25170420
  -OEChem-10051722453D

 43 44  0     1  0  0  0  0  0999 V2000
    2.3905   -2.7214   -0.1510 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9340    0.2305    0.4421 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8382    2.0834   -0.5843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3198   -0.8688   -0.6761 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2756   -2.0706    0.5152 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -2.7758   -1.6012 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7498    2.2898    0.6641 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4477    1.7425    0.1858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6779    0.6591    0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4474    1.1783    1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0051    0.7130   -0.7149 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1261    1.7955   -1.1673 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    3.7988    0.3930 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9619    1.5497    0.0836 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8874   -1.9954    0.4426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0921    1.2846   -1.6162 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353   -0.5587   -0.0190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5909    0.0877    1.5623 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356    0.1938   -1.1489 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1307   -0.3705   -0.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8089   -0.4236    1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4772   -4.3911    0.4537 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1882   -1.4308    0.3068 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8296    2.1688    1.7536 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1899    1.1388    2.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8130    2.2261   -1.8909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9426    4.0245   -0.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0874    4.3640    0.8339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8489    4.1717    0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8454   -2.0429    1.5355 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7234   -2.6021    0.0831 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9674   -0.1442    0.3818 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0700   -0.5162   -1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    1.3354   -2.6784 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3592    0.0359    2.6242 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5025    0.2276   -2.2038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4570   -0.8475    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5772   -4.9175    0.1292 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -4.8718    0.0356 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5253   -4.3686    1.5439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0858   -1.7775   -0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5123   -0.6792    1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7393   -2.3071    0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 15  1  0  0  0  0
  1 22  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  1  0  0  0  0
  4 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
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  9 18  1  0  0  0  0
 10 25  1  0  0  0  0
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 23 43  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12398

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC2=CC=C(C=C2C=C1)[C@H](C)C(=O)OCCS(C)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C17H20O5S/c1-12(17(18)22-8-9-23(3,19)20)13-4-5-15-11-16(21-2)7-6-14(15)10-13/h4-7,10-12H,8-9H2,1-3H3/t12-/m0/s1

> <INCHI_KEY>
JGBUBSOKFSVXKS-LBPRGKRZSA-N

> <FORMULA>
C17H20O5S

> <MOLECULAR_WEIGHT>
336.4

> <EXACT_MASS>
336.103144918

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_POLARIZABILITY>
35.248534822796216

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

> <ALOGPS_LOGP>
2.94

> <JCHEM_LOGP>
1.8113724616666664

> <ALOGPS_LOGS>
-5.20

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.826222751767634

> <JCHEM_POLAR_SURFACE_AREA>
69.67

> <JCHEM_REFRACTIVITY>
87.69

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.14e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methanesulfonylethyl (2S)-2-(6-methoxynaphthalen-2-yl)propanoate

> <JCHEM_VEBER_RULE>
0

$$$$