Mrv0541 02231216122D          

 52 56  0  0  1  0            999 V2000
    4.0654   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6084   -1.3784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3420   -2.1593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4178   -1.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9608   -1.8398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6944   -2.6207    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7702   -1.6801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0366   -0.8993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.4936   -0.2782    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.6842   -0.4379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1412    0.1832    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.3318    0.0235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7888    0.6446    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5217   -0.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9702    0.4845    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7817   -0.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9499   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3468    0.0605    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8864    0.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3575    1.1189    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.6973    1.9012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5166    2.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0552    1.4254    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.8646    1.5851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4076    0.9640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7332    2.3996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9622    2.6930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3729    2.9206    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4663    2.1494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2560    1.9105    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    2.9098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    1.4560    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3460    2.2616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9271    0.8174    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1083    0.9184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7600    0.5026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5694    0.6623    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8358    1.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2928    2.0642    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5591    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1124    0.0412    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.9218    0.2009    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4648   -0.4202    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.8437   -0.9632    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0859    0.1228    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0078   -1.0413    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8460   -0.7396    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.3890   -1.3607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -2.1415    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3418   -1.8752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9034   -2.4079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8562   -2.9224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  8  7  1  1  0  0  0
  8  9  1  0  0  0  0
  9 10  1  1  0  0  0
 11 10  1  6  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  1  0  0  0
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 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  6  0  0  0
 20 19  1  6  0  0  0
 15 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 13 23  1  0  0  0  0
 23 24  1  1  0  0  0
 24 25  1  0  0  0  0
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 24 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
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 29 30  1  0  0  0  0
 29 31  2  0  0  0  0
 20 32  1  0  0  0  0
 32 33  1  6  0  0  0
 32 34  1  0  0  0  0
 18 34  1  0  0  0  0
 34 35  2  0  0  0  0
  9 36  1  0  0  0  0
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 42 43  1  0  0  0  0
 43 44  1  0  0  0  0
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 43 46  2  0  0  0  0
 41 47  1  0  0  0  0
  8 47  1  0  0  0  0
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 49 50  1  0  0  0  0
 49 51  2  0  0  0  0
 49 52  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02426

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CC(=O)O[C@H]1[C@@H](O[C@@H]2C[C@]3(C)[C@H]4CC[C@@H]5C[C@@]4(CC[C@H]3C(C2)(C(O)=O)C(O)=O)[C@@H](O)C5=C)O[C@@H](COO)[C@H](OS(O)(=O)=O)[C@@H]1OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C31H46O19S2/c1-14(2)9-21(32)48-24-23(50-52(42,43)44)22(49-51(39,40)41)18(13-45-38)47-26(24)46-17-11-29(4)19-6-5-16-10-30(19,25(33)15(16)3)8-7-20(29)31(12-17,27(34)35)28(36)37/h14,16-20,22-26,33,38H,3,5-13H2,1-2,4H3,(H,34,35)(H,36,37)(H,39,40,41)(H,42,43,44)/t16-,17-,18+,19-,20-,22+,23+,24-,25+,26+,29-,30-/m1/s1

> <INCHI_KEY>
CYBVQIBJEFQVPD-GWDNDVLHSA-N

> <FORMULA>
C31H46O19S2

> <MOLECULAR_WEIGHT>
786.816

> <EXACT_MASS>
786.20747067

> <JCHEM_ACCEPTOR_COUNT>
16

> <JCHEM_ATOM_COUNT>
98

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.9638017507701813

> <JCHEM_AVERAGE_POLARIZABILITY>
75.05190451131034

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,7R,9R,10R,13R,15S)-7-{[(2S,3R,4R,5S,6S)-6-(hydroperoxymethyl)-3-[(3-methylbutanoyl)oxy]-4,5-bis(sulfooxy)oxan-2-yl]oxy}-15-hydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.0^{1,10}.0^{4,9}]hexadecane-5,5-dicarboxylic acid

> <ALOGPS_LOGP>
-0.38

> <JCHEM_LOGP>
-1.5456240552775151

> <ALOGPS_LOGS>
-2.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
-1.6979190447983465

> <JCHEM_PKA_STRONGEST_ACIDIC>
-2.3183782268203377

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6892590738477069

> <JCHEM_POLAR_SURFACE_AREA>
296.24999999999994

> <JCHEM_REFRACTIVITY>
168.78690000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02426

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01071

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Carboxyatractyloside

$$$$