
 CHEMBL221077

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.0990    3.1461    0.9883 C   0  0  0  0  0
    3.2269    2.9929    0.1298 O   0  0  0  0  0
    3.3383    3.9376   -0.8576 C   0  0  0  0  0
    2.3963    4.6357   -1.2111 O   0  0  0  0  0
    4.6613    3.9854   -1.3399 N   0  0  0  0  0
    5.0727    4.6262   -2.5532 C   0  0  0  0  0
    4.1468    5.0839   -3.5025 C   0  0  0  0  0
    4.5624    5.7019   -4.6896 C   0  0  0  0  0
    5.9154    5.8887   -4.9461 C   0  0  0  0  0
    6.8529    5.4327   -4.0280 C   0  0  0  0  0
    6.4338    4.7883   -2.8572 C   0  0  0  0  0
    5.6522    3.2847   -0.5243 N   0  0  0  0  0
    6.0058    3.9709    0.6357 C   0  0  0  0  0
    5.4190    3.8563    1.6987 O   0  0  0  0  0
    7.2486    4.7559    0.5469 C   0  0  0  0  0
    8.4785    4.0757    0.3728 C   0  0  0  0  0
    9.5896    4.8833    0.1197 C   0  0  0  0  0
    9.4978    6.2452    0.1317 N   0  0  0  0  0
    8.3419    6.8621    0.4111 C   0  0  0  0  0
    8.3318    8.2495    0.4853 C   0  0  0  0  0
    7.1708    8.9661    0.7821 C   0  0  0  0  0
    5.9829    8.2851    0.9987 C   0  0  0  0  0
    5.9682    6.8944    0.9140 C   0  0  0  0  0
    7.1524    6.1635    0.6274 C   0  0  0  0  0
   10.9653    4.4260   -0.1970 C   0  0  0  0  0
   12.0707    5.0954    0.3673 C   0  0  0  0  0
   13.3865    4.7472    0.0483 C   0  0  0  0  0
   13.6322    3.7062   -0.8389 C   0  0  0  0  0
   12.5634    3.0339   -1.4226 C   0  0  0  0  0
   11.2471    3.4056   -1.1215 C   0  0  0  0  0
    8.5560    2.5683    0.5468 C   0  0  0  0  0
    9.2986    2.1381    1.7412 N   0  0  0  0  0
    8.6418    2.4904    3.0131 C   0  0  0  0  0
    7.4105    1.6440    3.3517 C   0  0  0  0  0
    7.7227    0.1544    3.3008 C   0  0  0  0  0
    8.3933   -0.2075    1.9810 C   0  0  0  0  0
    9.6002    0.6965    1.7057 C   0  0  0  0  0
    2.0609    2.2770    1.6500 H   0  0  0  0  0
    1.1642    3.1975    0.4231 H   0  0  0  0  0
    2.2325    4.0410    1.6053 H   0  0  0  0  0
    3.0769    4.9535   -3.3667 H   0  0  0  0  0
    3.8210    6.0370   -5.4115 H   0  0  0  0  0
    6.2386    6.3813   -5.8596 H   0  0  0  0  0
    7.9145    5.5766   -4.2170 H   0  0  0  0  0
    7.2087    4.4348   -2.1884 H   0  0  0  0  0
    5.1609    2.4391   -0.2236 H   0  0  0  0  0
    9.2610    8.7892    0.3152 H   0  0  0  0  0
    7.2023   10.0504    0.8460 H   0  0  0  0  0
    5.0725    8.8281    1.2392 H   0  0  0  0  0
    5.0272    6.3807    1.1027 H   0  0  0  0  0
   11.9020    5.9239    1.0540 H   0  0  0  0  0
   14.2130    5.2990    0.4886 H   0  0  0  0  0
   14.6537    3.4312   -1.0873 H   0  0  0  0  0
   12.7510    2.2301   -2.1301 H   0  0  0  0  0
   10.4479    2.8999   -1.6534 H   0  0  0  0  0
    9.0097    2.1488   -0.3550 H   0  0  0  0  0
    7.5666    2.1070    0.5592 H   0  0  0  0  0
    8.3779    3.5533    3.0400 H   0  0  0  0  0
    9.3798    2.3638    3.8165 H   0  0  0  0  0
    7.0452    1.9099    4.3505 H   0  0  0  0  0
    6.5959    1.8570    2.6540 H   0  0  0  0  0
    8.3862   -0.1086    4.1337 H   0  0  0  0  0
    6.8024   -0.4263    3.4277 H   0  0  0  0  0
    8.7161   -1.2546    2.0116 H   0  0  0  0  0
    7.6657   -0.1285    1.1640 H   0  0  0  0  0
   10.3737    0.4893    2.4569 H   0  0  0  0  0
   10.0508    0.4253    0.7434 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  3  1  0  0  0
  3  5  1  0  0  0
  3  4  2  0  0  0
  5 12  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 42  1  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 11  2  0  0  0
 10 44  1  0  0  0
 11 45  1  0  0  0
 12 13  1  0  0  0
 12 46  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 24  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 25  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 47  1  0  0  0
 21 22  2  0  0  0
 21 48  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  2  0  0  0
 27 52  1  0  0  0
 28 29  1  0  0  0
 28 53  1  0  0  0
 29 30  2  0  0  0
 29 54  1  0  0  0
 30 55  1  0  0  0
 31 32  1  0  0  0
 31 56  1  0  0  0
 31 57  1  0  0  0
 32 37  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 33 58  1  0  0  0
 33 59  1  0  0  0
 34 35  1  0  0  0
 34 60  1  0  0  0
 34 61  1  0  0  0
 35 36  1  0  0  0
 35 62  1  0  0  0
 35 63  1  0  0  0
 36 37  1  0  0  0
 36 64  1  0  0  0
 36 65  1  0  0  0
 37 66  1  0  0  0
 37 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL221077

>  <PubChem CID>
44419059

>  <Formula>
C30H30N4O3

>  <Molecular Weight>
494.595000

>  <IUPAC Name>
methyl N-phenyl-N-[[2-phenyl-3-(piperidin-1-ylmethyl)quinoline-4-carbonyl]amino]carbamate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC(=O)N(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)CN5CCCCC5

>  <Isomeric SMILES>
COC(=O)N(C1=CC=CC=C1)NC(=O)C2=C(C(=NC3=CC=CC=C32)C4=CC=CC=C4)CN5CCCCC5

>  <InChI Std. ID>
InChI=1S/C30H30N4O3/c1-37-30(36)34(23-15-7-3-8-16-23)32-29(35)27-24-17-9-10-18-26(24)31-28(22-13-5-2-6-14-22)25(27)21-33-19-11-4-12-20-33/h2-3,5-10,13-18H,4,11-12,19-21H2,1H3,(H,32,35)

>  <InChI Key>
AHIYAFPZNJJMMS-UHFFFAOYSA-N

