LN1
  Mrv0541 02241213522D          

 35 37  0  0  0  0            999 V2000
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   -0.4271   -0.6614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0851   -1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0691   -1.9840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8487   -2.2540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1696   -3.0140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9883   -3.1161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4860   -2.4581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1651   -1.6981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3464   -1.5961    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8745   -0.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1445   -0.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6044    0.4838    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8745    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6846    1.4193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3344    1.8870    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7943    0.3279    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6384    1.1380    0.0000 S   0  0  2  0  0  0  0  0  0  0  0  0
    0.1412    1.4081    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8255    1.9415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.0158    0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5559    0.7956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3661    0.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6361   -0.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9061    1.2634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7163    1.1075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2564    1.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9863    0.3279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3365    0.7956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1467    0.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0665    1.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6066    2.1988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1778    0.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  3  2  1  0  0  0  0
  3  4  1  0  0  0  0
  5  4  2  0  0  0  0
  5  6  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
  9 10  1  0  0  0  0
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 12 11  1  0  0  0  0
 13 12  1  1  0  0  0
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 17 21  1  6  0  0  0
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 17 22  1  1  0  0  0
 22 23  1  0  0  0  0
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 31 30  1  0  0  0  0
 32 31  1  0  0  0  0
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 34 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08116

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](NC1=C(C=O)C=C2C=CC=CN12)(C(O)=O)[C@](C)(COC(=O)CC1=CC(O)=C(O)C=C1)[S@](O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H22N2O9S/c1-22(34(31)32,12-33-18(28)9-13-5-6-16(26)17(27)8-13)19(21(29)30)23-20-14(11-25)10-15-4-2-3-7-24(15)20/h2-8,10-11,19,23,26-27H,9,12H2,1H3,(H,29,30)(H,31,32)/t19-,22-/m0/s1

> <INCHI_KEY>
DEOZLEGRVHDNKC-UGKGYDQZSA-N

> <FORMULA>
C22H22N2O9S

> <MOLECULAR_WEIGHT>
490.483

> <EXACT_MASS>
490.104601002

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.0050629793015435

> <JCHEM_AVERAGE_POLARIZABILITY>
46.599366385272944

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3R)-4-{[2-(3,4-dihydroxyphenyl)acetyl]oxy}-2-[(2-formylindolizin-3-yl)amino]-3-methyl-3-[(S)-sulfino]butanoic acid

> <ALOGPS_LOGP>
2.77

> <JCHEM_LOGP>
2.0821999999999994

> <ALOGPS_LOGS>
-2.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
3.5049050409614027

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9840204657855582

> <JCHEM_PKA_STRONGEST_BASIC>
-6.011384161232806

> <JCHEM_POLAR_SURFACE_AREA>
174.87

> <JCHEM_REFRACTIVITY>
121.92859999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
11

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.71e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08116

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3R)-4-{[(3,4-dihydroxyphenyl)acetyl]oxy}-N-(2-formylindolizin-3-yl)-3-sulfino-D-valine

$$$$