196970
  -OEChem-10051722473D

 36 38  0     0  0  0  0  0  0999 V2000
    2.6263    1.7878    0.0882 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6065    2.3294   -0.8346 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8536    1.8815    1.5174 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0735    2.4231   -0.3051 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0439    0.9001   -1.8827 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0845   -1.4078   -0.9920 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9862   -3.8187    2.1269 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0180    1.1244   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1557    0.5193    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0841    1.8100    0.2603 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3742    0.6011    1.4032 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8637   -0.0753   -1.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3217    1.8779    1.6360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4485    1.2837    2.2008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1556    0.1758   -2.2205 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4319    0.0759   -0.3169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5605   -0.0123    2.0789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9810   -0.7997    0.6541 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7348   -0.3510   -1.5970 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8280   -2.1486    0.3339 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0850   -0.8080   -1.0262 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5817   -1.7000   -1.9171 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1283   -2.5989   -0.9517 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3637   -3.0698    1.3228 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9577    2.7540   -1.2717 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3416    1.2205   -2.5349 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3645    2.4126    2.2883 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5960    1.3637    3.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3380   -0.0941   -3.2518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5690   -1.0953    1.9190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5540    0.1590    3.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4860    0.4194    1.6846 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7475   -0.4555    1.6580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0801    0.3340   -2.3649 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8131   -2.0500   -2.9189 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0133   -3.6471   -1.2168 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  4 10  1  0  0  0  0
  4 25  1  0  0  0  0
  5  8  1  0  0  0  0
  5 15  1  0  0  0  0
  5 26  1  0  0  0  0
  6 21  3  0  0  0  0
  7 24  3  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 17  1  0  0  0  0
 12 15  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 22  1  0  0  0  0
 19 34  1  0  0  0  0
 20 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 23  2  0  0  0  0
 22 35  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12505

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C2C(=CNC2=C(NS(=O)(=O)C2=CC=CC(=C2)C#N)C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C17H12N4O2S/c1-11-5-6-15(17-16(11)13(9-19)10-20-17)21-24(22,23)14-4-2-3-12(7-14)8-18/h2-7,10,20-21H,1H3

> <INCHI_KEY>
LWGUASZLXHYWIV-UHFFFAOYSA-N

> <FORMULA>
C17H12N4O2S

> <MOLECULAR_WEIGHT>
336.37

> <EXACT_MASS>
336.068096816

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_POLARIZABILITY>
34.33081913746003

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzene-1-sulfonamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.7852868589999997

> <ALOGPS_LOGS>
-4.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.31152046765408

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.115673012600822

> <JCHEM_POLAR_SURFACE_AREA>
109.53999999999999

> <JCHEM_REFRACTIVITY>
90.46110000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.85e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-cyano-N-(3-cyano-4-methyl-1H-indol-7-yl)benzenesulfonamide

> <JCHEM_VEBER_RULE>
0

$$$$