Mrv0541 02231218092D          

 42 43  0  0  0  0            999 V2000
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    3.7935   -2.2923    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7935   -5.5924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4600    2.5472    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    5.4052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3974    4.6907    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -4.3549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.0078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -4.7674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2060    1.7222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.2932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -0.2298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.1173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8798    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -5.4819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520   -4.0529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -5.1799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9205   -2.5944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0955   -1.1653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    2.5472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    4.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 30  1  0  0  0  0
  2 27  1  0  0  0  0
  2 30  1  0  0  0  0
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  3 39  1  0  0  0  0
  4 17  1  0  0  0  0
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  7 42  2  0  0  0  0
  8 12  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 13  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 19 20  1  0  0  0  0
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 41 42  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05399

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC(SC(C)(C)SC2=CC(=C(OC(=O)CCC(O)=O)C(=C2)C(C)(C)C)C(C)(C)C)=CC(=C1O)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C35H52O5S2/c1-31(2,3)23-17-21(18-24(29(23)39)32(4,5)6)41-35(13,14)42-22-19-25(33(7,8)9)30(26(20-22)34(10,11)12)40-28(38)16-15-27(36)37/h17-20,39H,15-16H2,1-14H3,(H,36,37)

> <INCHI_KEY>
RKSMVPNZHBRNNS-UHFFFAOYSA-N

> <FORMULA>
C35H52O5S2

> <MOLECULAR_WEIGHT>
616.914

> <EXACT_MASS>
616.325616154

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
94

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.998114824112604

> <JCHEM_AVERAGE_POLARIZABILITY>
71.2702616983926

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[2,6-di-tert-butyl-4-({2-[(3,5-di-tert-butyl-4-hydroxyphenyl)sulfanyl]propan-2-yl}sulfanyl)phenoxy]-4-oxobutanoic acid

> <ALOGPS_LOGP>
8.18

> <JCHEM_LOGP>
10.305213213333333

> <ALOGPS_LOGS>
-7.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.591940591814476

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.3315483329403595

> <JCHEM_PKA_STRONGEST_BASIC>
-5.084481276417298

> <JCHEM_POLAR_SURFACE_AREA>
83.83000000000001

> <JCHEM_REFRACTIVITY>
179.30380000000008

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.09e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05399

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Succinobucol

> <SYNONYMS>
Succinobucol

$$$$