
 CHEMBL128688

 67 71  0  0  0  0  0  0  0  0999 V2000
    2.5926    3.7639   -0.2408 C   0  0  0  0  0
    3.3814    3.1249    0.9045 C   0  0  0  0  0
    2.5647    2.8396    2.0781 N   0  0  0  0  0
    2.4383    3.8852    3.0438 C   0  0  0  0  0
    2.9402    3.6641    4.3384 C   0  0  0  0  0
    2.8152    4.6368    5.3291 C   0  0  0  0  0
    2.1805    5.8391    5.0404 C   0  0  0  0  0
    1.6702    6.0667    3.7614 C   0  0  0  0  0
    1.8009    5.1028    2.7494 C   0  0  0  0  0
    0.9151    5.4237    1.2326 S   0  0  0  0  0
    2.2489    5.2433   -0.0073 C   0  0  0  0  0
    1.7762    5.8954   -1.3244 C   0  0  0  0  0
    1.5847    7.4103   -1.2283 C   0  0  0  0  0
    1.1724    7.9705   -2.5575 C   0  0  0  0  0
    1.9219    8.3162   -3.4555 O   0  0  0  0  0
   -0.1625    8.0279   -2.7091 O   0  0  0  0  0
    2.2432    1.5134    2.4032 C   0  0  0  0  0
    2.8144    0.5184    1.9660 O   0  0  0  0  0
    1.0214    1.3358    3.2321 C   0  0  0  0  0
    0.9791    0.4809    4.3342 C   0  0  0  0  0
   -0.2044    0.3794    5.0871 C   0  0  0  0  0
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   -1.2807    1.9330    3.6130 C   0  0  0  0  0
   -0.1252    2.0297    2.8521 C   0  0  0  0  0
   -2.5382    0.9462    5.4626 N   0  0  0  0  0
   -3.7473    1.5714    5.2061 C   0  0  0  0  0
   -4.7801    0.9131    5.0931 O   0  0  0  0  0
   -3.8680    3.0386    5.4480 C   0  0  0  0  0
   -3.8251    3.3971    6.8114 C   0  0  0  0  0
   -4.0942    4.7025    7.2193 C   0  0  0  0  0
   -4.4211    5.6632    6.2727 C   0  0  0  0  0
   -4.4646    5.3194    4.9196 C   0  0  0  0  0
   -4.1889    4.0076    4.4669 C   0  0  0  0  0
   -4.1622    3.7762    3.0061 C   0  0  0  0  0
   -3.3418    4.5891    2.1901 C   0  0  0  0  0
   -3.1866    4.3364    0.8256 C   0  0  0  0  0
   -3.8577    3.2679    0.2433 C   0  0  0  0  0
   -4.6968    2.4709    1.0201 C   0  0  0  0  0
   -4.8563    2.7287    2.3868 C   0  0  0  0  0
    3.2235    3.6962   -1.1368 H   0  0  0  0  0
    1.6882    3.1797   -0.4574 H   0  0  0  0  0
    4.2323    3.7527    1.1965 H   0  0  0  0  0
    3.8064    2.1852    0.5329 H   0  0  0  0  0
    3.4475    2.7330    4.5815 H   0  0  0  0  0
    3.2060    4.4503    6.3261 H   0  0  0  0  0
    2.0632    6.5933    5.8144 H   0  0  0  0  0
    1.1410    6.9980    3.5691 H   0  0  0  0  0
    3.1370    5.7814    0.3451 H   0  0  0  0  0
    0.8489    5.4229   -1.6772 H   0  0  0  0  0
    2.5224    5.6978   -2.1060 H   0  0  0  0  0
    2.5153    7.9044   -0.9266 H   0  0  0  0  0
    0.8284    7.6946   -0.4892 H   0  0  0  0  0
   -0.2906    8.3950   -3.6087 H   0  0  0  0  0
    1.8559   -0.0998    4.6080 H   0  0  0  0  0
   -0.2263   -0.2895    5.9438 H   0  0  0  0  0
   -2.1475    2.4448    3.2447 H   0  0  0  0  0
   -0.1407    2.6373    1.9514 H   0  0  0  0  0
   -2.6560    0.0006    5.8101 H   0  0  0  0  0
   -3.6183    2.6412    7.5664 H   0  0  0  0  0
   -4.0742    4.9605    8.2751 H   0  0  0  0  0
   -4.6484    6.6808    6.5808 H   0  0  0  0  0
   -4.7257    6.0961    4.2006 H   0  0  0  0  0
   -2.7677    5.4043    2.6295 H   0  0  0  0  0
   -2.5248    4.9604    0.2298 H   0  0  0  0  0
   -3.7245    3.0529   -0.8138 H   0  0  0  0  0
   -5.2203    1.6331    0.5664 H   0  0  0  0  0
   -5.5124    2.0812    2.9655 H   0  0  0  0  0
  1 11  1  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  9  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  6  7  2  0  0  0
  6 45  1  0  0  0
  7  8  1  0  0  0
  7 46  1  0  0  0
  8  9  2  0  0  0
  8 47  1  0  0  0
  9 10  1  0  0  0
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 12 13  1  0  0  0
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 26 28  1  0  0  0
 26 27  2  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
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 30 60  1  0  0  0
 31 32  1  0  0  0
 31 61  1  0  0  0
 32 33  2  0  0  0
 32 62  1  0  0  0
 33 34  1  0  0  0
 34 35  2  0  0  0
 34 39  1  0  0  0
 35 36  1  0  0  0
 35 63  1  0  0  0
 36 37  2  0  0  0
 36 64  1  0  0  0
 37 38  1  0  0  0
 37 65  1  0  0  0
 38 39  2  0  0  0
 38 66  1  0  0  0
 39 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL128688

>  <PubChem CID>
44352804

>  <Formula>
C32H28N2O4S

>  <Molecular Weight>
536.646000

>  <IUPAC Name>
3-[(2S)-5-[4-[(2-phenylbenzoyl)amino]benzoyl]-3,4-dihydro-2H-1,5-benzothiazepin-2-yl]propanoic acid

>  <XlogP>
6.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(C2=CC=CC=C2SC1CCC(=O)O)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5

>  <Isomeric SMILES>
C1CN(C2=CC=CC=C2S[C@H]1CCC(=O)O)C(=O)C3=CC=C(C=C3)NC(=O)C4=CC=CC=C4C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C32H28N2O4S/c35-30(36)19-18-25-20-21-34(28-12-6-7-13-29(28)39-25)32(38)23-14-16-24(17-15-23)33-31(37)27-11-5-4-10-26(27)22-8-2-1-3-9-22/h1-17,25H,18-21H2,(H,33,37)(H,35,36)/t25-/m0/s1

>  <InChI Key>
BVJZPAJDRJEDNQ-VWLOTQADSA-N

