
 CHEMBL2036782

 55 57  0  0  0  0  0  0  0  0999 V2000
    6.8158    3.0759   -2.6471 C   0  0  0  0  0
    7.6649    3.4445   -1.4191 C   0  0  0  0  0
    9.0869    3.7586   -1.9133 C   0  0  0  0  0
    7.0792    4.5679   -0.6346 N   0  0  0  0  0
    7.9252    4.9139    0.5292 C   0  0  0  0  0
    7.2694    5.9109    1.5066 C   0  0  0  0  0
    5.9673    5.4420    2.0039 N   0  0  0  0  0
    5.0751    5.2685    0.8239 C   0  0  0  0  0
    5.6959    4.2521   -0.1837 C   0  0  0  0  0
    3.6716    4.7642    1.2538 C   0  0  0  0  0
    3.2249    3.7069    0.7937 O   0  0  0  0  0
    2.8876    5.5531    2.1072 N   0  0  0  0  0
    3.4721    6.5445    3.0323 C   0  0  0  0  0
    2.4397    7.4871    3.6911 C   0  0  0  0  0
    1.2728    6.7464    4.1754 N   0  0  0  0  0
    0.6385    5.9660    3.1169 C   0  0  0  0  0
    1.6166    4.9443    2.5343 C   0  0  0  0  0
    1.2644    6.1788    5.4505 C   0  0  0  0  0
    0.8770    5.0299    5.6488 O   0  0  0  0  0
    1.6297    7.0671    6.4411 N   0  0  0  0  0
    1.6880    6.7494    7.8150 C   0  0  0  0  0
    1.4290    7.7646    8.7405 C   0  0  0  0  0
    1.4228    7.4867   10.1138 C   0  0  0  0  0
    1.7128    6.1969   10.5704 C   0  0  0  0  0
    2.0112    5.1918    9.6496 C   0  0  0  0  0
    1.9966    5.4673    8.2787 C   0  0  0  0  0
    1.7177    5.7826   12.2471 Cl  0  0  0  0  0
    1.0294    8.7811   11.1907 Cl  0  0  0  0  0
    5.8479    2.6525   -2.3613 H   0  0  0  0  0
    7.3194    2.3128   -3.2517 H   0  0  0  0  0
    6.6398    3.9475   -3.2865 H   0  0  0  0  0
    7.7272    2.5518   -0.7814 H   0  0  0  0  0
    9.1121    4.6907   -2.4882 H   0  0  0  0  0
    9.4601    2.9558   -2.5597 H   0  0  0  0  0
    9.7973    3.8422   -1.0849 H   0  0  0  0  0
    8.8560    5.3773    0.1837 H   0  0  0  0  0
    8.1898    4.0059    1.0873 H   0  0  0  0  0
    7.9347    6.0633    2.3633 H   0  0  0  0  0
    7.1518    6.8905    1.0256 H   0  0  0  0  0
    6.0987    4.5179    2.4200 H   0  0  0  0  0
    4.9252    6.2336    0.3221 H   0  0  0  0  0
    5.6870    3.2511    0.2712 H   0  0  0  0  0
    5.0343    4.2203   -1.0574 H   0  0  0  0  0
    4.2045    7.1592    2.5025 H   0  0  0  0  0
    3.9894    5.9761    3.8146 H   0  0  0  0  0
    2.9202    8.0445    4.5010 H   0  0  0  0  0
    2.0772    8.2122    2.9532 H   0  0  0  0  0
   -0.2564    5.4642    3.5012 H   0  0  0  0  0
    0.3152    6.6696    2.3405 H   0  0  0  0  0
    1.8648    4.1752    3.2756 H   0  0  0  0  0
    1.1417    4.4423    1.6839 H   0  0  0  0  0
    1.4528    8.0317    6.1966 H   0  0  0  0  0
    1.1879    8.7686    8.4015 H   0  0  0  0  0
    2.2481    4.1853    9.9872 H   0  0  0  0  0
    2.2349    4.6623    7.5868 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  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  9  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 41  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 17  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 46  1  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  1  0  0  0
 16 48  1  0  0  0
 16 49  1  0  0  0
 17 50  1  0  0  0
 17 51  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
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 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 26 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2036782

>  <PubChem CID>
57656833

>  <Formula>
C19H27Cl2N5O2

>  <Molecular Weight>
428.358000

>  <IUPAC Name>
N-(3,4-dichlorophenyl)-4-[(2R)-4-propan-2-ylpiperazine-2-carbonyl]piperazine-1-carboxamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)N1CCNC(C1)C(=O)N2CCN(CC2)C(=O)NC3=CC(=C(C=C3)Cl)Cl

>  <Isomeric SMILES>
CC(C)N1CCN[C@H](C1)C(=O)N2CCN(CC2)C(=O)NC3=CC(=C(C=C3)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C19H27Cl2N5O2/c1-13(2)26-6-5-22-17(12-26)18(27)24-7-9-25(10-8-24)19(28)23-14-3-4-15(20)16(21)11-14/h3-4,11,13,17,22H,5-10,12H2,1-2H3,(H,23,28)/t17-/m1/s1

>  <InChI Key>
OOGWCCRYNCAIBK-QGZVFWFLSA-N

