Mrv1909 01102020192D          

 27 30  0  0  0  0            999 V2000
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   -1.3746   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0398   -2.2816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1197   -1.4968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2946   -1.4969    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7557   -1.6873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1427   -2.2394    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842   -0.8803    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3579   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -0.6253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1864   -1.1774    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7449   -2.5365    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.1057   -0.0674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -2.3502   -0.7699    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.9774    2.0559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3829    1.3374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524    2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9636    0.6270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.0919    1.3615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3968    2.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  5  4  1  0  0  0  0
  7  6  1  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 11 10  1  0  0  0  0
  9 12  2  0  0  0  0
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  4 13  1  0  0  0  0
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 25 26  1  0  0  0  0
 21 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB06395

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC(C)=C(OC2=CC=CC=C2C2=CSC(N=C3NCCCN3)=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H22N4OS/c1-14-8-9-18(15(2)12-14)26-19-7-4-3-6-16(19)17-13-27-21(24-17)25-20-22-10-5-11-23-20/h3-4,6-9,12-13H,5,10-11H2,1-2H3,(H2,22,23,24,25)

> <INCHI_KEY>
TYBHXIFFPVFXQW-UHFFFAOYSA-N

> <FORMULA>
C21H22N4OS

> <MOLECULAR_WEIGHT>
378.49

> <EXACT_MASS>
378.151432518

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0003839030464958

> <JCHEM_AVERAGE_POLARIZABILITY>
41.124793549551676

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine

> <ALOGPS_LOGP>
4.55

> <JCHEM_LOGP>
4.792493401333333

> <ALOGPS_LOGS>
-5.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.85894829313454

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.85894829313453

> <JCHEM_PKA_STRONGEST_BASIC>
6.543313980558725

> <JCHEM_POLAR_SURFACE_AREA>
58.540000000000006

> <JCHEM_REFRACTIVITY>
110.3471

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.54e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{4-[2-(2,4-dimethylphenoxy)phenyl]-1,3-thiazol-2-yl}-1,3-diazinan-2-imine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06395

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Abafungin

> <SYNONYMS>
Abafungin; Abafungina; Abafungine; Abafunginum

> <INTERNATIONAL_BRANDS>
Abasol

$$$$