
 CHEMBL575161

 52 55  0  0  0  0  0  0  0  0999 V2000
    2.0322    0.4589    5.9461 C   0  0  0  0  0
    2.8688    1.5001    5.5510 C   0  0  0  0  0
    3.9352    1.2489    4.6856 C   0  0  0  0  0
    4.1688   -0.0442    4.1943 C   0  0  0  0  0
    3.3192   -1.0824    4.5976 C   0  0  0  0  0
    2.2594   -0.8315    5.4724 C   0  0  0  0  0
    5.3097   -0.3152    3.2391 C   0  0  0  0  0
    4.9279   -0.2581    1.7500 C   0  0  0  0  0
    4.6605    1.1962    1.3246 C   0  0  0  0  0
    3.7280    1.9108    1.6452 O   0  0  0  0  0
    5.6521    1.7229    0.5546 O   0  0  0  0  0
    6.0309   -0.7494    0.9096 N   0  0  0  0  0
    6.3319   -2.0773    0.7140 C   0  0  0  0  0
    5.7544   -2.9961    1.2794 O   0  0  0  0  0
    7.5018   -2.3211   -0.1844 C   0  0  0  0  0
    8.6303   -1.4953    0.0159 C   0  0  0  0  0
    9.8307   -1.7319   -0.6546 C   0  0  0  0  0
    9.9354   -2.8185   -1.5101 C   0  0  0  0  0
    8.8384   -3.6598   -1.6973 C   0  0  0  0  0
    7.6043   -3.4104   -1.0639 C   0  0  0  0  0
    6.5910   -4.3304   -1.3923 N   0  0  0  0  0
    5.2467   -4.0647   -1.6040 C   0  0  0  0  0
    4.7589   -2.9384   -1.5764 O   0  0  0  0  0
    4.4923   -5.2418   -2.0515 C   0  0  0  0  0
    3.2671   -5.2697   -2.6891 C   0  0  0  0  0
    2.8622   -6.5892   -3.0952 C   0  0  0  0  0
    1.7249   -7.0303   -3.8149 C   0  0  0  0  0
    1.5524   -8.3877   -4.1093 C   0  0  0  0  0
    2.4910   -9.3212   -3.6918 C   0  0  0  0  0
    3.6197   -8.9174   -2.9769 C   0  0  0  0  0
    3.7933   -7.5481   -2.6927 C   0  0  0  0  0
    5.1073   -6.8291   -1.8534 S   0  0  0  0  0
    1.2012    0.6554    6.6184 H   0  0  0  0  0
    2.6881    2.5100    5.9097 H   0  0  0  0  0
    4.5703    2.0783    4.3829 H   0  0  0  0  0
    3.4800   -2.0959    4.2341 H   0  0  0  0  0
    1.6075   -1.6444    5.7815 H   0  0  0  0  0
    5.7270   -1.3013    3.4836 H   0  0  0  0  0
    6.1235    0.3939    3.4465 H   0  0  0  0  0
    4.0415   -0.8610    1.5230 H   0  0  0  0  0
    5.3452    2.6424    0.4043 H   0  0  0  0  0
    6.4559   -0.0516    0.3058 H   0  0  0  0  0
    8.6003   -0.6824    0.7387 H   0  0  0  0  0
   10.6877   -1.0847   -0.4850 H   0  0  0  0  0
   10.8695   -3.0184   -2.0296 H   0  0  0  0  0
    8.9482   -4.4973   -2.3831 H   0  0  0  0  0
    6.8928   -5.2207   -1.7683 H   0  0  0  0  0
    2.7001   -4.3702   -2.9018 H   0  0  0  0  0
    0.9816   -6.3108   -4.1498 H   0  0  0  0  0
    0.6779   -8.7119   -4.6680 H   0  0  0  0  0
    2.3494  -10.3748   -3.9219 H   0  0  0  0  0
    4.3543   -9.6488   -2.6511 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8 12  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 19  1  0  0  0
 18 45  1  0  0  0
 19 20  2  0  0  0
 19 46  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 32  1  0  0  0
 24 25  2  0  0  0
 25 26  1  0  0  0
 25 48  1  0  0  0
 26 31  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 49  1  0  0  0
 28 29  2  0  0  0
 28 50  1  0  0  0
 29 30  1  0  0  0
 29 51  1  0  0  0
 30 31  2  0  0  0
 30 52  1  0  0  0
 31 32  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL575161

>  <PubChem CID>
11442153

>  <Formula>
C25H20N2O4S

>  <Molecular Weight>
444.505000

>  <IUPAC Name>
2-[[2-(1-benzothiophene-2-carbonylamino)benzoyl]amino]-3-phenylpropanoic acid

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3

>  <Isomeric SMILES>
C1=CC=C(C=C1)CC(C(=O)O)NC(=O)C2=CC=CC=C2NC(=O)C3=CC4=CC=CC=C4S3

>  <InChI Std. ID>
InChI=1S/C25H20N2O4S/c28-23(27-20(25(30)31)14-16-8-2-1-3-9-16)18-11-5-6-12-19(18)26-24(29)22-15-17-10-4-7-13-21(17)32-22/h1-13,15,20H,14H2,(H,26,29)(H,27,28)(H,30,31)

>  <InChI Key>
AFTWTNFGJVGUOC-UHFFFAOYSA-N

