2796
  -OEChem-10051719193D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.6629   -1.4162   -0.5732 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3630    1.1349    1.0716 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315   -0.6985    0.1791 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5257   -0.0414   -1.8758 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2946    1.4385    0.0422 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6334    2.4171   -0.9271 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275    2.0614    0.6894 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7070    0.1590   -0.6806 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8103    0.5392    0.6879 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7999   -1.9216   -0.3979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -0.8473    0.6334 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9057    1.3281    0.3566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0857   -1.4534    0.2419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0994    0.7220   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4628   -2.7530    0.6795 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1894   -0.6688   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3728    2.8105   -1.6355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1500    1.9584   -1.5395 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1971    3.2727   -0.3995 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    2.2458   -0.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2728    3.0126    1.1711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9355    1.4212    1.4802 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9535   -2.4727   -0.8229 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5231   -1.6978   -1.1901 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519   -1.4728    0.9174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8578    2.4110    0.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -2.5384    0.2079 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9531    1.3459   -0.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8338   -3.6976    0.2721 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2999   -2.2072    1.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7563   -2.9695    1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  8  1  0  0  0  0
  3 10  1  0  0  0  0
  4  8  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 15  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 12 14  2  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00636

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCOC(=O)C(C)(C)OC1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15ClO3/c1-4-15-11(14)12(2,3)16-10-7-5-9(13)6-8-10/h5-8H,4H2,1-3H3

> <INCHI_KEY>
KNHUKKLJHYUCFP-UHFFFAOYSA-N

> <FORMULA>
C12H15ClO3

> <MOLECULAR_WEIGHT>
242.699

> <EXACT_MASS>
242.070972053

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.205809580606895e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
24.69585040916056

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.401834674

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.917404908685935

> <JCHEM_POLAR_SURFACE_AREA>
35.53

> <JCHEM_REFRACTIVITY>
62.13550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.90e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$