955
  -OEChem-10051719513D

 26 26  0     0  0  0  0  0  0999 V2000
    0.3810   -0.5852    2.0795 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9375    0.3914   -0.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4481    2.7430   -0.8242 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7365   -0.7777   -1.5956 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2198    2.0899    0.9734 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4166   -0.7835   -0.0871 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1447   -0.6473    0.2911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2344   -0.6648    0.8620 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -0.0682    0.4427 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7307    0.5485   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7827   -1.8592    0.1363 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0203    0.5331   -0.5904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0722   -1.8743   -0.3953 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6909   -0.6783   -0.7585 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8055   -0.1973   -0.5202 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0561    1.8298    0.1045 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6202   -1.8511   -0.2306 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1335   -0.3657   -1.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4409    0.9960    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9586   -0.5013    1.4019 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3057   -2.7933    0.4174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5355    1.4481   -0.8709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5947   -2.8175   -0.5256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6963   -0.6904   -1.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6822    0.2968   -0.6914 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9891    3.6021   -0.7078 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 15  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  9 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  2  0  0  0  0
 13 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02251

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C11H10O5/c12-9(5-6-10(13)14)7-3-1-2-4-8(7)11(15)16/h1-4H,5-6H2,(H,13,14)(H,15,16)

> <INCHI_KEY>
YIVWQNVQRXFZJB-UHFFFAOYSA-N

> <FORMULA>
C11H10O5

> <MOLECULAR_WEIGHT>
222.1941

> <EXACT_MASS>
222.05282343

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9984297590996474

> <JCHEM_AVERAGE_POLARIZABILITY>
21.232750602352553

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3-carboxypropanoyl)benzoic acid

> <ALOGPS_LOGP>
0.87

> <JCHEM_LOGP>
1.0133389896666665

> <ALOGPS_LOGS>
-2.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595760240939601

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.418431058477051

> <JCHEM_PKA_STRONGEST_BASIC>
-7.570180022882341

> <JCHEM_POLAR_SURFACE_AREA>
91.67

> <JCHEM_REFRACTIVITY>
54.61030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$