
 CHEMBL417164

 46 49  0  0  0  0  0  0  0  0999 V2000
    5.6784    1.2519   -5.5712 C   0  0  0  0  0
    5.4211    1.2822   -4.0731 C   0  0  0  0  0
    5.8306    2.6221   -3.4614 C   0  0  0  0  0
    5.5792    2.6429   -1.9518 C   0  0  0  0  0
    5.9622    3.9617   -1.3478 C   0  0  0  0  0
    5.1734    5.0855   -1.1828 C   0  0  0  0  0
    5.8923    6.1668   -0.5911 C   0  0  0  0  0
    7.1809    5.7935   -0.2759 C   0  0  0  0  0
    7.5507    4.2103   -0.7460 S   0  0  0  0  0
    8.1224    6.7067    0.4296 C   0  0  0  0  0
    7.4161    7.3959    1.5274 N   0  0  0  0  0
    6.0866    7.9741    1.1431 C   0  0  0  0  0
    5.4130    7.5467   -0.2178 C   0  0  0  0  0
    5.7275    8.4623   -1.4029 C   0  0  0  0  0
    5.2252    8.1631   -2.6870 C   0  0  0  0  0
    5.4994    8.9953   -3.7632 C   0  0  0  0  0
    6.2571   10.1450   -3.5979 C   0  0  0  0  0
    6.7344   10.4885   -2.3407 C   0  0  0  0  0
    6.4521    9.6664   -1.2320 C   0  0  0  0  0
    6.9646   10.0993    0.1197 C   0  0  0  0  0
    6.1516    9.4972    1.2562 C   0  0  0  0  0
    6.4977   10.9167   -4.7000 O   0  0  0  0  0
    5.0121    8.6714   -4.9971 O   0  0  0  0  0
    5.3741    0.2870   -5.9886 H   0  0  0  0  0
    6.7415    1.3962   -5.7893 H   0  0  0  0  0
    5.1128    2.0372   -6.0826 H   0  0  0  0  0
    5.9798    0.4685   -3.5961 H   0  0  0  0  0
    4.3566    1.0979   -3.8871 H   0  0  0  0  0
    5.2694    3.4326   -3.9438 H   0  0  0  0  0
    6.8924    2.8088   -3.6661 H   0  0  0  0  0
    6.1311    1.8275   -1.4677 H   0  0  0  0  0
    4.5158    2.4560   -1.7536 H   0  0  0  0  0
    4.1344    5.1301   -1.4881 H   0  0  0  0  0
    8.9733    6.1612    0.8514 H   0  0  0  0  0
    8.5316    7.4412   -0.2723 H   0  0  0  0  0
    7.2408    6.6842    2.2391 H   0  0  0  0  0
    5.4049    7.6290    1.9342 H   0  0  0  0  0
    4.3240    7.5439   -0.0762 H   0  0  0  0  0
    4.6230    7.2777   -2.8626 H   0  0  0  0  0
    7.3157   11.3960   -2.2001 H   0  0  0  0  0
    8.0216    9.8226    0.2052 H   0  0  0  0  0
    6.9080   11.1921    0.2023 H   0  0  0  0  0
    6.5814    9.7980    2.2198 H   0  0  0  0  0
    5.1310    9.9022    1.2351 H   0  0  0  0  0
    7.0521   11.6674   -4.4264 H   0  0  0  0  0
    5.3426    9.3823   -5.5823 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  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 10 35  1  0  0  0
 11 12  1  0  0  0
 11 36  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 37  1  0  0  0
 13 14  1  0  0  0
 13 38  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 40  1  0  0  0
 20 19  1  0  0  0
 20 21  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 21 44  1  0  0  0
 22 45  1  0  0  0
 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL417164

>  <PubChem CID>
10664137

>  <Formula>
C19H23NO2S

>  <Molecular Weight>
329.458000

>  <IUPAC Name>


>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CCCCC1=CC2=C(S1)CN[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)O)O

>  <InChI Std. ID>
InChI=1S/C19H23NO2S/c1-2-3-4-12-8-14-18(23-12)10-20-15-6-5-11-7-16(21)17(22)9-13(11)19(14)15/h7-9,15,19-22H,2-6,10H2,1H3/t15-,19+/m0/s1

>  <InChI Key>
HOPSYZDZFWQWGW-HNAYVOBHSA-N

