Mrv1652306131722012D          

 27 29  0  0  1  0            999 V2000
    1.4289    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   10.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   10.4786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    9.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    9.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    8.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    6.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    7.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    8.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    5.9411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    5.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    4.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0964    4.2187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414    3.4340    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0164    3.4340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5315    2.7666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615    4.2187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3264    2.7666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908    2.0129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4757    1.3455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1703    1.9267    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   11.7161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   12.1286    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   12.1286    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  1  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  1  0  0  0  0
 15 14  1  6  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 15 20  1  0  0  0  0
 17 21  1  1  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
  3 25  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06472

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)C1=CC=C(C=C1)C1=CC=C(OC[C@@H]2C[C@@H](CC(O)=O)C(=O)N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H21N3O4/c21-19(22)14-3-1-12(2-4-14)13-5-7-17(8-6-13)27-11-16-9-15(10-18(24)25)20(26)23-16/h1-8,15-16H,9-11H2,(H3,21,22)(H,23,26)(H,24,25)/t15-,16-/m0/s1

> <INCHI_KEY>
IKZACQMAVUIGPY-HOTGVXAUSA-N

> <FORMULA>
C20H21N3O4

> <MOLECULAR_WEIGHT>
367.405

> <EXACT_MASS>
367.153206168

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.64769672821813

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(3S,5S)-5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl]acetic acid

> <ALOGPS_LOGP>
1.60

> <JCHEM_LOGP>
-0.28586438267393294

> <ALOGPS_LOGS>
-3.88

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.045667478722521

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.618684633321361

> <JCHEM_PKA_STRONGEST_BASIC>
11.493131555096841

> <JCHEM_POLAR_SURFACE_AREA>
125.49999999999999

> <JCHEM_REFRACTIVITY>
110.12989999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.84e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3S,5S)-5-[({4'-carbamimidoyl-[1,1'-biphenyl]-4-yl}oxy)methyl]-2-oxopyrrolidin-3-yl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06472

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Fradafiban

> <SYNONYMS>
Fradafiban

$$$$