
 MLS000068755

 47 50  0  0  0  0  0  0  0  0999 V2000
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    8.9911   -1.7984   -2.0804 C   0  0  0  0  0
    8.6128   -0.8054   -0.9840 C   0  0  0  0  0
    8.3348    0.5855   -1.5579 C   0  0  0  0  0
    7.9482    1.5309   -0.5210 N   0  0  0  0  0
    6.6914    1.9564   -0.1051 C   0  0  0  0  0
    6.9154    2.9342    0.8676 C   0  0  0  0  0
    8.2989    3.1088    1.0373 C   0  0  0  0  0
    9.0064    3.9388    1.8444 N   0  0  0  0  0
   10.3399    3.8519    1.7001 C   0  0  0  0  0
   11.1450    4.6768    2.4759 C   0  0  0  0  0
   12.5366    4.6530    2.3681 C   0  0  0  0  0
   13.1381    3.7857    1.4673 C   0  0  0  0  0
   12.3421    2.9464    0.6871 C   0  0  0  0  0
   10.9573    2.9592    0.7836 C   0  0  0  0  0
   10.2569    2.1254   -0.0024 N   0  0  0  0  0
    8.9220    2.2405    0.1606 C   0  0  0  0  0
    5.9043    3.6421    1.5836 C   0  0  0  0  0
    5.0265    4.1756    2.1268 N   0  0  0  0  0
    5.4218    1.5795   -0.5474 N   0  0  0  0  0
    5.0496    0.5023   -1.3213 C   0  0  0  0  0
    5.7595   -0.4375   -1.6541 O   0  0  0  0  0
    3.6038    0.4344   -1.7030 C   0  0  0  0  0
    3.0524   -0.8559   -1.8213 C   0  0  0  0  0
    1.7155   -1.0375   -2.1800 C   0  0  0  0  0
    0.9099    0.0678   -2.4306 C   0  0  0  0  0
    1.4436    1.3528   -2.3308 C   0  0  0  0  0
    2.7866    1.5424   -1.9750 C   0  0  0  0  0
    3.3462    3.1776   -1.9413 Cl  0  0  0  0  0
    9.4900   -3.8874   -2.3088 H   0  0  0  0  0
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    8.2119   -1.8244   -2.8506 H   0  0  0  0  0
    9.9191   -1.4751   -2.5662 H   0  0  0  0  0
    9.4303   -0.7458   -0.2538 H   0  0  0  0  0
    7.7439   -1.1736   -0.4267 H   0  0  0  0  0
    7.5900    0.6058   -2.3545 H   0  0  0  0  0
    9.2464    0.9712   -2.0326 H   0  0  0  0  0
   10.6754    5.3599    3.1807 H   0  0  0  0  0
   13.1423    5.3123    2.9850 H   0  0  0  0  0
   14.2206    3.7586    1.3684 H   0  0  0  0  0
   12.8151    2.2675   -0.0201 H   0  0  0  0  0
    4.6549    2.1608   -0.2146 H   0  0  0  0  0
    3.6705   -1.7334   -1.6328 H   0  0  0  0  0
    1.3085   -2.0425   -2.2667 H   0  0  0  0  0
   -0.1317   -0.0696   -2.7133 H   0  0  0  0  0
    0.8050    2.2080   -2.5433 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
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  4 38  1  0  0  0
  5  6  1  0  0  0
  5 17  1  0  0  0
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M  END

>  <Chemical Name>
MLS000068755

>  <PubChem CID>
658797

>  <Formula>
C22H18ClN5O

>  <Molecular Weight>
403.870000

>  <IUPAC Name>
N-(1-butyl-3-cyanopyrrolo[3,2-b]quinoxalin-2-yl)-2-chlorobenzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCN1C(=C(C2=NC3=CC=CC=C3N=C21)C#N)NC(=O)C4=CC=CC=C4Cl

>  <Isomeric SMILES>
CCCCN1C(=C(C2=NC3=CC=CC=C3N=C21)C#N)NC(=O)C4=CC=CC=C4Cl

>  <InChI Std. ID>
InChI=1S/C22H18ClN5O/c1-2-3-12-28-20(27-22(29)14-8-4-5-9-16(14)23)15(13-24)19-21(28)26-18-11-7-6-10-17(18)25-19/h4-11H,2-3,12H2,1H3,(H,27,29)

>  <InChI Key>
ABIGPTDIQKRVCS-UHFFFAOYSA-N

