
 CHEMBL357075

100106  0  0  0  0  0  0  0  0999 V2000
    5.6760   -0.3551    1.3371 C   0  0  0  0  0
    5.9722    0.1781   -0.0313 C   0  0  0  0  0
    5.5807    1.4461   -0.2929 N   0  0  0  0  0
    5.7137    1.9474   -1.5433 C   0  0  0  0  0
    6.2437    1.1505   -2.5837 C   0  0  0  0  0
    6.2753    1.6198   -3.9078 C   0  0  0  0  0
    5.7740    2.8789   -4.2205 C   0  0  0  0  0
    5.2931    3.6952   -3.2024 C   0  0  0  0  0
    5.3023    3.2498   -1.8730 C   0  0  0  0  0
    4.8045    4.1605   -0.9621 O   0  0  0  0  0
    5.6278    4.3360    0.2026 C   0  0  0  0  0
    5.1156    5.5561    0.9586 C   0  0  0  0  0
    3.9520    5.4683    1.7726 C   0  0  0  0  0
    3.4550    6.6323    2.3883 C   0  0  0  0  0
    4.0432    7.8740    2.1791 C   0  0  0  0  0
    5.1911    7.9713    1.3983 C   0  0  0  0  0
    5.7600    6.8133    0.8148 C   0  0  0  0  0
    7.1198    6.9385    0.2538 C   0  0  0  0  0
    8.1712    6.8196    1.0851 C   0  0  0  0  0
    9.5727    7.0986    0.7484 C   0  0  0  0  0
   10.5821    6.3812    1.3943 C   0  0  0  0  0
   11.9032    6.7207    1.1473 C   0  0  0  0  0
   12.2787    7.7202    0.3232 N   0  0  0  0  0
   11.2880    8.4115   -0.2786 C   0  0  0  0  0
    9.9391    8.1453   -0.0985 C   0  0  0  0  0
    5.7688    9.2568    1.1872 N   0  0  0  0  0
    5.3172    9.9334   -0.0217 C   0  0  0  0  0
    6.1867   10.0579    2.2563 C   0  0  0  0  0
    6.2354   11.2899    2.1831 O   0  0  0  0  0
    6.7696    9.3151    3.4723 C   0  0  0  0  0
    6.6717   10.0763    4.7016 N   0  0  0  0  0
    5.5498   10.0063    5.4820 C   0  0  0  0  0
    4.5542    9.3405    5.2221 O   0  0  0  0  0
    5.6664   10.8306    6.7056 C   0  0  0  0  0
    4.5686   11.3828    7.2386 C   0  0  0  0  0
    4.6157   12.1193    8.4983 C   0  0  0  0  0
    5.2313   13.3599    8.6250 C   0  0  0  0  0
    5.3046   14.0606    9.7840 N   0  0  0  0  0
    4.7254   13.5126   10.8782 C   0  0  0  0  0
    4.0800   12.2802   10.8425 C   0  0  0  0  0
    4.0306   11.5765    9.6395 C   0  0  0  0  0
    4.7919   14.2646   12.1411 C   0  0  0  0  0
    5.6072   15.3132   12.3449 C   0  0  0  0  0
    5.7070   16.0756   13.6002 C   0  0  0  0  0
    6.1607   17.3957   13.5498 C   0  0  0  0  0
    6.2900   18.1044   14.7345 C   0  0  0  0  0
    6.0096   17.5927   15.9507 N   0  0  0  0  0
    5.5869   16.3123   15.9811 C   0  0  0  0  0
    5.4269   15.5228   14.8520 C   0  0  0  0  0
    3.3136    4.1765    2.1163 C   0  0  0  0  0
    2.0015    4.0165    2.3621 C   0  0  0  0  0
    1.4035    2.7555    2.8235 C   0  0  0  0  0
    0.3728    2.8030    3.7654 C   0  0  0  0  0
   -0.1965    1.6130    4.1888 C   0  0  0  0  0
    0.1802    0.3997    3.7360 N   0  0  0  0  0
    1.1665    0.3776    2.8141 C   0  0  0  0  0
    1.7989    1.5116    2.3305 C   0  0  0  0  0
    6.7128   -0.1314   -2.2720 C   0  0  0  0  0
    6.5787   -0.6255   -0.9813 C   0  0  0  0  0
    6.6016   -0.5978    1.8655 H   0  0  0  0  0
    5.0555   -1.2540    1.2586 H   0  0  0  0  0
    5.1213    0.3817    1.9276 H   0  0  0  0  0
    6.6582    0.9897   -4.7085 H   0  0  0  0  0
    5.7576    3.2203   -5.2525 H   0  0  0  0  0
    4.9064    4.6832   -3.4385 H   0  0  0  0  0
    6.6760    4.4549   -0.0938 H   0  0  0  0  0
    5.5880    3.4712    0.8661 H   0  0  0  0  0
    2.6003    6.5895    3.0604 H   0  0  0  0  0
    3.6128    8.7520    2.6561 H   0  0  0  0  0
    7.2055    7.2143   -0.7914 H   0  0  0  0  0
    8.0032    6.5413    2.1254 H   0  0  0  0  0
   10.3550    5.5753    2.0842 H   0  0  0  0  0
   12.7178    6.1873    1.6292 H   0  0  0  0  0
   11.6165    9.2233   -0.9214 H   0  0  0  0  0
    9.2005    8.7683   -0.5904 H   0  0  0  0  0
    4.4023   10.4938    0.1979 H   0  0  0  0  0
    5.1285    9.2168   -0.8277 H   0  0  0  0  0
    6.0887   10.6365   -0.3506 H   0  0  0  0  0
    7.8374    9.1731    3.2752 H   0  0  0  0  0
    6.3178    8.3364    3.6346 H   0  0  0  0  0
    7.3144   10.8474    4.8301 H   0  0  0  0  0
    6.6440   10.9006    7.1679 H   0  0  0  0  0
    3.5927   11.2683    6.7728 H   0  0  0  0  0
    5.6960   13.8492    7.7728 H   0  0  0  0  0
    3.6303   11.8552   11.7336 H   0  0  0  0  0
    3.5434   10.6052    9.6038 H   0  0  0  0  0
    4.1268   13.9171   12.9244 H   0  0  0  0  0
    6.2545   15.6513   11.5366 H   0  0  0  0  0
    6.4075   17.8746   12.6080 H   0  0  0  0  0
    6.6363   19.1339   14.7340 H   0  0  0  0  0
    5.3779   15.9181   16.9716 H   0  0  0  0  0
    5.1032   14.4953   14.9675 H   0  0  0  0  0
    3.9871    3.3323    2.2340 H   0  0  0  0  0
    1.3096    4.8502    2.2733 H   0  0  0  0  0
    0.0221    3.7437    4.1769 H   0  0  0  0  0
   -0.9949    1.6066    4.9254 H   0  0  0  0  0
    1.4435   -0.6103    2.4588 H   0  0  0  0  0
    2.5746    1.4179    1.5778 H   0  0  0  0  0
    7.1577   -0.7628   -3.0374 H   0  0  0  0  0
    6.9085   -1.6300   -0.7383 H   0  0  0  0  0
  1  2  1  0  0  0
  1 60  1  0  0  0
  1 61  1  0  0  0
  1 62  1  0  0  0
  2 59  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 58  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 63  1  0  0  0
  7  8  1  0  0  0
  7 64  1  0  0  0
  8  9  2  0  0  0
  8 65  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 66  1  0  0  0
 11 67  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 68  1  0  0  0
 15 16  1  0  0  0
 15 69  1  0  0  0
 16 17  2  0  0  0
 16 26  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 70  1  0  0  0
 19 20  1  0  0  0
 19 71  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 72  1  0  0  0
 22 23  2  0  0  0
 22 73  1  0  0  0
 23 24  1  0  0  0
 24 25  2  0  0  0
 24 74  1  0  0  0
 25 75  1  0  0  0
 26 28  1  0  0  0
 26 27  1  0  0  0
 27 76  1  0  0  0
 27 77  1  0  0  0
 27 78  1  0  0  0
 28 30  1  0  0  0
 28 29  2  0  0  0
 30 31  1  0  0  0
 30 79  1  0  0  0
 30 80  1  0  0  0
 31 32  1  0  0  0
 31 81  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 82  1  0  0  0
 35 36  1  0  0  0
 35 83  1  0  0  0
 36 37  2  0  0  0
 36 41  1  0  0  0
 37 38  1  0  0  0
 37 84  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 39 42  1  0  0  0
 40 41  2  0  0  0
 40 85  1  0  0  0
 41 86  1  0  0  0
 42 43  2  0  0  0
 42 87  1  0  0  0
 43 44  1  0  0  0
 43 88  1  0  0  0
 44 45  2  0  0  0
 44 49  1  0  0  0
 45 46  1  0  0  0
 45 89  1  0  0  0
 46 47  2  0  0  0
 46 90  1  0  0  0
 47 48  1  0  0  0
 48 49  2  0  0  0
 48 91  1  0  0  0
 49 92  1  0  0  0
 50 51  2  0  0  0
 50 93  1  0  0  0
 51 52  1  0  0  0
 51 94  1  0  0  0
 52 53  2  0  0  0
 52 57  1  0  0  0
 53 54  1  0  0  0
 53 95  1  0  0  0
 54 55  2  0  0  0
 54 96  1  0  0  0
 55 56  1  0  0  0
 56 57  2  0  0  0
 56 97  1  0  0  0
 57 98  1  0  0  0
 58 59  2  0  0  0
 58 99  1  0  0  0
 59100  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL357075

>  <PubChem CID>
44360968

>  <Formula>
C49H41N7O3

>  <Molecular Weight>
775.913000

>  <IUPAC Name>
(E)-N-[2-[N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]-2,4-bis[(E)-2-pyridin-4-ylethenyl]anilino]-2-oxoethyl]-3-[6-[(E)-2-pyridin-4-ylethenyl]pyridin-3-yl]prop-2-enamide

>  <XlogP>
7.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3C=CC4=CC=NC=C4)N(C)C(=O)CNC(=O)C=CC5=CN=C(C=C5)C=CC6=CC=NC=C6)C=CC7=CC=NC=C7)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3/C=C/C4=CC=NC=C4)N(C)C(=O)CNC(=O)/C=C/C5=CN=C(C=C5)/C=C/C6=CC=NC=C6)/C=C/C7=CC=NC=C7)C=C1

>  <InChI Std. ID>
InChI=1S/C49H41N7O3/c1-35-6-12-41-4-3-5-46(49(41)55-35)59-34-44-40(13-7-36-20-26-50-27-21-36)14-18-45(43(44)17-10-38-24-30-52-31-25-38)56(2)48(58)33-54-47(57)19-11-39-9-16-42(53-32-39)15-8-37-22-28-51-29-23-37/h3-32H,33-34H2,1-2H3,(H,54,57)/b13-7+,15-8+,17-10+,19-11+

>  <InChI Key>
CCYWCCDLLZMAGA-SBSDBBAQSA-N

