
 CHEMBL2114444

 40 43  0  0  0  0  0  0  0  0999 V2000
    2.2682    1.2516   -3.4363 C   0  0  0  0  0
    2.3685    1.2199   -1.9188 C   0  0  0  0  0
    3.1866    2.3608   -1.3933 C   0  0  0  0  0
    2.7687    3.6445   -1.1018 C   0  0  0  0  0
    3.8361    4.4840   -0.6466 C   0  0  0  0  0
    5.0024    3.7521   -0.5011 C   0  0  0  0  0
    4.8504    2.1503   -1.0530 S   0  0  0  0  0
    6.2603    4.2426    0.1491 C   0  0  0  0  0
    6.2571    5.7096    0.3153 N   0  0  0  0  0
    4.9331    6.1882    0.8118 C   0  0  0  0  0
    3.7612    5.9276   -0.1976 C   0  0  0  0  0
    3.8167    6.8578   -1.4158 C   0  0  0  0  0
    3.0948    6.5893   -2.5963 C   0  0  0  0  0
    3.1211    7.4750   -3.6669 C   0  0  0  0  0
    3.8414    8.6567   -3.5963 C   0  0  0  0  0
    4.5354    8.9748   -2.4399 C   0  0  0  0  0
    4.5131    8.0942   -1.3379 C   0  0  0  0  0
    5.2939    8.5134   -0.1120 C   0  0  0  0  0
    4.9958    7.6814    1.1276 C   0  0  0  0  0
    3.8287    9.4807   -4.6866 O   0  0  0  0  0
    2.4199    7.1711   -4.7994 O   0  0  0  0  0
    1.6569    0.4163   -3.7923 H   0  0  0  0  0
    3.2562    1.1720   -3.9018 H   0  0  0  0  0
    1.8066    2.1820   -3.7842 H   0  0  0  0  0
    2.7910    0.2593   -1.6002 H   0  0  0  0  0
    1.3601    1.2719   -1.4899 H   0  0  0  0  0
    1.7426    3.9712   -1.2259 H   0  0  0  0  0
    6.3686    3.7759    1.1354 H   0  0  0  0  0
    7.1381    3.9611   -0.4433 H   0  0  0  0  0
    6.4005    6.1014   -0.6179 H   0  0  0  0  0
    4.7178    5.6591    1.7510 H   0  0  0  0  0
    2.8056    6.1028    0.3143 H   0  0  0  0  0
    2.4997    5.6906   -2.7116 H   0  0  0  0  0
    5.0943    9.9040   -2.3708 H   0  0  0  0  0
    6.3632    8.4513   -0.3503 H   0  0  0  0  0
    5.0767    9.5640    0.1178 H   0  0  0  0  0
    4.0322    7.9949    1.5513 H   0  0  0  0  0
    5.7513    7.8844    1.8964 H   0  0  0  0  0
    4.3822   10.2548   -4.4864 H   0  0  0  0  0
    2.5967    7.9200   -5.4028 H   0  0  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  2  3  1  0  0  0
  2 25  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 27  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  8 29  1  0  0  0
  9 10  1  0  0  0
  9 30  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 31  1  0  0  0
 11 12  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 34  1  0  0  0
 18 17  1  0  0  0
 18 19  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
 21 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114444

>  <PubChem CID>
10662054

>  <Formula>
C17H19NO2S

>  <Molecular Weight>
301.404000

>  <IUPAC Name>


>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)O)O

>  <InChI Std. ID>
InChI=1S/C17H19NO2S/c1-2-10-6-12-16(21-10)8-18-13-4-3-9-5-14(19)15(20)7-11(9)17(12)13/h5-7,13,17-20H,2-4,8H2,1H3/t13-,17+/m1/s1

>  <InChI Key>
OXIMNPYYZPJDBV-DYVFJYSZSA-N

