
 CHEMBL542351

 45 47  0  0  0  0  0  0  0  0999 V2000
    0.8352    4.3112    0.6219 C   0  0  0  0  0
    2.1150    3.5964    1.0445 C   0  0  0  0  0
    2.9834    3.2467   -0.1707 C   0  0  0  0  0
    4.2480    2.5461    0.2538 C   0  0  0  0  0
    4.2376    1.3113    0.9249 C   0  0  0  0  0
    5.8217    0.8999    1.2018 S   0  0  0  0  0
    6.5655    2.2096    0.5115 C   0  0  0  0  0
    5.5699    3.0512    0.0286 C   0  0  0  0  0
    5.9093    4.3489   -0.6583 C   0  0  0  0  0
    7.3339    4.7081   -0.5088 N   0  0  0  0  0
    8.2615    3.5830   -0.7248 C   0  0  0  0  0
    8.0312    2.4554    0.3360 C   0  0  0  0  0
    8.8296    2.7265    1.5964 C   0  0  0  0  0
    8.2898    2.7027    2.8944 C   0  0  0  0  0
    9.1062    2.9791    4.0028 C   0  0  0  0  0
   10.4668    3.2911    3.8125 C   0  0  0  0  0
   10.9993    3.3281    2.5187 C   0  0  0  0  0
   10.1875    3.0424    1.4141 C   0  0  0  0  0
   10.7051    3.1517   -0.0045 C   0  0  0  0  0
    9.7391    4.1081   -0.7286 C   0  0  0  0  0
   11.2702    3.5689    4.8615 O   0  0  0  0  0
    8.5878    2.9533    5.2488 O   0  0  0  0  0
    0.7642   -1.9578   -1.5161 Cl  0  0  0  0  0
    0.2287    4.5500    1.5209 H   0  0  0  0  0
    0.2347    3.6621   -0.0505 H   0  0  0  0  0
    1.0780    5.2586    0.0951 H   0  0  0  0  0
    1.8378    2.6703    1.5930 H   0  0  0  0  0
    2.6867    4.2591    1.7307 H   0  0  0  0  0
    3.2222    4.1820   -0.7183 H   0  0  0  0  0
    2.4207    2.5811   -0.8603 H   0  0  0  0  0
    3.3660    0.7350    1.2047 H   0  0  0  0  0
    5.6252    4.2773   -1.7308 H   0  0  0  0  0
    5.3216    5.1655   -0.1880 H   0  0  0  0  0
    7.5431    5.4857   -1.1781 H   0  0  0  0  0
    8.0431    3.1217   -1.7165 H   0  0  0  0  0
    8.4698    1.5344   -0.1089 H   0  0  0  0  0
    7.2462    2.4747    3.0551 H   0  0  0  0  0
   12.0410    3.5880    2.3755 H   0  0  0  0  0
   10.6984    2.1609   -0.5074 H   0  0  0  0  0
   11.7444    3.5450   -0.0259 H   0  0  0  0  0
    9.7886    5.0607   -0.1524 H   0  0  0  0  0
   10.0586    4.3465   -1.7655 H   0  0  0  0  0
   10.9496    3.5634    5.7742 H   0  0  0  0  0
    7.6559    2.7469    5.4100 H   0  0  0  0  0
    1.3374   -1.1635   -2.4818 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 38  1  0  0  0
 18 19  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL542351

>  <PubChem CID>
45259966

>  <Formula>
C18H22ClNO2S

>  <Molecular Weight>
351.889000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=CSC2=C1CNC3C2C4=CC(=C(C=C4CC3)O)O.Cl

>  <Isomeric SMILES>
CCCC1=CSC2=C1CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)O)O.Cl

>  <InChI Std. ID>
InChI=1S/C18H21NO2S.ClH/c1-2-3-11-9-22-18-13(11)8-19-14-5-4-10-6-15(20)16(21)7-12(10)17(14)18;/h6-7,9,14,17,19-21H,2-5,8H2,1H3;1H/t14-,17-;/m1./s1

>  <InChI Key>
LHMUIGSLAXSPDA-SATBOSKTSA-N

