8554
  -OEChem-10061700203D

 24 24  0     0  0  0  0  0  0999 V2000
    2.1516   -0.6114    0.9395 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2187   -1.4775    0.4119 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1521   -0.4593   -1.3481 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3606   -1.8922   -0.8655 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5529    0.7763   -0.1132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7628    0.3133   -0.1019 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8135    2.1405    0.0162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8181    1.2146    0.0385 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2418    3.0418    0.1567 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5576    2.5787    0.1677 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6766   -0.1400   -0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0672   -1.1055   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2576   -1.5185    0.8697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5777   -2.8608    0.3215 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8345    2.5135    0.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8542    0.8861    0.0386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0392    4.1041    0.2567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3792    3.2812    0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -1.0296    0.4043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9742   -2.4169    0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5256   -1.8066    1.8897 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966   -3.4838    0.7672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7472   -3.1396   -0.7228 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5061   -3.0079    0.8797 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3 11  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  2  0  0  0  0
  6 12  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13336

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC(=O)C1=CC=CC=C1C(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C10H10O4/c1-13-9(11)7-5-3-4-6-8(7)10(12)14-2/h3-6H,1-2H3

> <INCHI_KEY>
NIQCNGHVCWTJSM-UHFFFAOYSA-N

> <FORMULA>
C10H10O4

> <MOLECULAR_WEIGHT>
194.184

> <EXACT_MASS>
194.057908808

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
19.38917324650646

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1,2-dimethyl benzene-1,2-dicarboxylate

> <ALOGPS_LOGP>
1.96

> <JCHEM_LOGP>
1.980199744

> <ALOGPS_LOGS>
-2.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.6480462547141626

> <JCHEM_POLAR_SURFACE_AREA>
52.60000000000001

> <JCHEM_REFRACTIVITY>
50.10860000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.09e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$