
 CHEMBL599262

 51 53  0  0  0  0  0  0  0  0999 V2000
    0.2688   -1.5443   -2.1242 C   0  0  0  0  0
    1.2676   -1.1403   -1.0860 C   0  0  0  0  0
    2.3343   -0.2563   -1.2160 C   0  0  0  0  0
    3.1067   -0.1734    0.0224 C   0  0  0  0  0
    2.5474   -0.9728    1.0126 C   0  0  0  0  0
    1.1571   -1.7999    0.4782 S   0  0  0  0  0
    3.0113   -1.1800    2.4212 C   0  0  0  0  0
    4.3461    0.5850    0.2538 C   0  0  0  0  0
    5.2744    0.1362    0.9191 O   0  0  0  0  0
    4.3698    1.8365   -0.3155 N   0  0  0  0  0
    5.4873    2.7457   -0.1365 C   0  0  0  0  0
    5.8373    3.3987   -1.4752 C   0  0  0  0  0
    5.1685    3.7320    0.9748 C   0  0  0  0  0
    5.5449    3.4156    2.2915 C   0  0  0  0  0
    5.2502    4.2784    3.3499 C   0  0  0  0  0
    4.5573    5.4687    3.1104 C   0  0  0  0  0
    4.1696    5.7916    1.8059 C   0  0  0  0  0
    4.4685    4.9267    0.7477 C   0  0  0  0  0
    4.2466    6.3488    4.2634 C   0  0  0  0  0
    4.6705    6.2145    5.3959 O   0  0  0  0  0
    3.3908    7.3348    3.9491 O   0  0  0  0  0
    2.6754    0.4412   -2.5069 C   0  0  0  0  0
    1.8630    1.7186   -2.6566 C   0  0  0  0  0
    0.9348    2.2127   -1.7226 C   0  0  0  0  0
    0.2149    3.3866   -1.9706 C   0  0  0  0  0
    0.4154    4.0881   -3.1545 C   0  0  0  0  0
    1.3360    3.6293   -4.0904 C   0  0  0  0  0
    2.0538    2.4558   -3.8414 C   0  0  0  0  0
   -0.4796    5.5232   -3.4630 Cl  0  0  0  0  0
   -0.4832   -2.2389   -1.7355 H   0  0  0  0  0
    0.7744   -2.0366   -2.9617 H   0  0  0  0  0
   -0.2589   -0.6657   -2.5090 H   0  0  0  0  0
    2.1917   -1.4889    3.0790 H   0  0  0  0  0
    3.4254   -0.2570    2.8393 H   0  0  0  0  0
    3.7841   -1.9544    2.4518 H   0  0  0  0  0
    3.4907    2.2321   -0.6180 H   0  0  0  0  0
    6.3712    2.1685    0.1633 H   0  0  0  0  0
    4.9782    3.9089   -1.9247 H   0  0  0  0  0
    6.1629    2.6377   -2.1940 H   0  0  0  0  0
    6.6484    4.1257   -1.3615 H   0  0  0  0  0
    6.0664    2.4815    2.5021 H   0  0  0  0  0
    5.5531    4.0115    4.3603 H   0  0  0  0  0
    3.6310    6.7144    1.6015 H   0  0  0  0  0
    4.1395    5.2028   -0.2504 H   0  0  0  0  0
    3.2533    7.8017    4.7990 H   0  0  0  0  0
    2.4556   -0.2213   -3.3534 H   0  0  0  0  0
    3.7450    0.6719   -2.5573 H   0  0  0  0  0
    0.7347    1.6932   -0.7874 H   0  0  0  0  0
   -0.5072    3.7384   -1.2378 H   0  0  0  0  0
    1.4945    4.1729   -5.0182 H   0  0  0  0  0
    2.7632    2.1092   -4.5920 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  6  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  7 35  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 36  1  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 12 40  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 43  1  0  0  0
 18 44  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 45  1  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
 25 26  2  0  0  0
 25 49  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL599262

>  <PubChem CID>
24953628

>  <Formula>
C23H22ClNO3S

>  <Molecular Weight>
427.943000

>  <IUPAC Name>
4-[(1S)-1-[[4-[(4-chlorophenyl)methyl]-2,5-dimethylthiophene-3-carbonyl]amino]ethyl]benzoic acid

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=C(C(=C(S1)C)C(=O)NC(C)C2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CC1=C(C(=C(S1)C)C(=O)N[C@@H](C)C2=CC=C(C=C2)C(=O)O)CC3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C23H22ClNO3S/c1-13(17-6-8-18(9-7-17)23(27)28)25-22(26)21-15(3)29-14(2)20(21)12-16-4-10-19(24)11-5-16/h4-11,13H,12H2,1-3H3,(H,25,26)(H,27,28)/t13-/m0/s1

>  <InChI Key>
FADNAZBPTQVMPQ-ZDUSSCGKSA-N

