
 CHEMBL599051

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.4482    0.5079    1.0764 C   0  0  0  0  0
    1.9745    0.4139    1.1113 C   0  0  0  0  0
    2.4612   -0.9347    0.5919 C   0  0  0  0  0
    2.2337   -2.0860    1.3686 C   0  0  0  0  0
    2.6877   -3.3417    0.9520 C   0  0  0  0  0
    3.3832   -3.4687   -0.2530 C   0  0  0  0  0
    3.6007   -2.3380   -1.0453 C   0  0  0  0  0
    3.1449   -1.0834   -0.6261 C   0  0  0  0  0
    3.9172   -4.7699   -0.7222 C   0  0  0  0  0
    4.3802   -4.9953   -1.8227 O   0  0  0  0  0
    3.8850   -5.7172    0.2326 O   0  0  0  0  0
    2.5426    1.5382    0.3814 N   0  0  0  0  0
    3.6352    2.2352    0.8506 C   0  0  0  0  0
    4.1217    2.0085    1.9536 O   0  0  0  0  0
    4.1585    3.2915   -0.0342 C   0  0  0  0  0
    3.9112    3.3612   -1.3971 C   0  0  0  0  0
    4.6700    4.6821   -2.1648 S   0  0  0  0  0
    5.3655    5.1958   -0.7004 C   0  0  0  0  0
    5.0230    4.3963    0.3792 C   0  0  0  0  0
    5.5244    4.6599    1.7775 C   0  0  0  0  0
    4.6322    5.7263    2.3751 C   0  0  0  0  0
    5.1722    6.9722    2.7340 C   0  0  0  0  0
    4.3661    7.9498    3.3200 C   0  0  0  0  0
    3.0148    7.7085    3.5532 C   0  0  0  0  0
    2.4672    6.4743    3.2109 C   0  0  0  0  0
    3.2727    5.4872    2.6385 C   0  0  0  0  0
    5.0514    9.4637    3.7689 Cl  0  0  0  0  0
    0.1144    1.4850    1.4441 H   0  0  0  0  0
   -0.0167   -0.2595    1.7046 H   0  0  0  0  0
    0.0627    0.3869    0.0578 H   0  0  0  0  0
    2.2947    0.4933    2.1579 H   0  0  0  0  0
    1.7095   -2.0109    2.3202 H   0  0  0  0  0
    2.5016   -4.2102    1.5791 H   0  0  0  0  0
    4.1429   -2.4251   -1.9853 H   0  0  0  0  0
    3.3550   -0.2272   -1.2613 H   0  0  0  0  0
    4.3112   -6.4912   -0.1914 H   0  0  0  0  0
    2.1489    1.7569   -0.5196 H   0  0  0  0  0
    3.3316    2.6898   -2.0131 H   0  0  0  0  0
    5.9970    6.0744   -0.6901 H   0  0  0  0  0
    6.5635    5.0103    1.7262 H   0  0  0  0  0
    5.5377    3.7773    2.4187 H   0  0  0  0  0
    6.2267    7.1792    2.5677 H   0  0  0  0  0
    2.3878    8.4705    4.0073 H   0  0  0  0  0
    1.4150    6.2744    3.3970 H   0  0  0  0  0
    2.8286    4.5228    2.4042 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6  9  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8 35  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 37  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  2  0  0  0
 15 19  1  0  0  0
 16 17  1  0  0  0
 16 38  1  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 39  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 42  1  0  0  0
 23 24  2  0  0  0
 23 27  1  0  0  0
 24 25  1  0  0  0
 24 43  1  0  0  0
 25 26  2  0  0  0
 25 44  1  0  0  0
 26 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL599051

>  <PubChem CID>
24952577

>  <Formula>
C21H18ClNO3S

>  <Molecular Weight>
399.889000

>  <IUPAC Name>
4-[(1S)-1-[[4-[(3-chlorophenyl)methyl]thiophene-3-carbonyl]amino]ethyl]benzoic acid

>  <XlogP>
4.900

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C1=CC=C(C=C1)C(=O)O)NC(=O)C2=CSC=C2CC3=CC(=CC=C3)Cl

>  <Isomeric SMILES>
C[C@@H](C1=CC=C(C=C1)C(=O)O)NC(=O)C2=CSC=C2CC3=CC(=CC=C3)Cl

>  <InChI Std. ID>
InChI=1S/C21H18ClNO3S/c1-13(15-5-7-16(8-6-15)21(25)26)23-20(24)19-12-27-11-17(19)9-14-3-2-4-18(22)10-14/h2-8,10-13H,9H2,1H3,(H,23,24)(H,25,26)/t13-/m0/s1

>  <InChI Key>
CKYFFWHUNIOYDH-ZDUSSCGKSA-N

