3B9
  Mrv0541 02241213092D          

 32 35  0  0  0  0            999 V2000
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   -4.8873    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3149   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4583    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439    1.3092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0294    0.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6004   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8873    0.8967    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7439   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6017   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1728    2.1342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -1.0552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9024    0.3737    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1140   -0.3408    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8285   -1.5783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9719    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2574    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5430    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6864    0.8967    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.8967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298    0.4842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8298   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153   -0.7533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4008   -0.3408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  2  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  2  0  0  0  0
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  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  2  0  0  0  0
  4 13  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 13  2  0  0  0  0
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 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 26  1  0  0  0  0
 24 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 32  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  2  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07041

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(CNC(=O)C1=CC=C(OC2=CC=CC=C2)C=C1)C1=NC2=NC(N)=NC(N)=C2C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C24H24N6O2/c1-24(2,19-13-12-18-20(25)29-23(26)30-21(18)28-19)14-27-22(31)15-8-10-17(11-9-15)32-16-6-4-3-5-7-16/h3-13H,14H2,1-2H3,(H,27,31)(H4,25,26,28,29,30)

> <INCHI_KEY>
FDJWFDQRPKKBFA-UHFFFAOYSA-N

> <FORMULA>
C24H24N6O2

> <MOLECULAR_WEIGHT>
428.4864

> <EXACT_MASS>
428.196074042

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0011781487304574011

> <JCHEM_AVERAGE_POLARIZABILITY>
45.27512445757035

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(2-{2,4-diaminopyrido[2,3-d]pyrimidin-7-yl}-2-methylpropyl)-4-phenoxybenzamide

> <ALOGPS_LOGP>
3.80

> <JCHEM_LOGP>
3.864348177000001

> <ALOGPS_LOGS>
-4.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.091944837774115

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.893743646740015

> <JCHEM_PKA_STRONGEST_BASIC>
2.856195537487034

> <JCHEM_POLAR_SURFACE_AREA>
129.04

> <JCHEM_REFRACTIVITY>
125.95790000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.79e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07041

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[2-(2,4-diaminopyrido[2,3-d]pyrimidin-7-yl)-2-methylpropyl]-4-phenoxybenzamide

$$$$