
 CHEMBL117288

 44 46  0  0  0  0  0  0  0  0999 V2000
    6.6376    7.7818    0.2104 C   0  0  0  0  0
    6.4554    6.8277    1.1380 C   0  0  0  0  0
    5.3600    5.8602    0.9205 C   0  0  0  0  0
    5.0497    4.8424    1.6650 N   0  0  0  0  0
    3.9753    4.2715    1.0019 N   0  0  0  0  0
    3.6843    4.9842   -0.1773 C   0  0  0  0  0
    2.8227    4.7261   -1.0043 O   0  0  0  0  0
    4.5975    6.0135   -0.1921 N   0  0  0  0  0
    4.7862    6.9879   -1.1320 C   0  0  0  0  0
    5.7820    7.8711   -0.9597 C   0  0  0  0  0
    3.3698    3.0272    1.4217 C   0  0  0  0  0
    3.9320    1.7852    0.7167 C   0  0  0  0  0
    5.4005    1.4737    1.0408 C   0  0  0  0  0
    6.2787    2.4556    0.4122 N   0  0  0  0  0
    7.6879    2.2962    0.8084 C   0  0  0  0  0
    8.5228    3.4712    0.2417 C   0  0  0  0  0
    8.2520    3.6060   -1.1919 N   0  0  0  0  0
    8.4482    4.8267   -1.8384 C   0  0  0  0  0
    9.3481    5.8014   -1.3971 C   0  0  0  0  0
    9.5387    6.9779   -2.1277 C   0  0  0  0  0
    8.8724    7.1861   -3.3323 C   0  0  0  0  0
    8.0144    6.2031   -3.8136 C   0  0  0  0  0
    7.8167    5.0327   -3.0756 C   0  0  0  0  0
   10.6050    8.1902   -1.5283 Cl  0  0  0  0  0
    7.4438    8.5030    0.3064 H   0  0  0  0  0
    7.0771    6.7158    2.0152 H   0  0  0  0  0
    4.1202    6.9910   -1.9873 H   0  0  0  0  0
    5.9779    8.6504   -1.6880 H   0  0  0  0  0
    2.2989    3.0958    1.1977 H   0  0  0  0  0
    3.4780    2.9381    2.5083 H   0  0  0  0  0
    3.8032    1.8807   -0.3690 H   0  0  0  0  0
    3.3293    0.9224    1.0272 H   0  0  0  0  0
    5.6431    0.4753    0.6598 H   0  0  0  0  0
    5.5375    1.4630    2.1286 H   0  0  0  0  0
    5.9672    3.3831    0.7266 H   0  0  0  0  0
    8.0722    1.3509    0.4099 H   0  0  0  0  0
    7.7914    2.2830    1.8992 H   0  0  0  0  0
    9.5891    3.2885    0.4108 H   0  0  0  0  0
    8.2381    4.3846    0.7780 H   0  0  0  0  0
    7.3331    3.2013   -1.4011 H   0  0  0  0  0
    9.9079    5.6578   -0.4791 H   0  0  0  0  0
    9.0282    8.0968   -3.9032 H   0  0  0  0  0
    7.5047    6.3364   -4.7643 H   0  0  0  0  0
    7.1560    4.2663   -3.4770 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  2  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 11  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 27  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 13 34  1  0  0  0
 14 15  1  0  0  0
 14 35  1  0  0  0
 15 16  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 41  1  0  0  0
 20 21  2  0  0  0
 20 24  1  0  0  0
 21 22  1  0  0  0
 21 42  1  0  0  0
 22 23  2  0  0  0
 22 43  1  0  0  0
 23 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL117288

>  <PubChem CID>
10807497

>  <Formula>
C17H20ClN5O

>  <Molecular Weight>
345.831000

>  <IUPAC Name>
2-[3-[2-(3-chloroanilino)ethylamino]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1=CC2=NN(C(=O)N2C=C1)CCCNCCNC3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C1=CC2=NN(C(=O)N2C=C1)CCCNCCNC3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C17H20ClN5O/c18-14-5-3-6-15(13-14)20-10-9-19-8-4-12-23-17(24)22-11-2-1-7-16(22)21-23/h1-3,5-7,11,13,19-20H,4,8-10,12H2

>  <InChI Key>
SGXXTUPUUQQXFD-UHFFFAOYSA-N

