
 CHEMBL361167

 56 59  0  0  0  0  0  0  0  0999 V2000
    1.1049    0.5757   -0.0429 C   0  0  0  0  0
    1.0212    1.9523    0.5849 C   0  0  0  0  0
    0.1185    2.1533    1.4021 O   0  0  0  0  0
    2.0155    2.8973    0.2788 N   0  0  0  0  0
    2.7782    2.8737   -0.9339 C   0  0  0  0  0
    4.0904    3.3858   -0.9703 C   0  0  0  0  0
    4.8536    3.2218   -2.1539 C   0  0  0  0  0
    4.3054    2.6649   -3.3161 C   0  0  0  0  0
    2.9771    2.2617   -3.2890 C   0  0  0  0  0
    2.2262    2.3686   -2.1165 C   0  0  0  0  0
    5.1291    2.5624   -4.4551 N   0  0  0  0  0
    4.7615    2.1476   -5.7261 C   0  0  0  0  0
    3.6271    1.8177   -6.0634 O   0  0  0  0  0
    5.8562    2.1445   -6.6777 C   0  0  0  0  0
    5.8684    1.8355   -8.0253 C   0  0  0  0  0
    7.2016    1.9891   -8.4679 C   0  0  0  0  0
    7.9254    2.3826   -7.3670 C   0  0  0  0  0
    7.1219    2.4851   -6.2747 O   0  0  0  0  0
    4.6552    4.1066    0.2644 C   0  0  0  0  0
    3.4555    4.9187    0.8174 C   0  0  0  0  0
    2.1965    4.0783    1.1784 C   0  0  0  0  0
    2.2942    3.6544    2.6654 C   0  0  0  0  0
    0.9808    5.0301    1.0320 C   0  0  0  0  0
    5.7242    5.1640   -0.1488 C   0  0  0  0  0
    5.3030    3.1836    1.3153 C   0  0  0  0  0
    5.4307    1.7959    1.1260 C   0  0  0  0  0
    6.0452    0.9851    2.0860 C   0  0  0  0  0
    6.5535    1.5426    3.2544 C   0  0  0  0  0
    6.4432    2.9117    3.4675 C   0  0  0  0  0
    5.8239    3.7213    2.5111 C   0  0  0  0  0
    0.3897    0.4977   -0.8657 H   0  0  0  0  0
    0.8306   -0.1666    0.7143 H   0  0  0  0  0
    2.1133    0.3230   -0.3759 H   0  0  0  0  0
    5.8896    3.5501   -2.1752 H   0  0  0  0  0
    2.4800    1.8467   -4.1596 H   0  0  0  0  0
    1.1806    2.0801   -2.1713 H   0  0  0  0  0
    6.1001    2.8399   -4.3621 H   0  0  0  0  0
    5.0049    1.5349   -8.6043 H   0  0  0  0  0
    7.5859    1.8306   -9.4658 H   0  0  0  0  0
    8.9688    2.6171   -7.2069 H   0  0  0  0  0
    3.7535    5.5387    1.6736 H   0  0  0  0  0
    3.1682    5.6468    0.0411 H   0  0  0  0  0
    2.9700    2.8061    2.8036 H   0  0  0  0  0
    1.3244    3.3565    3.0765 H   0  0  0  0  0
    2.6446    4.4803    3.2951 H   0  0  0  0  0
    0.8423    5.3270   -0.0146 H   0  0  0  0  0
    1.1178    5.9402    1.6268 H   0  0  0  0  0
    0.0434    4.5698    1.3573 H   0  0  0  0  0
    5.3748    5.7880   -0.9808 H   0  0  0  0  0
    6.6688    4.6961   -0.4506 H   0  0  0  0  0
    5.9633    5.8474    0.6750 H   0  0  0  0  0
    5.0531    1.3105    0.2296 H   0  0  0  0  0
    6.1264   -0.0856    1.9163 H   0  0  0  0  0
    7.0337    0.9110    3.9968 H   0  0  0  0  0
    6.8395    3.3531    4.3783 H   0  0  0  0  0
    5.7569    4.7873    2.7170 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  4  1  0  0  0
  2  3  2  0  0  0
  4 21  1  0  0  0
  4  5  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 38  1  0  0  0
 16 17  2  0  0  0
 16 39  1  0  0  0
 17 18  1  0  0  0
 17 40  1  0  0  0
 19 20  1  0  0  0
 19 25  1  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 23  1  0  0  0
 21 22  1  0  0  0
 22 43  1  0  0  0
 22 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 49  1  0  0  0
 24 50  1  0  0  0
 24 51  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 27 28  2  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 29 30  2  0  0  0
 29 55  1  0  0  0
 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL361167

>  <PubChem CID>
11258158

>  <Formula>
C25H26N2O3

>  <Molecular Weight>
402.494000

>  <IUPAC Name>
N-(1-acetyl-2,2,4-trimethyl-4-phenyl-3H-quinolin-6-yl)furan-2-carboxamide

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=CO3)C(CC1(C)C)(C)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)NC(=O)C3=CC=CO3)C(CC1(C)C)(C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C25H26N2O3/c1-17(28)27-21-13-12-19(26-23(29)22-11-8-14-30-22)15-20(21)25(4,16-24(27,2)3)18-9-6-5-7-10-18/h5-15H,16H2,1-4H3,(H,26,29)

>  <InChI Key>
JAPOEXTWJODKEF-UHFFFAOYSA-N

