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadecane-5,15,18-trione

> <ALOGPS_LOGP>
0.24

> <JCHEM_LOGP>
-1.5791624279999996

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.293732972834821

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.70463173471291

> <JCHEM_PKA_STRONGEST_BASIC>
-3.301131039543355

> <JCHEM_POLAR_SURFACE_AREA>
169.04999999999993

> <JCHEM_REFRACTIVITY>
92.6665

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.99e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,3S,6S,7R,8R,9S,10R,11S,12S,13R,16R,17S)-8-tert-butyl-6,9,12,17-tetrahydroxy-16-methyl-2,4,14,19-tetraoxahexacyclo[8.7.2.0¹,¹¹.0³,⁷.0⁷,¹¹.0¹³,¹⁷]nonadecane-5,15,18-trione

> <JCHEM_VEBER_RULE>
0

> <NAME>
Ginkgolide C

> <CAS>
15291-76-6

$$$$