23647357
  -OEChem-10051720573D

 38 38  0     1  0  0  0  0  0999 V2000
   -1.9629   -2.2572   -0.2685 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1562    0.9494    0.1418 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6606   -2.4536   -1.4161 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2197   -0.9529    0.9154 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9165   -1.4026    1.7023 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0714   -1.2156    1.0423 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9219   -0.3382   -0.4788 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2932   -1.1745   -0.8947 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9184   -1.0116    0.4394 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.9524    1.1018   -0.5694 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3616   -0.3217   -0.4215 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1917   -1.4082   -0.9737 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6301    1.9431    0.6848 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2262   -0.3530    0.5307 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4902    1.7990   -1.8562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8800   -1.0137    0.8328 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2362    3.3397    0.6544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3891    1.6739    0.1976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1469    3.0958   -0.2623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7559   -0.7396   -1.7713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975   -0.9759    1.3255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452    1.0020   -0.6265 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7167   -0.9353   -1.2602 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4154    0.4531   -0.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    2.0446    0.8161 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0110    1.4430    1.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    1.1405   -2.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0717    2.7065   -2.0459 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4323    2.0771   -1.8065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    3.2970    0.4736 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0742    3.8388    1.6155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7762    3.9622   -0.1185 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7648    1.6767    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1249    1.1933   -0.4568 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2926   -1.8465    2.4920 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3995    3.5838    0.3719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0711    3.6795   -0.2323 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7536    3.1083   -1.2842 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  1  0  0  0  0
  2 18  1  0  0  0  0
  3 12  2  0  0  0  0
  4 14  2  0  0  0  0
  5 16  1  0  0  0  0
  5 35  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 24  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
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 10 22  1  0  0  0  0
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 11 23  1  0  0  0  0
 13 17  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 15 27  1  0  0  0  0
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 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07160

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/MZJYLQZZISBOTF-JBDRJPRFSA-N/SDF?record_type=3d

> <SMILES>
[H][C@](C)(CC)[C@]([H])(NC(=O)[C@@]1([H])O[C@]1([H])C(=O)OCC)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H19NO6/c1-4-6(3)7(11(15)16)13-10(14)8-9(19-8)12(17)18-5-2/h6-9H,4-5H2,1-3H3,(H,13,14)(H,15,16)/t6-,7-,8-,9-/m0/s1

> <INCHI_KEY>
MZJYLQZZISBOTF-JBDRJPRFSA-N

> <FORMULA>
C12H19NO6

> <MOLECULAR_WEIGHT>
273.2824

> <EXACT_MASS>
273.121237345

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9996432031889889

> <JCHEM_AVERAGE_POLARIZABILITY>
27.567914566537116

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S,3S)-2-{[(2S,3S)-3-(ethoxycarbonyl)oxiran-2-yl]formamido}-3-methylpentanoic acid

> <ALOGPS_LOGP>
0.88

> <JCHEM_LOGP>
0.631150583333334

> <ALOGPS_LOGS>
-1.00

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.736332121479823

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5548047469854676

> <JCHEM_PKA_STRONGEST_BASIC>
-4.343590406207993

> <JCHEM_POLAR_SURFACE_AREA>
105.23

> <JCHEM_REFRACTIVITY>
63.11500000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.76e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$