
 CHEMBL117439

 50 53  0  0  0  0  0  0  0  0999 V2000
    0.9006    0.3237    0.4541 C   0  0  0  0  0
    2.3394    0.0110    0.0333 C   0  0  0  0  0
    2.3991   -1.4144   -0.5682 C   0  0  0  0  0
    2.5954   -2.3533    0.2082 O   0  0  0  0  0
    2.1659   -1.5472   -1.9540 N   0  0  0  0  0
    2.3178   -0.3716   -2.8298 C   0  0  0  0  0
    2.2263    0.9955   -2.1507 C   0  0  0  0  0
    2.9164    1.0538   -0.8607 N   0  0  0  0  0
    4.3825    0.8611   -0.9508 C   0  0  0  0  0
    5.1088    1.8734   -1.8465 C   0  0  0  0  0
    6.6306    1.7193   -1.7668 C   0  0  0  0  0
    7.0901    0.4275   -2.2242 N   0  0  0  0  0
    7.3127    0.0412   -3.5573 C   0  0  0  0  0
    7.2270    0.7431   -4.5538 O   0  0  0  0  0
    7.6029   -1.3007   -3.4862 N   0  0  0  0  0
    7.9145   -2.1733   -4.4924 C   0  0  0  0  0
    8.1336   -3.4615   -4.1910 C   0  0  0  0  0
    8.0214   -3.9108   -2.8127 C   0  0  0  0  0
    7.7144   -3.0588   -1.8209 C   0  0  0  0  0
    7.4923   -1.6412   -2.1758 C   0  0  0  0  0
    7.1884   -0.6635   -1.3789 N   0  0  0  0  0
    2.0729   -2.8463   -2.5996 C   0  0  0  0  0
    1.8073   -4.0235   -1.8849 C   0  0  0  0  0
    1.7457   -5.2661   -2.5261 C   0  0  0  0  0
    1.9227   -5.3689   -3.9000 C   0  0  0  0  0
    2.1582   -4.2176   -4.6381 C   0  0  0  0  0
    2.2304   -2.9753   -3.9954 C   0  0  0  0  0
    1.4422   -6.6913   -1.6059 Cl  0  0  0  0  0
    0.8128    1.3493    0.8277 H   0  0  0  0  0
    0.5913   -0.3502    1.2617 H   0  0  0  0  0
    0.1822    0.1844   -0.3605 H   0  0  0  0  0
    2.9367   -0.0035    0.9552 H   0  0  0  0  0
    3.2982   -0.4547   -3.3156 H   0  0  0  0  0
    1.5371   -0.4053   -3.5990 H   0  0  0  0  0
    2.5907    1.7736   -2.8309 H   0  0  0  0  0
    1.1700    1.2535   -2.0079 H   0  0  0  0  0
    4.6133   -0.1523   -1.2944 H   0  0  0  0  0
    4.7994    0.9550    0.0605 H   0  0  0  0  0
    4.8423    2.8923   -1.5413 H   0  0  0  0  0
    4.7985    1.7510   -2.8902 H   0  0  0  0  0
    6.9873    1.8707   -0.7422 H   0  0  0  0  0
    7.0957    2.4816   -2.4018 H   0  0  0  0  0
    7.9759   -1.7716   -5.4987 H   0  0  0  0  0
    8.3900   -4.1876   -4.9561 H   0  0  0  0  0
    8.1880   -4.9641   -2.6063 H   0  0  0  0  0
    7.6120   -3.3516   -0.7849 H   0  0  0  0  0
    1.6247   -4.0122   -0.8161 H   0  0  0  0  0
    1.8735   -6.3350   -4.3957 H   0  0  0  0  0
    2.2925   -4.2796   -5.7155 H   0  0  0  0  0
    2.4357   -2.1201   -4.6326 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  8  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  7 36  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
  9 38  1  0  0  0
 10 11  1  0  0  0
 10 39  1  0  0  0
 10 40  1  0  0  0
 11 12  1  0  0  0
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 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 43  1  0  0  0
 17 18  1  0  0  0
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 18 19  2  0  0  0
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 20 21  2  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
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 24 25  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL117439

>  <PubChem CID>
10668661

>  <Formula>
C20H22ClN5O2

>  <Molecular Weight>
399.879000

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

>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1C(=O)N(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1C(=O)N(CCN1CCCN2C(=O)N3C=CC=CC3=N2)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C20H22ClN5O2/c1-15-19(27)24(17-7-4-6-16(21)14-17)13-12-23(15)9-5-11-26-20(28)25-10-3-2-8-18(25)22-26/h2-4,6-8,10,14-15H,5,9,11-13H2,1H3

>  <InChI Key>
UBRZXJVSJKXZNI-UHFFFAOYSA-N

