
 CHEMBL401768

 36 38  0  0  0  0  0  0  0  0999 V2000
    6.1805   -4.4715    2.9924 C   0  0  0  0  0
    4.9445   -4.5013    2.3481 C   0  0  0  0  0
    4.8494   -4.1613    0.9964 C   0  0  0  0  0
    5.9926   -3.7850    0.2790 C   0  0  0  0  0
    7.2295   -3.7499    0.9412 C   0  0  0  0  0
    7.3224   -4.0929    2.2902 C   0  0  0  0  0
    5.9289   -3.4988   -1.2022 C   0  0  0  0  0
    6.3913   -2.1715   -1.4601 O   0  0  0  0  0
    7.2414   -2.0079   -2.5310 C   0  0  0  0  0
    8.0895   -0.8743   -2.4764 C   0  0  0  0  0
    9.0252   -0.6924   -3.5067 C   0  0  0  0  0
    9.0726   -1.5699   -4.5885 C   0  0  0  0  0
    8.1925   -2.6441   -4.6650 C   0  0  0  0  0
    7.2709   -2.8599   -3.6418 C   0  0  0  0  0
   10.2076   -1.3197   -5.8587 Cl  0  0  0  0  0
    7.9833   -0.0073   -1.3615 N   0  0  0  0  0
    8.6844    1.1292   -1.1328 C   0  0  0  0  0
    9.9032    1.3883   -1.5401 N   0  0  0  0  0
   10.3070    2.6729   -1.1589 C   0  0  0  0  0
    9.3463    3.3717   -0.4503 C   0  0  0  0  0
    7.9611    2.3983   -0.2071 S   0  0  0  0  0
   11.6488    3.2743   -1.4742 C   0  0  0  0  0
   11.8426    4.4676   -1.0701 O   0  0  0  0  0
   12.4837    2.5604   -2.1129 O   0  0  0  0  0
    6.2553   -4.7406    4.0423 H   0  0  0  0  0
    4.0543   -4.7938    2.8986 H   0  0  0  0  0
    3.8788   -4.1993    0.5079 H   0  0  0  0  0
    8.1300   -3.4586    0.4014 H   0  0  0  0  0
    8.2883   -4.0648    2.7885 H   0  0  0  0  0
    4.8989   -3.5723   -1.5696 H   0  0  0  0  0
    6.5247   -4.2798   -1.6894 H   0  0  0  0  0
    9.7220    0.1433   -3.4873 H   0  0  0  0  0
    8.2232   -3.3151   -5.5187 H   0  0  0  0  0
    6.5843   -3.6931   -3.7431 H   0  0  0  0  0
    7.1018   -0.1210   -0.8749 H   0  0  0  0  0
    9.4229    4.3798   -0.0669 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  2  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 19 20  2  0  0  0
 19 22  1  0  0  0
 20 21  1  0  0  0
 20 36  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  1  24  -1
M  END

>  <Chemical Name>
CHEMBL401768

>  <PubChem CID>
59786493

>  <Formula>
C17H12ClN2O3S-

>  <Molecular Weight>
359.804000

>  <IUPAC Name>
2-(5-chloro-2-phenylmethoxyanilino)-1,3-thiazole-4-carboxylate

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)NC3=NC(=CS3)C(=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)COC2=C(C=C(C=C2)Cl)NC3=NC(=CS3)C(=O)[O-]

>  <InChI Std. ID>
InChI=1S/C17H13ClN2O3S/c18-12-6-7-15(23-9-11-4-2-1-3-5-11)13(8-12)19-17-20-14(10-24-17)16(21)22/h1-8,10H,9H2,(H,19,20)(H,21,22)/p-1

>  <InChI Key>
BIKNYZPEHYUWFL-UHFFFAOYSA-M

