
 CHEMBL118691

 54 57  0  0  0  0  0  0  0  0999 V2000
    2.4974    0.0442    1.9831 C   0  0  0  0  0
    2.9251    0.2082    0.5304 C   0  0  0  0  0
    2.6288    1.6171   -0.0292 C   0  0  0  0  0
    2.8565    1.6411   -1.5773 C   0  0  0  0  0
    2.4970    2.9650   -2.1420 N   0  0  0  0  0
    3.1172    4.1029   -1.4390 C   0  0  0  0  0
    2.8467    4.0012    0.0800 C   0  0  0  0  0
    3.3091    2.7353    0.7078 N   0  0  0  0  0
    4.7811    2.6020    0.6995 C   0  0  0  0  0
    5.5295    3.7338    1.4240 C   0  0  0  0  0
    7.0417    3.4947    1.4677 C   0  0  0  0  0
    7.6489    3.5233    0.1558 N   0  0  0  0  0
    7.8617    2.4154   -0.6812 C   0  0  0  0  0
    7.6526    1.2409   -0.4164 O   0  0  0  0  0
    8.2965    2.9502   -1.8680 N   0  0  0  0  0
    8.6184    2.3135   -3.0333 C   0  0  0  0  0
    8.9894    3.0478   -4.0931 C   0  0  0  0  0
    9.0475    4.4958   -3.9833 C   0  0  0  0  0
    8.7177    5.1268   -2.8429 C   0  0  0  0  0
    8.2954    4.2977   -1.6941 C   0  0  0  0  0
    7.9067    4.7009   -0.5232 N   0  0  0  0  0
    2.4232    3.0051   -3.5390 C   0  0  0  0  0
    1.4353    2.2524   -4.1950 C   0  0  0  0  0
    1.2948    2.2951   -5.5832 C   0  0  0  0  0
    2.1409    3.0837   -6.3546 C   0  0  0  0  0
    3.1306    3.8350   -5.7282 C   0  0  0  0  0
    3.2642    3.7976   -4.3350 C   0  0  0  0  0
    0.0542    1.3768   -6.3458 Cl  0  0  0  0  0
    2.7264   -0.9683    2.3305 H   0  0  0  0  0
    1.4183    0.1982    2.0881 H   0  0  0  0  0
    3.0118    0.7500    2.6415 H   0  0  0  0  0
    2.3794   -0.5347   -0.0655 H   0  0  0  0  0
    3.9857   -0.0451    0.4249 H   0  0  0  0  0
    1.5498    1.7717    0.1231 H   0  0  0  0  0
    2.2383    0.8514   -2.0213 H   0  0  0  0  0
    3.9010    1.4058   -1.8186 H   0  0  0  0  0
    4.1974    4.1351   -1.6250 H   0  0  0  0  0
    2.6842    5.0448   -1.7975 H   0  0  0  0  0
    3.2673    4.8712    0.5937 H   0  0  0  0  0
    1.7636    4.0825    0.2471 H   0  0  0  0  0
    5.1530    2.5204   -0.3251 H   0  0  0  0  0
    5.0543    1.6737    1.2129 H   0  0  0  0  0
    5.1561    3.8142    2.4522 H   0  0  0  0  0
    5.3503    4.6959    0.9328 H   0  0  0  0  0
    7.2573    2.5264    1.9325 H   0  0  0  0  0
    7.5229    4.2720    2.0715 H   0  0  0  0  0
    8.5502    1.2304   -3.0449 H   0  0  0  0  0
    9.2484    2.5834   -5.0393 H   0  0  0  0  0
    9.3690    5.0569   -4.8556 H   0  0  0  0  0
    8.7484    6.2004   -2.7190 H   0  0  0  0  0
    0.7407    1.6556   -3.6096 H   0  0  0  0  0
    2.0302    3.1219   -7.4343 H   0  0  0  0  0
    3.7981    4.4562   -6.3197 H   0  0  0  0  0
    4.0533    4.3946   -3.8874 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  8  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  1  0  0  0
  7  8  1  0  0  0
  7 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
  9 42  1  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 11 46  1  0  0  0
 12 21  1  0  0  0
 12 13  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 20  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 18 19  2  0  0  0
 18 49  1  0  0  0
 19 20  1  0  0  0
 19 50  1  0  0  0
 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 52  1  0  0  0
 26 27  2  0  0  0
 26 53  1  0  0  0
 27 54  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL118691

>  <PubChem CID>
10524995

>  <Formula>
C21H26ClN5O

>  <Molecular Weight>
399.923000

>  <IUPAC Name>
2-[3-[4-(3-chlorophenyl)-2-ethylpiperazin-1-yl]propyl]-[1,2,4]triazolo[4,3-a]pyridin-3-one

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CCC1CN(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C21H26ClN5O/c1-2-18-16-25(19-8-5-7-17(22)15-19)14-13-24(18)10-6-12-27-21(28)26-11-4-3-9-20(26)23-27/h3-5,7-9,11,15,18H,2,6,10,12-14,16H2,1H3

>  <InChI Key>
NXKQJTIEWHWYMT-UHFFFAOYSA-N

