Mrv1909 04302022312D          

 13 13  0  0  0  0            999 V2000
   -4.6181   -1.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9054   -1.4589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1883   -1.8707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4759   -1.4547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4802   -0.6280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2027   -0.2193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9119   -0.6378    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3350   -1.4630    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3392   -0.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0520   -1.8716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7709   -0.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7752    0.6166    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0581   -0.6212    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  7  2  1  0  0  0  0
  3  4  1  0  0  0  0
  1  8  1  0  0  0  0
  8  9  2  0  0  0  0
  4  5  2  0  0  0  0
  8 10  1  0  0  0  0
  2  3  2  0  0  0  0
  5 11  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
M  END
> <DATABASE_ID>
DB02459

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H9N3O2/c9-8(10)11-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)(H4,9,10,11)

> <INCHI_KEY>
SXTSBZBQQRIYCU-UHFFFAOYSA-N

> <FORMULA>
C8H9N3O2

> <MOLECULAR_WEIGHT>
179.176

> <EXACT_MASS>
179.069476547

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0005100428365077959

> <JCHEM_AVERAGE_POLARIZABILITY>
17.621390734648585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-carbamimidamidobenzoic acid

> <ALOGPS_LOGP>
-0.34

> <JCHEM_LOGP>
-1.0406762508516554

> <ALOGPS_LOGS>
-2.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.0228883260404

> <JCHEM_PKA_STRONGEST_BASIC>
10.264994836072923

> <JCHEM_POLAR_SURFACE_AREA>
99.20000000000002

> <JCHEM_REFRACTIVITY>
59.44800000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.20e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02459

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01553

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-guanidinobenzoic acid

> <SYNONYMS>
4-Guanidino-benzoic acid; p-guanidinobenzoic acid

$$$$