54767229
  -OEChem-10051722363D

 41 43  0     0  0  0  0  0  0999 V2000
    1.6005    0.6206    1.1240 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2775    1.3137   -0.0378 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4687    0.4743    1.9002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6408   -2.9620   -1.7373 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2901    2.6026   -0.7201 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9248    1.6352    0.4132 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8048   -0.3723   -0.6703 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4459   -1.1097   -0.7442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8169   -0.6984    0.2471 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5732   -0.7697   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0096    0.0635    0.2614 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7519    3.0656    0.9371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8185    1.6217   -1.1133 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9661    0.6895   -1.5609 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1549    1.1288   -0.6422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6716   -1.7636    1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2748    1.0688    0.8461 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1389    1.4386   -1.5467 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5307   -2.2048   -1.5889 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7340   -1.5248   -0.1296 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0217   -0.2624    1.1787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -2.0734    2.0552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8604   -1.3243    2.0692 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7164   -2.6013   -1.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3355    1.9436   -0.6852 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8276    3.1084    2.0304 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    3.7181    0.5461 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1315    0.6848   -1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4785    2.3877   -1.5431 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8119    1.8780   -1.4589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7904    3.4993    0.6386 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1942    0.9417   -2.2837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7764   -2.3794    1.1810 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2466    2.2607   -2.2508 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3121   -2.5252   -2.1950 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6334   -1.3510    0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9547    0.2937    1.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5629   -2.8997    2.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6507   -1.5664    2.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5927   -3.2287   -1.1284 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1345    0.9515    0.2727 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 17  1  0  0  0  0
  2 41  1  0  0  0  0
  3 17  2  0  0  0  0
  4 19  2  0  0  0  0
  4 24  1  0  0  0  0
  5 25  3  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  2  0  0  0  0
  8 10  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  2  0  0  0  0
 10 20  1  0  0  0  0
 11 15  1  0  0  0  0
 11 21  2  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 31  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 18  2  0  0  0  0
 15 25  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 24  2  0  0  0  0
 20 36  1  0  0  0  0
 21 23  1  0  0  0  0
 21 37  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11873

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(SC1=CC=NC=C1C1=C2C=CC=CC2=C(C=C1)C#N)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N2O2S/c1-20(2,19(23)24)25-18-9-10-22-12-17(18)16-8-7-13(11-21)14-5-3-4-6-15(14)16/h3-10,12H,1-2H3,(H,23,24)

> <INCHI_KEY>
YYBOLPLTQDKXPM-UHFFFAOYSA-N

> <FORMULA>
C20H16N2O2S

> <MOLECULAR_WEIGHT>
348.42

> <EXACT_MASS>
348.093248937

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
35.90984578362849

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{[3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl}-2-methylpropanoic acid

> <ALOGPS_LOGP>
4.40

> <JCHEM_LOGP>
3.12333572338411

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.593454445083701

> <JCHEM_PKA_STRONGEST_BASIC>
4.798501533008435

> <JCHEM_POLAR_SURFACE_AREA>
73.97999999999999

> <JCHEM_REFRACTIVITY>
99.40740000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.71e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-{[3-(4-cyanonaphthalen-1-yl)pyridin-4-yl]sulfanyl}-2-methylpropanoic acid

> <JCHEM_VEBER_RULE>
0

$$$$