
 CHEMBL286520

 77 81  0  0  0  0  0  0  0  0999 V2000
    5.8504    8.8088    0.9743 C   0  0  0  0  0
    6.1186    7.6080    0.0823 C   0  0  0  0  0
    5.6355    6.3023    0.7180 C   0  0  0  0  0
    5.6719    5.1640   -0.3006 C   0  0  0  0  0
    4.9642    3.9631    0.1389 N   0  0  0  0  0
    3.6626    3.6296   -0.2287 C   0  0  0  0  0
    3.4009    2.3849    0.3069 C   0  0  0  0  0
    4.5518    1.9510    0.9897 C   0  0  0  0  0
    5.5253    2.9374    0.9079 C   0  0  0  0  0
    6.8920    2.9141    1.4411 C   0  0  0  0  0
    7.7413    3.7677    1.1879 O   0  0  0  0  0
    7.3521    1.7847    2.3050 C   0  0  0  0  0
    6.5861    1.2974    3.3722 C   0  0  0  0  0
    7.0596    0.2351    4.1537 C   0  0  0  0  0
    8.3138   -0.3298    3.8940 C   0  0  0  0  0
    9.0965    0.1771    2.8528 C   0  0  0  0  0
    8.6190    1.2315    2.0645 C   0  0  0  0  0
    8.7961   -1.4184    4.6973 C   0  0  0  0  0
    9.1710   -2.2977    5.3529 N   0  0  0  0  0
    2.7640    4.4534   -1.1232 C   0  0  0  0  0
    1.9944    5.5247   -0.3499 C   0  0  0  0  0
    2.5377    6.6075   -0.1084 O   0  0  0  0  0
    0.6988    5.2240    0.0791 N   0  0  0  0  0
    0.0092    3.9684   -0.1945 C   0  0  0  0  0
   -0.0543    6.2133    0.7827 C   0  0  0  0  0
   -0.4737    7.4343    0.2001 C   0  0  0  0  0
   -1.2102    8.3783    0.9555 C   0  0  0  0  0
   -1.5301    8.0515    2.2898 C   0  0  0  0  0
   -1.1261    6.8404    2.8576 C   0  0  0  0  0
   -0.3964    5.9249    2.1082 C   0  0  0  0  0
   -2.4650    9.0990    3.3047 Cl  0  0  0  0  0
   -1.7331    9.6661    0.3475 C   0  0  0  0  0
   -3.0467    9.3817   -0.1353 O   0  0  0  0  0
   -3.9691   10.4034   -0.1160 C   0  0  0  0  0
   -5.2846    9.9237   -0.0046 C   0  0  0  0  0
   -6.3607   10.7995    0.0243 C   0  0  0  0  0
   -6.1250   12.1642   -0.0702 C   0  0  0  0  0
   -4.8151   12.6549   -0.2030 C   0  0  0  0  0
   -3.7012   11.7807   -0.2363 C   0  0  0  0  0
   -2.4482   12.2796   -0.3900 N   0  0  0  0  0
   -2.2620   13.6179   -0.4962 C   0  0  0  0  0
   -3.3081   14.5238   -0.4569 C   0  0  0  0  0
   -4.5970   14.0327   -0.3118 C   0  0  0  0  0
   -0.8530   14.1080   -0.6450 C   0  0  0  0  0
   -0.2024    7.6989   -1.4993 Cl  0  0  0  0  0
    6.2467    9.7186    0.5117 H   0  0  0  0  0
    6.3220    8.6886    1.9539 H   0  0  0  0  0
    4.7745    8.9496    1.1226 H   0  0  0  0  0
    7.1925    7.5386   -0.1261 H   0  0  0  0  0
    5.6138    7.7709   -0.8776 H   0  0  0  0  0
    4.6215    6.4312    1.1077 H   0  0  0  0  0
    6.2602    6.0581    1.5851 H   0  0  0  0  0
    6.6983    4.8885   -0.5593 H   0  0  0  0  0
    5.2258    5.4840   -1.2458 H   0  0  0  0  0
    2.4877    1.8180    0.1851 H   0  0  0  0  0
    4.6530    0.9877    1.4723 H   0  0  0  0  0
    5.6243    1.7432    3.6150 H   0  0  0  0  0
    6.4474   -0.1419    4.9717 H   0  0  0  0  0
   10.0831   -0.2378    2.6481 H   0  0  0  0  0
    9.2403    1.6244    1.2615 H   0  0  0  0  0
    2.0771    3.7958   -1.6647 H   0  0  0  0  0
    3.3336    4.9540   -1.9126 H   0  0  0  0  0
   -0.2693    3.9521   -1.2530 H   0  0  0  0  0
   -0.8955    3.8576    0.4109 H   0  0  0  0  0
    0.6637    3.1234    0.0146 H   0  0  0  0  0
   -1.3798    6.6043    3.8885 H   0  0  0  0  0
   -0.0737    4.9957    2.5712 H   0  0  0  0  0
   -1.1011   10.0101   -0.4773 H   0  0  0  0  0
   -1.7177   10.4527    1.1102 H   0  0  0  0  0
   -5.4592    8.8529    0.0698 H   0  0  0  0  0
   -7.3742   10.4200    0.1197 H   0  0  0  0  0
   -6.9724   12.8465   -0.0474 H   0  0  0  0  0
   -3.1318   15.5909   -0.5413 H   0  0  0  0  0
   -5.4293   14.7320   -0.2873 H   0  0  0  0  0
   -0.5676   14.7008    0.2298 H   0  0  0  0  0
   -0.7592   14.7264   -1.5434 H   0  0  0  0  0
   -0.1559   13.2689   -0.7343 H   0  0  0  0  0
  1  2  1  0  0  0
  1 46  1  0  0  0
  1 47  1  0  0  0
  1 48  1  0  0  0
  2  3  1  0  0  0
  2 49  1  0  0  0
  2 50  1  0  0  0
  3  4  1  0  0  0
  3 51  1  0  0  0
  3 52  1  0  0  0
  4  5  1  0  0  0
  4 53  1  0  0  0
  4 54  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  2  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 55  1  0  0  0
  8  9  2  0  0  0
  8 56  1  0  0  0
  9 10  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 57  1  0  0  0
 14 15  2  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 59  1  0  0  0
 17 60  1  0  0  0
 18 19  3  0  0  0
 20 21  1  0  0  0
 20 61  1  0  0  0
 20 62  1  0  0  0
 21 23  1  0  0  0
 21 22  2  0  0  0
 23 25  1  0  0  0
 23 24  1  0  0  0
 24 63  1  0  0  0
 24 64  1  0  0  0
 24 65  1  0  0  0
 25 26  2  0  0  0
 25 30  1  0  0  0
 26 27  1  0  0  0
 26 45  1  0  0  0
 27 28  2  0  0  0
 27 32  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 66  1  0  0  0
 30 67  1  0  0  0
 32 33  1  0  0  0
 32 68  1  0  0  0
 32 69  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 70  1  0  0  0
 36 37  2  0  0  0
 36 71  1  0  0  0
 37 38  1  0  0  0
 37 72  1  0  0  0
 38 43  1  0  0  0
 38 39  2  0  0  0
 39 40  1  0  0  0
 40 41  2  0  0  0
 41 42  1  0  0  0
 41 44  1  0  0  0
 42 43  2  0  0  0
 42 73  1  0  0  0
 43 74  1  0  0  0
 44 75  1  0  0  0
 44 76  1  0  0  0
 44 77  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL286520

>  <PubChem CID>
44276513

>  <Formula>
C36H32Cl2N4O3

>  <Molecular Weight>
639.577000

>  <IUPAC Name>
2-[1-butyl-5-(4-cyanobenzoyl)pyrrol-2-yl]-N-[2,4-dichloro-3-[(2-methylquinolin-8-yl)oxymethyl]phenyl]-N-methylacetamide

>  <XlogP>
7.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCN1C(=CC=C1C(=O)C2=CC=C(C=C2)C#N)CC(=O)N(C)C3=C(C(=C(C=C3)Cl)COC4=CC=CC5=C4N=C(C=C5)C)Cl

>  <Isomeric SMILES>
CCCCN1C(=CC=C1C(=O)C2=CC=C(C=C2)C#N)CC(=O)N(C)C3=C(C(=C(C=C3)Cl)COC4=CC=CC5=C4N=C(C=C5)C)Cl

>  <InChI Std. ID>
InChI=1S/C36H32Cl2N4O3/c1-4-5-19-42-27(15-17-31(42)36(44)26-13-10-24(21-39)11-14-26)20-33(43)41(3)30-18-16-29(37)28(34(30)38)22-45-32-8-6-7-25-12-9-23(2)40-35(25)32/h6-18H,4-5,19-20,22H2,1-3H3

>  <InChI Key>
CHVIKJMAMMBGPY-UHFFFAOYSA-N

