
 CHEMBL39266

 34 37  0  0  0  0  0  0  0  0999 V2000
    2.5163   -0.3757   -1.6316 C   0  0  0  0  0
    2.2086    0.1871   -0.2370 C   0  0  0  0  0
    2.8232    1.5465   -0.0444 C   0  0  0  0  0
    2.0854    2.6153    0.4772 C   0  0  0  0  0
    2.6650    3.8800    0.5550 C   0  0  0  0  0
    3.9883    4.0748    0.1593 C   0  0  0  0  0
    4.7474    3.0050   -0.3136 C   0  0  0  0  0
    4.1657    1.7329   -0.4304 C   0  0  0  0  0
    4.8905    0.6098   -1.1353 C   0  0  0  0  0
    3.9318   -0.0391   -2.1840 C   0  0  0  0  0
    4.5675   -1.2010   -2.8590 N   0  0  0  0  0
    4.9221   -2.2833   -1.9159 C   0  0  0  0  0
    5.3766   -1.7711   -0.5746 C   0  0  0  0  0
    5.3513   -0.4431   -0.1566 C   0  0  0  0  0
    5.7943   -0.3269    1.1988 C   0  0  0  0  0
    6.0963   -1.5532    1.7320 C   0  0  0  0  0
    5.9087   -2.8356    0.6433 S   0  0  0  0  0
    6.6138   -1.8791    3.3377 Cl  0  0  0  0  0
    4.5197    5.3340    0.2000 O   0  0  0  0  0
    1.9296    4.9497    0.9846 O   0  0  0  0  0
    1.7811    0.0294   -2.3406 H   0  0  0  0  0
    2.3237   -1.4546   -1.6139 H   0  0  0  0  0
    2.5951   -0.4845    0.5397 H   0  0  0  0  0
    1.1222    0.2238   -0.0954 H   0  0  0  0  0
    1.0549    2.4615    0.7830 H   0  0  0  0  0
    5.7715    3.1633   -0.6395 H   0  0  0  0  0
    5.7757    1.0014   -1.6557 H   0  0  0  0  0
    3.7740    0.7139   -2.9701 H   0  0  0  0  0
    5.4351   -0.8759   -3.2872 H   0  0  0  0  0
    5.7138   -2.8876   -2.3745 H   0  0  0  0  0
    4.0555   -2.9408   -1.7859 H   0  0  0  0  0
    5.8572    0.6001    1.7568 H   0  0  0  0  0
    5.3782    5.3327   -0.2484 H   0  0  0  0  0
    1.0052    4.6770    1.0845 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  2 24  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 19  1  0  0  0
  7  8  2  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 27  1  0  0  0
 10 11  1  0  0  0
 10 28  1  0  0  0
 11 12  1  0  0  0
 11 29  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 17  1  0  0  0
 14 15  1  0  0  0
 15 16  2  0  0  0
 15 32  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 19 33  1  0  0  0
 20 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL39266

>  <PubChem CID>
10733562

>  <Formula>
C15H14ClNO2S

>  <Molecular Weight>
307.792000

>  <IUPAC Name>


>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC(=C(C=C2C3C1NCC4=C3C=C(S4)Cl)O)O

>  <Isomeric SMILES>
C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=C3C=C(S4)Cl)O)O

>  <InChI Std. ID>
InChI=1S/C15H14ClNO2S/c16-14-5-9-13(20-14)6-17-10-2-1-7-3-11(18)12(19)4-8(7)15(9)10/h3-5,10,15,17-19H,1-2,6H2/t10-,15+/m0/s1

>  <InChI Key>
LBAJYRVVNVZIJA-ZUZCIYMTSA-N

