Mrv1652310201622372D          

 36 41  0  0  0  0            999 V2000
    0.4402    5.2104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2686    4.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0971    3.5965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0756    4.2319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8826    4.0604    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5383    4.5750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0904    3.9619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8973    4.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1523    4.9180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6003    5.5311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    5.3596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9593    5.0895    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    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
   -4.2868    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    3.7125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1153    5.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2948    5.8432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8823    6.5577    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6673    6.3701    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
   -1.4289    2.4750    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    2.4750    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
    0.7145    1.2375    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
   -0.7145    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  4  5  3  0  0  0  0
  2  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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  6 11  1  0  0  0  0
  9 12  1  0  0  0  0
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 22 23  1  0  0  0  0
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 23 26  1  0  0  0  0
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 27 36  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11651

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)N(C2=C1C=NC1=CC=C(C=C21)C1=CN=C2C=CC=CC2=C1)C1=CC=C(C=C1)C(C)(C)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C30H23N5O/c1-30(2,18-31)22-9-11-23(12-10-22)35-28-24-15-19(21-14-20-6-4-5-7-25(20)32-16-21)8-13-26(24)33-17-27(28)34(3)29(35)36/h4-17H,1-3H3

> <INCHI_KEY>
JOGKUKXHTYWRGZ-UHFFFAOYSA-N

> <FORMULA>
C30H23N5O

> <MOLECULAR_WEIGHT>
469.548

> <EXACT_MASS>
469.190260381

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
59

> <JCHEM_AVERAGE_POLARIZABILITY>
51.349255800368084

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)-1H,2H,3H-imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile

> <ALOGPS_LOGP>
4.65

> <JCHEM_LOGP>
5.650599006666667

> <ALOGPS_LOGS>
-4.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
4.070342493234384

> <JCHEM_POLAR_SURFACE_AREA>
73.12

> <JCHEM_REFRACTIVITY>
138.34539999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.63e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methyl-2-{4-[3-methyl-2-oxo-8-(quinolin-3-yl)imidazo[4,5-c]quinolin-1-yl]phenyl}propanenitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11651

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Dactolisib

> <SYNONYMS>
Dactolisib

$$$$