
 AC1M3Q9P

 53 55  0  0  0  0  0  0  0  0999 V2000
    3.2915    6.5185   -3.8757 C   0  0  0  0  0
    3.4487    6.0732   -2.4307 C   0  0  0  0  0
    4.4721    4.9458   -2.3038 C   0  0  0  0  0
    4.6592    4.5213   -0.8490 C   0  0  0  0  0
    5.5944    3.3187   -0.7510 C   0  0  0  0  0
    5.1954    2.2498   -1.2335 O   0  0  0  0  0
    6.7994    3.4454   -0.0524 N   0  0  0  0  0
    7.5382    2.2706    0.3375 C   0  0  0  0  0
    6.8560    1.1202    0.7720 C   0  0  0  0  0
    7.5422   -0.0489    1.1252 C   0  0  0  0  0
    8.9352   -0.0920    1.0518 C   0  0  0  0  0
    9.6338    1.0409    0.6266 C   0  0  0  0  0
    8.9417    2.2045    0.2648 C   0  0  0  0  0
    9.7065   -1.3094    1.3968 C   0  0  0  0  0
   10.9164   -1.3801    1.4988 O   0  0  0  0  0
    8.9247   -2.3899    1.5662 O   0  0  0  0  0
    7.4049    4.6979    0.0429 C   0  0  0  0  0
    7.3037    5.6789   -0.8244 N   0  0  0  0  0
    7.9896    6.8044   -0.3846 C   0  0  0  0  0
    8.5389    6.6946    0.8844 C   0  0  0  0  0
    8.2159    5.1170    1.5002 S   0  0  0  0  0
    9.2501    7.6871    1.7555 C   0  0  0  0  0
   10.7525    7.4454    1.8057 C   0  0  0  0  0
    8.0086    7.9986   -1.2230 C   0  0  0  0  0
    6.8328    8.3820   -1.8844 C   0  0  0  0  0
    6.8069    9.5111   -2.7077 C   0  0  0  0  0
    7.9643   10.2644   -2.8782 C   0  0  0  0  0
    9.1466    9.8893   -2.2437 C   0  0  0  0  0
    9.1706    8.7535   -1.4261 C   0  0  0  0  0
    7.9377   11.6589   -3.8843 Cl  0  0  0  0  0
    2.5748    7.3428   -3.9431 H   0  0  0  0  0
    2.9247    5.6974   -4.4999 H   0  0  0  0  0
    4.2457    6.8633   -4.2870 H   0  0  0  0  0
    2.4771    5.7391   -2.0487 H   0  0  0  0  0
    3.7549    6.9299   -1.8208 H   0  0  0  0  0
    5.4331    5.2615   -2.7265 H   0  0  0  0  0
    4.1405    4.0873   -2.9014 H   0  0  0  0  0
    3.6962    4.1941   -0.4346 H   0  0  0  0  0
    4.9660    5.3585   -0.2183 H   0  0  0  0  0
    5.7701    1.1120    0.8474 H   0  0  0  0  0
    6.9739   -0.9180    1.4485 H   0  0  0  0  0
   10.7197    1.0184    0.5519 H   0  0  0  0  0
    9.5282    3.0360   -0.1197 H   0  0  0  0  0
    9.5584   -3.1166    1.7413 H   0  0  0  0  0
    8.8458    7.6419    2.7747 H   0  0  0  0  0
    9.0576    8.7074    1.4067 H   0  0  0  0  0
   10.9864    6.4715    2.2485 H   0  0  0  0  0
   11.2370    8.2148    2.4154 H   0  0  0  0  0
   11.2008    7.4715    0.8079 H   0  0  0  0  0
    5.9262    7.7955   -1.7624 H   0  0  0  0  0
    5.8852    9.7895   -3.2115 H   0  0  0  0  0
   10.0545   10.4693   -2.3876 H   0  0  0  0  0
   10.1121    8.4632   -0.9705 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7 17  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
 10 11  2  0  0  0
 10 41  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 42  1  0  0  0
 13 43  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 44  1  0  0  0
 17 21  1  0  0  0
 17 18  2  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 22 23  1  0  0  0
 22 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 23 49  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 26 27  2  0  0  0
 26 51  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
M  END

>  <Chemical Name>
AC1M3Q9P

>  <PubChem CID>
2194734

>  <Formula>
C23H23ClN2O3S

>  <Molecular Weight>
442.958000

>  <IUPAC Name>
4-[[4-(4-chlorophenyl)-5-ethyl-1,3-thiazol-2-yl]-pentanoylamino]benzoic acid

>  <XlogP>
6.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCC(=O)N(C1=CC=C(C=C1)C(=O)O)C2=NC(=C(S2)CC)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CCCCC(=O)N(C1=CC=C(C=C1)C(=O)O)C2=NC(=C(S2)CC)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C23H23ClN2O3S/c1-3-5-6-20(27)26(18-13-9-16(10-14-18)22(28)29)23-25-21(19(4-2)30-23)15-7-11-17(24)12-8-15/h7-14H,3-6H2,1-2H3,(H,28,29)

>  <InChI Key>
HVWLSDCKJPYKLH-UHFFFAOYSA-N

