11397521
  -OEChem-10051722333D

 60 63  0     0  0  0  0  0  0999 V2000
    6.4164    2.1727    0.5217 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4389    2.0595    1.5437 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4642    3.2359   -0.4629 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4266    1.2523   -2.1519 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5269    0.9403   -0.4872 O   0  0  0  0  0  0  0  0  0  0  0  0
   -9.1445    0.6262    0.6495 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7344   -0.6173   -0.9012 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8508   -0.8341   -1.2730 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2687    1.7953    1.0118 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1050   -0.1182    0.0777 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7893    0.6408   -0.3419 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6906    1.9982    0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    0.5063   -1.1784 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8361    2.2345    1.3368 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3299    0.6169   -0.3372 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5926    0.4511   -1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0710   -1.5618    0.1450 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5059   -0.8894   -1.6631 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7821   -2.6820   -0.1980 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.2853    1.4234 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6661   -0.1331   -1.0643 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1065   -3.5909    0.8091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9856   -2.1941    2.4307 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2227   -2.9715   -1.5965 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8860   -0.0595    1.7839 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7083   -3.3468    2.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1553   -0.4636   -0.8682 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2196   -1.2972   -1.1688 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3400    0.7243   -0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5057   -0.9324   -0.7704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6260    1.0891    0.2178 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7088    0.2608   -0.0771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0327    0.6362    0.3330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5659    1.7368    1.1770 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8647   -0.1084    0.4454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6803    2.8033   -0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7490    2.0888    0.9116 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0741   -0.4565   -1.7005 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0845    1.2762   -1.9608 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7527    3.2209    1.8032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8435    1.4777    2.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2229    0.5447   -0.9654 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3719   -0.1770    0.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3172   -1.9681   -1.6840 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6377   -0.5378   -2.6923 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6711   -4.4920    0.5844 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6802   -2.0183    3.4588 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2156   -4.0518   -1.7829 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5774   -2.5310   -2.3599 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2434   -2.6100   -1.7497 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1332    0.8059    1.1759 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1111    0.2383    2.8154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1869   -0.2665    1.7336 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9611   -4.0545    2.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -9.2179    2.4425    1.6680 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
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M  END
> <DATABASE_ID>
DB11701

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC(C)=C1N(CC(=O)NC1=CC=C(C=C1)C1=NOC=N1)C(=O)C1CCS(=O)(=O)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C24H26N4O5S/c1-16-4-3-5-17(2)22(16)28(24(30)19-10-12-34(31,32)13-11-19)14-21(29)26-20-8-6-18(7-9-20)23-25-15-33-27-23/h3-9,15,19H,10-14H2,1-2H3,(H,26,29)

> <INCHI_KEY>
MNHNIVNAFBSLLX-UHFFFAOYSA-N

> <FORMULA>
C24H26N4O5S

> <MOLECULAR_WEIGHT>
482.56

> <EXACT_MASS>
482.162391127

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
49.338306503650735

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[N-(2,6-dimethylphenyl)-1-(1,1-dioxo-1lambda6-thian-4-yl)formamido]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide

> <ALOGPS_LOGP>
2.03

> <JCHEM_LOGP>
2.6129528906666657

> <ALOGPS_LOGS>
-3.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.463931546028778

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.186671852548661

> <JCHEM_PKA_STRONGEST_BASIC>
-2.007146550059687

> <JCHEM_POLAR_SURFACE_AREA>
122.47

> <JCHEM_REFRACTIVITY>
140.6136

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[N-(2,6-dimethylphenyl)-1-(1,1-dioxo-1lambda6-thian-4-yl)formamido]-N-[4-(1,2,4-oxadiazol-3-yl)phenyl]acetamide

> <JCHEM_VEBER_RULE>
0

$$$$