5289290
  -OEChem-10051721213D

 43 42  0     1  0  0  0  0  0999 V2000
   -1.0955    1.9377   -0.4817 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8213   -0.0458    1.6285 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8748   -0.3556   -0.4168 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2918    1.8653    1.4738 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969   -0.7264   -0.3346 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739   -0.2455    0.3664 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.4852   -0.8114   -0.2694 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3597   -0.1563    0.3384 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0988   -0.2857   -1.8162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1949   -2.2680   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2033    0.0216    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6700    1.2868    0.3882 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7841   -0.3569    0.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6952    1.2458   -0.7802 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1810   -1.1519   -0.1623 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7645    2.4453   -0.6521 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7425   -2.3989    0.5953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8038   -0.5869    1.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4806   -1.9057   -0.2284 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4134   -0.5165   -1.3218 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4393    0.9279    0.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3686   -0.3827    1.4101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2685   -0.5896   -0.0957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0322   -0.5907   -2.3056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2847   -0.7394   -2.3893 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0289    0.8014   -1.9212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1195   -2.6558    0.6961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1528   -2.6063   -0.7381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4088   -2.7367   -0.9260 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1741    0.2898    1.0704 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7512   -0.6404   -1.3841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7945    0.9950   -1.8437 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6922    1.5314   -0.4240 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2820   -1.4079   -1.2244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1751   -0.8528    0.1915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2951    2.8725    1.5952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7552    1.3198    2.1932 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7906    2.2501   -1.1109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6069    2.7098    0.3983 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2003    3.3129   -1.1581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6008   -2.1820    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8082   -2.8060    0.1966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5067   -3.1779    0.5078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 13  2  0  0  0  0
  3 11  1  0  0  0  0
  3 13  1  0  0  0  0
  3 31  1  0  0  0  0
  4 12  1  0  0  0  0
  4 36  1  0  0  0  0
  4 37  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  7 13  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
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  8 23  1  0  0  0  0
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  9 26  1  0  0  0  0
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 17 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08474

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C13H26N2O2/c1-6-9(7-2)15-11(16)8-10(12(14)17)13(3,4)5/h9-10H,6-8H2,1-5H3,(H2,14,17)(H,15,16)/t10-/m0/s1

> <INCHI_KEY>
UVHRROJQACYJNP-JTQLQIEISA-N

> <FORMULA>
C13H26N2O2

> <MOLECULAR_WEIGHT>
242.3577

> <EXACT_MASS>
242.199428086

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.043744415783013e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
27.782885509799776

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R)-2-tert-butyl-N'-(pentan-3-yl)butanediamide

> <ALOGPS_LOGP>
2.10

> <JCHEM_LOGP>
1.6043567999999997

> <ALOGPS_LOGS>
-3.01

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.74754343628519

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.0537594037339

> <JCHEM_PKA_STRONGEST_BASIC>
-0.48999862209541983

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
68.4927

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.36e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$