
 SMR000172878

 68 72  0  0  0  0  0  0  0  0999 V2000
   -4.3063   -0.1108    3.9885 C   0  0  0  0  0
   -3.2388   -0.5402    3.0197 C   0  0  0  0  0
   -3.2914   -1.6226    2.4393 O   0  0  0  0  0
   -2.0839    0.3648    2.7813 C   0  0  0  0  0
   -1.3899    0.2567    1.5731 C   0  0  0  0  0
   -0.2580    1.0417    1.3331 C   0  0  0  0  0
    0.2290    1.9086    2.3156 C   0  0  0  0  0
   -0.5130    2.0573    3.4968 C   0  0  0  0  0
   -1.6584    1.2892    3.7363 C   0  0  0  0  0
    1.4571    2.6155    2.1543 N   0  0  0  0  0
    1.7732    3.3070    0.8861 C   0  0  0  0  0
    2.7298    2.4828    0.0282 C   0  0  0  0  0
    3.0149    1.1265    0.0415 C   0  0  0  0  0
    3.9643    0.7488   -0.9512 C   0  0  0  0  0
    4.4117    1.8300   -1.6727 C   0  0  0  0  0
    3.6873    3.2886   -1.1593 S   0  0  0  0  0
    0.5613    3.7917    0.0322 C   0  0  0  0  0
    0.0824    3.1474   -0.8981 O   0  0  0  0  0
    0.0409    5.0278    0.4070 N   0  0  0  0  0
   -0.9972    5.6807   -0.3883 C   0  0  0  0  0
   -2.4082    5.3023    0.0832 C   0  0  0  0  0
   -2.8646    6.0689    1.3226 C   0  0  0  0  0
   -2.7071    7.5747    1.1410 C   0  0  0  0  0
   -1.2630    7.9310    0.8108 C   0  0  0  0  0
   -0.7816    7.2001   -0.4395 C   0  0  0  0  0
    2.4388    2.6894    3.1644 C   0  0  0  0  0
    3.3032    3.5688    3.1405 O   0  0  0  0  0
    2.4076    1.5945    4.2463 C   0  0  0  0  0
    3.6850    1.4269    5.0185 C   0  0  0  0  0
    4.2985    2.3932    5.7953 C   0  0  0  0  0
    5.4139    1.8509    6.3672 N   0  0  0  0  0
    5.5280    0.5255    6.0234 C   0  0  0  0  0
    6.4887   -0.4197    6.4041 C   0  0  0  0  0
    6.3564   -1.7163    5.9058 C   0  0  0  0  0
    5.3031   -2.0533    5.0560 C   0  0  0  0  0
    4.3524   -1.0921    4.6841 C   0  0  0  0  0
    4.4611    0.2272    5.1726 C   0  0  0  0  0
   -4.5298    0.9525    3.8688 H   0  0  0  0  0
   -3.9918   -0.3253    5.0125 H   0  0  0  0  0
   -5.2251   -0.6659    3.7721 H   0  0  0  0  0
   -1.7184   -0.4492    0.8133 H   0  0  0  0  0
    0.2471    0.9097    0.3805 H   0  0  0  0  0
   -0.2163    2.7844    4.2501 H   0  0  0  0  0
   -2.1795    1.4088    4.6814 H   0  0  0  0  0
    2.3131    4.2277    1.1525 H   0  0  0  0  0
    2.5583    0.4195    0.7225 H   0  0  0  0  0
    4.3049   -0.2647   -1.1213 H   0  0  0  0  0
    5.1351    1.8347   -2.4762 H   0  0  0  0  0
    0.3443    5.4523    1.2747 H   0  0  0  0  0
   -0.8847    5.3086   -1.4138 H   0  0  0  0  0
   -2.4772    4.2249    0.2755 H   0  0  0  0  0
   -3.1132    5.5212   -0.7300 H   0  0  0  0  0
   -3.9159    5.8359    1.5293 H   0  0  0  0  0
   -2.2873    5.7412    2.1957 H   0  0  0  0  0
   -3.3657    7.9202    0.3342 H   0  0  0  0  0
   -3.0194    8.0946    2.0519 H   0  0  0  0  0
   -1.1793    9.0131    0.6558 H   0  0  0  0  0
   -0.6182    7.6809    1.6619 H   0  0  0  0  0
   -1.3315    7.5990   -1.3016 H   0  0  0  0  0
    0.2776    7.4295   -0.6103 H   0  0  0  0  0
    2.1501    0.6403    3.7714 H   0  0  0  0  0
    1.6329    1.8396    4.9774 H   0  0  0  0  0
    4.0409    3.4304    5.9682 H   0  0  0  0  0
    6.0585    2.3433    6.9691 H   0  0  0  0  0
    7.3083   -0.1594    7.0661 H   0  0  0  0  0
    7.0854   -2.4745    6.1841 H   0  0  0  0  0
    5.2174   -3.0679    4.6818 H   0  0  0  0  0
    3.5370   -1.3744    4.0238 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
  8 43  1  0  0  0
  9 44  1  0  0  0
 10 26  1  0  0  0
 10 11  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 11 45  1  0  0  0
 12 13  2  0  0  0
 12 16  1  0  0  0
 13 14  1  0  0  0
 13 46  1  0  0  0
 14 15  2  0  0  0
 14 47  1  0  0  0
 15 16  1  0  0  0
 15 48  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 49  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 20 50  1  0  0  0
 21 22  1  0  0  0
 21 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 22 54  1  0  0  0
 23 24  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  1  0  0  0
 24 57  1  0  0  0
 24 58  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  1  0  0  0
 28 61  1  0  0  0
 28 62  1  0  0  0
 29 37  1  0  0  0
 29 30  2  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  1  0  0  0
 31 64  1  0  0  0
 32 37  1  0  0  0
 32 33  2  0  0  0
 33 34  1  0  0  0
 33 65  1  0  0  0
 34 35  2  0  0  0
 34 66  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
M  END

>  <Chemical Name>
SMR000172878

>  <PubChem CID>
3190913

>  <Formula>
C30H31N3O3S

>  <Molecular Weight>
513.656000

>  <IUPAC Name>
2-(4-acetyl-N-[2-(1H-indol-3-yl)acetyl]anilino)-N-cyclohexyl-2-thiophen-2-ylacetamide

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)C1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)CC4=CNC5=CC=CC=C54

>  <Isomeric SMILES>
CC(=O)C1=CC=C(C=C1)N(C(C2=CC=CS2)C(=O)NC3CCCCC3)C(=O)CC4=CNC5=CC=CC=C54

>  <InChI Std. ID>
InChI=1S/C30H31N3O3S/c1-20(34)21-13-15-24(16-14-21)33(28(35)18-22-19-31-26-11-6-5-10-25(22)26)29(27-12-7-17-37-27)30(36)32-23-8-3-2-4-9-23/h5-7,10-17,19,23,29,31H,2-4,8-9,18H2,1H3,(H,32,36)

>  <InChI Key>
ADPPBIMJWRJFOW-UHFFFAOYSA-N

