130395
  -OEChem-04302018303D

 38 39  0     0  0  0  0  0  0999 V2000
   -0.2936   -0.7328   -0.1609 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3927    1.5966   -0.1458 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9034    0.5296    0.2318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9208    1.6355    0.2101 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8889    0.3040   -0.5228 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9269   -0.3847    0.3868 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0371   -0.9196    1.5490 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4370   -0.7815    0.0800 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9255   -0.7993    0.1664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6885   -0.7489   -0.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8108   -0.7721   -1.1663 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6708   -0.7744    1.2456 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185   -0.7557   -1.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2783   -0.7580    1.1650 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7116    0.4825   -0.2773 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4874    1.4928    0.2909 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3268   -0.5875   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2611    0.5449   -0.1924 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4940    0.3631   -0.4405 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8786    1.4332    0.2092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7180   -0.6472   -1.0088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5456    0.5838    0.2038 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5550   -0.3043    0.4296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2409   -1.3388    1.0676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3404   -1.3368   -0.6950 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3963   -0.7755   -2.0820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1464   -0.7797    2.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9307   -0.7487   -2.2167 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6817   -0.7527    2.0717 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0241    2.3320    0.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7485   -1.3823   -1.3907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4746    2.2252    0.6552 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1884   -1.4831   -1.5201 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3042    1.4246    0.2565 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4518    0.0236   -0.3790 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4537   -0.8512    1.1169 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441   -1.3639    2.2294 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0409   -0.9517    1.7348 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 18  1  0  0  0  0
  2 18  2  0  0  0  0
  3 22  1  0  0  0  0
  3 34  1  0  0  0  0
  4 22  2  0  0  0  0
  5 19  1  0  0  0  0
  5 23  2  0  0  0  0
  6 23  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 23  1  0  0  0  0
  7 37  1  0  0  0  0
  7 38  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 14  2  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 16 20  1  0  0  0  0
 16 30  1  0  0  0  0
 17 21  2  0  0  0  0
 17 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 32  1  0  0  0  0
 21 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03117

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/XTKGXPFBKPYFDW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$