
 CHEMBL1921875

 71 74  0  0  0  0  0  0  0  0999 V2000
    2.7370   -0.5726    1.6595 C   0  0  0  0  0
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    1.8498    0.9512   -1.9623 H   0  0  0  0  0
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    6.7074    3.7515    0.5897 H   0  0  0  0  0
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    7.0788    0.4676    1.9342 H   0  0  0  0  0
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    4.5342    5.0328    6.8287 H   0  0  0  0  0
    4.2935    3.5139    4.8836 H   0  0  0  0  0
    7.5411    0.2643    6.0178 H   0  0  0  0  0
    8.4443    1.0775    7.2114 H   0  0  0  0  0
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    3.4378    5.9756   -4.7030 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1921875

>  <PubChem CID>
57397854

>  <Formula>
C24H33Cl2N9O3

>  <Molecular Weight>
566.488000

>  <IUPAC Name>
3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CCC1CN(CCN1C2CCN(CC2)C(=O)C3=C(N=C(C=C3)Cl)N)C4=NC(=C(N=C4Cl)C(=O)NCCO)N

>  <Isomeric SMILES>
CC[C@H]1CN(CCN1C2CCN(CC2)C(=O)C3=C(N=C(C=C3)Cl)N)C4=NC(=C(N=C4Cl)C(=O)NCCO)N

>  <InChI Std. ID>
InChI=1S/C24H33Cl2N9O3/c1-2-14-13-34(22-19(26)31-18(21(28)32-22)23(37)29-7-12-36)10-11-35(14)15-5-8-33(9-6-15)24(38)16-3-4-17(25)30-20(16)27/h3-4,14-15,36H,2,5-13H2,1H3,(H2,27,30)(H2,28,32)(H,29,37)/t14-/m0/s1

>  <InChI Key>
AQQKZOGAQKRTLT-AWEZNQCLSA-N

