2138
  -OEChem-10051719473D

 25 25  0     0  0  0  0  0  0999 V2000
    2.1893    0.2284    1.4208 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7014    0.1305    1.2332 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5524   -0.2013   -1.0322 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6271    1.1904    0.2823 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5356   -1.1325    0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2430   -0.0522   -0.6382 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7011   -0.0702   -0.9516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4517    1.1573   -0.6189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4258   -1.2450   -0.3634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4838   -0.0189   -0.0499 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8150    1.1739   -0.3247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7892   -1.2284   -0.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    0.0702    0.2738 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9055   -0.0016    0.2560 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0659   -0.0006    0.0620 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9451    0.7443   -1.6445 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9587   -1.0094   -1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0591    2.0933   -0.8293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1048   -2.1935   -0.3732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3061    2.1407   -0.3224 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2793   -2.1752    0.1405 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6183    1.1821    0.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2234    2.0992    0.0927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5202   -0.9157    0.7106 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6754    0.0652    1.1372 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 15  2  0  0  0  0
  4 14  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5 14  2  0  0  0  0
  5 24  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02018

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C10H10N2O3/c11-9(12)7-3-1-6(2-4-7)5-8(13)10(14)15/h1-4H,5H2,(H3,11,12)(H,14,15)

> <INCHI_KEY>
ZXBYWYQEQQBMBT-UHFFFAOYSA-N

> <FORMULA>
C10H10N2O3

> <MOLECULAR_WEIGHT>
206.198

> <EXACT_MASS>
206.069142196

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00011344812721536535

> <JCHEM_AVERAGE_POLARIZABILITY>
19.8863341961191

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4-carbamimidoylphenyl)-2-oxopropanoic acid

> <ALOGPS_LOGP>
0.58

> <JCHEM_LOGP>
-0.824281096668459

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.660648185946426

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.808641892297067

> <JCHEM_PKA_STRONGEST_BASIC>
11.493216838884113

> <JCHEM_POLAR_SURFACE_AREA>
104.24000000000001

> <JCHEM_REFRACTIVITY>
64.38410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$