
 CHEMBL117476

 47 49  0  0  0  0  0  0  0  0999 V2000
    0.4255   -0.9683    1.3397 C   0  0  0  0  0
    1.6976   -1.6291    1.0550 N   0  0  0  0  0
    1.9594   -2.8545    1.8496 C   0  0  0  0  0
    1.4270   -4.1177    1.1330 C   0  0  0  0  0
    2.1023   -4.3164   -0.1526 N   0  0  0  0  0
    1.6437   -5.5019   -0.8626 C   0  0  0  0  0
    2.4643   -5.6520   -2.1440 C   0  0  0  0  0
    2.1209   -6.9491   -2.8702 C   0  0  0  0  0
    2.8712   -7.0976   -4.0952 N   0  0  0  0  0
    4.2487   -7.3599   -4.2036 C   0  0  0  0  0
    5.0556   -7.4804   -3.2943 O   0  0  0  0  0
    4.4752   -7.4661   -5.5548 N   0  0  0  0  0
    5.6467   -7.7103   -6.2154 C   0  0  0  0  0
    5.6313   -7.7958   -7.5548 C   0  0  0  0  0
    4.3791   -7.6355   -8.2745 C   0  0  0  0  0
    3.2257   -7.3913   -7.6282 C   0  0  0  0  0
    3.2680   -7.2952   -6.1532 C   0  0  0  0  0
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    2.8517    0.5470    0.9368 C   0  0  0  0  0
    3.9709    1.3038    0.5705 C   0  0  0  0  0
    5.0749    0.7035   -0.0236 C   0  0  0  0  0
    5.0618   -0.6678   -0.2417 C   0  0  0  0  0
    3.9477   -1.4234    0.1401 C   0  0  0  0  0
    3.9826    3.0022    0.8604 Cl  0  0  0  0  0
    0.4506   -0.4573    2.3086 H   0  0  0  0  0
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    1.5992   -4.9832    1.7832 H   0  0  0  0  0
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    6.5382   -7.9876   -8.1193 H   0  0  0  0  0
    4.4016   -7.7218   -9.3562 H   0  0  0  0  0
    2.2727   -7.2684   -8.1232 H   0  0  0  0  0
    2.0189    1.0636    1.4019 H   0  0  0  0  0
    5.9384    1.2922   -0.3174 H   0  0  0  0  0
    5.9094   -1.1580   -0.7139 H   0  0  0  0  0
    3.9732   -2.4911   -0.0628 H   0  0  0  0  0
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  9 10  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL117476

>  <PubChem CID>
10760958

>  <Formula>
C18H22ClN5O

>  <Molecular Weight>
359.858000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN(CCNCCCN1C(=O)N2C=CC=CC2=N1)C3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
CN(CCNCCCN1C(=O)N2C=CC=CC2=N1)C3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C18H22ClN5O/c1-22(16-7-4-6-15(19)14-16)13-10-20-9-5-12-24-18(25)23-11-3-2-8-17(23)21-24/h2-4,6-8,11,14,20H,5,9-10,12-13H2,1H3

>  <InChI Key>
JHRGBWKUHXNWKQ-UHFFFAOYSA-N

