Mrv1652306031607282D          

 28 29  0  0  0  0            999 V2000
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   -7.8592   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8579   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8592   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 15 13  1  0  0  0  0
 16 14  1  0  0  0  0
 17  1  1  0  0  0  0
 17  2  1  0  0  0  0
 17 13  1  0  0  0  0
 18  3  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
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 20  8  1  0  0  0  0
 21  9  2  0  0  0  0
 21 10  1  0  0  0  0
 22 11  2  0  0  0  0
 22 12  1  0  0  0  0
 24 19  1  0  0  0  0
 24 23  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 15  1  0  0  0  0
 26 21  1  0  0  0  0
 27 16  1  0  0  0  0
 27 22  1  0  0  0  0
 28 23  2  0  0  0  0
M  END
> <DATABASE_ID>
DB13608

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)CCOC1=CC=C(NC(=S)NC2=CC=C(OCCC(C)C)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H32N2O2S/c1-17(2)13-15-26-21-9-5-19(6-10-21)24-23(28)25-20-7-11-22(12-8-20)27-16-14-18(3)4/h5-12,17-18H,13-16H2,1-4H3,(H2,24,25,28)

> <INCHI_KEY>
BWBONKHPVHMQHE-UHFFFAOYSA-N

> <FORMULA>
C23H32N2O2S

> <MOLECULAR_WEIGHT>
400.58

> <EXACT_MASS>
400.218449452

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
47.33625812770277

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-bis[4-(3-methylbutoxy)phenyl]thiourea

> <ALOGPS_LOGP>
5.70

> <JCHEM_LOGP>
6.915018435999999

> <ALOGPS_LOGS>
-6.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.042643107214786

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.622433007072562

> <JCHEM_PKA_STRONGEST_BASIC>
-4.534479521890145

> <JCHEM_POLAR_SURFACE_AREA>
42.519999999999996

> <JCHEM_REFRACTIVITY>
123.8145

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.98e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
isoxyl

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13608

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tiocarlide

> <SYNONYMS>
Tiocarlide

$$$$