
 CHEMBL195914

 62 67  0  0  0  0  0  0  0  0999 V2000
    3.1420   -0.4943    4.2106 C   0  0  0  0  0
    2.0587   -1.1496    3.3673 C   0  0  0  0  0
    2.6339   -1.1596    1.9630 C   0  0  0  0  0
    3.3696    0.1056    1.9249 N   0  0  0  0  0
    4.0734    0.1838    3.2115 C   0  0  0  0  0
    4.3000    0.2195    0.7905 C   0  0  0  0  0
    3.5988    0.2894   -0.5703 C   0  0  0  0  0
    4.5623    0.3420   -1.6583 N   0  0  0  0  0
    5.1747   -0.7301   -2.2636 C   0  0  0  0  0
    6.0148   -0.1820   -3.2246 C   0  0  0  0  0
    6.8060   -1.0354   -4.0234 C   0  0  0  0  0
    6.7535   -2.4329   -3.8451 C   0  0  0  0  0
    5.8825   -2.9331   -2.8643 C   0  0  0  0  0
    5.0821   -2.1066   -2.0607 C   0  0  0  0  0
    7.5738   -3.2976   -4.6360 N   0  0  0  0  0
    8.4819   -2.9316   -5.6119 C   0  0  0  0  0
    9.0644   -4.0161   -6.1324 C   0  0  0  0  0
    8.5782   -5.1550   -5.5222 N   0  0  0  0  0
    7.5929   -4.7436   -4.5448 C   0  0  0  0  0
    6.9117   -5.4588   -3.8270 O   0  0  0  0  0
    8.9201   -6.5087   -5.8124 C   0  0  0  0  0
    8.4934   -7.5673   -4.9968 C   0  0  0  0  0
    8.7651   -8.8991   -5.3245 C   0  0  0  0  0
    9.4496   -9.1990   -6.4978 C   0  0  0  0  0
    9.9526   -8.1684   -7.2842 C   0  0  0  0  0
    9.6892   -6.8340   -6.9436 C   0  0  0  0  0
    9.6853  -10.4899   -6.9073 O   0  0  0  0  0
    8.6190  -11.3665   -6.8928 C   0  0  0  0  0
    8.9058  -12.6920   -6.5653 C   0  0  0  0  0
    7.8810  -13.6398   -6.5285 C   0  0  0  0  0
    6.5709  -13.2642   -6.8281 C   0  0  0  0  0
    6.2865  -11.9465   -7.1827 C   0  0  0  0  0
    7.3112  -11.0000   -7.2307 C   0  0  0  0  0
    5.8185    1.2117   -3.1114 C   0  0  0  0  0
    4.9424    1.5364   -2.1578 N   0  0  0  0  0
    2.7050    0.2220    4.9143 H   0  0  0  0  0
    3.6885   -1.2469    4.7903 H   0  0  0  0  0
    1.1462   -0.5412    3.4012 H   0  0  0  0  0
    1.8072   -2.1535    3.7225 H   0  0  0  0  0
    3.2988   -2.0223    1.8302 H   0  0  0  0  0
    1.8374   -1.2051    1.2144 H   0  0  0  0  0
    5.0297   -0.3542    3.1882 H   0  0  0  0  0
    4.2722    1.2231    3.4923 H   0  0  0  0  0
    5.0173   -0.6123    0.8020 H   0  0  0  0  0
    4.8913    1.1371    0.9129 H   0  0  0  0  0
    2.9633    1.1794   -0.6422 H   0  0  0  0  0
    2.9644   -0.5851   -0.7492 H   0  0  0  0  0
    7.4484   -0.5747   -4.7631 H   0  0  0  0  0
    5.7901   -3.9983   -2.6756 H   0  0  0  0  0
    4.4269   -2.5392   -1.3114 H   0  0  0  0  0
    8.6744   -1.9086   -5.8914 H   0  0  0  0  0
    9.8173   -4.0339   -6.9037 H   0  0  0  0  0
    7.9401   -7.3980   -4.0788 H   0  0  0  0  0
    8.4123   -9.6905   -4.6688 H   0  0  0  0  0
   10.5233   -8.3988   -8.1799 H   0  0  0  0  0
   10.0698   -6.0680   -7.6114 H   0  0  0  0  0
    9.9248  -12.9855   -6.3298 H   0  0  0  0  0
    8.1035  -14.6702   -6.2641 H   0  0  0  0  0
    5.7719  -14.0006   -6.7912 H   0  0  0  0  0
    5.2677  -11.6540   -7.4228 H   0  0  0  0  0
    7.0749   -9.9807   -7.5235 H   0  0  0  0  0
    6.2842    2.0035   -3.6832 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  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  6  1  0  0  0
  5 42  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  7 47  1  0  0  0
  8  9  1  0  0  0
  8 35  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 34  1  0  0  0
 10 11  1  0  0  0
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 12 13  1  0  0  0
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 24 25  1  0  0  0
 24 27  1  0  0  0
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 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 30 31  2  0  0  0
 30 58  1  0  0  0
 31 32  1  0  0  0
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 32 33  2  0  0  0
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 34 35  2  0  0  0
 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195914

>  <PubChem CID>
11612403

>  <Formula>
C28H27N5O2

>  <Molecular Weight>
465.557000

>  <IUPAC Name>
1-(4-phenoxyphenyl)-3-[1-(2-pyrrolidin-1-ylethyl)indazol-5-yl]imidazol-2-one

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CCN(C1)CCN2C3=C(C=C(C=C3)N4C=CN(C4=O)C5=CC=C(C=C5)OC6=CC=CC=C6)C=N2

>  <Isomeric SMILES>
C1CCN(C1)CCN2C3=C(C=C(C=C3)N4C=CN(C4=O)C5=CC=C(C=C5)OC6=CC=CC=C6)C=N2

>  <InChI Std. ID>
InChI=1S/C28H27N5O2/c34-28-31(23-8-11-26(12-9-23)35-25-6-2-1-3-7-25)17-18-32(28)24-10-13-27-22(20-24)21-29-33(27)19-16-30-14-4-5-15-30/h1-3,6-13,17-18,20-21H,4-5,14-16,19H2

>  <InChI Key>
KJCQYSICJWKIHX-UHFFFAOYSA-N

