
 CHEMBL3353531

 61 64  0  0  0  0  0  0  0  0999 V2000
    1.6527    0.4350    0.4242 C   0  0  0  0  0
    3.1031    0.2491   -0.0264 C   0  0  0  0  0
    4.0739    1.3771    0.4403 C   0  0  0  0  0
    4.9179    0.3111    1.1544 C   0  0  0  0  0
    3.7789   -0.5639    1.0159 N   0  0  0  0  0
    3.5432   -1.8703    1.3702 C   0  0  0  0  0
    2.5361   -2.4642    0.9891 O   0  0  0  0  0
    4.5794   -2.4562    2.3210 C   0  0  0  0  0
    4.3517   -3.8972    2.7061 C   0  0  0  0  0
    3.1849   -4.3688    3.2794 C   0  0  0  0  0
    3.2358   -6.0308    3.6346 S   0  0  0  0  0
    4.8452   -6.1791    3.0507 C   0  0  0  0  0
    5.6253   -7.3538    3.0292 C   0  0  0  0  0
    6.9252   -7.2982    2.5257 C   0  0  0  0  0
    7.4408   -6.1025    2.0505 C   0  0  0  0  0
    6.6618   -4.9407    2.0699 C   0  0  0  0  0
    5.3354   -4.9591    2.5756 C   0  0  0  0  0
    3.4023   -0.2873   -1.5078 C   0  0  0  0  0
    4.1907   -1.2344   -1.6821 O   0  0  0  0  0
    2.9302    0.4041   -2.6521 N   0  0  0  0  0
    3.4379   -0.0638   -3.9512 C   0  0  0  0  0
    2.6278   -1.2091   -4.5541 C   0  0  0  0  0
    3.2477   -1.6491   -5.8753 C   0  0  0  0  0
    2.4729   -2.7772   -6.4893 C   0  0  0  0  0
    2.7152   -3.9641   -6.3849 O   0  0  0  0  0
    1.4130   -2.3483   -7.2014 O   0  0  0  0  0
    1.7274    1.2344   -2.6498 C   0  0  0  0  0
    1.6958    2.3313   -3.6867 C   0  0  0  0  0
    0.7781    2.2995   -4.7482 C   0  0  0  0  0
    0.7571    3.3334   -5.6861 C   0  0  0  0  0
    1.6413    4.4050   -5.5793 C   0  0  0  0  0
    2.5559    4.4455   -4.5282 C   0  0  0  0  0
    2.5830    3.4153   -3.5873 C   0  0  0  0  0
   -0.3713    3.2864   -6.9838 Cl  0  0  0  0  0
    1.5589    0.3723    1.5158 H   0  0  0  0  0
    0.9993   -0.3279   -0.0081 H   0  0  0  0  0
    1.2618    1.4235    0.1745 H   0  0  0  0  0
    3.6326    2.1223    1.1115 H   0  0  0  0  0
    4.6043    1.9047   -0.3589 H   0  0  0  0  0
    5.7968   -0.0401    0.6061 H   0  0  0  0  0
    5.1810    0.5458    2.1883 H   0  0  0  0  0
    4.5721   -1.8538    3.2384 H   0  0  0  0  0
    5.5635   -2.3387    1.8567 H   0  0  0  0  0
    2.2836   -3.8091    3.4926 H   0  0  0  0  0
    5.2201   -8.2907    3.4002 H   0  0  0  0  0
    7.5327   -8.1992    2.5051 H   0  0  0  0  0
    8.4544   -6.0657    1.6568 H   0  0  0  0  0
    7.0901   -4.0193    1.6851 H   0  0  0  0  0
    4.4800   -0.3842   -3.8261 H   0  0  0  0  0
    3.4839    0.7808   -4.6463 H   0  0  0  0  0
    1.5892   -0.8965   -4.7140 H   0  0  0  0  0
    2.5891   -2.0565   -3.8587 H   0  0  0  0  0
    4.2797   -1.9892   -5.7314 H   0  0  0  0  0
    3.2906   -0.8200   -6.5911 H   0  0  0  0  0
    1.0120   -3.1759   -7.5428 H   0  0  0  0  0
    1.6247    1.7362   -1.6946 H   0  0  0  0  0
    0.8667    0.5642   -2.7589 H   0  0  0  0  0
    0.0790    1.4721   -4.8473 H   0  0  0  0  0
    1.6229    5.2097   -6.3094 H   0  0  0  0  0
    3.2483    5.2791   -4.4410 H   0  0  0  0  0
    3.3035    3.4562   -2.7733 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  5  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 42  1  0  0  0
  8 43  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 12  1  0  0  0
 12 17  1  0  0  0
 12 13  2  0  0  0
 13 14  1  0  0  0
 13 45  1  0  0  0
 14 15  2  0  0  0
 14 46  1  0  0  0
 15 16  1  0  0  0
 15 47  1  0  0  0
 16 17  2  0  0  0
 16 48  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 27  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  1  0  0  0
 22 51  1  0  0  0
 22 52  1  0  0  0
 23 24  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 24 26  1  0  0  0
 24 25  2  0  0  0
 26 55  1  0  0  0
 27 28  1  0  0  0
 27 56  1  0  0  0
 27 57  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 58  1  0  0  0
 30 31  2  0  0  0
 30 34  1  0  0  0
 31 32  1  0  0  0
 31 59  1  0  0  0
 32 33  2  0  0  0
 32 60  1  0  0  0
 33 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353531

>  <PubChem CID>
70557810

>  <Formula>
C26H27ClN2O4S

>  <Molecular Weight>
499.022000

>  <IUPAC Name>
4-[[1-[2-(1-benzothiophen-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(3-chlorophenyl)methyl]amino]butanoic acid

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)CC4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C26H27ClN2O4S/c1-26(11-13-29(26)23(30)15-19-17-34-22-9-3-2-8-21(19)22)25(33)28(12-5-10-24(31)32)16-18-6-4-7-20(27)14-18/h2-4,6-9,14,17H,5,10-13,15-16H2,1H3,(H,31,32)

>  <InChI Key>
AVIYBXPJOAMIDD-UHFFFAOYSA-N

