466
  Mrv0541 02231214422D          

 46 54  0  0  1  0            999 V2000
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    0.9422    8.6860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537    2.7650    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1537   10.7954    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    1.3061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6444    2.8381    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4066    9.3365    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6444   10.8685    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3520    1.3663    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8992   10.0076    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6528    1.6416    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3520    9.3967    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7627    0.6564    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6528    9.6721    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.7627    8.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854    2.7977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5651    0.8262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9194    2.6673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9854   10.8281    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5651    8.8567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329    3.4642    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252    4.2748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9194   10.6977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1329   11.4946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169    2.0038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5252   12.3053    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8130    1.1567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8169   10.0343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8130    9.1872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308    2.0412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127    4.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4308   10.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1127   13.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2877   13.0198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0544   11.4845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB00466

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12OC(=O)[C@@]34OC3C[C@@](O)(C3[C@@H](C1OC3=O)C(C)=C)[C@@]24C.[H][C@@]12C[C@@]3(O)C4[C@@H](C(OC4=O)[C@@]4([H])OC(=O)[C@]1(O2)[C@@]34C)C(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C15H18O7.C15H16O6/c1-12(2,18)6-7-10(16)20-8(6)9-13(3)14(7,19)4-5-15(13,22-5)11(17)21-9;1-5(2)7-8-11(16)19-9(7)10-13(3)14(8,18)4-6-15(13,21-6)12(17)20-10/h5-9,18-19H,4H2,1-3H3;6-10,18H,1,4H2,2-3H3/t5-,6+,7?,8?,9-,13-,14-,15+;6?,7-,8?,9?,10+,13+,14+,15-/m10/s1

> <INCHI_KEY>
VJKUPQSHOVKBCO-ZTYBEOBUSA-N

> <FORMULA>
C30H34O13

> <MOLECULAR_WEIGHT>
602.5832

> <EXACT_MASS>
602.199941174

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
77

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.637918629449991e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
28.515660740491256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S,8S,13R,14S)-1-hydroxy-14-(2-hydroxypropan-2-yl)-13-methyl-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione; (1R,5S,8S,13R,14R)-1-hydroxy-13-methyl-14-(prop-1-en-2-yl)-4,7,10-trioxapentacyclo[6.4.1.1^{9,12}.0^{3,5}.0^{5,13}]tetradecane-6,11-dione

> <ALOGPS_LOGP>
0.09

> <JCHEM_LOGP>
-1.0787521719999993

> <ALOGPS_LOGS>
-1.10

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
10

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.972423385434366

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.596329249759659

> <JCHEM_PKA_STRONGEST_BASIC>
-2.822292376099419

> <JCHEM_POLAR_SURFACE_AREA>
105.59

> <JCHEM_REFRACTIVITY>
68.2899

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.45e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00466

> <SECONDARY_ACCESSION_NUMBERS>
APRD00269

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Picrotoxin

> <SYNONYMS>
cocculin

$$$$