RO4
  Mrv0541 02241214072D          

 31 30  0  0  0  0            999 V2000
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   -1.5815   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    0.9774    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4198    0.1524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -1.0851    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4394   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2764   -0.2601    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.1524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7249    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5815   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5619    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7053   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    0.1524    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1526   -0.2601    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9908    0.1524    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    0.5619   -1.4976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1343   -0.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.8487    0.1524    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8670    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.9908    0.9774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2960   -0.4315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 10  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 13  2  0  0  0  0
  5 13  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
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  9 11  1  0  0  0  0
 15  9  1  6  0  0  0
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 16 31  1  6  0  0  0
 17 21  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 22  1  0  0  0  0
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 20 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08482

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](C)(NC(=O)[C@]([H])(CC(C)C)NC(=O)[C@]([H])(CC(C)C)CC(=O)NO)C(=O)OCC

> <INCHI_IDENTIFIER>
InChI=1S/C19H35N3O6/c1-7-28-19(26)13(6)20-18(25)15(9-12(4)5)21-17(24)14(8-11(2)3)10-16(23)22-27/h11-15,27H,7-10H2,1-6H3,(H,20,25)(H,21,24)(H,22,23)/t13-,14+,15-/m0/s1

> <INCHI_KEY>
XKRONJXEXGFBRZ-ZNMIVQPWSA-N

> <FORMULA>
C19H35N3O6

> <MOLECULAR_WEIGHT>
401.4977

> <EXACT_MASS>
401.252585867

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012458537866329753

> <JCHEM_AVERAGE_POLARIZABILITY>
43.30835424368661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl (2S)-2-[(2S)-2-[(2R)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)propanamido]-4-methylpentanamido]propanoate

> <ALOGPS_LOGP>
1.14

> <JCHEM_LOGP>
1.194309568666667

> <ALOGPS_LOGS>
-3.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.352747435701112

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.899256415944112

> <JCHEM_PKA_STRONGEST_BASIC>
-0.899651906186721

> <JCHEM_POLAR_SURFACE_AREA>
133.83

> <JCHEM_REFRACTIVITY>
103.23500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
13

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.02e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08482

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
[[1-[N-HYDROXY-ACETAMIDYL]-3-METHYL-BUTYL]-CARBONYL-LEUCINYL]-ALANINE ETHYL ESTER

$$$$