Mrv1652310211600332D          

 31 32  0  0  0  0            999 V2000
    5.2908   -6.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -6.5946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -7.3091    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -5.8801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2283   -5.8801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8158   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -5.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5783   -4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9908   -3.7367    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7533   -4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -5.1186    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -4.8637    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5162   -4.0387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2684   -3.7837    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1837   -3.5538    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -3.8893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0236   -4.7098    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.0259   -3.2550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9397   -2.4346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1860   -2.0990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5186   -2.5839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7649   -2.2484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6071   -1.9496    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3608   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7796   -3.5906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4470   -3.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4658   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0533   -4.4512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -5.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
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 13 14  2  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 23  1  0  0  0  0
 23 24  1  0  0  0  0
 21 25  1  0  0  0  0
 25 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
  4 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12482

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=C(OC)C=C(C(=O)NC2=NC(=CS2)C(=O)NCCN(C(C)C)C(C)C)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)

> <INCHI_KEY>
TWHZNAUBXFZMCA-UHFFFAOYSA-N

> <FORMULA>
C21H30N4O5S

> <MOLECULAR_WEIGHT>
450.55

> <EXACT_MASS>
450.193691256

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
48.33130381211504

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{2-[bis(propan-2-yl)amino]ethyl}-2-(2-hydroxy-4,5-dimethoxybenzamido)-1,3-thiazole-4-carboxamide

> <ALOGPS_LOGP>
3.12

> <JCHEM_LOGP>
1.6182430324859494

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
11.964438256917223

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.244008929428393

> <JCHEM_PKA_STRONGEST_BASIC>
9.622909209027906

> <JCHEM_POLAR_SURFACE_AREA>
113.02000000000002

> <JCHEM_REFRACTIVITY>
121.13749999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.91e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
acotiamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12482

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Acotiamide

> <SYNONYMS>
Acotiamide

$$$$