
 CHEMBL43514

 44 48  0  0  0  0  0  0  0  0999 V2000
    2.5440    0.1803   -2.4129 C   0  0  0  0  0
    1.9696    0.3804   -1.0116 C   0  0  0  0  0
    2.6822    1.5078   -0.3127 C   0  0  0  0  0
    1.9780    2.4629    0.4314 C   0  0  0  0  0
    2.6689    3.4974    1.0601 C   0  0  0  0  0
    4.0565    3.5833    0.9569 C   0  0  0  0  0
    4.7684    2.6280    0.2340 C   0  0  0  0  0
    4.0865    1.5747   -0.3974 C   0  0  0  0  0
    4.8385    0.5069   -1.1620 C   0  0  0  0  0
    4.0896    0.0751   -2.4718 C   0  0  0  0  0
    4.5273   -1.2515   -2.9882 N   0  0  0  0  0
    4.2864   -2.3336   -2.0136 C   0  0  0  0  0
    4.7806   -1.9569   -0.6521 C   0  0  0  0  0
    5.0213   -0.6655   -0.2185 C   0  0  0  0  0
    5.4745   -0.6654    1.1407 C   0  0  0  0  0
    5.5191   -1.9315    1.6975 C   0  0  0  0  0
    5.0507   -3.1219    0.5549 S   0  0  0  0  0
    5.8610   -2.3123    3.0732 C   0  0  0  0  0
    6.7469   -3.3644    3.3472 C   0  0  0  0  0
    7.0601   -3.7075    4.6653 C   0  0  0  0  0
    6.4933   -3.0018    5.7245 C   0  0  0  0  0
    5.6159   -1.9507    5.4681 C   0  0  0  0  0
    5.3041   -1.6063    4.1504 C   0  0  0  0  0
    4.7127    4.6101    1.5765 O   0  0  0  0  0
    1.9917    4.4407    1.7821 O   0  0  0  0  0
    2.2465    1.0400   -3.0308 H   0  0  0  0  0
    2.0610   -0.6842   -2.8849 H   0  0  0  0  0
    2.0611   -0.5337   -0.4141 H   0  0  0  0  0
    0.8987    0.5994   -1.0978 H   0  0  0  0  0
    0.8971    2.3948    0.5084 H   0  0  0  0  0
    5.8506    2.6859    0.1641 H   0  0  0  0  0
    5.8370    0.8687   -1.4431 H   0  0  0  0  0
    4.3932    0.7942   -3.2462 H   0  0  0  0  0
    5.5354   -1.2112   -3.1451 H   0  0  0  0  0
    4.7959   -3.2350   -2.3734 H   0  0  0  0  0
    3.2165   -2.5671   -1.9707 H   0  0  0  0  0
    5.7373    0.2255    1.6987 H   0  0  0  0  0
    7.2085   -3.9229    2.5363 H   0  0  0  0  0
    7.7473   -4.5260    4.8632 H   0  0  0  0  0
    6.7350   -3.2710    6.7494 H   0  0  0  0  0
    5.1700   -1.3997    6.2922 H   0  0  0  0  0
    4.6085   -0.7890    3.9708 H   0  0  0  0  0
    5.6612    4.5394    1.3926 H   0  0  0  0  0
    1.0456    4.2333    1.7635 H   0  0  0  0  0
  1  2  1  0  0  0
  1 10  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6  7  1  0  0  0
  6 24  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
  9 32  1  0  0  0
 10 11  1  0  0  0
 10 33  1  0  0  0
 11 12  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 12 36  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 37  1  0  0  0
 16 17  1  0  0  0
 16 18  1  0  0  0
 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 39  1  0  0  0
 21 22  1  0  0  0
 21 40  1  0  0  0
 22 23  2  0  0  0
 22 41  1  0  0  0
 23 42  1  0  0  0
 24 43  1  0  0  0
 25 44  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43514

>  <PubChem CID>
10497993

>  <Formula>
C21H19NO2S

>  <Molecular Weight>
349.448000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC(=C(C=C2C3C1NCC4=C3C=C(S4)C5=CC=CC=C5)O)O

>  <Isomeric SMILES>
C1CC2=CC(=C(C=C2[C@H]3[C@H]1NCC4=C3C=C(S4)C5=CC=CC=C5)O)O

>  <InChI Std. ID>
InChI=1S/C21H19NO2S/c23-17-8-13-6-7-16-21(14(13)9-18(17)24)15-10-19(25-20(15)11-22-16)12-4-2-1-3-5-12/h1-5,8-10,16,21-24H,6-7,11H2/t16-,21+/m0/s1

>  <InChI Key>
KMEFMCVBQGTUCT-HRAATJIYSA-N

