25109292
  -OEChem-10051722543D

 39 42  0     0  0  0  0  0  0999 V2000
    5.4321   -0.5184   -0.3672 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0057    1.5665    0.0626 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3221   -1.7822   -1.0797 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3388    0.5114   -0.8529 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1855   -0.6791   -0.1861 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    0.1622   -0.2333 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4391   -0.1173   -0.1730 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3331    1.2573   -0.0210 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8992   -0.8735    1.3110 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7141   -0.6905   -0.2830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0529    0.3980    0.0148 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6119    0.3568   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6749    1.5457   -0.0786 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4101    2.1334    0.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1927   -0.7588   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8580    0.4801    0.1321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7896   -0.7826   -0.0830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7072    1.6164    0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2836   -1.4777    1.3854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1006    1.6587    0.2290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9500   -1.9376   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2612    0.5038    0.1885 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3432   -1.8955   -0.0650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9975   -0.6771    0.0904 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8634    0.0647    1.8728 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1594   -1.5663    1.7232 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8183   -1.7644   -0.3954 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5450    2.1967   -0.0339 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2818    3.2016    0.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2781   -1.7367   -0.2047 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1692    2.5575    0.2505 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5502   -1.6909    2.4250 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0360   -0.7970    0.9744 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3377   -2.4144    0.8214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5913    2.6221    0.3512 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4599   -2.9014   -0.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7937    1.4448    0.3097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9172   -2.8144   -0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.0823   -0.6450    0.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  8  1  0  0  0  0
  2 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 10  2  0  0  0  0
  6 13  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 17  2  0  0  0  0
 11 18  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 16  1  0  0  0  0
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 15 21  2  0  0  0  0
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 20 35  1  0  0  0  0
 21 23  1  0  0  0  0
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 23 24  2  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12888

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCS(=O)(=O)C1=CC=C2OC(=NC2=C1)C1=CC=C2C=CC=CC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H15NO3S/c1-2-24(21,22)16-9-10-18-17(12-16)20-19(23-18)15-8-7-13-5-3-4-6-14(13)11-15/h3-12H,2H2,1H3

> <INCHI_KEY>
KSGCNXAZROJSNW-UHFFFAOYSA-N

> <FORMULA>
C19H15NO3S

> <MOLECULAR_WEIGHT>
337.39

> <EXACT_MASS>
337.077264521

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
36.96788720497304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

> <ALOGPS_LOGP>
4.07

> <JCHEM_LOGP>
3.683418127333334

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4308956442628435

> <JCHEM_POLAR_SURFACE_AREA>
60.17

> <JCHEM_REFRACTIVITY>
102.94410000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(ethanesulfonyl)-2-(naphthalen-2-yl)-1,3-benzoxazole

> <JCHEM_VEBER_RULE>
0

$$$$