
 CHEMBL284726

 72 76  0  0  0  0  0  0  0  0999 V2000
    5.4515   12.6734    7.2434 C   0  0  0  0  0
    5.0758   11.5080    8.1049 C   0  0  0  0  0
    4.6413   10.4022    7.4621 N   0  0  0  0  0
    4.3264    9.2873    8.1582 C   0  0  0  0  0
    4.4173    9.2710    9.5662 C   0  0  0  0  0
    4.0480    8.1268   10.2948 C   0  0  0  0  0
    3.5805    6.9909    9.6370 C   0  0  0  0  0
    3.5016    6.9850    8.2485 C   0  0  0  0  0
    3.8973    8.1123    7.5174 C   0  0  0  0  0
    3.7661    7.9970    6.1451 O   0  0  0  0  0
    4.9764    8.3114    5.4416 C   0  0  0  0  0
    4.8001    7.9999    3.9678 C   0  0  0  0  0
    4.7179    6.6628    3.5360 C   0  0  0  0  0
    4.5701    6.3484    2.1823 C   0  0  0  0  0
    4.4963    7.3600    1.2279 C   0  0  0  0  0
    4.5889    8.7018    1.6140 C   0  0  0  0  0
    4.7418    9.0203    2.9861 C   0  0  0  0  0
    5.0239   10.6834    3.4322 Cl  0  0  0  0  0
    4.5738    9.7013    0.5942 N   0  0  0  0  0
    3.4478   10.6401    0.5774 C   0  0  0  0  0
    2.3596   10.1194   -0.3197 C   0  0  0  0  0
    1.1778    9.6576    0.1115 C   0  0  0  0  0
    5.5269    9.7766   -0.4333 C   0  0  0  0  0
    5.3925   10.5565   -1.3804 O   0  0  0  0  0
    6.7527    8.8592   -0.3167 C   0  0  0  0  0
    7.9935    9.4565   -0.9221 C   0  0  0  0  0
    8.5594    9.1967   -2.1536 C   0  0  0  0  0
    9.7845    9.8957   -2.2211 C   0  0  0  0  0
    9.9391   10.6303   -1.0548 C   0  0  0  0  0
    8.8272   10.3425   -0.2686 N   0  0  0  0  0
    8.6049   10.8913    1.0571 C   0  0  0  0  0
   11.0394   11.4835   -0.6150 C   0  0  0  0  0
   11.3453   11.5660    0.5755 O   0  0  0  0  0
   11.8339   12.3272   -1.5703 C   0  0  0  0  0
   11.4574   12.5726   -2.8969 C   0  0  0  0  0
   12.2325   13.4066   -3.7166 C   0  0  0  0  0
   13.3745   14.0355   -3.2108 C   0  0  0  0  0
   13.7472   13.8167   -1.8837 C   0  0  0  0  0
   12.9854   12.9665   -1.0745 C   0  0  0  0  0
   14.1452   14.9160   -4.0406 C   0  0  0  0  0
   14.7672   15.6324   -4.7095 N   0  0  0  0  0
    4.8429    5.3314    4.6353 Cl  0  0  0  0  0
    4.8817   10.4229   10.2155 C   0  0  0  0  0
    5.2268   11.5507    9.4790 C   0  0  0  0  0
    5.2356   13.6213    7.7453 H   0  0  0  0  0
    4.8822   12.6547    6.3074 H   0  0  0  0  0
    6.5174   12.6284    7.0012 H   0  0  0  0  0
    4.1100    8.1198   11.3805 H   0  0  0  0  0
    3.2809    6.1146   10.2062 H   0  0  0  0  0
    3.1407    6.1010    7.7278 H   0  0  0  0  0
    5.8198    7.7333    5.8399 H   0  0  0  0  0
    5.2395    9.3577    5.5660 H   0  0  0  0  0
    4.5163    5.3096    1.8636 H   0  0  0  0  0
    4.3604    7.0915    0.1824 H   0  0  0  0  0
    3.7885   11.6133    0.2061 H   0  0  0  0  0
    3.0518   10.8008    1.5841 H   0  0  0  0  0
    2.5511   10.1764   -1.3894 H   0  0  0  0  0
    0.9378    9.6004    1.1694 H   0  0  0  0  0
    0.4191    9.3288   -0.5922 H   0  0  0  0  0
    6.5128    7.9232   -0.8347 H   0  0  0  0  0
    6.9736    8.6135    0.7264 H   0  0  0  0  0
    8.1509    8.5336   -2.9064 H   0  0  0  0  0
   10.4909    9.8393   -3.0391 H   0  0  0  0  0
    8.8541   11.9549    1.0507 H   0  0  0  0  0
    7.5556   10.7893    1.3361 H   0  0  0  0  0
    9.2340   10.3403    1.7612 H   0  0  0  0  0
   10.5493   12.1516   -3.3178 H   0  0  0  0  0
   11.9242   13.5744   -4.7474 H   0  0  0  0  0
   14.6223   14.3098   -1.4636 H   0  0  0  0  0
   13.2902   12.8197   -0.0383 H   0  0  0  0  0
    4.9788   10.4482   11.2990 H   0  0  0  0  0
    5.5969   12.4421    9.9739 H   0  0  0  0  0
  1  2  1  0  0  0
  1 45  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  2 44  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 43  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 48  1  0  0  0
  7  8  1  0  0  0
  7 49  1  0  0  0
  8  9  2  0  0  0
  8 50  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 51  1  0  0  0
 11 52  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 14 15  2  0  0  0
 14 53  1  0  0  0
 15 16  1  0  0  0
 15 54  1  0  0  0
 16 17  2  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 19 23  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 55  1  0  0  0
 20 56  1  0  0  0
 21 22  2  0  0  0
 21 57  1  0  0  0
 22 58  1  0  0  0
 22 59  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 25 60  1  0  0  0
 25 61  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 62  1  0  0  0
 28 29  2  0  0  0
 28 63  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
 31 66  1  0  0  0
 32 34  1  0  0  0
 32 33  2  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 67  1  0  0  0
 36 37  2  0  0  0
 36 68  1  0  0  0
 37 38  1  0  0  0
 37 40  1  0  0  0
 38 39  2  0  0  0
 38 69  1  0  0  0
 39 70  1  0  0  0
 40 41  3  0  0  0
 43 44  2  0  0  0
 43 71  1  0  0  0
 44 72  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL284726

>  <PubChem CID>
44276716

>  <Formula>
C35H28Cl2N4O3

>  <Molecular Weight>
623.534000

>  <IUPAC Name>
2-[5-(4-cyanobenzoyl)-1-methylpyrrol-2-yl]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-prop-2-enylacetamide

>  <XlogP>
7.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(CC=C)C(=O)CC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)C#N)Cl)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3Cl)N(CC=C)C(=O)CC4=CC=C(N4C)C(=O)C5=CC=C(C=C5)C#N)Cl)C=C1

>  <InChI Std. ID>
InChI=1S/C35H28Cl2N4O3/c1-4-18-41(32(42)19-26-14-16-30(40(26)3)35(43)25-12-9-23(20-38)10-13-25)29-17-15-28(36)27(33(29)37)21-44-31-7-5-6-24-11-8-22(2)39-34(24)31/h4-17H,1,18-19,21H2,2-3H3

>  <InChI Key>
CVGKRCDLVKMYEG-UHFFFAOYSA-N

