449125
  -OEChem-10051719553D

 24 24  0     0  0  0  0  0  0999 V2000
    2.1998   -1.6085    0.0405 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6155   -0.7602   -0.1247 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8910    1.4064   -0.1680 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3000    0.5755    0.0035 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9354   -0.3441   -0.9786 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8370   -0.0056    0.2513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791    0.3815    0.0861 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3177    1.2865    0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9774   -1.1042    0.2484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3114   -0.2127    0.3391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9389    1.4800    0.0890 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5985   -0.9107    0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3005   -0.3936   -0.0124 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6884    0.2097   -0.1118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9769    2.1507    0.1714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3707   -2.1158    0.3085 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348   -1.1083    0.9308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7810    0.6207    0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5480    2.4925    0.0270 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -1.8073    0.1684 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6020    1.5460   -0.0513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5194   -1.1269   -1.4818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7497    0.4900   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5265   -0.4019   -0.1878 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  2  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 21  1  0  0  0  0
  5 10  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02420

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCC1=CC=C(NC(=O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O3/c10-5-6-1-3-7(4-2-6)11-8(12)9(13)14/h1-4H,5,10H2,(H,11,12)(H,13,14)

> <INCHI_KEY>
RKILOCCSAVHHJT-UHFFFAOYSA-N

> <FORMULA>
C9H10N2O3

> <MOLECULAR_WEIGHT>
194.1873

> <EXACT_MASS>
194.069142196

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00542650951963175

> <JCHEM_AVERAGE_POLARIZABILITY>
19.211422665492094

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[4-(aminomethyl)phenyl]carbamoyl}formic acid

> <ALOGPS_LOGP>
-1.93

> <JCHEM_LOGP>
-1.9665961585734792

> <ALOGPS_LOGS>
-2.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.16223716371008

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.5204193960537973

> <JCHEM_PKA_STRONGEST_BASIC>
9.261397482789768

> <JCHEM_POLAR_SURFACE_AREA>
92.41999999999999

> <JCHEM_REFRACTIVITY>
51.1893

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$