
 CHEMBL544720

 87 90  0  0  0  0  0  0  0  0999 V2000
    1.2597    0.1150   -1.9405 C   0  0  0  0  0
    2.5603    0.1602   -1.1743 C   0  0  0  0  0
    2.8826   -0.8203   -0.1981 C   0  0  0  0  0
    4.1195   -0.7266    0.5094 C   0  0  0  0  0
    5.0233    0.3382    0.2080 C   0  0  0  0  0
    4.6565    1.2967   -0.7501 C   0  0  0  0  0
    3.4484    1.2093   -1.4264 C   0  0  0  0  0
    6.3259    0.4273    0.8152 N   0  0  0  0  0
    7.2215   -0.7237    0.7080 C   0  0  0  0  0
    6.7800    1.6155    1.3517 C   0  0  0  0  0
    6.0600    2.6048    1.3528 O   0  0  0  0  0
    8.1702    1.7528    1.9437 C   0  0  0  0  0
    9.0347    2.4669    1.0257 N   0  0  0  0  0
   10.3746    2.5505    1.2389 C   0  0  0  0  0
   10.8693    2.0764    2.2539 O   0  0  0  0  0
   11.2417    3.1375    0.1906 C   0  0  0  0  0
   12.5822    3.0175    0.2394 C   0  0  0  0  0
   13.4990    3.4901   -0.8350 C   0  0  0  0  0
   14.8381    3.0804   -0.7889 C   0  0  0  0  0
   15.7351    3.4454   -1.7952 C   0  0  0  0  0
   15.3133    4.2474   -2.8774 C   0  0  0  0  0
   13.9720    4.6778   -2.9059 C   0  0  0  0  0
   13.0743    4.3013   -1.9043 C   0  0  0  0  0
   16.2310    4.6454   -3.9986 C   0  0  0  0  0
   15.7984    5.3872   -4.8710 O   0  0  0  0  0
   17.5179    4.1876   -4.0821 N   0  0  0  0  0
   18.4056    4.5428   -5.1728 C   0  0  0  0  0
    4.4379   -1.7377    1.5938 C   0  0  0  0  0
    1.8922   -1.9433    0.0774 C   0  0  0  0  0
    1.8376   -2.7819   -1.0204 O   0  0  0  0  0
    0.9900   -3.8365   -1.1739 C   0  0  0  0  0
   -0.1654   -3.9810   -0.3866 C   0  0  0  0  0
   -1.0035   -5.0761   -0.5666 C   0  0  0  0  0
   -0.7193   -6.0379   -1.5355 C   0  0  0  0  0
    0.4216   -5.9175   -2.3630 C   0  0  0  0  0
    1.2874   -4.8070   -2.1472 C   0  0  0  0  0
    2.4373   -4.6897   -2.8603 N   0  0  0  0  0
    2.8156   -5.6064   -3.7813 C   0  0  0  0  0
    1.9952   -6.7035   -4.0510 C   0  0  0  0  0
    0.7725   -6.8785   -3.3689 C   0  0  0  0  0
   -0.0815   -8.0604   -3.7616 C   0  0  0  0  0
   -1.4907   -7.9737   -3.8285 C   0  0  0  0  0
   -2.2569   -9.0763   -4.2194 C   0  0  0  0  0
   -1.6370  -10.2768   -4.5632 C   0  0  0  0  0
   -0.2473  -10.3773   -4.5261 C   0  0  0  0  0
    0.5272   -9.2810   -4.1354 C   0  0  0  0  0
    4.1165   -5.4252   -4.5013 C   0  0  0  0  0
    2.0607    2.1188    1.9313 Cl  0  0  0  0  0
    1.1917   -0.8226   -2.5289 H   0  0  0  0  0
    1.1689    0.9636   -2.6511 H   0  0  0  0  0
    0.4020    0.1768   -1.2389 H   0  0  0  0  0
    5.3309    2.1061   -0.9999 H   0  0  0  0  0
    3.2081    1.9643   -2.1650 H   0  0  0  0  0
    6.7524   -1.5596    0.1475 H   0  0  0  0  0
    7.5240   -1.0960    1.7083 H   0  0  0  0  0
    8.1276   -0.4365    0.1297 H   0  0  0  0  0
    8.6256    0.7625    2.1267 H   0  0  0  0  0
    8.1258    2.2583    2.9329 H   0  0  0  0  0
    8.6426    2.8348    0.1443 H   0  0  0  0  0
   10.7560    3.6033   -0.6562 H   0  0  0  0  0
   13.0262    2.4878    1.0787 H   0  0  0  0  0
   15.1876    2.4528    0.0223 H   0  0  0  0  0
   16.7459    3.0850   -1.7084 H   0  0  0  0  0
   13.6097    5.2981   -3.7160 H   0  0  0  0  0
   12.0566    4.6512   -1.9805 H   0  0  0  0  0
   17.8980    3.5549   -3.3700 H   0  0  0  0  0
   17.9333    5.2227   -5.9125 H   0  0  0  0  0
   18.7187    3.6189   -5.7033 H   0  0  0  0  0
   19.3069    5.0441   -4.7638 H   0  0  0  0  0
    3.6429   -1.7122    2.3668 H   0  0  0  0  0
    5.3611   -1.5329    2.1567 H   0  0  0  0  0
    4.5093   -2.7560    1.1559 H   0  0  0  0  0
    0.9072   -1.4864    0.3020 H   0  0  0  0  0
    2.1566   -2.5683    0.9502 H   0  0  0  0  0
   -0.4216   -3.2573    0.3731 H   0  0  0  0  0
   -1.8816   -5.1855    0.0571 H   0  0  0  0  0
   -1.3871   -6.8771   -1.5934 H   0  0  0  0  0
    2.3037   -7.4050   -4.8146 H   0  0  0  0  0
   -2.0063   -7.0496   -3.6125 H   0  0  0  0  0
   -3.3353   -8.9952   -4.2656 H   0  0  0  0  0
   -2.2336  -11.1270   -4.8683 H   0  0  0  0  0
    0.2333  -11.3071   -4.8019 H   0  0  0  0  0
    1.6023   -9.3967   -4.1109 H   0  0  0  0  0
    4.3069   -6.2477   -5.2242 H   0  0  0  0  0
    4.9454   -5.4124   -3.7624 H   0  0  0  0  0
    4.1068   -4.4630   -5.0529 H   0  0  0  0  0
    1.5809    2.7300    0.7959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 49  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4 28  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 52  1  0  0  0
  7 53  1  0  0  0
  8 10  1  0  0  0
  8  9  1  0  0  0
  9 54  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 12 57  1  0  0  0
 12 58  1  0  0  0
 13 14  1  0  0  0
 13 59  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 60  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 62  1  0  0  0
 20 21  2  0  0  0
 20 63  1  0  0  0
 21 22  1  0  0  0
 21 24  1  0  0  0
 22 23  2  0  0  0
 22 64  1  0  0  0
 23 65  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 27  1  0  0  0
 26 66  1  0  0  0
 27 67  1  0  0  0
 27 68  1  0  0  0
 27 69  1  0  0  0
 28 70  1  0  0  0
 28 71  1  0  0  0
 28 72  1  0  0  0
 29 30  1  0  0  0
 29 73  1  0  0  0
 29 74  1  0  0  0
 30 31  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 75  1  0  0  0
 33 34  2  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 77  1  0  0  0
 35 40  1  0  0  0
 35 36  2  0  0  0
 36 37  1  0  0  0
 37 38  2  0  0  0
 38 39  1  0  0  0
 38 47  1  0  0  0
 39 40  2  0  0  0
 39 78  1  0  0  0
 40 41  1  0  0  0
 41 42  2  0  0  0
 41 46  1  0  0  0
 42 43  1  0  0  0
 42 79  1  0  0  0
 43 44  2  0  0  0
 43 80  1  0  0  0
 44 45  1  0  0  0
 44 81  1  0  0  0
 45 46  2  0  0  0
 45 82  1  0  0  0
 46 83  1  0  0  0
 47 84  1  0  0  0
 47 85  1  0  0  0
 47 86  1  0  0  0
 48 87  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL544720

>  <PubChem CID>
45259996

>  <Formula>
C39H39ClN4O4

>  <Molecular Weight>
663.215000

>  <IUPAC Name>
N-methyl-4-[(E)-3-oxo-3-[[2-oxo-2-[N,2,4-trimethyl-3-[(2-methyl-4-phenylquinolin-8-yl)oxymethyl]anilino]ethyl]amino]prop-1-enyl]benzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=C(C(=C(C=C1)N(C)C(=O)CNC(=O)C=CC2=CC=C(C=C2)C(=O)NC)C)COC3=CC=CC4=C3N=C(C=C4C5=CC=CC=C5)C.Cl

>  <Isomeric SMILES>
CC1=C(C(=C(C=C1)N(C)C(=O)CNC(=O)/C=C/C2=CC=C(C=C2)C(=O)NC)C)COC3=CC=CC4=C3N=C(C=C4C5=CC=CC=C5)C.Cl

>  <InChI Std. ID>
InChI=1S/C39H38N4O4.ClH/c1-25-14-20-34(43(5)37(45)23-41-36(44)21-17-28-15-18-30(19-16-28)39(46)40-4)27(3)33(25)24-47-35-13-9-12-31-32(22-26(2)42-38(31)35)29-10-7-6-8-11-29;/h6-22H,23-24H2,1-5H3,(H,40,46)(H,41,44);1H/b21-17+;

>  <InChI Key>
ABPNSOGFLXSOHW-DIRYEVLESA-N

