
 CHEMBL325601

 74 76  0  0  0  0  0  0  0  0999 V2000
    1.9499    4.4656   -4.7968 C   0  0  0  0  0
    3.2864    3.8289   -4.5627 C   0  0  0  0  0
    3.7453    3.8042   -3.2897 N   0  0  0  0  0
    4.9323    3.2078   -3.0141 C   0  0  0  0  0
    5.6990    2.6203   -4.0452 C   0  0  0  0  0
    6.9244    1.9947   -3.7654 C   0  0  0  0  0
    7.3955    1.9213   -2.4600 C   0  0  0  0  0
    6.6548    2.4884   -1.4289 C   0  0  0  0  0
    5.4509    3.1540   -1.7057 C   0  0  0  0  0
    4.6967    3.7627   -0.7229 O   0  0  0  0  0
    5.4083    4.2589    0.4125 C   0  0  0  0  0
    4.7460    5.5363    0.9018 C   0  0  0  0  0
    3.8413    5.4771    1.9841 C   0  0  0  0  0
    3.2233    6.6408    2.4436 C   0  0  0  0  0
    3.4852    7.8669    1.8342 C   0  0  0  0  0
    4.3802    7.9617    0.7608 C   0  0  0  0  0
    4.9896    6.7836    0.2602 C   0  0  0  0  0
    5.9918    6.8174   -1.2458 S   0  0  0  0  0
    4.6805    7.0748   -2.4690 C   0  0  0  0  0
    4.5784    9.2521    0.1889 N   0  0  0  0  0
    3.3860    9.9594   -0.2655 C   0  0  0  0  0
    5.8096    9.8823    0.0095 C   0  0  0  0  0
    5.9176   10.8851   -0.7070 O   0  0  0  0  0
    7.0358    9.3795    0.7962 C   0  0  0  0  0
    8.1028    8.9146   -0.0741 N   0  0  0  0  0
    9.0518    9.6324   -0.7328 C   0  0  0  0  0
    9.7855    9.0525   -1.5345 O   0  0  0  0  0
    9.2391   11.0999   -0.4237 C   0  0  0  0  0
   10.1900   11.2930    0.7509 C   0  0  0  0  0
   10.3854   12.7762    1.0704 C   0  0  0  0  0
   11.3828   12.9596    2.2066 C   0  0  0  0  0
   11.3942   14.3779    2.7159 C   0  0  0  0  0
   12.1577   15.2491    2.3254 O   0  0  0  0  0
   10.4367   14.5353    3.6742 O   0  0  0  0  0
   10.4354   15.8210    4.2951 C   0  0  0  0  0
    3.6430    4.2456    2.5543 O   0  0  0  0  0
    2.4369    4.0619    3.2881 C   0  0  0  0  0
    5.2104    2.6705   -5.3561 C   0  0  0  0  0
    3.9892    3.2759   -5.6203 C   0  0  0  0  0
    2.0252    5.2386   -5.5679 H   0  0  0  0  0
    1.5760    4.9349   -3.8811 H   0  0  0  0  0
    1.2251    3.7097   -5.1150 H   0  0  0  0  0
    7.5137    1.5505   -4.5647 H   0  0  0  0  0
    8.3372    1.4221   -2.2462 H   0  0  0  0  0
    7.0308    2.3960   -0.4150 H   0  0  0  0  0
    6.4636    4.4779    0.2068 H   0  0  0  0  0
    5.4092    3.4817    1.1850 H   0  0  0  0  0
    2.5423    6.6282    3.2889 H   0  0  0  0  0
    2.9996    8.7568    2.2285 H   0  0  0  0  0
    4.3564    8.1181   -2.4646 H   0  0  0  0  0
    3.8213    6.4306   -2.2690 H   0  0  0  0  0
    5.0713    6.8430   -3.4633 H   0  0  0  0  0
    2.5537    9.2679   -0.4318 H   0  0  0  0  0
    3.5866   10.4814   -1.2062 H   0  0  0  0  0
    3.1109   10.7002    0.4918 H   0  0  0  0  0
    6.7900    8.5686    1.4841 H   0  0  0  0  0
    7.3959   10.2127    1.4079 H   0  0  0  0  0
    8.0015    7.9761   -0.4497 H   0  0  0  0  0
    8.2784   11.5809   -0.2285 H   0  0  0  0  0
    9.6425   11.5777   -1.3249 H   0  0  0  0  0
   11.1579   10.8310    0.5192 H   0  0  0  0  0
    9.8016   10.7739    1.6355 H   0  0  0  0  0
    9.4199   13.2254    1.3337 H   0  0  0  0  0
   10.7451   13.3083    0.1806 H   0  0  0  0  0
   12.3974   12.7071    1.8774 H   0  0  0  0  0
   11.1574   12.2920    3.0467 H   0  0  0  0  0
    9.5632   15.8783    4.9524 H   0  0  0  0  0
   10.3618   16.6213    3.5525 H   0  0  0  0  0
   11.3364   15.9380    4.9051 H   0  0  0  0  0
    2.4951    4.5622    4.2599 H   0  0  0  0  0
    2.3183    2.9898    3.4731 H   0  0  0  0  0
    1.5629    4.4007    2.7212 H   0  0  0  0  0
    5.7733    2.2324   -6.1764 H   0  0  0  0  0
    3.5977    3.3084   -6.6314 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2 39  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 38  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 43  1  0  0  0
  7  8  1  0  0  0
  7 44  1  0  0  0
  8  9  2  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 46  1  0  0  0
 11 47  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 18 19  1  0  0  0
 19 50  1  0  0  0
 19 51  1  0  0  0
 19 52  1  0  0  0
 20 22  1  0  0  0
 20 21  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 59  1  0  0  0
 28 60  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 30 64  1  0  0  0
 31 32  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  1  0  0  0
 35 67  1  0  0  0
 35 68  1  0  0  0
 35 69  1  0  0  0
 36 37  1  0  0  0
 37 70  1  0  0  0
 37 71  1  0  0  0
 37 72  1  0  0  0
 38 39  2  0  0  0
 38 73  1  0  0  0
 39 74  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL325601

>  <PubChem CID>
44214619

>  <Formula>
C29H35N3O6S

>  <Molecular Weight>
553.674000

>  <IUPAC Name>
methyl 6-[[2-[4-methoxy-N-methyl-3-[(2-methylquinolin-8-yl)oxymethyl]-2-methylsulfanylanilino]-2-oxoethyl]amino]-6-oxohexanoate

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3SC)N(C)C(=O)CNC(=O)CCCCC(=O)OC)OC)C=C1

>  <Isomeric SMILES>
CC1=NC2=C(C=CC=C2OCC3=C(C=CC(=C3SC)N(C)C(=O)CNC(=O)CCCCC(=O)OC)OC)C=C1

>  <InChI Std. ID>
InChI=1S/C29H35N3O6S/c1-19-13-14-20-9-8-10-24(28(20)31-19)38-18-21-23(36-3)16-15-22(29(21)39-5)32(2)26(34)17-30-25(33)11-6-7-12-27(35)37-4/h8-10,13-16H,6-7,11-12,17-18H2,1-5H3,(H,30,33)

>  <InChI Key>
DWSHMWJCXXOESP-UHFFFAOYSA-N

