
 CHEMBL420924

 64 65  0  0  0  0  0  0  0  0999 V2000
    0.7780    0.3941    0.5515 C   0  0  0  0  0
    2.2806    0.1535    0.5206 C   0  0  0  0  0
    3.1355    1.2785    1.1543 C   0  0  0  0  0
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    6.4661   -0.4755   -4.7174 C   0  0  0  0  0
    4.1323   -0.4660   -5.6136 C   0  0  0  0  0
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    4.9086    3.5832   -4.1379 O   0  0  0  0  0
    6.8281    3.8646   -3.0285 N   0  0  0  0  0
    8.0038    3.4265   -2.3122 C   0  0  0  0  0
    6.6356    0.4937   -0.2778 O   0  0  0  0  0
    5.5202    1.7788    1.8733 N   0  0  0  0  0
    5.8882    1.7305    3.2053 C   0  0  0  0  0
    6.4619    2.7115    3.6801 O   0  0  0  0  0
    5.5909    0.5635    4.0852 C   0  0  0  0  0
    5.3525   -0.6470    3.5274 N   0  0  0  0  0
    5.0133   -1.6461    4.3621 C   0  0  0  0  0
    4.7166   -2.8965    3.8346 C   0  0  0  0  0
    4.3338   -3.9574    4.6555 C   0  0  0  0  0
    4.2503   -3.7649    6.0285 C   0  0  0  0  0
    4.5531   -2.5139    6.5700 C   0  0  0  0  0
    4.9332   -1.4484    5.7631 C   0  0  0  0  0
    5.2083   -0.2489    6.3141 N   0  0  0  0  0
    5.5398    0.7490    5.4554 C   0  0  0  0  0
    0.2655   -0.3832   -0.0246 H   0  0  0  0  0
    0.5249    1.3647    0.1158 H   0  0  0  0  0
    0.3846    0.3505    1.5715 H   0  0  0  0  0
    2.5688    0.0226   -0.5281 H   0  0  0  0  0
    2.4906   -0.7977    1.0265 H   0  0  0  0  0
    2.9812    2.2014    0.5834 H   0  0  0  0  0
    2.7300    0.7044    3.2258 H   0  0  0  0  0
    1.6209    1.9275    2.5883 H   0  0  0  0  0
    3.2388    2.3989    3.0306 H   0  0  0  0  0
    4.7383   -0.1138    1.5089 H   0  0  0  0  0
    4.7842   -0.1459   -0.8138 H   0  0  0  0  0
    5.4749    2.8361   -0.8183 H   0  0  0  0  0
    3.9351    2.1925   -1.3564 H   0  0  0  0  0
    6.5504    1.2684   -2.6362 H   0  0  0  0  0
    3.6791    1.3613   -3.7036 H   0  0  0  0  0
    4.3651   -0.0559   -2.9382 H   0  0  0  0  0
    5.4297    1.2301   -5.5008 H   0  0  0  0  0
    6.3167   -1.2944   -4.0055 H   0  0  0  0  0
    6.7708   -0.9120   -5.6747 H   0  0  0  0  0
    7.3016    0.1365   -4.3647 H   0  0  0  0  0
    3.8506   -1.3547   -5.0378 H   0  0  0  0  0
    4.5022   -0.7994   -6.5891 H   0  0  0  0  0
    3.2279    0.1272   -5.7854 H   0  0  0  0  0
    6.8795    4.7323   -3.5465 H   0  0  0  0  0
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    8.5416    2.6976   -2.9236 H   0  0  0  0  0
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    5.7223    2.6866    1.4675 H   0  0  0  0  0
    4.7791   -3.0464    2.7593 H   0  0  0  0  0
    4.1009   -4.9266    4.2209 H   0  0  0  0  0
    3.9500   -4.5823    6.6796 H   0  0  0  0  0
    4.4862   -2.3630    7.6450 H   0  0  0  0  0
    5.7421    1.7130    5.9110 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  5  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 18  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6 17  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 12  1  0  0  0
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 19 21  1  0  0  0
 19 20  2  0  0  0
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 22 23  1  0  0  0
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 23 24  2  0  0  0
 24 25  1  0  0  0
 24 60  1  0  0  0
 25 26  2  0  0  0
 25 61  1  0  0  0
 26 27  1  0  0  0
 26 62  1  0  0  0
 27 28  2  0  0  0
 27 63  1  0  0  0
 28 29  1  0  0  0
 29 30  2  0  0  0
 30 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL420924

>  <PubChem CID>
44309222

>  <Formula>
C23H34N4O3

>  <Molecular Weight>
414.550000

>  <IUPAC Name>
N-[(3S,4S,5S,7R)-5-hydroxy-3,9-dimethyl-7-(methylcarbamoyl)decan-4-yl]quinoxaline-2-carboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C)C(C(CC(CC(C)C)C(=O)NC)O)NC(=O)C1=NC2=CC=CC=C2N=C1

>  <Isomeric SMILES>
CC[C@H](C)[C@@H]([C@H](C[C@@H](CC(C)C)C(=O)NC)O)NC(=O)C1=NC2=CC=CC=C2N=C1

>  <InChI Std. ID>
InChI=1S/C23H34N4O3/c1-6-15(4)21(20(28)12-16(11-14(2)3)22(29)24-5)27-23(30)19-13-25-17-9-7-8-10-18(17)26-19/h7-10,13-16,20-21,28H,6,11-12H2,1-5H3,(H,24,29)(H,27,30)/t15-,16+,20-,21-/m0/s1

>  <InChI Key>
BFQFGBZTVCMUJM-GQSCTRQFSA-N

