H7J
  Mrv0541 02241213422D          

 28 29  0  0  0  0            999 V2000
    2.1334    1.3525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3365    1.1390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7531    1.7224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0438    1.5088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6272    2.0922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4136    2.8891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3833    3.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9666    2.5192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229    0.3421    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7063   -0.2413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2897   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2897    0.3421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5853    1.1123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0866    0.1286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1229   -0.8246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2520   -1.6395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5169   -2.0140    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3081   -0.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0664   -1.4306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8813   -1.5597    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1769   -2.3299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9918   -2.4590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6578   -2.9711    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4005   -0.9186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2153   -1.0476    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7345   -0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.5355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5138   -2.0135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
 10  9  1  6  0  0  0
 10 11  1  6  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 17 19  1  0  0  0  0
 18 19  1  0  0  0  0
 20 19  1  1  0  0  0
 20 21  1  0  0  0  0
 20 24  1  0  0  0  0
 20 28  1  6  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07878

> <DATABASE_NAME>
drugbank

> <SMILES>
C\C=C\C[C@]([H])(C(C)=O)N1N=NC(=C1)[C@](C)(C(C)C)NC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H28N4O2/c1-6-7-13-18(16(4)26)25-14-19(23-24-25)21(5,15(2)3)22-20(27)17-11-9-8-10-12-17/h6-12,14-15,18H,13H2,1-5H3,(H,22,27)/b7-6+/t18-,21+/m1/s1

> <INCHI_KEY>
OEHUTYXPQSSKAK-RVLLMHTFSA-N

> <FORMULA>
C21H28N4O2

> <MOLECULAR_WEIGHT>
368.4726

> <EXACT_MASS>
368.22122616

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0837978495162442e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
41.169662712130595

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[(2S)-3-methyl-2-{1-[(3R,5E)-2-oxohept-5-en-3-yl]-1H-1,2,3-triazol-4-yl}butan-2-yl]benzamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
4.215627891333334

> <ALOGPS_LOGS>
-4.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.176959809149338

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.909329612857361

> <JCHEM_PKA_STRONGEST_BASIC>
0.05642330346860522

> <JCHEM_POLAR_SURFACE_AREA>
76.88

> <JCHEM_REFRACTIVITY>
118.5589

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.25e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07878

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(1S)-1-{1-[(1R,3E)-1-ACETYLPENT-3-EN-1-YL]-1H-1,2,3-TRIAZOL-4-YL}-1,2-DIMETHYLPROPYL]BENZAMIDE

$$$$