Mrv1909 02032016492D          

 20 21  0  0  0  0            999 V2000
    2.9092   -2.6240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2448   -1.8703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0887   -2.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1014    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7599   -1.2029    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6038   -2.0428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3869    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    1.4727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9394   -1.2891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0419    0.6477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    1.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4544   -0.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3745    0.1628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3275    1.8852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7094    0.1628    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2448    1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5303    2.7102    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4100    0.4178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6294   -0.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  7  4  1  0  0  0  0
  8  4  1  0  0  0  0
 10  5  2  0  0  0  0
 10  6  1  0  0  0  0
 11  9  2  0  0  0  0
 12  7  1  0  0  0  0
 13 10  1  0  0  0  0
 14 11  1  0  0  0  0
 15  8  1  0  0  0  0
  9 15  1  4  0  0  0
 16 11  1  0  0  0  0
 16 13  2  0  0  0  0
 17 12  2  0  0  0  0
 18 12  1  0  0  0  0
 19 14  2  0  0  0  0
 20 13  1  0  0  0  0
 20 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08396

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCCNC=C1N=C(OC1=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N2O4/c17-12(18)7-4-8-15-9-11-14(19)20-13(16-11)10-5-2-1-3-6-10/h1-3,5-6,9,15H,4,7-8H2,(H,17,18)

> <INCHI_KEY>
PXGNVFUWTUIRCJ-UHFFFAOYSA-N

> <FORMULA>
C14H14N2O4

> <MOLECULAR_WEIGHT>
274.276

> <EXACT_MASS>
274.095356939

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.999189790787964

> <JCHEM_AVERAGE_POLARIZABILITY>
28.666252649527003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(5-oxo-2-phenyl-4,5-dihydro-1,3-oxazol-4-ylidene)methyl]amino}butanoic acid

> <ALOGPS_LOGP>
1.22

> <JCHEM_LOGP>
1.445883473666667

> <ALOGPS_LOGS>
-3.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
17.25151314243036

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9089461404112873

> <JCHEM_PKA_STRONGEST_BASIC>
-0.6132782573708051

> <JCHEM_POLAR_SURFACE_AREA>
87.99

> <JCHEM_REFRACTIVITY>
72.0089

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S)-2-{[(2S)-1-[(4R,7S,10S,13S,16S,19R)-19-amino-13-benzyl-10-(2-carbamoylethyl)-7-(carbamoylmethyl)-16-[(4-hydroxyphenyl)methyl]-6,9,12,15,18-pentaoxo-1,2-dithia-5,8,11,14,17-pentaazacycloicosane-4-carbonyl]pyrrolidin-2-yl]formamido}-5-carbamimidamido-N-(carbamoylmethyl)pentanamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08396

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-{[(Z)-(5-oxo-2-phenyl-1,3-oxazol-4(5H)-ylidene)methyl]amino}butanoic acid

$$$$