
 CHEMBL3618337

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.5998   -0.2393    0.3738 C   0  0  0  0  0
    2.6686    0.7810    0.0340 O   0  0  0  0  0
    3.1464    2.0500   -0.2033 C   0  0  0  0  0
    2.2073    3.1076   -0.2511 C   0  0  0  0  0
    2.7409    4.3895   -0.4798 C   0  0  0  0  0
    4.1129    4.6260   -0.6663 C   0  0  0  0  0
    5.0369    3.5797   -0.6432 C   0  0  0  0  0
    4.5211    2.2965   -0.4097 C   0  0  0  0  0
    6.4462    3.7920   -0.8950 N   0  0  0  0  0
    6.8699    4.8981   -1.6180 C   0  0  0  0  0
    8.0832    5.1951   -1.9738 N   0  0  0  0  0
    8.9995    4.2876   -1.6037 N   0  0  0  0  0
   10.3316    4.3334   -1.9103 C   0  0  0  0  0
   10.9443    3.1989   -1.4051 C   0  0  0  0  0
    9.9227    2.4665   -0.7364 C   0  0  0  0  0
    8.7411    3.1656   -0.8842 C   0  0  0  0  0
    7.4128    2.8874   -0.4204 C   0  0  0  0  0
    7.2041    1.9577    0.3514 O   0  0  0  0  0
   12.3613    2.8905   -1.5549 C   0  0  0  0  0
   13.1026    3.3802   -2.6408 C   0  0  0  0  0
   14.4601    3.0721   -2.7762 C   0  0  0  0  0
   15.0857    2.2680   -1.8273 C   0  0  0  0  0
   14.3652    1.7671   -0.7467 C   0  0  0  0  0
   13.0077    2.0766   -0.6123 C   0  0  0  0  0
   16.7558    1.8910   -1.9919 Cl  0  0  0  0  0
    0.8380    2.9562   -0.1225 N   0  0  0  0  0
    0.1441    1.6706   -0.0597 C   0  0  0  0  0
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   -0.0457    4.0402    0.3200 C   0  0  0  0  0
   -2.5135    4.1090    0.4324 O   0  0  0  0  0
    3.0298   -1.1248    0.6710 H   0  0  0  0  0
    4.2260    0.0531    1.2241 H   0  0  0  0  0
    4.2069   -0.5165   -0.4933 H   0  0  0  0  0
    2.0800    5.2512   -0.5417 H   0  0  0  0  0
    4.4082    5.6621   -0.8033 H   0  0  0  0  0
    5.1931    1.4480   -0.4373 H   0  0  0  0  0
    6.0807    5.5817   -1.9539 H   0  0  0  0  0
   10.7198    5.1743   -2.4672 H   0  0  0  0  0
   10.0224    1.5214   -0.2160 H   0  0  0  0  0
   12.6327    3.9973   -3.4029 H   0  0  0  0  0
   15.0180    3.4607   -3.6238 H   0  0  0  0  0
   14.8499    1.1386   -0.0046 H   0  0  0  0  0
   12.4674    1.6815    0.2448 H   0  0  0  0  0
    0.3680    1.1537    0.8804 H   0  0  0  0  0
    0.3784    1.0249   -0.9126 H   0  0  0  0  0
   -1.6603    2.2405   -1.1223 H   0  0  0  0  0
   -1.9775    1.2792    0.3238 H   0  0  0  0  0
   -1.3478    3.1103    1.7942 H   0  0  0  0  0
   -0.2195    4.7560   -0.4917 H   0  0  0  0  0
    0.3631    4.5799    1.1821 H   0  0  0  0  0
   -2.5430    4.2555   -0.5294 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  5  6  2  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 17  1  0  0  0
 10 11  2  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3618337

>  <PubChem CID>
45279583

>  <Formula>
C23H21ClN4O3

>  <Molecular Weight>
436.896000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=C(C=CC(=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)N5CCC(C5)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)N2C=NN3C=C(C=C3C2=O)C4=CC=C(C=C4)Cl)N5CC[C@H](C5)O

>  <InChI Std. ID>
InChI=1S/C23H21ClN4O3/c1-31-22-11-18(6-7-20(22)26-9-8-19(29)13-26)27-14-25-28-12-16(10-21(28)23(27)30)15-2-4-17(24)5-3-15/h2-7,10-12,14,19,29H,8-9,13H2,1H3/t19-/m1/s1

>  <InChI Key>
CSUYOWVTAHGJSU-LJQANCHMSA-N

