
 CHEMBL184407

 63 66  0  0  0  0  0  0  0  0999 V2000
    3.7846   -0.4240    2.0338 C   0  0  0  0  0
    3.3949    0.0423    0.6238 C   0  0  0  0  0
    1.9213   -0.3277    0.3066 C   0  0  0  0  0
    1.6713   -1.8073    0.2221 C   0  0  0  0  0
    1.8368   -2.5999   -0.8950 C   0  0  0  0  0
    1.5077   -3.8862   -0.5658 N   0  0  0  0  0
    1.1655   -3.9763    0.7663 C   0  0  0  0  0
    1.2122   -2.6717    1.2717 C   0  0  0  0  0
    0.8499   -2.4546    2.6190 C   0  0  0  0  0
    0.4596   -3.5319    3.4193 C   0  0  0  0  0
    0.4312   -4.8208    2.8980 C   0  0  0  0  0
    0.7989   -5.0735    1.5693 C   0  0  0  0  0
    0.6928   -6.3952    1.1647 O   0  0  0  0  0
    1.7504   -7.0443    0.1086 S   0  0  0  0  0
    1.4469   -6.5672   -1.2280 O   0  0  0  0  0
    3.0928   -6.9834    0.6491 O   0  0  0  0  0
    1.1790   -8.7200    0.2377 C   0  0  0  0  0
    3.5685    1.5073    0.4942 N   0  0  0  0  0
    4.9785    1.9291    0.5654 C   0  0  0  0  0
    5.1476    3.4501    0.3112 C   0  0  0  0  0
    6.5882    3.8729    0.5360 C   0  0  0  0  0
    7.0025    4.2508    1.8251 C   0  0  0  0  0
    8.3352    4.5865    2.0727 C   0  0  0  0  0
    9.2805    4.5075    1.0542 C   0  0  0  0  0
    8.8832    4.1397   -0.2301 C   0  0  0  0  0
    7.5461    3.8280   -0.4889 C   0  0  0  0  0
    8.7492    4.9421    3.3943 N   0  0  0  0  0
    9.3260    3.6407    4.3282 S   0  0  0  0  0
    8.1810    2.8336    4.6966 O   0  0  0  0  0
   10.4997    3.0728    3.7036 O   0  0  0  0  0
    9.9174    4.2727    5.8875 C   0  0  0  0  0
   10.4353    3.6307    6.9977 C   0  0  0  0  0
   10.7764    4.5394    8.0415 C   0  0  0  0  0
   10.5087    5.8444    7.6932 C   0  0  0  0  0
    9.8484    5.9656    6.1202 S   0  0  0  0  0
    4.7247    3.8028   -1.0103 O   0  0  0  0  0
    4.8342   -0.2167    2.2610 H   0  0  0  0  0
    3.6684   -1.5058    2.1429 H   0  0  0  0  0
    3.1688    0.0649    2.7973 H   0  0  0  0  0
    4.0408   -0.4602   -0.1080 H   0  0  0  0  0
    1.6375    0.1135   -0.6592 H   0  0  0  0  0
    1.2500    0.1193    1.0513 H   0  0  0  0  0
    2.1569   -2.3598   -1.9002 H   0  0  0  0  0
    1.5261   -4.6712   -1.2091 H   0  0  0  0  0
    0.8771   -1.4528    3.0370 H   0  0  0  0  0
    0.1802   -3.3581    4.4557 H   0  0  0  0  0
    0.1264   -5.6455    3.5389 H   0  0  0  0  0
    1.3444   -9.0725    1.2571 H   0  0  0  0  0
    1.7519   -9.3278   -0.4655 H   0  0  0  0  0
    0.1185   -8.7543   -0.0189 H   0  0  0  0  0
    3.1689    1.8336   -0.3875 H   0  0  0  0  0
    5.5566    1.3735   -0.1843 H   0  0  0  0  0
    5.3903    1.7006    1.5533 H   0  0  0  0  0
    4.5039    4.0141    0.9976 H   0  0  0  0  0
    6.2803    4.2642    2.6385 H   0  0  0  0  0
   10.3247    4.7352    1.2530 H   0  0  0  0  0
    9.6178    4.0888   -1.0301 H   0  0  0  0  0
    7.2637    3.5417   -1.4991 H   0  0  0  0  0
    8.0094    5.4088    3.9195 H   0  0  0  0  0
   10.5585    2.5550    7.0481 H   0  0  0  0  0
   11.1970    4.2507    8.9976 H   0  0  0  0  0
   10.6689    6.7349    8.2864 H   0  0  0  0  0
    4.9589    3.0656   -1.5961 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2 18  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 41  1  0  0  0
  3 42  1  0  0  0
  4  8  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  6  7  1  0  0  0
  6 44  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 45  1  0  0  0
 10 11  1  0  0  0
 10 46  1  0  0  0
 11 12  2  0  0  0
 11 47  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 17  1  0  0  0
 14 16  2  0  0  0
 14 15  2  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 17 50  1  0  0  0
 18 19  1  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 52  1  0  0  0
 19 53  1  0  0  0
 20 36  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 55  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 56  1  0  0  0
 25 26  2  0  0  0
 25 57  1  0  0  0
 26 58  1  0  0  0
 27 28  1  0  0  0
 27 59  1  0  0  0
 28 31  1  0  0  0
 28 30  2  0  0  0
 28 29  2  0  0  0
 31 32  2  0  0  0
 31 35  1  0  0  0
 32 33  1  0  0  0
 32 60  1  0  0  0
 33 34  2  0  0  0
 33 61  1  0  0  0
 34 35  1  0  0  0
 34 62  1  0  0  0
 36 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL184407

>  <PubChem CID>
11432806

>  <Formula>
C24H27N3O6S3

>  <Molecular Weight>
549.675000

>  <IUPAC Name>
[3-[(2R)-2-[[(2R)-2-hydroxy-2-[3-(thiophen-2-ylsulfonylamino)phenyl]ethyl]amino]propyl]-1H-indol-7-yl] methanesulfonate

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(CC1=CNC2=C1C=CC=C2OS(=O)(=O)C)NCC(C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CS4)O

>  <Isomeric SMILES>
C[C@H](CC1=CNC2=C1C=CC=C2OS(=O)(=O)C)NC[C@@H](C3=CC(=CC=C3)NS(=O)(=O)C4=CC=CS4)O

>  <InChI Std. ID>
InChI=1S/C24H27N3O6S3/c1-16(12-18-14-26-24-20(18)8-4-9-22(24)33-35(2,29)30)25-15-21(28)17-6-3-7-19(13-17)27-36(31,32)23-10-5-11-34-23/h3-11,13-14,16,21,25-28H,12,15H2,1-2H3/t16-,21+/m1/s1

>  <InChI Key>
ATOBZBFTPJRCNY-IERDGZPVSA-N

