
 CHEMBL2115373

 46 49  0  0  0  0  0  0  0  0999 V2000
    2.4413    0.6901   -2.6565 C   0  0  0  0  0
    2.5533    0.8862   -1.1335 C   0  0  0  0  0
    1.1273    0.9402   -0.5428 C   0  0  0  0  0
    3.2517   -0.3419   -0.5123 C   0  0  0  0  0
    3.3108    2.1892   -0.8438 C   0  0  0  0  0
    2.7943    3.4477   -0.5642 C   0  0  0  0  0
    3.8061    4.4328   -0.3602 C   0  0  0  0  0
    5.0634    3.8829   -0.4512 C   0  0  0  0  0
    5.0389    2.2498   -0.8836 S   0  0  0  0  0
    6.3010    4.6716   -0.1938 C   0  0  0  0  0
    6.1184    5.5656    0.9604 N   0  0  0  0  0
    4.7828    6.2189    1.0834 C   0  0  0  0  0
    3.6654    5.8794    0.0286 C   0  0  0  0  0
    3.7424    6.7238   -1.2457 C   0  0  0  0  0
    2.9625    6.4032   -2.3763 C   0  0  0  0  0
    3.0157    7.1905   -3.5186 C   0  0  0  0  0
    3.8190    8.3206   -3.5670 C   0  0  0  0  0
    4.5720    8.6856   -2.4614 C   0  0  0  0  0
    4.5243    7.9057   -1.2881 C   0  0  0  0  0
    5.3595    8.3579   -0.1137 C   0  0  0  0  0
    4.9202    7.7378    1.2046 C   0  0  0  0  0
    3.8283    9.0489   -4.7237 O   0  0  0  0  0
    2.2625    6.8433   -4.6043 O   0  0  0  0  0
    3.4282    0.6021   -3.1258 H   0  0  0  0  0
    1.9281    1.5359   -3.1303 H   0  0  0  0  0
    1.8781   -0.2189   -2.8983 H   0  0  0  0  0
    0.5226    1.7285   -1.0075 H   0  0  0  0  0
    1.1494    1.1288    0.5364 H   0  0  0  0  0
    0.5949   -0.0053   -0.7031 H   0  0  0  0  0
    4.2273   -0.5383   -0.9708 H   0  0  0  0  0
    2.6516   -1.2490   -0.6508 H   0  0  0  0  0
    3.4078   -0.2084    0.5645 H   0  0  0  0  0
    1.7338    3.6592   -0.5023 H   0  0  0  0  0
    7.1562    4.0177    0.0067 H   0  0  0  0  0
    6.5451    5.2654   -1.0827 H   0  0  0  0  0
    6.8773    6.2399    0.9956 H   0  0  0  0  0
    4.4062    5.8552    2.0503 H   0  0  0  0  0
    2.6838    6.0550    0.4881 H   0  0  0  0  0
    2.3118    5.5336   -2.3842 H   0  0  0  0  0
    5.1943    9.5755   -2.4879 H   0  0  0  0  0
    6.4078    8.1117   -0.3205 H   0  0  0  0  0
    5.2950    9.4490   -0.0169 H   0  0  0  0  0
    3.9526    8.1608    1.5050 H   0  0  0  0  0
    5.6309    8.0046    1.9964 H   0  0  0  0  0
    4.4369    9.7984   -4.6037 H   0  0  0  0  0
    2.4752    7.5224   -5.2746 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4 30  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>
CHEMBL2115373

>  <PubChem CID>
10758745

>  <Formula>
C19H23NO2S

>  <Molecular Weight>
329.458000

>  <IUPAC Name>


>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)(C)C1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CC(C)(C)C1=CC2=C(S1)CN[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)O)O

>  <InChI Std. ID>
InChI=1S/C19H23NO2S/c1-19(2,3)17-8-12-16(23-17)9-20-13-5-4-10-6-14(21)15(22)7-11(10)18(12)13/h6-8,13,18,20-22H,4-5,9H2,1-3H3/t13-,18+/m0/s1

>  <InChI Key>
JRQAGZUTSLOUSW-SCLBCKFNSA-N

