Mrv1909 10061915382D          

 33 36  0  0  0  0            999 V2000
   -4.1699    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    1.3602    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5975    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1168    0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8313    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    1.3602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9747    1.7727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0610    2.5932    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8679    2.7647    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2804    2.0502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7284    1.4371    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8999    0.6302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5458   -0.7022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2602   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3120    0.1227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0265    0.5352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410    0.1227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7410   -0.7022    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -1.1147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554   -2.7647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2804   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6304   -1.9397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4554    0.5352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
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 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
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 16 17  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  1  0  0  0  0
 12 19  1  0  0  0  0
 19 20  2  0  0  0  0
  9 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
  7 24  1  0  0  0  0
 24 25  2  0  0  0  0
  4 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 26 33  2  0  0  0  0
  2 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB15498

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=CC(=CC=C1NC1=NC=C2C=C(C)N=C(NCC(C)(C)C)C2=N1)C1=NN=CN1C

> <INCHI_IDENTIFIER>
InChI=1S/C24H30N8O/c1-7-33-19-11-16(22-31-27-14-32(22)6)8-9-18(19)29-23-25-12-17-10-15(2)28-21(20(17)30-23)26-13-24(3,4)5/h8-12,14H,7,13H2,1-6H3,(H,26,28)(H,25,29,30)

> <INCHI_KEY>
SGWLRDAOCLITOM-UHFFFAOYSA-N

> <FORMULA>
C24H30N8O

> <MOLECULAR_WEIGHT>
446.559

> <EXACT_MASS>
446.254257618

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
63

> <JCHEM_AVERAGE_POLARIZABILITY>
50.908603446509304

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N8-(2,2-dimethylpropyl)-N2-[2-ethoxy-4-(4-methyl-4H-1,2,4-triazol-3-yl)phenyl]-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine

> <ALOGPS_LOGP>
4.16

> <JCHEM_LOGP>
3.5156730816666664

> <ALOGPS_LOGS>
-4.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.31516210021602

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.816108033032927

> <JCHEM_PKA_STRONGEST_BASIC>
4.505701348030803

> <JCHEM_POLAR_SURFACE_AREA>
102.67

> <JCHEM_REFRACTIVITY>
142.698

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB15498

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
BOS172722

$$$$