
 CHEMBL334777

 67 71  0  0  0  0  0  0  0  0999 V2000
    5.9622   -1.3509    5.4365 C   0  0  0  0  0
    5.1378   -2.2410    6.3652 C   0  0  0  0  0
    3.9221   -1.6006    6.8794 N   0  0  0  0  0
    4.0894   -0.9267    8.1170 C   0  0  0  0  0
    3.4834   -1.4414    9.2705 C   0  0  0  0  0
    3.6397   -0.7885   10.4936 C   0  0  0  0  0
    4.3880    0.3837   10.5693 C   0  0  0  0  0
    4.9912    0.9039    9.4237 C   0  0  0  0  0
    4.8651    0.2464    8.1943 C   0  0  0  0  0
    5.5269    1.0685    6.7503 S   0  0  0  0  0
    6.6994   -0.2057    6.1513 C   0  0  0  0  0
    7.7237    0.4321    5.1873 C   0  0  0  0  0
    8.5239    1.5975    5.7802 C   0  0  0  0  0
    9.5977    2.0678    4.8371 C   0  0  0  0  0
    9.9406    1.5549    3.7861 O   0  0  0  0  0
   10.2077    3.1822    5.2877 O   0  0  0  0  0
    2.6867   -1.9034    6.2816 C   0  0  0  0  0
    2.5954   -2.7381    5.3767 O   0  0  0  0  0
    1.4191   -1.1935    6.6663 C   0  0  0  0  0
    0.1951   -1.8330    6.4119 C   0  0  0  0  0
   -1.0283   -1.2013    6.6958 C   0  0  0  0  0
   -1.0574    0.0835    7.2427 C   0  0  0  0  0
    0.1607    0.7221    7.4855 C   0  0  0  0  0
    1.3799    0.1053    7.1720 C   0  0  0  0  0
   -2.3158    0.6763    7.4996 N   0  0  0  0  0
   -2.5372    1.9605    7.9603 C   0  0  0  0  0
   -1.6768    2.7841    8.2586 O   0  0  0  0  0
   -3.9498    2.3845    8.1587 C   0  0  0  0  0
   -4.1882    3.0215    9.3973 C   0  0  0  0  0
   -5.4381    3.5431    9.7135 C   0  0  0  0  0
   -6.4654    3.4478    8.7889 C   0  0  0  0  0
   -6.2383    2.8255    7.5575 C   0  0  0  0  0
   -4.9840    2.2682    7.2036 C   0  0  0  0  0
   -4.8530    1.6559    5.8591 C   0  0  0  0  0
   -3.7727    1.9331    5.0059 C   0  0  0  0  0
   -3.6899    1.3623    3.7306 C   0  0  0  0  0
   -4.7036    0.5291    3.2663 C   0  0  0  0  0
   -5.7936    0.2512    4.0825 C   0  0  0  0  0
   -5.8589    0.7981    5.3666 C   0  0  0  0  0
    6.7143   -1.9969    4.9634 H   0  0  0  0  0
    5.3342   -0.9639    4.6239 H   0  0  0  0  0
    5.7500   -2.5886    7.2083 H   0  0  0  0  0
    4.8599   -3.1461    5.8124 H   0  0  0  0  0
    2.9002   -2.3577    9.2259 H   0  0  0  0  0
    3.1690   -1.1908   11.3882 H   0  0  0  0  0
    4.4900    0.9056   11.5183 H   0  0  0  0  0
    5.5425    1.8393    9.4942 H   0  0  0  0  0
    7.2497   -0.6003    7.0144 H   0  0  0  0  0
    7.2238    0.7645    4.2673 H   0  0  0  0  0
    8.4301   -0.3497    4.8753 H   0  0  0  0  0
    9.0025    1.2897    6.7159 H   0  0  0  0  0
    7.8696    2.4534    5.9741 H   0  0  0  0  0
   10.8670    3.3919    4.5935 H   0  0  0  0  0
    0.1856   -2.8262    5.9652 H   0  0  0  0  0
   -1.9505   -1.7271    6.4621 H   0  0  0  0  0
    0.2133    1.7215    7.9053 H   0  0  0  0  0
    2.2799    0.6913    7.3155 H   0  0  0  0  0
   -3.1342    0.1167    7.2771 H   0  0  0  0  0
   -3.3757    3.1270   10.1162 H   0  0  0  0  0
   -5.5980    4.0394   10.6669 H   0  0  0  0  0
   -7.4414    3.8720    9.0118 H   0  0  0  0  0
   -7.0633    2.8070    6.8454 H   0  0  0  0  0
   -2.9763    2.6076    5.3166 H   0  0  0  0  0
   -2.8350    1.5821    3.0955 H   0  0  0  0  0
   -4.6474    0.1046    2.2673 H   0  0  0  0  0
   -6.5975   -0.3854    3.7211 H   0  0  0  0  0
   -6.7242    0.5548    5.9816 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
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  1  0  0  0
 12 49  1  0  0  0
 12 50  1  0  0  0
 13 14  1  0  0  0
 13 51  1  0  0  0
 13 52  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 53  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 54  1  0  0  0
 21 22  2  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 22 25  1  0  0  0
 23 24  2  0  0  0
 23 56  1  0  0  0
 24 57  1  0  0  0
 25 26  1  0  0  0
 25 58  1  0  0  0
 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
 30 31  2  0  0  0
 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>
CHEMBL334777

>  <PubChem CID>
44352768

>  <Formula>
C32H28N2O4S

>  <Molecular Weight>
536.646000

>  <IUPAC Name>
3-[(2R)-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-/m1/s1

>  <InChI Key>
BVJZPAJDRJEDNQ-RUZDIDTESA-N

