Mrv1909 12281917312D          

 30 31  0  0  0  0            999 V2000
   -0.3572    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7861   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.8875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5006   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2151   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9295   -1.2375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8026   -1.9519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6276   -0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9295   -1.6499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7861   -2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5006   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1  8  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
  9 14  2  0  0  0  0
  6 10  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 15 20  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 27  1  0  0  0  0
 23 24  1  0  0  0  0
 22 23  1  0  0  0  0
 29 30  3  0  0  0  0
 28 29  1  0  0  0  0
 22 28  1  0  0  0  0
 21 22  2  0  0  0  0
 17 21  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12204

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)N\C(NC#N)=N\C1=CC(=CC=C1)C(=C/CCCC(O)=O)\C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H27N5O2/c1-23(2,3)28-22(26-16-24)27-19-10-6-8-17(14-19)20(11-4-5-12-21(29)30)18-9-7-13-25-15-18/h6-11,13-15H,4-5,12H2,1-3H3,(H,29,30)(H2,26,27,28)/b20-11+

> <INCHI_KEY>
XUTLOCQNGLJNSA-RGVLZGJSSA-N

> <FORMULA>
C23H27N5O2

> <MOLECULAR_WEIGHT>
405.502

> <EXACT_MASS>
405.216475129

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5997638666593844

> <JCHEM_AVERAGE_POLARIZABILITY>
44.61260422773362

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(5E)-6-{3-[(Z)-[(tert-butylamino)(cyanoamino)methylidene]amino]phenyl}-6-(pyridin-3-yl)hex-5-enoic acid

> <JCHEM_LOGP>
2.664956713729232

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
16.330251667572956

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.521546144668651

> <JCHEM_PKA_STRONGEST_BASIC>
6.817986378943659

> <JCHEM_POLAR_SURFACE_AREA>
110.4

> <JCHEM_REFRACTIVITY>
128.67010000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
(2R)-2-{[(2S)-1-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-5-carbamimidamido-2-[2-(methylamino)acetamido]pentanamido]-3-methylbutanamido]-3-(4-hydroxyphenyl)propanamido]-3-methylpentanamido]-3-(3H-imidazol-4-yl)propanoyl]pyrrolidin-2-yl]formamido}propanoic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12204

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Terbogrel

> <SYNONYMS>
Terbogrel; Terbogrelum

$$$$