BLN
  Mrv0541 02231217102D          

 31 32  0  0  0  0            999 V2000
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   -1.8869   -2.4093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4814   -2.9814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4722   -1.9517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8777   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6980   -1.2653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2740   -2.7526    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851   -1.6085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6888   -0.2356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0943    0.3364    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2924    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0851    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6796    0.7941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2832    2.1669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3016    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1035   -0.6932    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6799    1.0229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2928    0.6796    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4726    0.7941    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0670    1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8597    1.1373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4542    1.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2468    1.4805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.6796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8505    0.1076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0578    0.3364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2836   -0.3500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -1.1509    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0855    0.4508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6553    0.4984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9452    1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10  9  1  1  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  6  0  0  0
 11 12  1  0  0  0  0
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 17 19  1  0  0  0  0
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 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
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 25 26  2  0  0  0  0
 27 28  3  0  0  0  0
 27 29  1  0  0  0  0
 29 31  1  6  0  0  0
M  END
> <DATABASE_ID>
DB03767

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](COCC1=CC=CC=C1)(NC(=O)[C@]([H])(CC(C)C)NC(=O)N1CCOCC1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O4/c1-16(2)12-19(24-21(27)25-8-10-28-11-9-25)20(26)23-18(13-22)15-29-14-17-6-4-3-5-7-17/h3-7,16,18-19H,8-12,14-15H2,1-2H3,(H,23,26)(H,24,27)/t18-,19+/m1/s1

> <INCHI_KEY>
LXEDKIMJQBOMSU-MOPGFXCFSA-N

> <FORMULA>
C21H30N4O4

> <MOLECULAR_WEIGHT>
402.4873

> <EXACT_MASS>
402.226705468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.774423542533804e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
42.49969275572339

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2S)-N-[(1R)-2-(benzyloxy)-1-cyanoethyl]-4-methyl-2-[(morpholine-4-carbonyl)amino]pentanamide

> <ALOGPS_LOGP>
1.10

> <JCHEM_LOGP>
1.231671114333333

> <ALOGPS_LOGS>
-3.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.721261938937815

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.751353558269166

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7114005994651753

> <JCHEM_POLAR_SURFACE_AREA>
103.69

> <JCHEM_REFRACTIVITY>
108.34350000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03767

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00719

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Morpholine-4-Carboxylic Acid [1s-(2-Benzyloxy-1r-Cyano-Ethylcarbamoyl)-3-Methyl-Butyl]Amide

$$$$