Mrv1909 07252216322D          

 33 37  0  0  0  0            999 V2000
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   -2.5867    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5867    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    2.8025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    3.6275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    3.8824    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3731    2.5476    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    3.2150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    3.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7617    4.6440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    2.5005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    1.7861    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3492    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1742    1.0716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5867    1.7861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3007   -1.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3007   -3.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3007   -4.6441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1117   -3.9296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  1  6  1  0  0  0  0
  7  6  1  0  0  0  0
  5  6  2  0  0  0  0
  9  5  1  0  0  0  0
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 17 18  2  0  0  0  0
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 27 28  1  0  0  0  0
 29 28  1  0  0  0  0
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 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 29 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16851

> <DATABASE_NAME>
drugbank

> <SMILES>
N#CC(C1=NC2=C(S1)C=CC=C2)C1=CC=NC(OCC2=CC=C(CN3CCOCC3)C=C2)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C25H23N5O2S/c26-15-20(24-28-22-3-1-2-4-23(22)33-24)21-9-10-27-25(29-21)32-17-19-7-5-18(6-8-19)16-30-11-13-31-14-12-30/h1-10,20H,11-14,16-17H2

> <INCHI_KEY>
XCPPIJCBCWUBNT-UHFFFAOYSA-N

> <FORMULA>
C25H23N5O2S

> <MOLECULAR_WEIGHT>
457.55

> <EXACT_MASS>
457.157246175

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.4439074044984893

> <JCHEM_AVERAGE_POLARIZABILITY>
49.09103843228446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(1,3-benzothiazol-2-yl)-2-[2-({4-[(morpholin-4-yl)methyl]phenyl}methoxy)pyrimidin-4-yl]acetonitrile

> <ALOGPS_LOGP>
3.84

> <JCHEM_LOGP>
4.294328214333334

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.390896495108189

> <JCHEM_PKA_STRONGEST_BASIC>
6.909285463676007

> <JCHEM_POLAR_SURFACE_AREA>
84.16

> <JCHEM_REFRACTIVITY>
126.49359999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-{2-methyl-5-[(methylamino)methyl]phenyl}-4-[(4-phenylquinazolin-2-yl)amino]benzamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16851

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bentamapimod

> <SYNONYMS>
Bentamapimod

$$$$