
 CHEMBL67026

 45 49  0  0  0  0  0  0  0  0999 V2000
   -1.7751    2.1194    0.0764 C   0  0  0  0  0
   -2.4577    0.9778    0.4215 C   0  0  0  0  0
   -1.6014   -0.0661    0.5583 O   0  0  0  0  0
   -0.3414    0.4027    0.2986 C   0  0  0  0  0
   -0.4095    1.7509   -0.0015 C   0  0  0  0  0
    0.9044   -0.4215    0.3275 C   0  0  0  0  0
    0.8919   -1.7388    0.6104 N   0  0  0  0  0
    2.2031   -2.0341    0.4991 N   0  0  0  0  0
    2.9281   -0.9322    0.1487 C   0  0  0  0  0
    2.1522    0.1149    0.0404 N   0  0  0  0  0
    4.3535   -1.1396   -0.0607 C   0  0  0  0  0
    4.7737   -2.4422    0.1079 C   0  0  0  0  0
    4.0450   -3.5512    0.4496 N   0  0  0  0  0
    2.7609   -3.3346    0.6558 C   0  0  0  0  0
    1.9172   -4.3586    1.0093 N   0  0  0  0  0
    6.1152   -2.4020   -0.1727 N   0  0  0  0  0
    6.5625   -1.1534   -0.4797 N   0  0  0  0  0
    5.4637   -0.3870   -0.4138 C   0  0  0  0  0
    7.0293   -3.5264   -0.2111 C   0  0  0  0  0
    6.9439   -4.3289   -1.5107 C   0  0  0  0  0
    7.3610   -3.5091   -2.7346 C   0  0  0  0  0
    7.3158   -4.3240   -4.0042 C   0  0  0  0  0
    6.1188   -4.4440   -4.7249 C   0  0  0  0  0
    6.0791   -5.1789   -5.9102 C   0  0  0  0  0
    7.2326   -5.7976   -6.3752 C   0  0  0  0  0
    8.4259   -5.7054   -5.6662 C   0  0  0  0  0
    8.4654   -4.9710   -4.4785 C   0  0  0  0  0
    7.1540   -6.4904   -7.5471 O   0  0  0  0  0
   -2.2075    3.0948   -0.0977 H   0  0  0  0  0
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    0.4311    2.3841   -0.2507 H   0  0  0  0  0
    0.9250   -4.1879    0.8513 H   0  0  0  0  0
    2.2446   -5.2878    0.7761 H   0  0  0  0  0
    5.5387    0.6702   -0.6312 H   0  0  0  0  0
    6.7898   -4.1671    0.6453 H   0  0  0  0  0
    8.0437   -3.1408   -0.0550 H   0  0  0  0  0
    5.9246   -4.7108   -1.6473 H   0  0  0  0  0
    7.5955   -5.2073   -1.4192 H   0  0  0  0  0
    8.3725   -3.1087   -2.5932 H   0  0  0  0  0
    6.7062   -2.6387   -2.8621 H   0  0  0  0  0
    5.2134   -3.9552   -4.3727 H   0  0  0  0  0
    5.1538   -5.2605   -6.4729 H   0  0  0  0  0
    9.3299   -6.1903   -6.0201 H   0  0  0  0  0
    9.4015   -4.8965   -3.9302 H   0  0  0  0  0
    8.0417   -6.8125   -7.7735 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  2  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  6  1  0  0  0
  5 31  1  0  0  0
  6  7  2  0  0  0
  6 10  1  0  0  0
  7  8  1  0  0  0
  8 14  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 15 33  1  0  0  0
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 17 18  2  0  0  0
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 19 20  1  0  0  0
 19 35  1  0  0  0
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 20 21  1  0  0  0
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 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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 27 44  1  0  0  0
 28 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL67026

>  <PubChem CID>
10362099

>  <Formula>
C19H17N7O2

>  <Molecular Weight>
375.392000

>  <IUPAC Name>


>  <XlogP>
2.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCCC5=CC=C(C=C5)O

>  <Isomeric SMILES>
C1=COC(=C1)C2=NN3C(=N2)C4=C(N=C3N)N(N=C4)CCCC5=CC=C(C=C5)O

>  <InChI Std. ID>
InChI=1S/C19H17N7O2/c20-19-23-17-14(18-22-16(24-26(18)19)15-4-2-10-28-15)11-21-25(17)9-1-3-12-5-7-13(27)8-6-12/h2,4-8,10-11,27H,1,3,9H2,(H2,20,23)

>  <InChI Key>
AXDUXMMFIPBLRQ-UHFFFAOYSA-N

