Mrv1909 01142021562D          

 33 35  0  0  0  0            999 V2000
   -2.5172    1.0070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8184    1.4729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1774    1.4729    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.0901    2.2886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9444    2.2886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7699    2.8708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3989    2.1272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2800    3.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5853    2.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8804    0.9970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8631    0.1718    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1539   -1.0686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1506   -0.2435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4343    0.1659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7215   -0.2496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7250   -1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4412   -1.4840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4165   -1.4959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4131   -2.3209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3030   -2.7305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0157   -2.3150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0124   -1.4900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2962   -1.0805    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1258   -2.7365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1223   -3.5614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8419   -2.3269    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5547   -2.7424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5513   -3.5674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2709   -2.3330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9836   -2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0417    1.2400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5353    3.4896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9836    1.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
 31  2  2  0  0  0  0
  5  3  1  0  0  0  0
  3 10  1  0  0  0  0
  5  4  1  0  0  0  0
  4  9  1  1  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  6  1  0  0  0  0
 32  8  1  0  0  0  0
 11 10  1  0  0  0  0
 13 11  1  0  0  0  0
 17 12  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 15 14  1  0  0  0  0
 16 15  2  0  0  0  0
 17 16  1  0  0  0  0
 22 16  1  0  0  0  0
 23 18  2  0  0  0  0
 19 18  1  0  0  0  0
 20 19  2  0  0  0  0
 24 19  1  0  0  0  0
 21 20  1  0  0  0  0
 22 21  2  0  0  0  0
 23 22  1  0  0  0  0
 25 24  2  0  0  0  0
 26 24  1  0  0  0  0
 27 26  1  0  0  0  0
 28 27  2  0  0  0  0
 29 27  1  0  0  0  0
 30 29  1  0  0  0  0
  3 33  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04863

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]1(COC2=CC=C(C=C2)C2=CC=C(C=C2)C(=N)NC(=O)OC)C[C@@H](CC(=O)OC)C(=O)N1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O6/c1-30-20(27)12-17-11-18(25-22(17)28)13-32-19-9-7-15(8-10-19)14-3-5-16(6-4-14)21(24)26-23(29)31-2/h3-10,17-18H,11-13H2,1-2H3,(H,25,28)(H2,24,26,29)/t17-,18-/m0/s1

> <INCHI_KEY>
PGCFXITVMNNKON-ROUUACIJSA-N

> <FORMULA>
C23H25N3O6

> <MOLECULAR_WEIGHT>
439.4611

> <EXACT_MASS>
439.174335547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0006674597223041386

> <JCHEM_AVERAGE_POLARIZABILITY>
47.28268732650378

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl 2-[(3S,5S)-5-{[(4'-{[(methoxycarbonyl)amino]methanimidoyl}-[1,1'-biphenyl]-4-yl)oxy]methyl}-2-oxopyrrolidin-3-yl]acetate

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.0558412243333333

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.036239329559644

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.161992086132267

> <JCHEM_PKA_STRONGEST_BASIC>
2.318556511220007

> <JCHEM_POLAR_SURFACE_AREA>
126.81

> <JCHEM_REFRACTIVITY>
125.9664

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(methylsulfanyl)-6,7-dihydro-3H-purine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04863

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Lefradafiban

> <SYNONYMS>
Lefradafibán; Lefradafiban; Léfradafiban; Lefradafibanum

$$$$