
 SMR000044012

 61 63  0  0  0  0  0  0  0  0999 V2000
    4.2602    4.6501    5.9375 C   0  0  0  0  0
    3.3859    5.4060    4.9458 C   0  0  0  0  0
    3.8375    5.2392    3.4819 C   0  0  0  0  0
    2.7361    5.7073    2.5013 C   0  0  0  0  0
    2.4088    7.1936    2.5542 C   0  0  0  0  0
    5.1890    5.9293    3.2223 C   0  0  0  0  0
    5.5670    5.7989    1.8412 O   0  0  0  0  0
    6.3129    4.7083    1.5090 C   0  0  0  0  0
    6.6593    3.8539    2.3204 O   0  0  0  0  0
    6.5998    4.6205    0.0271 C   0  0  0  0  0
    6.0482    5.7461   -0.7468 C   0  0  0  0  0
    5.5749    6.5904   -1.3939 N   0  0  0  0  0
    8.0808    4.4522   -0.2189 C   0  0  0  0  0
    8.8404    5.5871   -0.1862 N   0  0  0  0  0
   10.1681    5.4485   -0.3361 C   0  0  0  0  0
   10.9887    6.5699   -0.3070 C   0  0  0  0  0
   12.3729    6.4597   -0.4462 C   0  0  0  0  0
   12.9450    5.2063   -0.6185 C   0  0  0  0  0
   12.1264    4.0763   -0.6543 C   0  0  0  0  0
   10.7467    4.1764   -0.5173 C   0  0  0  0  0
    9.9915    3.0627   -0.5518 N   0  0  0  0  0
    8.6547    3.1815   -0.3894 C   0  0  0  0  0
    7.8692    2.0218   -0.3766 N   0  0  0  0  0
    7.2798    1.6993   -1.6899 C   0  0  0  0  0
    6.2280    0.5745   -1.4871 C   0  0  0  0  0
    6.7083   -0.6330   -0.7655 N   0  0  0  0  0
    8.1394   -0.4864   -0.4183 C   0  0  0  0  0
    8.5303    0.8520    0.2606 C   0  0  0  0  0
    5.9184   -0.9151    0.4442 C   0  0  0  0  0
    4.4953   -1.3626    0.1283 C   0  0  0  0  0
    3.8578    4.7605    6.9498 H   0  0  0  0  0
    5.2852    5.0304    5.9477 H   0  0  0  0  0
    4.2882    3.5820    5.7001 H   0  0  0  0  0
    3.3748    6.4666    5.2225 H   0  0  0  0  0
    2.3582    5.0381    5.0537 H   0  0  0  0  0
    3.9675    4.1658    3.2863 H   0  0  0  0  0
    1.8176    5.1421    2.7040 H   0  0  0  0  0
    3.0260    5.4496    1.4753 H   0  0  0  0  0
    2.0777    7.4988    3.5508 H   0  0  0  0  0
    1.5987    7.4208    1.8532 H   0  0  0  0  0
    3.2698    7.8053    2.2703 H   0  0  0  0  0
    5.9792    5.5370    3.8713 H   0  0  0  0  0
    5.1248    7.0015    3.4355 H   0  0  0  0  0
    6.0392    3.7428   -0.3132 H   0  0  0  0  0
   10.5380    7.5501   -0.1707 H   0  0  0  0  0
   12.9964    7.3498   -0.4178 H   0  0  0  0  0
   14.0220    5.1031   -0.7242 H   0  0  0  0  0
   12.5723    3.0936   -0.7872 H   0  0  0  0  0
    8.0541    1.3844   -2.4015 H   0  0  0  0  0
    6.7752    2.5688   -2.1280 H   0  0  0  0  0
    5.3758    1.0276   -0.9642 H   0  0  0  0  0
    5.8564    0.2593   -2.4686 H   0  0  0  0  0
    8.4770   -1.3260    0.2024 H   0  0  0  0  0
    8.7137   -0.5846   -1.3499 H   0  0  0  0  0
    8.2204    0.8304    1.3121 H   0  0  0  0  0
    9.6249    0.9064    0.2529 H   0  0  0  0  0
    5.8947   -0.0518    1.1206 H   0  0  0  0  0
    6.3902   -1.7385    0.9959 H   0  0  0  0  0
    3.9016   -0.5610   -0.3203 H   0  0  0  0  0
    3.9911   -1.6694    1.0511 H   0  0  0  0  0
    4.4930   -2.2187   -0.5543 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 13  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  3  0  0  0
 13 22  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 20  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 46  1  0  0  0
 18 19  1  0  0  0
 18 47  1  0  0  0
 19 20  2  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 28  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 25 26  1  0  0  0
 25 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 55  1  0  0  0
 28 56  1  0  0  0
 29 30  1  0  0  0
 29 57  1  0  0  0
 29 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 30 61  1  0  0  0
M  END

>  <Chemical Name>
SMR000044012

>  <PubChem CID>
663230

>  <Formula>
C23H31N5O2

>  <Molecular Weight>
409.534000

>  <IUPAC Name>
2-ethylbutyl 2-cyano-2-[3-(4-ethylpiperazin-1-yl)quinoxalin-2-yl]acetate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CCC(CC)COC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC

>  <Isomeric SMILES>
CCC(CC)COC(=O)C(C#N)C1=NC2=CC=CC=C2N=C1N3CCN(CC3)CC

>  <InChI Std. ID>
InChI=1S/C23H31N5O2/c1-4-17(5-2)16-30-23(29)18(15-24)21-22(28-13-11-27(6-3)12-14-28)26-20-10-8-7-9-19(20)25-21/h7-10,17-18H,4-6,11-14,16H2,1-3H3

>  <InChI Key>
ACIVIROIWGZWTE-UHFFFAOYSA-N

