
 CHEMBL164665

 85 91  0  0  0  0  0  0  0  0999 V2000
    0.8776   -0.5269    0.0790 C   0  0  0  0  0
    2.3986   -0.3998    0.0003 C   0  0  0  0  0
    3.0300   -1.6348   -0.5556 C   0  0  0  0  0
    2.4411   -2.7619   -0.8926 N   0  0  0  0  0
    3.4130   -3.6605   -1.2239 N   0  0  0  0  0
    4.5864   -3.0760   -1.0844 C   0  0  0  0  0
    4.4069   -1.7724   -0.6418 N   0  0  0  0  0
    5.3097   -0.7665   -0.2838 C   0  0  0  0  0
    5.0581    0.5968   -0.3139 C   0  0  0  0  0
    6.1357    1.2990    0.3397 C   0  0  0  0  0
    7.1714    0.4568    0.6994 C   0  0  0  0  0
    6.8413   -1.1652    0.3211 S   0  0  0  0  0
    8.4316    0.8842    1.4053 C   0  0  0  0  0
    8.5918    2.3610    1.3993 N   0  0  0  0  0
    7.3104    3.0282    1.7227 C   0  0  0  0  0
    6.2429    2.7635    0.6384 C   0  0  0  0  0
    9.6764    2.7422    2.3223 C   0  0  0  0  0
   10.0242    4.2171    2.2611 C   0  0  0  0  0
    9.5173    5.1009    3.2266 C   0  0  0  0  0
    9.7307    6.4723    3.1130 C   0  0  0  0  0
   10.4659    6.9752    2.0404 C   0  0  0  0  0
   11.0236    6.1074    1.0885 C   0  0  0  0  0
   10.7989    4.7295    1.2057 C   0  0  0  0  0
   11.8686    6.6762   -0.0139 C   0  0  0  0  0
   11.8734    6.3036   -1.2624 N   0  0  0  0  0
   10.9448    5.3036   -1.5666 O   0  0  0  0  0
   11.1682    4.8691   -2.9109 C   0  0  0  0  0
   12.3619    3.9167   -2.9693 C   0  0  0  0  0
   12.6665    3.4761   -4.3991 C   0  0  0  0  0
   13.8650    2.5357   -4.4463 C   0  0  0  0  0
   14.1678    2.1387   -5.8622 C   0  0  0  0  0
   13.6568    1.2185   -6.4773 O   0  0  0  0  0
   15.0658    2.9497   -6.4514 O   0  0  0  0  0
   12.7943    7.7967    0.3270 C   0  0  0  0  0
   12.9241    8.8637   -0.5548 C   0  0  0  0  0
   13.7056    9.9470   -0.3192 N   0  0  0  0  0
   14.4033    9.9497    0.8370 C   0  0  0  0  0
   14.3580    8.9224    1.7677 C   0  0  0  0  0
   13.5410    7.8239    1.5061 C   0  0  0  0  0
    3.8942    1.2026   -0.9724 C   0  0  0  0  0
    2.6903    0.7631   -0.8372 N   0  0  0  0  0
    4.1048    2.3908   -1.8467 C   0  0  0  0  0
    3.2422    3.4836   -1.6544 C   0  0  0  0  0
    3.3686    4.6314   -2.4380 C   0  0  0  0  0
    4.3506    4.6956   -3.4229 C   0  0  0  0  0
    5.1956    3.6053   -3.6375 C   0  0  0  0  0
    5.0699    2.4457   -2.8628 C   0  0  0  0  0
    6.0911    1.1170   -3.2827 Cl  0  0  0  0  0
    5.8747   -3.7020   -1.4616 C   0  0  0  0  0
    0.4358    0.3854    0.4954 H   0  0  0  0  0
    0.5822   -1.3665    0.7179 H   0  0  0  0  0
    0.4348   -0.6833   -0.9117 H   0  0  0  0  0
    2.7573   -0.2283    1.0241 H   0  0  0  0  0
    9.2996    0.4316    0.9107 H   0  0  0  0  0
    8.3895    0.5062    2.4357 H   0  0  0  0  0
    7.4266    4.1148    1.7738 H   0  0  0  0  0
    6.9444    2.6931    2.7029 H   0  0  0  0  0
    5.2780    3.1517    0.9838 H   0  0  0  0  0
    6.5175    3.3004   -0.2770 H   0  0  0  0  0
   10.5878    2.1827    2.0705 H   0  0  0  0  0
    9.4276    2.4647    3.3558 H   0  0  0  0  0
    8.9181    4.7247    4.0530 H   0  0  0  0  0
    9.3098    7.1517    3.8499 H   0  0  0  0  0
   10.5937    8.0519    1.9578 H   0  0  0  0  0
   11.2116    4.0435    0.4696 H   0  0  0  0  0
   11.3112    5.7370   -3.5660 H   0  0  0  0  0
   10.2610    4.3526   -3.2414 H   0  0  0  0  0
   12.1583    3.0443   -2.3357 H   0  0  0  0  0
   13.2458    4.4006   -2.5355 H   0  0  0  0  0
   12.8661    4.3566   -5.0222 H   0  0  0  0  0
   11.7894    2.9792   -4.8313 H   0  0  0  0  0
   13.6751    1.6219   -3.8710 H   0  0  0  0  0
   14.7554    3.0014   -4.0072 H   0  0  0  0  0
   15.1482    2.5949   -7.3613 H   0  0  0  0  0
   12.3770    8.8897   -1.4939 H   0  0  0  0  0
   15.0229   10.8272    1.0003 H   0  0  0  0  0
   14.9482    8.9763    2.6759 H   0  0  0  0  0
   13.4994    7.0032    2.2161 H   0  0  0  0  0
    2.4622    3.4382   -0.8962 H   0  0  0  0  0
    2.6936    5.4703   -2.2868 H   0  0  0  0  0
    4.4479    5.5869   -4.0389 H   0  0  0  0  0
    5.9418    3.6592   -4.4279 H   0  0  0  0  0
    5.6925   -4.5991   -2.0637 H   0  0  0  0  0
    6.4344   -4.0130   -0.5753 H   0  0  0  0  0
    6.4869   -3.0278   -2.0678 H   0  0  0  0  0
  1  2  1  0  0  0
  1 50  1  0  0  0
  1 51  1  0  0  0
  1 52  1  0  0  0
  2 41  1  0  0  0
  2  3  1  0  0  0
  2 53  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 54  1  0  0  0
 13 55  1  0  0  0
 14 17  1  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 15 56  1  0  0  0
 15 57  1  0  0  0
 16 58  1  0  0  0
 16 59  1  0  0  0
 17 18  1  0  0  0
 17 60  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 64  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 23 65  1  0  0  0
 24 34  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 26 27  1  0  0  0
 27 28  1  0  0  0
 27 66  1  0  0  0
 27 67  1  0  0  0
 28 29  1  0  0  0
 28 68  1  0  0  0
 28 69  1  0  0  0
 29 30  1  0  0  0
 29 70  1  0  0  0
 29 71  1  0  0  0
 30 31  1  0  0  0
 30 72  1  0  0  0
 30 73  1  0  0  0
 31 33  1  0  0  0
 31 32  2  0  0  0
 33 74  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 75  1  0  0  0
 36 37  2  0  0  0
 37 38  1  0  0  0
 37 76  1  0  0  0
 38 39  2  0  0  0
 38 77  1  0  0  0
 39 78  1  0  0  0
 40 41  2  0  0  0
 40 42  1  0  0  0
 42 43  2  0  0  0
 42 47  1  0  0  0
 43 44  1  0  0  0
 43 79  1  0  0  0
 44 45  2  0  0  0
 44 80  1  0  0  0
 45 46  1  0  0  0
 45 81  1  0  0  0
 46 47  2  0  0  0
 46 82  1  0  0  0
 47 48  1  0  0  0
 49 83  1  0  0  0
 49 84  1  0  0  0
 49 85  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL164665

>  <PubChem CID>
44377819

>  <Formula>
C37H36ClN7O3S

>  <Molecular Weight>
694.251000

>  <IUPAC Name>


>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1C2=NN=C(N2C3=C(C4=C(S3)CN(CC4)CC5=CC=CC(=C5)C(=NOCCCCC(=O)O)C6=CN=CC=C6)C(=N1)C7=CC=CC=C7Cl)C

>  <Isomeric SMILES>
CC1C2=NN=C(N2C3=C(C4=C(S3)CN(CC4)CC5=CC=CC(=C5)/C(=N\OCCCCC(=O)O)/C6=CN=CC=C6)C(=N1)C7=CC=CC=C7Cl)C

>  <InChI Std. ID>
InChI=1S/C37H36ClN7O3S/c1-23-36-42-41-24(2)45(36)37-33(35(40-23)28-12-3-4-13-30(28)38)29-15-17-44(22-31(29)49-37)21-25-9-7-10-26(19-25)34(27-11-8-16-39-20-27)43-48-18-6-5-14-32(46)47/h3-4,7-13,16,19-20,23H,5-6,14-15,17-18,21-22H2,1-2H3,(H,46,47)/b43-34+

>  <InChI Key>
FPQRVGYUJCVJEQ-JGMSEJPPSA-N

