
 CHEMBL542593

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.4391   -0.2008   -1.8097 C   0  0  0  0  0
    2.1247    0.2418   -0.3739 C   0  0  0  0  0
    2.7979    1.5512   -0.0696 C   0  0  0  0  0
    2.0946    2.6252    0.4873 C   0  0  0  0  0
    2.7298    3.8564    0.6370 C   0  0  0  0  0
    4.0669    4.0089    0.2729 C   0  0  0  0  0
    4.7941    2.9271   -0.2256 C   0  0  0  0  0
    4.1578    1.6900   -0.4095 C   0  0  0  0  0
    4.8560    0.5421   -1.1201 C   0  0  0  0  0
    3.9044    0.0645   -2.2686 C   0  0  0  0  0
    4.4854   -1.0717   -3.0175 N   0  0  0  0  0
    4.6774   -2.2833   -2.2065 C   0  0  0  0  0
    5.1443   -1.9622   -0.8121 C   0  0  0  0  0
    5.2151   -0.6760   -0.3009 C   0  0  0  0  0
    5.7757   -0.6383    1.3036 S   0  0  0  0  0
    5.8564   -2.3479    1.3725 C   0  0  0  0  0
    5.5078   -2.9326    0.1743 C   0  0  0  0  0
    4.6497    5.2427    0.3705 O   0  0  0  0  0
    2.0329    4.9368    1.1043 O   0  0  0  0  0
    1.7763    0.3431   -2.4969 H   0  0  0  0  0
    2.1540   -1.2532   -1.9158 H   0  0  0  0  0
    2.4652   -0.5114    0.3471 H   0  0  0  0  0
    1.0388    0.3181   -0.2483 H   0  0  0  0  0
    1.0508    2.5045    0.7578 H   0  0  0  0  0
    5.8332    3.0473   -0.5135 H   0  0  0  0  0
    5.7860    0.9125   -1.5750 H   0  0  0  0  0
    3.8521    0.8961   -2.9866 H   0  0  0  0  0
    3.8946   -1.2979   -3.8154 H   0  0  0  0  0
    5.4202   -2.9159   -2.7050 H   0  0  0  0  0
    3.7439   -2.8545   -2.1549 H   0  0  0  0  0
    6.1621   -2.8420    2.2839 H   0  0  0  0  0
    5.5045   -4.0043    0.0155 H   0  0  0  0  0
    5.5063    5.2220   -0.0819 H   0  0  0  0  0
    1.1100    4.6790    1.2473 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 24  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 18  1  0  0  0
  7  8  2  0  0  0
  7 25  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 12  1  0  0  0
 11 28  1  0  0  0
 12 13  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 17  1  0  0  0
 13 14  2  0  0  0
 14 15  1  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542593

>  <PubChem CID>
10802235

>  <Formula>
C15H15NO2S

>  <Molecular Weight>
273.350000

>  <IUPAC Name>


>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC(=C(C=C2C3C1NCC4=C3SC=C4)O)O

>  <Isomeric SMILES>
C1CC2=CC(=C(C=C2[C@H]3[C@@H]1NCC4=C3SC=C4)O)O

>  <InChI Std. ID>
InChI=1S/C15H15NO2S/c17-12-5-8-1-2-11-14(10(8)6-13(12)18)15-9(7-16-11)3-4-19-15/h3-6,11,14,16-18H,1-2,7H2/t11-,14+/m1/s1

>  <InChI Key>
YWMQJPWBNVVTRC-RISCZKNCSA-N

