
 SMR000038563

 66 70  0  0  0  0  0  0  0  0999 V2000
   10.0059    2.9756    1.9789 C   0  0  0  0  0
    8.5554    2.5208    2.0251 C   0  0  0  0  0
    8.0397    2.1812    0.6267 C   0  0  0  0  0
    6.6628    1.7240    0.6159 N   0  0  0  0  0
    6.2423    0.4473    0.8956 C   0  0  0  0  0
    4.9069    0.4453    0.6212 C   0  0  0  0  0
    4.4802    1.6484    0.1762 N   0  0  0  0  0
    5.5497    2.4209    0.1734 C   0  0  0  0  0
    5.5890    3.7231   -0.2433 N   0  0  0  0  0
    5.6452    4.6959    0.8807 C   0  0  0  0  0
    5.4746    6.1568    0.4169 C   0  0  0  0  0
    4.2795    6.4092   -0.4162 N   0  0  0  0  0
    4.3830    5.5090   -1.5851 C   0  0  0  0  0
    4.5155    4.0129   -1.2377 C   0  0  0  0  0
    3.0067    6.1712    0.3126 C   0  0  0  0  0
    2.8451    7.0616    1.5473 C   0  0  0  0  0
    3.3388    6.6939    2.6199 O   0  0  0  0  0
    2.0556    8.2992    1.4654 C   0  0  0  0  0
    1.8850    9.1432    0.3678 C   0  0  0  0  0
    1.0214   10.1515    0.7513 N   0  0  0  0  0
    0.7136   10.0448    2.0915 C   0  0  0  0  0
   -0.0549   10.8699    2.9317 C   0  0  0  0  0
   -0.2156   10.4923    4.2673 C   0  0  0  0  0
    0.3665    9.3277    4.7522 C   0  0  0  0  0
    1.1370    8.5194    3.9111 C   0  0  0  0  0
    1.3289    8.8835    2.5586 C   0  0  0  0  0
    0.5165   11.1998   -0.1133 C   0  0  0  0  0
    2.4937    9.0971   -0.9943 C   0  0  0  0  0
    4.1257   -0.6801    0.7632 N   0  0  0  0  0
    4.7276   -1.8554    1.1935 C   0  0  0  0  0
    4.1279   -2.9189    1.3495 O   0  0  0  0  0
    6.0851   -1.8070    1.4553 N   0  0  0  0  0
    6.9234   -0.7181    1.3421 C   0  0  0  0  0
    8.1180   -0.7867    1.6046 O   0  0  0  0  0
    2.7037   -0.6288    0.4843 C   0  0  0  0  0
   10.3523    3.2479    2.9808 H   0  0  0  0  0
   10.1240    3.8502    1.3303 H   0  0  0  0  0
   10.6532    2.1779    1.6010 H   0  0  0  0  0
    7.9473    3.3101    2.4792 H   0  0  0  0  0
    8.4727    1.6536    2.6893 H   0  0  0  0  0
    8.6472    1.3887    0.1736 H   0  0  0  0  0
    8.1192    3.0501   -0.0352 H   0  0  0  0  0
    6.6226    4.6300    1.3683 H   0  0  0  0  0
    4.8876    4.4524    1.6351 H   0  0  0  0  0
    5.4942    6.8290    1.2813 H   0  0  0  0  0
    6.3583    6.4413   -0.1716 H   0  0  0  0  0
    3.5158    5.6549   -2.2426 H   0  0  0  0  0
    5.2534    5.8144   -2.1805 H   0  0  0  0  0
    3.5421    3.6561   -0.8774 H   0  0  0  0  0
    4.7373    3.4635   -2.1620 H   0  0  0  0  0
    2.9101    5.1363    0.6628 H   0  0  0  0  0
    2.1514    6.3358   -0.3529 H   0  0  0  0  0
   -0.5137   11.7831    2.5676 H   0  0  0  0  0
   -0.8029   11.1187    4.9341 H   0  0  0  0  0
    0.2305    9.0440    5.7925 H   0  0  0  0  0
    1.5966    7.6166    4.3058 H   0  0  0  0  0
    0.3825   10.8054   -1.1233 H   0  0  0  0  0
    1.2385   12.0197   -0.1070 H   0  0  0  0  0
   -0.4556   11.5403    0.2491 H   0  0  0  0  0
    3.5498    8.8254   -0.9363 H   0  0  0  0  0
    2.4664   10.0661   -1.4993 H   0  0  0  0  0
    1.9683    8.3720   -1.6246 H   0  0  0  0  0
    6.5044   -2.6694    1.7632 H   0  0  0  0  0
    2.2492   -1.6225    0.5248 H   0  0  0  0  0
    2.5417   -0.2091   -0.5139 H   0  0  0  0  0
    2.2208    0.0094    1.2313 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  5 33  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 13 48  1  0  0  0
 14 49  1  0  0  0
 14 50  1  0  0  0
 15 16  1  0  0  0
 15 51  1  0  0  0
 15 52  1  0  0  0
 16 18  1  0  0  0
 16 17  2  0  0  0
 18 26  1  0  0  0
 18 19  2  0  0  0
 19 20  1  0  0  0
 19 28  1  0  0  0
 20 21  1  0  0  0
 20 27  1  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 24  2  0  0  0
 23 54  1  0  0  0
 24 25  1  0  0  0
 24 55  1  0  0  0
 25 26  2  0  0  0
 25 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 27 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 30  1  0  0  0
 29 35  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
 32 33  1  0  0  0
 32 63  1  0  0  0
 33 34  2  0  0  0
 35 64  1  0  0  0
 35 65  1  0  0  0
 35 66  1  0  0  0
M  END

>  <Chemical Name>
SMR000038563

>  <PubChem CID>
657692

>  <Formula>
C25H31N7O3

>  <Molecular Weight>
477.569000

>  <IUPAC Name>
8-[4-[2-(1,2-dimethylindol-3-yl)-2-oxoethyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione

>  <XlogP>
2.400

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCN1C2=C(N=C1N3CCN(CC3)CC(=O)C4=C(N(C5=CC=CC=C54)C)C)N(C(=O)NC2=O)C

>  <Isomeric SMILES>
CCCN1C2=C(N=C1N3CCN(CC3)CC(=O)C4=C(N(C5=CC=CC=C54)C)C)N(C(=O)NC2=O)C

>  <InChI Std. ID>
InChI=1S/C25H31N7O3/c1-5-10-32-21-22(29(4)25(35)27-23(21)34)26-24(32)31-13-11-30(12-14-31)15-19(33)20-16(2)28(3)18-9-7-6-8-17(18)20/h6-9H,5,10-15H2,1-4H3,(H,27,34,35)

>  <InChI Key>
AADHGWGGROCAHV-UHFFFAOYSA-N

