Mrv1652306031608522D          

 29 32  0  0  0  0            999 V2000
    0.5329    4.8541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5658    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3399    4.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1469    4.5111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9538    4.3396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7239    2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8989    2.8875    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.8513    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    2.2201    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2088    3.5549    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4223    3.3000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7079    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1368    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  5  4  3  0  0  0  0
  7  6  2  0  0  0  0
  8  6  1  0  0  0  0
  9  7  1  0  0  0  0
 10  5  1  0  0  0  0
 12  2  1  0  0  0  0
 13  8  2  0  0  0  0
 13 12  1  0  0  0  0
 14  9  2  0  0  0  0
 14 13  1  0  0  0  0
 15 11  1  0  0  0  0
 17 16  2  0  0  0  0
 18 16  1  0  0  0  0
 21 19  1  0  0  0  0
 22 12  2  0  0  0  0
 22 15  1  0  0  0  0
 23 14  1  0  0  0  0
 23 15  2  0  0  0  0
 24 17  1  0  0  0  0
 24 19  2  0  0  0  0
 25  3  1  0  0  0  0
 25 17  1  0  0  0  0
 25 20  1  0  0  0  0
 26 10  1  0  0  0  0
 26 16  1  0  0  0  0
 26 19  1  0  0  0  0
 27 11  1  0  0  0  0
 27 18  1  0  0  0  0
 27 20  1  0  0  0  0
 28 18  2  0  0  0  0
 29 20  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM045148

> <DATABASE_NAME>
chemdb

> <SMILES>
CC#CCN1C(Br)=NC2=C1C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3

> <INCHI_KEY>
RCZJXCXNYGHNSR-UHFFFAOYSA-N

> <FORMULA>
C20H17BrN6O2

> <MOLECULAR_WEIGHT>
453.3

> <EXACT_MASS>
452.059637

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
42.54079876088025

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]-2,3,6,7-tetrahydro-1H-purine-2,6-dione

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.4282402879999996

> <ALOGPS_LOGS>
-4.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9416509680034624

> <JCHEM_POLAR_SURFACE_AREA>
84.22

> <JCHEM_REFRACTIVITY>
111.99430000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
8-bromo-7-(but-2-yn-1-yl)-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dione

> <JCHEM_VEBER_RULE>
0

> <NAME>
8-Bromo-7-but-2-ynyl-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

> <CAS>
853029-57-9

$$$$