
 CHEMBL499582

 79 83  0  0  0  0  0  0  0  0999 V2000
   11.0627   -5.2253   -3.8373 C   0  0  0  0  0
   10.8371   -3.7603   -3.5856 C   0  0  0  0  0
   10.9034   -2.8633   -4.6622 C   0  0  0  0  0
   10.6886   -1.4928   -4.4872 C   0  0  0  0  0
   10.3515   -1.0023   -3.2138 C   0  0  0  0  0
   10.3438   -1.8853   -2.1247 C   0  0  0  0  0
   10.6091   -3.2564   -2.2934 C   0  0  0  0  0
   10.6408   -4.1525   -1.0846 C   0  0  0  0  0
   10.0268    0.3778   -3.0813 N   0  0  0  0  0
   10.2025    1.2369   -4.1542 C   0  0  0  0  0
    9.9889    2.4447   -4.1568 O   0  0  0  0  0
   10.6404    0.6044   -5.4476 C   0  0  0  0  0
   10.8337   -0.6648   -5.6144 N   0  0  0  0  0
    9.4811    0.9272   -1.8463 C   0  0  0  0  0
   10.5477    1.3844   -0.8375 C   0  0  0  0  0
   11.7450    1.2719   -1.1041 O   0  0  0  0  0
   10.0762    1.9239    0.3680 N   0  0  0  0  0
    8.6723    2.2768    0.5619 C   0  0  0  0  0
   11.0141    2.5246    1.3464 C   0  0  0  0  0
   12.3334    1.7432    1.6558 C   0  0  0  0  0
   12.1872    0.3295    2.0944 N   0  0  0  0  0
   11.5337    0.2233    3.4152 C   0  0  0  0  0
   11.5520   -1.2184    3.9521 C   0  0  0  0  0
   12.8890   -1.7226    4.0462 O   0  0  0  0  0
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   11.3975    6.3094    1.8115 C   0  0  0  0  0
   11.9667    6.7377    0.6008 C   0  0  0  0  0
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   12.3582    8.1503    0.3826 C   0  0  0  0  0
   11.6150    9.2154    0.9228 C   0  0  0  0  0
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   13.1566   10.8451    0.0005 C   0  0  0  0  0
   13.9039    9.8085   -0.5510 C   0  0  0  0  0
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   11.1905   11.6221    1.3732 C   0  0  0  0  0
   10.5514   11.3862    2.3922 O   0  0  0  0  0
   11.1852   12.8462    0.7362 N   0  0  0  0  0
   10.3636   13.9226    1.2280 C   0  0  0  0  0
   10.9961   -5.4610   -4.9050 H   0  0  0  0  0
   10.2970   -5.8244   -3.3334 H   0  0  0  0  0
   12.0527   -5.5240   -3.4808 H   0  0  0  0  0
   11.1306   -3.2261   -5.6628 H   0  0  0  0  0
   10.1690   -1.5206   -1.1166 H   0  0  0  0  0
   11.5767   -4.7204   -1.0583 H   0  0  0  0  0
    9.7931   -4.8438   -1.0997 H   0  0  0  0  0
   10.5906   -3.5753   -0.1551 H   0  0  0  0  0
   10.7692    1.3072   -6.2850 H   0  0  0  0  0
    8.8163    0.1890   -1.3877 H   0  0  0  0  0
    8.8720    1.8029   -2.1012 H   0  0  0  0  0
    7.9989    1.6089    0.0235 H   0  0  0  0  0
    8.5150    3.2985    0.2037 H   0  0  0  0  0
    8.4163    2.2143    1.6236 H   0  0  0  0  0
   10.4583    2.5138    2.2936 H   0  0  0  0  0
   12.8819    2.2994    2.4309 H   0  0  0  0  0
   12.9871    1.7773    0.7769 H   0  0  0  0  0
   10.4890    0.5438    3.3466 H   0  0  0  0  0
   12.0439    0.8723    4.1386 H   0  0  0  0  0
   11.1200   -1.2423    4.9578 H   0  0  0  0  0
   10.9568   -1.8874    3.3191 H   0  0  0  0  0
   14.5288   -2.0746    2.8701 H   0  0  0  0  0
   12.9745   -2.3923    2.0861 H   0  0  0  0  0
   14.1823    0.3371    2.8169 H   0  0  0  0  0
   13.9884   -0.3167    1.1784 H   0  0  0  0  0
   10.6423    4.6880    2.9943 H   0  0  0  0  0
   11.2235    7.0174    2.6199 H   0  0  0  0  0
   12.5923    6.0279   -1.3533 H   0  0  0  0  0
   12.0849    3.6976   -0.9523 H   0  0  0  0  0
   10.7116    9.0164    1.4976 H   0  0  0  0  0
   13.5031   11.8670   -0.1210 H   0  0  0  0  0
   14.8074   10.0260   -1.1156 H   0  0  0  0  0
   14.1375    7.6963   -0.7763 H   0  0  0  0  0
   11.5248   12.9035   -0.2141 H   0  0  0  0  0
   10.4933   14.0280    2.3086 H   0  0  0  0  0
    9.3168   13.6982    1.0069 H   0  0  0  0  0
   10.6611   14.8456    0.7251 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL499582

>  <PubChem CID>
44561237

>  <Formula>
C33H37N5O4

>  <Molecular Weight>
567.690000

>  <IUPAC Name>
3-[4-[1-[[2-(6,7-dimethyl-2-oxoquinoxalin-1-yl)acetyl]-methylamino]-2-morpholin-4-ylethyl]phenyl]-N-methylbenzamide

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC2=C(C=C1C)N(C(=O)C=N2)CC(=O)N(C)C(CN3CCOCC3)C4=CC=C(C=C4)C5=CC(=CC=C5)C(=O)NC

>  <Isomeric SMILES>
CC1=CC2=C(C=C1C)N(C(=O)C=N2)CC(=O)N(C)C(CN3CCOCC3)C4=CC=C(C=C4)C5=CC(=CC=C5)C(=O)NC

>  <InChI Std. ID>
InChI=1S/C33H37N5O4/c1-22-16-28-29(17-23(22)2)38(31(39)19-35-28)21-32(40)36(4)30(20-37-12-14-42-15-13-37)25-10-8-24(9-11-25)26-6-5-7-27(18-26)33(41)34-3/h5-11,16-19,30H,12-15,20-21H2,1-4H3,(H,34,41)

>  <InChI Key>
DWAGGUQJLSNEEU-UHFFFAOYSA-N

