4236
  -OEChem-10051719223D

 34 35  0     1  0  0  0  0  0999 V2000
   -0.9501   -1.3296   -0.4483 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6587   -2.7047    0.0393 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0124   -1.4111   -1.2303 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3180   -2.0980    0.9414 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2271   -0.2123    0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0707    1.2358    0.2451 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -0.5968    0.1666 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4087   -0.7168    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0765    2.1287    1.3065 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4159   -1.1686    1.1803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4967    1.6972   -1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2013   -0.3573   -1.0852 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2023    3.4830    1.1225 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7423   -1.5194    0.9291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7755    3.0515   -1.1845 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5277   -0.7082   -1.3365 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6282    3.9444   -0.1231 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2982   -1.2893   -0.3294 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6479   -1.4286   -0.0566 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0248   -0.4437    1.4975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2674   -0.8543    1.4980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5699    0.3456    0.2256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4092    1.7839    2.2820 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9940   -1.3531    2.1633 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6083    1.0390   -1.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6198    0.0793   -1.8892 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0871    4.1785    1.9487 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3423   -1.9722    1.7131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1036    3.4118   -2.1551 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9598   -0.5323   -2.3173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8442    4.9990   -0.2667 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3308   -1.5633   -0.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1667   -2.6164    0.7398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0022   -2.1050    1.9058 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  5  1  0  0  0  0
  1  8  1  0  0  0  0
  3 19  2  0  0  0  0
  4 19  1  0  0  0  0
  4 33  1  0  0  0  0
  4 34  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 20  1  0  0  0  0
  6  9  2  0  0  0  0
  6 11  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 13  1  0  0  0  0
  9 23  1  0  0  0  0
 10 14  1  0  0  0  0
 10 24  1  0  0  0  0
 11 15  2  0  0  0  0
 11 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 26  1  0  0  0  0
 13 17  2  0  0  0  0
 13 27  1  0  0  0  0
 14 18  2  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00745

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC(=O)CS(=O)C(C1=CC=CC=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H15NO2S/c16-14(17)11-19(18)15(12-7-3-1-4-8-12)13-9-5-2-6-10-13/h1-10,15H,11H2,(H2,16,17)

> <INCHI_KEY>
YFGHCGITMMYXAQ-UHFFFAOYSA-N

> <FORMULA>
C15H15NO2S

> <MOLECULAR_WEIGHT>
273.35

> <EXACT_MASS>
273.082349419

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.014256012395424065

> <JCHEM_AVERAGE_POLARIZABILITY>
28.71469098957099

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-diphenylmethanesulfinylacetamide

> <ALOGPS_LOGP>
1.75

> <JCHEM_LOGP>
1.5328344403333334

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.250292754554497

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.839766037769785

> <JCHEM_PKA_STRONGEST_BASIC>
-4.362637432497151

> <JCHEM_POLAR_SURFACE_AREA>
60.16

> <JCHEM_REFRACTIVITY>
77.38860000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.22e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$