464
  -OEChem-07182216363D

 22 22  0     0  0  0  0  0  0999 V2000
    0.5655   -1.5535    0.9677 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6349    0.0093   -1.5072 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5683    0.0153   -0.3197 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1099    0.6542    0.5136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1686   -0.1546    0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2130   -0.4165    0.6069 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5175    0.5469    0.8232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9713   -1.1913   -0.2394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6911    1.1330    0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2965   -0.9403   -0.5950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0164    1.3840    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8190    0.3473   -0.4744 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3538    0.1664   -0.3714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6581   -0.2084    1.6018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8458    1.5262    1.1822 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8006    1.5445    0.1387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5822   -2.2007   -0.3452 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1113    1.9619    0.7524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9215   -1.7472   -0.9665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4261    2.3849    0.1021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8513    0.5423   -0.7498 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2013   -0.2373   -2.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  2  0  0  0  0
  2 13  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
 10 12  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16842

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CNC(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9NO3/c11-8(12)6-10-9(13)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,13)(H,11,12)

> <INCHI_KEY>
QIAFMBKCNZACKA-UHFFFAOYSA-N

> <FORMULA>
C9H9NO3

> <MOLECULAR_WEIGHT>
179.1727

> <EXACT_MASS>
179.058243159

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.04660505560980777

> <JCHEM_AVERAGE_POLARIZABILITY>
17.546222926341244

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(phenylformamido)acetic acid

> <ALOGPS_LOGP>
0.23

> <JCHEM_LOGP>
0.5255454843333334

> <ALOGPS_LOGS>
-2.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.086777361882413

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.5912387558835803

> <JCHEM_PKA_STRONGEST_BASIC>
-1.3083417398569668

> <JCHEM_POLAR_SURFACE_AREA>
66.4

> <JCHEM_REFRACTIVITY>
46.1177

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
raffinose

> <JCHEM_VEBER_RULE>
0

$$$$