Mrv1909 02282219062D          

 30 32  0  0  0  0            999 V2000
    0.3019    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -5.3625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -5.3625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1269   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5230    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269    1.6500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019    1.6500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  5  4  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  2  0  0  0  0
 12 10  1  0  0  0  0
 13 11  2  0  0  0  0
 14  4  1  0  0  0  0
 17  6  2  0  0  0  0
 17  7  1  0  0  0  0
 17 15  1  0  0  0  0
 18  8  2  0  0  0  0
 18  9  1  0  0  0  0
 19 10  2  0  0  0  0
 19 11  1  0  0  0  0
 20  5  1  0  0  0  0
 20 16  2  0  0  0  0
 21 12  2  0  0  0  0
 21 13  1  0  0  0  0
 22 18  1  0  0  0  0
 23  1  1  0  0  0  0
 23  2  1  0  0  0  0
 23  3  1  0  0  0  0
 23 19  1  0  0  0  0
 24 14  2  0  0  0  0
 24 16  1  0  0  0  0
 25 15  1  0  0  0  0
 26 20  1  0  0  0  0
 26 22  1  0  0  0  0
 27 22  2  0  0  0  0
 30 21  1  0  0  0  0
 30 25  1  0  0  0  0
 30 28  2  0  0  0  0
 30 29  2  0  0  0  0
M  END
> <DATABASE_ID>
DB16761

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)C1=CC=C(C=C1)S(=O)(=O)NCC1=CC=C(C=C1)C(=O)NC1=CN=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H25N3O3S/c1-23(2,3)19-10-12-21(13-11-19)30(28,29)25-15-17-6-8-18(9-7-17)22(27)26-20-5-4-14-24-16-20/h4-14,16,25H,15H2,1-3H3,(H,26,27)

> <INCHI_KEY>
NGQPRVWTFNBUHA-UHFFFAOYSA-N

> <FORMULA>
C23H25N3O3S

> <MOLECULAR_WEIGHT>
423.53

> <EXACT_MASS>
423.161662851

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.001928410044255265

> <JCHEM_AVERAGE_POLARIZABILITY>
46.25168858043736

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(4-tert-butylbenzenesulfonamido)methyl]-N-(pyridin-3-yl)benzamide

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.9466944180000008

> <ALOGPS_LOGS>
-5.63

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.831993860313775

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.3958195348539

> <JCHEM_PKA_STRONGEST_BASIC>
4.368407495841411

> <JCHEM_POLAR_SURFACE_AREA>
88.16

> <JCHEM_REFRACTIVITY>
119.76769999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.95e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tpmpa

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16761

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
STF-31

> <SYNONYMS>
STF 31; STF31

$$$$