
 CHEMBL401657

 59 62  0  0  0  0  0  0  0  0999 V2000
    5.2493    2.1952    3.3925 C   0  0  0  0  0
    5.2677    0.6840    3.1692 C   0  0  0  0  0
    4.4433    0.2651    1.9666 C   0  0  0  0  0
    3.0627    0.5586    2.0070 C   0  0  0  0  0
    2.2316    0.3305    0.9107 C   0  0  0  0  0
    2.7592   -0.2033   -0.2559 C   0  0  0  0  0
    4.1129   -0.5315   -0.3169 C   0  0  0  0  0
    4.9625   -0.3206    0.7889 C   0  0  0  0  0
    6.3144   -0.7698    0.6848 N   0  0  0  0  0
    7.1251   -0.7875   -0.4496 C   0  0  0  0  0
    8.3043   -1.3908   -0.0634 C   0  0  0  0  0
    8.1131   -1.7728    1.2758 C   0  0  0  0  0
    6.9248   -1.3773    1.7369 N   0  0  0  0  0
    9.0422   -2.5193    2.1570 C   0  0  0  0  0
    6.7300   -0.2055   -1.5863 O   0  0  0  0  0
    7.2977   -0.4966   -2.8073 C   0  0  0  0  0
    7.6442   -1.8004   -3.1814 C   0  0  0  0  0
    8.1659   -2.0433   -4.4517 C   0  0  0  0  0
    8.3108   -0.9943   -5.3573 C   0  0  0  0  0
    7.9510    0.3048   -4.9918 C   0  0  0  0  0
    7.4498    0.5653   -3.7137 C   0  0  0  0  0
    7.0395    1.8560   -3.3092 N   0  0  0  0  0
    7.5059    3.0356   -3.8048 C   0  0  0  0  0
    8.4787    3.1467   -4.5518 O   0  0  0  0  0
    6.8117    4.1800   -3.5191 N   0  0  0  0  0
    5.5133    4.3513   -3.0170 C   0  0  0  0  0
    4.6982    5.2709   -3.6867 C   0  0  0  0  0
    3.3631    5.4559   -3.3110 C   0  0  0  0  0
    2.8381    4.7439   -2.2351 C   0  0  0  0  0
    3.6726    3.8850   -1.5177 C   0  0  0  0  0
    5.0077    3.6987   -1.8942 C   0  0  0  0  0
    1.5468    4.7959   -1.7911 O   0  0  0  0  0
    0.6706    5.6914   -2.4636 C   0  0  0  0  0
    5.8936    2.4578    4.2378 H   0  0  0  0  0
    4.2440    2.5655    3.6166 H   0  0  0  0  0
    5.6157    2.7270    2.5075 H   0  0  0  0  0
    4.8808    0.1707    4.0578 H   0  0  0  0  0
    6.3165    0.4021    3.0845 H   0  0  0  0  0
    2.6235    0.9879    2.9062 H   0  0  0  0  0
    1.1737    0.5729    0.9703 H   0  0  0  0  0
    2.1148   -0.3897   -1.1111 H   0  0  0  0  0
    4.4690   -1.0119   -1.2254 H   0  0  0  0  0
    9.1849   -1.5432   -0.6723 H   0  0  0  0  0
    9.9331   -2.8413    1.6077 H   0  0  0  0  0
    8.5541   -3.4146    2.5568 H   0  0  0  0  0
    9.3647   -1.8958    2.9962 H   0  0  0  0  0
    7.5028   -2.6333   -2.4999 H   0  0  0  0  0
    8.4462   -3.0530   -4.7409 H   0  0  0  0  0
    8.6935   -1.1852   -6.3568 H   0  0  0  0  0
    8.0416    1.0970   -5.7304 H   0  0  0  0  0
    6.5927    1.8849   -2.4096 H   0  0  0  0  0
    7.1549    4.9140   -4.1335 H   0  0  0  0  0
    5.0748    5.8178   -4.5481 H   0  0  0  0  0
    2.7638    6.1478   -3.8922 H   0  0  0  0  0
    3.2826    3.3565   -0.6499 H   0  0  0  0  0
    5.6282    3.0825   -1.2546 H   0  0  0  0  0
   -0.3340    5.5447   -2.0560 H   0  0  0  0  0
    0.6210    5.4828   -3.5377 H   0  0  0  0  0
    0.9635    6.7294   -2.2755 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  3  1  0  0  0
  2 37  1  0  0  0
  2 38  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  2  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  2  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 15  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 12 13  2  0  0  0
 12 14  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
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 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
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 20 21  2  0  0  0
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 21 22  1  0  0  0
 22 23  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 28 29  2  0  0  0
 28 54  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 55  1  0  0  0
 31 56  1  0  0  0
 32 33  1  0  0  0
 33 57  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL401657

>  <PubChem CID>
44449105

>  <Formula>
C26H26N4O3

>  <Molecular Weight>
442.519000

>  <IUPAC Name>
1-[2-[2-(2-ethylphenyl)-5-methylpyrazol-3-yl]oxyphenyl]-3-(4-methoxyphenyl)urea

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC=CC=C1N2C(=CC(=N2)C)OC3=CC=CC=C3NC(=O)NC4=CC=C(C=C4)OC

>  <Isomeric SMILES>
CCC1=CC=CC=C1N2C(=CC(=N2)C)OC3=CC=CC=C3NC(=O)NC4=CC=C(C=C4)OC

>  <InChI Std. ID>
InChI=1S/C26H26N4O3/c1-4-19-9-5-7-11-23(19)30-25(17-18(2)29-30)33-24-12-8-6-10-22(24)28-26(31)27-20-13-15-21(32-3)16-14-20/h5-17H,4H2,1-3H3,(H2,27,28,31)

>  <InChI Key>
AZKJRJYZWANEPF-UHFFFAOYSA-N

