
 NCGC00090226-01

 75 78  0  0  0  0  0  0  0  0999 V2000
    0.8205   -0.7818   -1.7197 C   0  0  0  0  0
    2.1733   -0.1005   -1.9764 C   0  0  0  0  0
    2.0687    0.9741   -3.0741 C   0  0  0  0  0
    1.3576    2.2391   -2.6007 C   0  0  0  0  0
    1.9468    2.7402   -1.2881 C   0  0  0  0  0
    2.0183    1.6204   -0.2501 C   0  0  0  0  0
    2.7403    0.4202   -0.7117 N   0  0  0  0  0
    4.1997    0.6107   -0.8112 C   0  0  0  0  0
    4.8516    0.7702    0.5631 C   0  0  0  0  0
    6.3613    0.9961    0.4599 C   0  0  0  0  0
    6.9018    1.3487    1.7608 N   0  0  0  0  0
    7.2011    0.4079    2.7158 C   0  0  0  0  0
    7.5469    1.1223    3.8448 C   0  0  0  0  0
    7.8548    0.3838    5.0131 C   0  0  0  0  0
    7.8353   -0.9782    4.8819 N   0  0  0  0  0
    7.4796   -1.5579    3.7121 C   0  0  0  0  0
    7.1355   -0.9243    2.5765 N   0  0  0  0  0
    7.4549   -3.0558    3.6745 C   0  0  0  0  0
    8.1867    0.9381    6.2501 N   0  0  0  0  0
    8.5746    0.0159    7.3227 C   0  0  0  0  0
   10.0634   -0.3304    7.2285 C   0  0  0  0  0
   10.4363   -1.1509    8.3413 O   0  0  0  0  0
   11.8284   -1.4385    8.3230 C   0  0  0  0  0
    7.5731    2.2115    6.6465 C   0  0  0  0  0
    6.0962    2.0578    7.0346 C   0  0  0  0  0
    5.5992    3.3077    7.5244 O   0  0  0  0  0
    4.2511    3.1984    7.9606 C   0  0  0  0  0
    7.5206    2.4705    3.5638 N   0  0  0  0  0
    7.1439    2.6008    2.2988 C   0  0  0  0  0
    7.0746    3.9098    1.6264 C   0  0  0  0  0
    8.0193    4.8866    1.9871 C   0  0  0  0  0
    8.0044    6.1602    1.4127 C   0  0  0  0  0
    7.0385    6.4809    0.4648 C   0  0  0  0  0
    6.0825    5.5342    0.1059 C   0  0  0  0  0
    6.0933    4.2627    0.6921 C   0  0  0  0  0
    0.9142   -1.5497   -0.9434 H   0  0  0  0  0
    0.4669   -1.2780   -2.6302 H   0  0  0  0  0
    0.0413   -0.0807   -1.4066 H   0  0  0  0  0
    2.8258   -0.8997   -2.3529 H   0  0  0  0  0
    1.5475    0.5698   -3.9499 H   0  0  0  0  0
    3.0770    1.2428   -3.4138 H   0  0  0  0  0
    1.4366    3.0196   -3.3659 H   0  0  0  0  0
    0.2885    2.0363   -2.4672 H   0  0  0  0  0
    2.9450    3.1578   -1.4652 H   0  0  0  0  0
    1.3317    3.5605   -0.9005 H   0  0  0  0  0
    2.4450    2.0137    0.6773 H   0  0  0  0  0
    0.9984    1.3333    0.0338 H   0  0  0  0  0
    4.4544    1.4615   -1.4528 H   0  0  0  0  0
    4.6505   -0.2764   -1.2749 H   0  0  0  0  0
    4.6524   -0.1247    1.1674 H   0  0  0  0  0
    4.4106    1.6078    1.1117 H   0  0  0  0  0
    6.6189    1.7841   -0.2524 H   0  0  0  0  0
    6.8683    0.0871    0.1155 H   0  0  0  0  0
    7.7079   -3.4795    4.6510 H   0  0  0  0  0
    8.1773   -3.4216    2.9389 H   0  0  0  0  0
    6.4563   -3.4046    3.3947 H   0  0  0  0  0
    7.9599   -0.8934    7.3407 H   0  0  0  0  0
    8.3996    0.4779    8.3038 H   0  0  0  0  0
   10.6561    0.5926    7.2461 H   0  0  0  0  0
   10.2804   -0.8629    6.2956 H   0  0  0  0  0
   12.0541   -2.1007    9.1627 H   0  0  0  0  0
   12.4079   -0.5176    8.4387 H   0  0  0  0  0
   12.1058   -1.9445    7.3933 H   0  0  0  0  0
    7.6892    2.9889    5.8852 H   0  0  0  0  0
    8.1201    2.6176    7.5083 H   0  0  0  0  0
    5.9913    1.2987    7.8189 H   0  0  0  0  0
    5.5013    1.7452    6.1689 H   0  0  0  0  0
    3.9041    4.1914    8.2586 H   0  0  0  0  0
    4.1862    2.5325    8.8264 H   0  0  0  0  0
    3.6101    2.8314    7.1534 H   0  0  0  0  0
    8.7743    4.6561    2.7382 H   0  0  0  0  0
    8.7422    6.8988    1.7160 H   0  0  0  0  0
    7.0218    7.4723    0.0194 H   0  0  0  0  0
    5.3153    5.7907   -0.6199 H   0  0  0  0  0
    5.3003    3.5775    0.4182 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  7  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  3 41  1  0  0  0
  4  5  1  0  0  0
  4 42  1  0  0  0
  4 43  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
  6 46  1  0  0  0
  6 47  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 48  1  0  0  0
  8 49  1  0  0  0
  9 10  1  0  0  0
  9 50  1  0  0  0
  9 51  1  0  0  0
 10 11  1  0  0  0
 10 52  1  0  0  0
 10 53  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 28  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 18  1  0  0  0
 18 54  1  0  0  0
 18 55  1  0  0  0
 18 56  1  0  0  0
 19 24  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 57  1  0  0  0
 20 58  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 23 62  1  0  0  0
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 24 25  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  1  0  0  0
 25 66  1  0  0  0
 25 67  1  0  0  0
 26 27  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
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 28 29  2  0  0  0
 29 30  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 71  1  0  0  0
 32 33  2  0  0  0
 32 72  1  0  0  0
 33 34  1  0  0  0
 33 73  1  0  0  0
 34 35  2  0  0  0
 34 74  1  0  0  0
 35 75  1  0  0  0
M  END

>  <Chemical Name>
NCGC00090226-01

>  <PubChem CID>
6605133

>  <Formula>
C27H40N6O2

>  <Molecular Weight>
480.657000

>  <IUPAC Name>
N,N-bis(2-methoxyethyl)-2-methyl-9-[3-(2-methylpiperidin-1-yl)propyl]-8-phenylpurin-6-amine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1CCCCN1CCCN2C3=C(C(=NC(=N3)C)N(CCOC)CCOC)N=C2C4=CC=CC=C4

>  <Isomeric SMILES>
CC1CCCCN1CCCN2C3=C(C(=NC(=N3)C)N(CCOC)CCOC)N=C2C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C27H40N6O2/c1-21-11-8-9-14-31(21)15-10-16-33-25(23-12-6-5-7-13-23)30-24-26(28-22(2)29-27(24)33)32(17-19-34-3)18-20-35-4/h5-7,12-13,21H,8-11,14-20H2,1-4H3

>  <InChI Key>
ABMJYLFGDCMIQT-UHFFFAOYSA-N

