
 CHEMBL3353509

 61 64  0  0  0  0  0  0  0  0999 V2000
    4.9234   -0.4300    1.6835 C   0  0  0  0  0
    3.5175   -0.4404    1.0833 C   0  0  0  0  0
    2.8889   -1.8620    1.1234 C   0  0  0  0  0
    2.1457   -1.4860    2.4039 C   0  0  0  0  0
    2.5743   -0.1248    2.1970 N   0  0  0  0  0
    2.4615    1.0832    2.8500 C   0  0  0  0  0
    3.1715    2.0205    2.4799 O   0  0  0  0  0
    1.5229    1.2446    3.9809 C   0  0  0  0  0
    0.6969    0.2716    4.5108 C   0  0  0  0  0
   -0.3185    0.8197    5.7626 S   0  0  0  0  0
    0.3205    2.4068    5.6798 C   0  0  0  0  0
   -0.0784    3.5084    6.4656 C   0  0  0  0  0
    0.5583    4.7361    6.2937 C   0  0  0  0  0
    1.5767    4.8671    5.3648 C   0  0  0  0  0
    1.9585    3.7742    4.5791 C   0  0  0  0  0
    1.3261    2.5063    4.7109 C   0  0  0  0  0
    3.1469    0.3517   -0.2663 C   0  0  0  0  0
    1.9514    0.6607   -0.4615 O   0  0  0  0  0
    4.0679    0.6173   -1.3245 N   0  0  0  0  0
    5.5182    0.5536   -1.1808 C   0  0  0  0  0
    6.0957   -0.8121   -1.5475 C   0  0  0  0  0
    7.6079   -0.8444   -1.3447 C   0  0  0  0  0
    8.1709   -2.1732   -1.7647 C   0  0  0  0  0
    7.6109   -3.2515   -1.7271 O   0  0  0  0  0
    9.4517   -2.0748   -2.1825 O   0  0  0  0  0
    3.5053    1.2380   -2.5638 C   0  0  0  0  0
    3.2975    2.7551   -2.3764 C   0  0  0  0  0
    3.3054    3.5076   -3.7024 C   0  0  0  0  0
    4.6568    3.3786   -4.3975 C   0  0  0  0  0
    5.2289    1.9608   -4.3642 C   0  0  0  0  0
    4.2211    0.9102   -3.8978 C   0  0  0  0  0
    5.3009    0.5870    1.8219 H   0  0  0  0  0
    5.6310   -1.0070    1.0887 H   0  0  0  0  0
    4.9411   -0.8993    2.6767 H   0  0  0  0  0
    3.5909   -2.6971    1.2197 H   0  0  0  0  0
    2.2166   -2.0858    0.2856 H   0  0  0  0  0
    1.0685   -1.6475    2.3398 H   0  0  0  0  0
    2.5573   -1.9300    3.3148 H   0  0  0  0  0
    0.5932   -0.7628    4.2377 H   0  0  0  0  0
   -0.8757    3.4035    7.1973 H   0  0  0  0  0
    0.2542    5.5911    6.8921 H   0  0  0  0  0
    2.0789    5.8234    5.2359 H   0  0  0  0  0
    2.7566    3.9142    3.8524 H   0  0  0  0  0
    5.7929    0.8401   -0.1684 H   0  0  0  0  0
    5.9695    1.3372   -1.7912 H   0  0  0  0  0
    5.8801   -1.0609   -2.5897 H   0  0  0  0  0
    5.6130   -1.6056   -0.9662 H   0  0  0  0  0
    7.8693   -0.6759   -0.2956 H   0  0  0  0  0
    8.0700   -0.0574   -1.9522 H   0  0  0  0  0
    9.6985   -2.9941   -2.4150 H   0  0  0  0  0
    2.5068    0.7954   -2.6877 H   0  0  0  0  0
    4.0752    3.1710   -1.7238 H   0  0  0  0  0
    2.3417    2.9322   -1.8661 H   0  0  0  0  0
    2.5144    3.1176   -4.3560 H   0  0  0  0  0
    3.0793    4.5668   -3.5366 H   0  0  0  0  0
    4.5620    3.7167   -5.4359 H   0  0  0  0  0
    5.3754    4.0585   -3.9230 H   0  0  0  0  0
    5.5903    1.6956   -5.3665 H   0  0  0  0  0
    6.1211    1.9505   -3.7318 H   0  0  0  0  0
    3.4505    0.8497   -4.6797 H   0  0  0  0  0
    4.6742   -0.0817   -3.8867 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 44  1  0  0  0
 20 45  1  0  0  0
 21 22  1  0  0  0
 21 46  1  0  0  0
 21 47  1  0  0  0
 22 23  1  0  0  0
 22 48  1  0  0  0
 22 49  1  0  0  0
 23 25  1  0  0  0
 23 24  2  0  0  0
 25 50  1  0  0  0
 26 31  1  0  0  0
 26 27  1  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 52  1  0  0  0
 27 53  1  0  0  0
 28 29  1  0  0  0
 28 54  1  0  0  0
 28 55  1  0  0  0
 29 30  1  0  0  0
 29 56  1  0  0  0
 29 57  1  0  0  0
 30 31  1  0  0  0
 30 58  1  0  0  0
 30 59  1  0  0  0
 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353509

>  <PubChem CID>
118719624

>  <Formula>
C24H30N2O4S

>  <Molecular Weight>
442.574000

>  <IUPAC Name>
4-[[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-cyclohexylamino]butanoic acid

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4CCCCC4

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4CCCCC4

>  <InChI Std. ID>
InChI=1S/C24H30N2O4S/c1-24(23(30)25(14-7-12-21(27)28)17-8-3-2-4-9-17)13-15-26(24)22(29)19-16-31-20-11-6-5-10-18(19)20/h5-6,10-11,16-17H,2-4,7-9,12-15H2,1H3,(H,27,28)

>  <InChI Key>
KZKCOXFNUHITLC-UHFFFAOYSA-N

