23046
  -OEChem-10261720133D

 31 31  0     0  0  0  0  0  0999 V2000
   -4.4169    0.6407    0.2817 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5421    0.1075    0.4533 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3164   -0.9025    0.1580 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5059    1.1478   -0.7891 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8554   -0.8003    0.1679 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5320    0.7371    1.8179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3260   -1.1691   -0.0626 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0081   -0.5585    0.1832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7004    0.1412    0.2354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9762   -1.5198   -0.0889 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3752    0.7497    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7249    1.1005    0.5076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3337   -2.2330   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4547    1.9287   -0.9950 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5584    2.0884   -0.9119 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0058   -1.4586   -1.0781 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690   -2.5368   -0.3196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3461    1.5292    0.6973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9901    2.1265    0.7509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -3.1970   -0.5731 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9984   -2.3872    0.4956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9256   -1.9687   -1.2434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0693    1.5386   -1.9410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8636    2.7962   -0.6910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4883    2.2513   -1.1464 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3834    2.6955   -1.8033 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5186    1.5766   -1.0122 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5760    2.7401   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9763   -0.7403   -1.9006 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149   -2.2020   -1.2056 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9731   -1.9672   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  2  0  0  0  0
  3  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 12  2  0  0  0  0
 11 18  1  0  0  0  0
 12 19  1  0  0  0  0
 13 20  1  0  0  0  0
 13 21  1  0  0  0  0
 13 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01816

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COP(=O)(OC)OC1=CC=C(SC)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H15O4PS/c1-8-7-9(5-6-10(8)16-4)14-15(11,12-2)13-3/h5-7H,1-4H3

> <INCHI_KEY>
ZNRZGJAHNMGWQN-UHFFFAOYSA-N

> <FORMULA>
C10H15O4PS

> <MOLECULAR_WEIGHT>
262.26

> <EXACT_MASS>
262.042867135

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_POLARIZABILITY>
24.752446809470555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate

> <ALOGPS_LOGP>
2.18

> <JCHEM_LOGP>
2.913375321666667

> <ALOGPS_LOGS>
-2.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-9.155592855275863

> <JCHEM_POLAR_SURFACE_AREA>
44.760000000000005

> <JCHEM_REFRACTIVITY>
65.6765

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.04e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dimethyl 3-methyl-4-(methylsulfanyl)phenyl phosphate

> <JCHEM_VEBER_RULE>
0

$$$$