
 CHEMBL3618328

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.1606    0.4396   -0.3424 C   0  0  0  0  0
    2.5629    0.3144   -0.1468 O   0  0  0  0  0
    3.2401    1.4634    0.1730 C   0  0  0  0  0
    2.7760    2.5148    0.9705 C   0  0  0  0  0
    3.6333    3.5930    1.2042 C   0  0  0  0  0
    4.9307    3.6216    0.6630 C   0  0  0  0  0
    5.4264    2.5648   -0.1153 C   0  0  0  0  0
    4.5495    1.4930   -0.3415 C   0  0  0  0  0
    6.7858    2.5548   -0.6217 N   0  0  0  0  0
    7.7717    3.3128   -0.0087 C   0  0  0  0  0
    9.0285    3.3753   -0.3212 N   0  0  0  0  0
    9.3712    2.5757   -1.3343 N   0  0  0  0  0
    8.5305    1.7821   -2.0283 C   0  0  0  0  0
    9.3010    1.0976   -2.9379 C   0  0  0  0  0
   10.6256    1.5577   -2.7109 C   0  0  0  0  0
   10.6403    2.4860   -1.7387 N   0  0  0  0  0
   11.8471    1.1360   -3.3975 C   0  0  0  0  0
   12.9223    2.0247   -3.5458 C   0  0  0  0  0
   14.0857    1.6306   -4.2146 C   0  0  0  0  0
   14.1841    0.3405   -4.7298 C   0  0  0  0  0
   13.1304   -0.5588   -4.5822 C   0  0  0  0  0
   11.9640   -0.1615   -3.9201 C   0  0  0  0  0
   15.6145   -0.1479   -5.5512 Cl  0  0  0  0  0
    7.1346    1.7865   -1.7415 C   0  0  0  0  0
    6.3516    1.1927   -2.4768 O   0  0  0  0  0
    1.5499    2.3957    1.5706 O   0  0  0  0  0
    0.8330    3.6191    1.7987 C   0  0  0  0  0
   -0.5621    3.2966    2.3617 C   0  0  0  0  0
   -1.4115    2.4852    1.4251 C   0  0  0  0  0
   -2.8850    2.7819    1.2888 C   0  0  0  0  0
   -1.9532    3.0740    0.1464 C   0  0  0  0  0
   -0.4302    2.5707    3.5845 O   0  0  0  0  0
    0.8518   -0.3346   -1.0516 H   0  0  0  0  0
    0.8732    1.4068   -0.7696 H   0  0  0  0  0
    0.6408    0.2462    0.5988 H   0  0  0  0  0
    3.3397    4.4249    1.8373 H   0  0  0  0  0
    5.5174    4.5123    0.8693 H   0  0  0  0  0
    4.8606    0.6140   -0.9022 H   0  0  0  0  0
    7.4516    3.9052    0.8567 H   0  0  0  0  0
    8.9543    0.3731   -3.6627 H   0  0  0  0  0
   12.8560    3.0343   -3.1433 H   0  0  0  0  0
   14.9064    2.3341   -4.3258 H   0  0  0  0  0
   13.2095   -1.5689   -4.9756 H   0  0  0  0  0
   11.1598   -0.8841   -3.8045 H   0  0  0  0  0
    0.7471    4.1841    0.8630 H   0  0  0  0  0
    1.3595    4.2120    2.5542 H   0  0  0  0  0
   -1.0634    4.2405    2.6027 H   0  0  0  0  0
   -1.1255    1.4402    1.4142 H   0  0  0  0  0
   -3.3018    3.6209    1.8348 H   0  0  0  0  0
   -3.5633    1.9408    1.1942 H   0  0  0  0  0
   -2.0039    2.4294   -0.7246 H   0  0  0  0  0
   -1.7473    4.1126   -0.0843 H   0  0  0  0  0
    0.1963    1.8460    3.4019 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  7  8  2  0  0  0
  7  9  1  0  0  0
  8 38  1  0  0  0
  9 10  1  0  0  0
  9 24  1  0  0  0
 10 11  2  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
 12 16  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 24  1  0  0  0
 14 15  1  0  0  0
 14 40  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
 19 20  2  0  0  0
 19 42  1  0  0  0
 20 21  1  0  0  0
 20 23  1  0  0  0
 21 22  2  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 45  1  0  0  0
 27 46  1  0  0  0
 28 32  1  0  0  0
 28 29  1  0  0  0
 28 47  1  0  0  0
 29 31  1  0  0  0
 29 30  1  0  0  0
 29 48  1  0  0  0
 30 31  1  0  0  0
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 31 51  1  0  0  0
 31 52  1  0  0  0
 32 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3618328

>  <PubChem CID>
58423512

>  <Formula>
C23H21ClN4O4

>  <Molecular Weight>
452.895000

>  <IUPAC Name>
6-(4-chlorophenyl)-3-[4-(2-cyclopropyl-2-hydroxyethoxy)-3-methoxyphenyl]pyrazolo[5,1-f][1,2,4]triazin-4-one

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=C(C=CC(=C1)N2C=NN3C(=CC(=N3)C4=CC=C(C=C4)Cl)C2=O)OCC(C5CC5)O

>  <Isomeric SMILES>
COC1=C(C=CC(=C1)N2C=NN3C(=CC(=N3)C4=CC=C(C=C4)Cl)C2=O)OCC(C5CC5)O

>  <InChI Std. ID>
InChI=1S/C23H21ClN4O4/c1-31-22-10-17(8-9-21(22)32-12-20(29)15-2-3-15)27-13-25-28-19(23(27)30)11-18(26-28)14-4-6-16(24)7-5-14/h4-11,13,15,20,29H,2-3,12H2,1H3

>  <InChI Key>
DXLNSICNAKMOOX-UHFFFAOYSA-N

