
 CHEMBL295959

 70 73  0  0  0  0  0  0  0  0999 V2000
    3.6131   -0.1967    0.3744 C   0  0  0  0  0
    2.6488    0.9786    0.3982 C   0  0  0  0  0
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    6.0051    4.1201   -0.4655 N   0  0  0  0  0
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   -0.9425    1.3153   -5.1521 C   0  0  0  0  0
   -0.3954    0.1742   -4.3130 C   0  0  0  0  0
    0.6357    0.2043   -3.4268 N   0  0  0  0  0
    0.4793   -0.9259   -2.6903 N   0  0  0  0  0
   -0.3276   -1.7622   -3.3743 N   0  0  0  0  0
   -0.6901   -1.1449   -4.5245 N   0  0  0  0  0
    1.7724   -1.7312   -4.5055 Na  0  0  0  0  0
    4.2787   -0.1560   -0.4924 H   0  0  0  0  0
    3.0568   -1.1381    0.3233 H   0  0  0  0  0
    4.2262   -0.2152    1.2811 H   0  0  0  0  0
    1.9581    0.8443    1.2388 H   0  0  0  0  0
    2.0404    0.9705   -0.5136 H   0  0  0  0  0
    4.0578    2.2997    1.3886 H   0  0  0  0  0
    2.5958    3.0683    0.8275 H   0  0  0  0  0
    3.4241    2.6876   -1.5968 H   0  0  0  0  0
    4.8804    2.0307   -0.9237 H   0  0  0  0  0
    6.3252    8.6862   -0.7939 H   0  0  0  0  0
    9.9230    6.3763   -0.1355 H   0  0  0  0  0
    8.5828    4.3272   -0.1108 H   0  0  0  0  0
    9.2741    9.2449    1.6397 H   0  0  0  0  0
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   10.5855    8.2760    0.9404 H   0  0  0  0  0
    9.4446    8.9258   -2.6811 H   0  0  0  0  0
   10.6467    8.0107   -1.7504 H   0  0  0  0  0
   10.7151    9.7666   -1.8041 H   0  0  0  0  0
    8.0095   12.1388   -0.9183 H   0  0  0  0  0
    9.6411   11.5461   -1.2430 H   0  0  0  0  0
    9.0308   11.6631    0.4400 H   0  0  0  0  0
    2.1555    6.3753   -0.8609 H   0  0  0  0  0
    2.2029    4.9831    0.1723 H   0  0  0  0  0
    0.4321    3.5800   -0.5369 H   0  0  0  0  0
   -0.8577    2.4519   -2.2672 H   0  0  0  0  0
    1.6149    4.2826   -5.2879 H   0  0  0  0  0
    2.8861    5.4523   -3.5506 H   0  0  0  0  0
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   -2.3591    3.9441   -7.6630 H   0  0  0  0  0
   -3.0338    1.5629   -7.8662 H   0  0  0  0  0
   -2.1636   -0.0933   -6.2878 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 43  1  0  0  0
  2 44  1  0  0  0
  3  4  1  0  0  0
  3 45  1  0  0  0
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  7  8  2  0  0  0
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  8 18  1  0  0  0
  9 10  2  0  0  0
  9 49  1  0  0  0
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 31 32  1  0  0  0
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 34 38  1  0  0  0
 35 36  1  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
M  CHG  2  36  -1  39   1
M  END

>  <Chemical Name>
CHEMBL295959

>  <PubChem CID>
70685161

>  <Formula>
C30H31N6NaO2

>  <Molecular Weight>
530.608000

>  <IUPAC Name>
sodium;2-butyl-6-(2-methoxypropan-2-yl)-3-[[4-[2-(1,2,4-triaza-3-azanidacyclopenta-1,4-dien-5-yl)phenyl]phenyl]methyl]quinazolin-4-one

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)C(C)(C)OC)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=N[N-]N=N5.[Na+]

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)C(C)(C)OC)C(=O)N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=N[N-]N=N5.[Na+]

>  <InChI Std. ID>
InChI=1S/C30H31N6O2.Na/c1-5-6-11-27-31-26-17-16-22(30(2,3)38-4)18-25(26)29(37)36(27)19-20-12-14-21(15-13-20)23-9-7-8-10-24(23)28-32-34-35-33-28;/h7-10,12-18H,5-6,11,19H2,1-4H3;/q-1;+1

>  <InChI Key>
BEESKKYQUJPVMI-UHFFFAOYSA-N

