4805
  -OEChem-04112221123D

 34 34  0     1  0  0  0  0  0999 V2000
    3.2730    3.0083    0.0086 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5916    2.8236   -1.5044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7481    0.8431    2.1419 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8643   -2.4818   -1.4346 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -2.1472    0.8029 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6143   -2.9590   -0.5945 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6779   -1.9382    1.2075 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2122    1.1198    0.0489 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5338    1.4591    0.5121 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.4244    0.2275    0.7161 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7175   -0.6009   -0.5413 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1095    2.4772   -0.4505 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8335    0.8359    0.9166 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1278    0.4779    0.2813 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4190   -0.8392   -0.0109 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5894   -1.8111   -0.2852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0106    1.5033    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6429   -1.1447   -0.6065 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2344    1.1976   -0.5932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5505   -0.1263   -0.8977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4922   -1.9250    0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4199    1.9714    1.4762 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9589   -0.4275    1.4644 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3810    0.5466    1.1502 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291    0.0248   -1.2809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7767   -0.9593   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0487    1.0622   -0.9528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7713    2.5364    0.2372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9254   -2.1670   -0.8439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9415    1.9905   -0.8191 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5048   -0.3641   -1.3586 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6367    3.6792   -0.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4440   -3.2570   -1.2754 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9871   -3.6853   -0.3913 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 32  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 16  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  2  0  0  0  0
  6 21  1  0  0  0  0
  6 34  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 17 19  1  0  0  0  0
 17 28  1  0  0  0  0
 18 20  1  0  0  0  0
 18 29  1  0  0  0  0
 19 20  2  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01121

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCC(NC(=O)C1=C(C=CC=C1)C(O)=O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C13H13NO7/c15-10(16)6-5-9(13(20)21)14-11(17)7-3-1-2-4-8(7)12(18)19/h1-4,9H,5-6H2,(H,14,17)(H,15,16)(H,18,19)(H,20,21)

> <INCHI_KEY>
QIWKCQDJZPRXNS-UHFFFAOYSA-N

> <FORMULA>
C13H13NO7

> <MOLECULAR_WEIGHT>
295.247

> <EXACT_MASS>
295.069201763

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.013905001530347108

> <JCHEM_AVERAGE_POLARIZABILITY>
27.318806233728004

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(2-carboxyphenyl)formamido]pentanedioic acid

> <JCHEM_LOGP>
0.39874192966666694

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-3

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.5561612437757586

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.8392483333419154

> <JCHEM_PKA_STRONGEST_BASIC>
-1.7887312583332393

> <JCHEM_POLAR_SURFACE_AREA>
141.0

> <JCHEM_REFRACTIVITY>
68.65820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2-carboxyphenyl)formamido]pentanedioic acid

> <JCHEM_VEBER_RULE>
0

$$$$