
 CHEMBL3618336

 53 56  0  0  0  0  0  0  0  0999 V2000
    3.4357   -1.7495    0.7749 C   0  0  0  0  0
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    2.1169   -4.3292   -2.6662 C   0  0  0  0  0
    3.0088   -6.1011   -5.8828 N   0  0  0  0  0
    2.2177   -7.2418   -5.8462 C   0  0  0  0  0
    2.2016   -8.2273   -6.6890 N   0  0  0  0  0
    3.0438   -8.0772   -7.7229 N   0  0  0  0  0
    3.1739   -8.9432   -8.7747 C   0  0  0  0  0
    4.1014   -8.4264   -9.6611 C   0  0  0  0  0
    4.5538   -7.2025   -9.0917 C   0  0  0  0  0
    3.8834   -7.0237   -7.8974 C   0  0  0  0  0
    3.9550   -5.9807   -6.9154 C   0  0  0  0  0
    4.8169   -5.1094   -6.9991 O   0  0  0  0  0
    4.4698   -9.0538  -10.9209 C   0  0  0  0  0
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    5.1892  -10.2363  -13.3602 C   0  0  0  0  0
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    4.8003   -8.2604  -12.0282 C   0  0  0  0  0
    5.6298  -10.9622  -14.8562 Cl  0  0  0  0  0
    3.5856   -1.4516   -4.3679 O   0  0  0  0  0
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    1.8101   -0.1525    0.0451 O   0  0  0  0  0
    2.6990   -2.5559    0.6846 H   0  0  0  0  0
    3.3691   -1.3927    1.8090 H   0  0  0  0  0
    4.4339   -2.1705    0.6173 H   0  0  0  0  0
    4.0005    0.9276    1.0621 H   0  0  0  0  0
    3.8392    1.4036   -0.6188 H   0  0  0  0  0
    5.1334    0.2805   -0.1450 H   0  0  0  0  0
    4.2753   -1.4051   -1.8853 H   0  0  0  0  0
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    4.2712  -11.0930  -10.2090 H   0  0  0  0  0
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    5.4757   -2.0339   -5.0717 H   0  0  0  0  0
    1.2121   -0.8272   -0.3292 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 33  1  0  0  0
  1 34  1  0  0  0
  2 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  2  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3618336

>  <PubChem CID>
45279402

>  <Formula>
C23H22ClN3O4

>  <Molecular Weight>
439.896000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]pyrrolo[2,1-f][1,2,4]triazin-4-one

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)(COC1=C(C=C(C=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)OC)O

>  <Isomeric SMILES>
CC(C)(COC1=C(C=C(C=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)OC)O

>  <InChI Std. ID>
InChI=1S/C23H22ClN3O4/c1-23(2,29)13-31-20-9-8-18(11-21(20)30-3)26-14-25-27-12-16(10-19(27)22(26)28)15-4-6-17(24)7-5-15/h4-12,14,29H,13H2,1-3H3

>  <InChI Key>
GDEZUWDWHVVOHV-UHFFFAOYSA-N

