
 CHEMBL195321

 69 72  0  0  0  0  0  0  0  0999 V2000
    1.0307   -0.6600    1.1846 C   0  0  0  0  0
    1.9932   -0.2289    0.1067 C   0  0  0  0  0
    2.1838   -1.0409   -0.8066 O   0  0  0  0  0
    2.5969    1.0434    0.1694 N   0  0  0  0  0
    3.8866    1.2549   -0.4967 C   0  0  0  0  0
    4.4386    2.5411   -0.7069 C   0  0  0  0  0
    5.6582    2.6712   -1.4313 C   0  0  0  0  0
    6.3636    1.5676   -1.9091 C   0  0  0  0  0
    5.8619    0.3033   -1.6480 C   0  0  0  0  0
    4.6586    0.1575   -0.9411 C   0  0  0  0  0
    7.6184    1.7146   -2.7020 C   0  0  0  0  0
    7.9642    0.8390   -3.4845 O   0  0  0  0  0
    8.3486    2.8661   -2.4793 N   0  0  0  0  0
    9.5959    3.1077   -3.1842 C   0  0  0  0  0
   10.2056    4.4568   -2.7956 C   0  0  0  0  0
   11.4956    4.7796   -3.5081 C   0  0  0  0  0
   11.6209    5.9649   -4.2422 C   0  0  0  0  0
   12.8278    6.2853   -4.8701 C   0  0  0  0  0
   13.9294    5.4334   -4.7762 C   0  0  0  0  0
   13.8132    4.2532   -4.0439 C   0  0  0  0  0
   12.6068    3.9323   -3.4099 C   0  0  0  0  0
   15.0480    5.8678   -5.4319 O   0  0  0  0  0
   16.1936    5.0278   -5.3709 C   0  0  0  0  0
    3.8075    3.8162   -0.1386 C   0  0  0  0  0
    2.3115    3.5343    0.0604 C   0  0  0  0  0
    1.9495    2.2377    0.8240 C   0  0  0  0  0
    2.3392    2.3306    2.3111 C   0  0  0  0  0
    0.3942    2.2153    0.7329 C   0  0  0  0  0
    3.8705    4.9700   -1.1921 C   0  0  0  0  0
    4.5013    4.3293    1.1512 C   0  0  0  0  0
    5.5891    3.6604    1.7465 C   0  0  0  0  0
    6.2093    4.1540    2.8990 C   0  0  0  0  0
    5.7579    5.3292    3.4870 C   0  0  0  0  0
    4.6840    6.0094    2.9253 C   0  0  0  0  0
    4.0634    5.5165    1.7728 C   0  0  0  0  0
    1.2096   -0.1769    2.1403 H   0  0  0  0  0
    1.1617   -1.7340    1.3578 H   0  0  0  0  0
    0.0031   -0.5032    0.8465 H   0  0  0  0  0
    6.0553    3.6623   -1.6271 H   0  0  0  0  0
    6.3932   -0.5824   -1.9916 H   0  0  0  0  0
    4.3576   -0.8687   -0.7476 H   0  0  0  0  0
    8.1614    3.4037   -1.6439 H   0  0  0  0  0
    9.3898    3.0683   -4.2606 H   0  0  0  0  0
   10.2724    2.2786   -2.9499 H   0  0  0  0  0
   10.3945    4.4830   -1.7144 H   0  0  0  0  0
    9.4668    5.2463   -2.9869 H   0  0  0  0  0
   10.7847    6.6547   -4.3307 H   0  0  0  0  0
   12.9111    7.2104   -5.4353 H   0  0  0  0  0
   14.6417    3.5609   -3.9392 H   0  0  0  0  0
   12.5506    3.0121   -2.8319 H   0  0  0  0  0
   16.9940    5.5116   -5.9391 H   0  0  0  0  0
   15.9957    4.0562   -5.8355 H   0  0  0  0  0
   16.5430    4.9100   -4.3396 H   0  0  0  0  0
    1.8257    4.3949    0.5403 H   0  0  0  0  0
    1.8474    3.4600   -0.9373 H   0  0  0  0  0
    3.4051    2.1523    2.4670 H   0  0  0  0  0
    1.8207    1.5916    2.9269 H   0  0  0  0  0
    2.0789    3.3098    2.7287 H   0  0  0  0  0
    0.0581    1.8849   -0.2568 H   0  0  0  0  0
   -0.0315    3.2114    0.9093 H   0  0  0  0  0
   -0.0696    1.5783    1.4889 H   0  0  0  0  0
    3.5675    4.6214   -2.1873 H   0  0  0  0  0
    4.8736    5.4037   -1.2786 H   0  0  0  0  0
    3.2011    5.7980   -0.9288 H   0  0  0  0  0
    5.9740    2.7277    1.3451 H   0  0  0  0  0
    7.0432    3.6125    3.3379 H   0  0  0  0  0
    6.2394    5.7122    4.3828 H   0  0  0  0  0
    4.3262    6.9284    3.3830 H   0  0  0  0  0
    3.2283    6.0828    1.3669 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4 26  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 24  1  0  0  0
  7  8  2  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 11  1  0  0  0
  9 10  2  0  0  0
  9 40  1  0  0  0
 10 41  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  1  0  0  0
 14 43  1  0  0  0
 14 44  1  0  0  0
 15 16  1  0  0  0
 15 45  1  0  0  0
 15 46  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 18 19  2  0  0  0
 18 48  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 23 51  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 27 58  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 29 63  1  0  0  0
 29 64  1  0  0  0
 30 31  2  0  0  0
 30 35  1  0  0  0
 31 32  1  0  0  0
 31 65  1  0  0  0
 32 33  2  0  0  0
 32 66  1  0  0  0
 33 34  1  0  0  0
 33 67  1  0  0  0
 34 35  2  0  0  0
 34 68  1  0  0  0
 35 69  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL195321

>  <PubChem CID>
11442786

>  <Formula>
C30H34N2O3

>  <Molecular Weight>
470.613000

>  <IUPAC Name>
1-acetyl-N-[2-(4-methoxyphenyl)ethyl]-2,2,4-trimethyl-4-phenyl-3H-quinoline-6-carboxamide

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC(=O)N1C2=C(C=C(C=C2)C(=O)NCCC3=CC=C(C=C3)OC)C(CC1(C)C)(C)C4=CC=CC=C4

>  <Isomeric SMILES>
CC(=O)N1C2=C(C=C(C=C2)C(=O)NCCC3=CC=C(C=C3)OC)C(CC1(C)C)(C)C4=CC=CC=C4

>  <InChI Std. ID>
InChI=1S/C30H34N2O3/c1-21(33)32-27-16-13-23(28(34)31-18-17-22-11-14-25(35-5)15-12-22)19-26(27)30(4,20-29(32,2)3)24-9-7-6-8-10-24/h6-16,19H,17-18,20H2,1-5H3,(H,31,34)

>  <InChI Key>
LRYZMVUWQKWISQ-UHFFFAOYSA-N

