
 CHEMBL192334

 68 72  0  0  0  0  0  0  0  0999 V2000
    2.2137   -1.1731    0.3830 C   0  0  0  0  0
    2.2827    0.0791    1.2313 C   0  0  0  0  0
    1.6518    0.0832    2.2927 O   0  0  0  0  0
    2.9420    1.2113    0.7183 N   0  0  0  0  0
    4.1999    1.1505   -0.0020 C   0  0  0  0  0
    4.8025    2.2969   -0.5711 C   0  0  0  0  0
    5.9549    2.1423   -1.3913 C   0  0  0  0  0
    6.5534    0.9013   -1.5844 C   0  0  0  0  0
    6.0654   -0.1926   -0.9000 C   0  0  0  0  0
    4.9157   -0.0590   -0.1134 C   0  0  0  0  0
    7.6842    0.8935   -2.4299 O   0  0  0  0  0
    8.2558   -0.2597   -2.9516 C   0  0  0  0  0
    7.9289   -1.4170   -2.7293 O   0  0  0  0  0
    9.3683    0.0879   -3.8769 C   0  0  0  0  0
    9.6472    1.3955   -4.2842 C   0  0  0  0  0
   10.6945    1.6434   -5.1856 C   0  0  0  0  0
   11.4810    0.6007   -5.7093 C   0  0  0  0  0
   11.1809   -0.7053   -5.2876 C   0  0  0  0  0
   10.1447   -0.9603   -4.3828 C   0  0  0  0  0
   12.5785    0.8615   -6.6707 C   0  0  0  0  0
   12.4601    1.8396   -7.6742 C   0  0  0  0  0
   13.4961    2.0830   -8.5832 C   0  0  0  0  0
   14.6726    1.3440   -8.5136 C   0  0  0  0  0
   14.8159    0.3667   -7.5352 C   0  0  0  0  0
   13.7824    0.1330   -6.6212 C   0  0  0  0  0
    4.3467    3.7191   -0.2100 C   0  0  0  0  0
    2.8528    3.6521    0.1431 C   0  0  0  0  0
    2.4333    2.5509    1.1430 C   0  0  0  0  0
    2.8705    2.8712    2.5846 C   0  0  0  0  0
    0.8726    2.6069    1.1009 C   0  0  0  0  0
    4.4414    4.6565   -1.4556 C   0  0  0  0  0
    5.1951    4.3647    0.9202 C   0  0  0  0  0
    6.2543    3.6843    1.5560 C   0  0  0  0  0
    7.0293    4.2935    2.5484 C   0  0  0  0  0
    6.7652    5.6021    2.9327 C   0  0  0  0  0
    5.7218    6.2979    2.3315 C   0  0  0  0  0
    4.9467    5.6840    1.3409 C   0  0  0  0  0
    2.5034   -1.0008   -0.6557 H   0  0  0  0  0
    1.1736   -1.5200    0.3654 H   0  0  0  0  0
    2.8209   -1.9629    0.8366 H   0  0  0  0  0
    6.4310    3.0055   -1.8479 H   0  0  0  0  0
    6.5493   -1.1629   -0.9381 H   0  0  0  0  0
    4.6323   -0.9403    0.4429 H   0  0  0  0  0
    9.0624    2.2373   -3.9210 H   0  0  0  0  0
   10.8938    2.6755   -5.4700 H   0  0  0  0  0
   11.7426   -1.5535   -5.6745 H   0  0  0  0  0
    9.9433   -1.9872   -4.0846 H   0  0  0  0  0
   11.5458    2.4206   -7.7731 H   0  0  0  0  0
   13.3788    2.8455   -9.3464 H   0  0  0  0  0
   15.4766    1.5284   -9.2219 H   0  0  0  0  0
   15.7323   -0.2156   -7.4760 H   0  0  0  0  0
   13.9363   -0.6260   -5.8578 H   0  0  0  0  0
    2.4948    4.6285    0.4988 H   0  0  0  0  0
    2.3006    3.4673   -0.7932 H   0  0  0  0  0
    3.9360    2.6888    2.7391 H   0  0  0  0  0
    2.3477    2.2442    3.3142 H   0  0  0  0  0
    2.6498    3.9122    2.8455 H   0  0  0  0  0
    0.4919    2.2294    0.1439 H   0  0  0  0  0
    0.5106    3.6348    1.2227 H   0  0  0  0  0
    0.3982    2.0245    1.8957 H   0  0  0  0  0
    4.0132    4.1828   -2.3469 H   0  0  0  0  0
    5.4747    4.9382   -1.6872 H   0  0  0  0  0
    3.8944    5.5940   -1.3004 H   0  0  0  0  0
    6.5013    2.6560    1.3056 H   0  0  0  0  0
    7.8368    3.7398    3.0178 H   0  0  0  0  0
    7.3687    6.0767    3.7009 H   0  0  0  0  0
    5.5111    7.3214    2.6317 H   0  0  0  0  0
    4.1411    6.2693    0.8970 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 28  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 26  1  0  0  0
  7  8  2  0  0  0
  7 41  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 50  1  0  0  0
 24 25  2  0  0  0
 24 51  1  0  0  0
 25 52  1  0  0  0
 26 27  1  0  0  0
 26 32  1  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
 27 54  1  0  0  0
 28 30  1  0  0  0
 28 29  1  0  0  0
 29 55  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 31 62  1  0  0  0
 31 63  1  0  0  0
 32 33  2  0  0  0
 32 37  1  0  0  0
 33 34  1  0  0  0
 33 64  1  0  0  0
 34 35  2  0  0  0
 34 65  1  0  0  0
 35 36  1  0  0  0
 35 66  1  0  0  0
 36 37  2  0  0  0
 36 67  1  0  0  0
 37 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL192334

>  <PubChem CID>
11443213

>  <Formula>
C33H31NO3

>  <Molecular Weight>
489.615000

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

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(CC1(C)C)(C)C5=CC=CC=C5

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)OC(=O)C3=CC=C(C=C3)C4=CC=CC=C4)C(CC1(C)C)(C)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C33H31NO3/c1-23(35)34-30-20-19-28(21-29(30)33(4,22-32(34,2)3)27-13-9-6-10-14-27)37-31(36)26-17-15-25(16-18-26)24-11-7-5-8-12-24/h5-21H,22H2,1-4H3

>  <InChI Key>
OVWRFBGLNCIAAX-UHFFFAOYSA-N

