Mrv1652306031608522D          

 46 52  0  0  1  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
   -1.4576   -0.6721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7432   -1.0846    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
    0.6614    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2489    2.8875    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
   -1.4576    0.1529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287   -0.6721    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
    1.4864    3.6020    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
    1.4864    2.1730    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
    0.6614    2.1730    0.0000 C   0  0  2  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
   -0.7432    0.5654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0287    0.1529    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
   -0.5716    1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5844    0.7049    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
    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
    1.8989    2.8875    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
    0.2489    1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1237    1.9854    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3914    0.5334    0.0000 O   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
   -0.1636    2.1730    0.0000 H   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
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 12  8  1  0  0  0  0
 13  6  1  0  0  0  0
 14  7  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  1  0  0  0  0
 17  5  1  0  0  0  0
 20  2  1  0  0  0  0
 21 11  1  0  0  0  0
 21 18  1  0  0  0  0
 22 12  2  0  0  0  0
 22 20  1  0  0  0  0
 23 13  2  0  0  0  0
 24 14  2  0  0  0  0
 24 23  1  0  0  0  0
 25 15  2  0  0  0  0
 25 22  1  0  0  0  0
 26 19  1  0  0  0  0
 28 27  2  0  0  0  0
 29 23  1  0  0  0  0
 30 24  1  0  0  0  0
 31 27  1  0  0  0  0
 34 20  2  0  0  0  0
 34 26  1  0  0  0  0
 35 25  1  0  0  0  0
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 36 28  1  0  0  0  0
 36 32  2  0  0  0  0
 37  3  1  0  0  0  0
 37 28  1  0  0  0  0
 37 33  1  0  0  0  0
 38 16  1  0  0  0  0
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 38 32  1  0  0  0  0
 39 17  1  0  0  0  0
 39 27  1  0  0  0  0
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 40 31  1  0  0  0  0
 40 33  1  0  0  0  0
 21 41  1  6  0  0  0
 41 29  1  0  0  0  0
 41 30  1  0  0  0  0
 42 29  2  0  0  0  0
 43 30  2  0  0  0  0
 44 31  2  0  0  0  0
 45 33  2  0  0  0  0
 21 46  1  1  0  0  0
M  END
> <DATABASE_ID>
CHEM045155

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@]1(CCCN(C1)C1=NC2=C(N1CC#CC)C(=O)N(CC1=NC3=CC=CC=C3C(C)=N1)C(=O)N2C)N1C(=O)C2=CC=CC=C2C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C33H30N8O4/c1-4-5-17-39-27-28(37(3)33(45)40(31(27)44)19-26-34-20(2)22-12-8-9-15-25(22)35-26)36-32(39)38-16-10-11-21(18-38)41-29(42)23-13-6-7-14-24(23)30(41)43/h6-9,12-15,21H,10-11,16-19H2,1-3H3/t21-/m1/s1

> <INCHI_KEY>
OXVXJPINFRNEPM-OAQYLSRUSA-N

> <FORMULA>
C33H30N8O4

> <MOLECULAR_WEIGHT>
602.655

> <EXACT_MASS>
602.239001478

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
75

> <JCHEM_AVERAGE_POLARIZABILITY>
64.34598178601789

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
3.95

> <JCHEM_LOGP>
4.180072080333335

> <ALOGPS_LOGS>
-4.59

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.9423391137892962

> <JCHEM_POLAR_SURFACE_AREA>
124.84

> <JCHEM_REFRACTIVITY>
167.72510000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.56e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

> <NAME>
7-But-2-ynyl-8-[(R)-3-(1,3-dioxo-1,3-dihydro-isoindol-2-yl)-piperidin-1-yl]-3-methyl-1-(4-methyl-quinazolin-2-ylmethyl)-3,7-dihydro-purine-2,6-dione

$$$$