Mrv1909 04302022302D          

 23 24  0  0  0  0            999 V2000
   -4.6249   -1.8777    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9121   -1.4609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1950   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4827   -1.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4869   -0.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2094   -0.2213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9187   -0.6398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3418   -1.4650    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3460   -0.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0588   -1.8736    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7777   -0.2105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820    0.6147    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0649   -0.6232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3521   -0.2061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3647   -0.6180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -0.2019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0729    0.6246    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3504    1.0333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3588    0.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7820    1.0441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4948    0.6314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2076    1.0483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4966   -0.1938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
 14 15  2  0  0  0  0
  3  4  1  0  0  0  0
 15 16  1  0  0  0  0
  1  8  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
  8  9  2  0  0  0  0
 18 19  2  0  0  0  0
 19 14  1  0  0  0  0
  4  5  2  0  0  0  0
 17 20  1  0  0  0  0
  8 10  1  0  0  0  0
 20 21  1  0  0  0  0
  2  3  2  0  0  0  0
  5 11  1  0  0  0  0
 21 22  1  0  0  0  0
  5  6  1  0  0  0  0
 11 12  2  0  0  0  0
  1  2  1  0  0  0  0
 11 13  1  0  0  0  0
  6  7  2  0  0  0  0
 13 14  1  0  0  0  0
 21 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03117

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C(CC(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)

> <INCHI_KEY>
XTKGXPFBKPYFDW-UHFFFAOYSA-N

> <FORMULA>
C16H15N3O4

> <MOLECULAR_WEIGHT>
313.313

> <EXACT_MASS>
313.106255975

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.000112064258469

> <JCHEM_AVERAGE_POLARIZABILITY>
32.394266152916124

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
0.5998232230385605

> <ALOGPS_LOGS>
-3.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1530338503729833

> <JCHEM_PKA_STRONGEST_BASIC>
8.538225750440526

> <JCHEM_POLAR_SURFACE_AREA>
125.5

> <JCHEM_REFRACTIVITY>
95.3023

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.02e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03117

> <NAME>
4-(4-guanidinobenzoyloxy)phenylacetic Acid

> <UNII>
487JA5G388

$$$$