3001386
  -OEChem-10061700263D

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    7.2277   -3.1637   -0.3444 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.5157   -0.7154   -0.5485 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8577   -1.3285    1.3483 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2481   -4.8510   -1.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1321   -3.3481   -2.2132 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3194   -4.7703    1.1047 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1257   -3.5432    1.5171 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13608

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$