C48
  Mrv0541 02231215592D          

 31 32  0  0  0  0            999 V2000
   -1.2804    1.3729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1228    1.1029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4346   -1.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3969   -0.7875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3701    0.0227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292    0.5628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2159    0.2927    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0868    1.9130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4363    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8127    0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0331    0.2927    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5905   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9937   -0.5174    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.8378   -1.3275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4614   -1.8676    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2410   -1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8646   -2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087   -2.9478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -3.2179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055   -2.6778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7733   -0.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3055    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7087    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8395    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6191    0.5628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2427    1.1029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0222    0.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6459    1.3729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4900    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7104    2.4531    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4420   -0.7086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2 11  2  0  0  0  0
  3 12  2  0  0  0  0
  4 21  2  0  0  0  0
  5 12  1  0  0  0  0
 13  5  1  6  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  2  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 21  1  0  0  0  0
 13 31  1  1  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
M  END
> <DATABASE_ID>
DB02140

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@](CC1=CC=CC=C1)(NC(=O)C(=O)CC(=O)NCCC1=NC=CC=C1)C(=O)N(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C22H26N4O4/c1-26(2)22(30)18(14-16-8-4-3-5-9-16)25-21(29)19(27)15-20(28)24-13-11-17-10-6-7-12-23-17/h3-10,12,18H,11,13-15H2,1-2H3,(H,24,28)(H,25,29)/t18-/m0/s1

> <INCHI_KEY>
ZPFPZRVOBBMZMP-SFHVURJKSA-N

> <FORMULA>
C22H26N4O4

> <MOLECULAR_WEIGHT>
410.4662

> <EXACT_MASS>
410.19540534

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0034708283440060155

> <JCHEM_AVERAGE_POLARIZABILITY>
41.486704378906474

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(1S)-1-(dimethylcarbamoyl)-2-phenylethyl]-2-oxo-N'-[2-(pyridin-2-yl)ethyl]butanediamide

> <ALOGPS_LOGP>
0.91

> <JCHEM_LOGP>
0.9603380563333326

> <ALOGPS_LOGS>
-3.94

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.330950607337632

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.595897347033446

> <JCHEM_PKA_STRONGEST_BASIC>
4.545174386920028

> <JCHEM_POLAR_SURFACE_AREA>
108.47

> <JCHEM_REFRACTIVITY>
111.2176

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.75e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02140

> <SECONDARY_ACCESSION_NUMBERS>
EXPT00812

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N1-(1-Dimethylcarbamoyl-2-Phenyl-Ethyl)-2-Oxo-N4-(2-Pyridin-2-Yl-Ethyl)-Succinamide

$$$$