
 CHEMBL2115372

 37 40  0  0  0  0  0  0  0  0999 V2000
    1.9238    1.0338   -1.2423 C   0  0  0  0  0
    3.3481    0.5940   -1.2711 C   0  0  0  0  0
    4.4973    1.3438   -1.4564 C   0  0  0  0  0
    5.6813    0.6057   -1.1278 C   0  0  0  0  0
    5.3521   -0.6838   -0.7579 C   0  0  0  0  0
    3.7120   -1.0492   -0.9464 S   0  0  0  0  0
    6.3193   -1.5879   -0.0842 C   0  0  0  0  0
    6.9952   -0.8198    0.9685 N   0  0  0  0  0
    7.5692    0.4874    0.5280 C   0  0  0  0  0
    7.0793    1.1174   -0.8431 C   0  0  0  0  0
    7.9913    0.8128   -2.0365 C   0  0  0  0  0
    7.7808    1.4443   -3.2826 C   0  0  0  0  0
    8.6862    1.2618   -4.3237 C   0  0  0  0  0
    9.7767    0.4109   -4.1928 C   0  0  0  0  0
   10.0182   -0.2167   -2.9802 C   0  0  0  0  0
    9.1722    0.0376   -1.8866 C   0  0  0  0  0
    9.6112   -0.4826   -0.5380 C   0  0  0  0  0
    9.0944    0.4190    0.5724 C   0  0  0  0  0
   10.6128    0.2553   -5.2617 O   0  0  0  0  0
    8.5240    1.9613   -5.4880 O   0  0  0  0  0
    1.8392    2.1124   -1.4048 H   0  0  0  0  0
    1.4850    0.8181   -0.2597 H   0  0  0  0  0
    1.3307    0.5184   -2.0025 H   0  0  0  0  0
    4.4803    2.4063   -1.6707 H   0  0  0  0  0
    5.8157   -2.4440    0.3771 H   0  0  0  0  0
    7.0372   -1.9860   -0.8086 H   0  0  0  0  0
    7.6819   -1.3959    1.4452 H   0  0  0  0  0
    7.2530    1.1913    1.3105 H   0  0  0  0  0
    7.0528    2.2093   -0.7209 H   0  0  0  0  0
    6.9429    2.1173   -3.4265 H   0  0  0  0  0
   10.8908   -0.8506   -2.8514 H   0  0  0  0  0
    9.2758   -1.5168   -0.4164 H   0  0  0  0  0
   10.7061   -0.4915   -0.4833 H   0  0  0  0  0
    9.5067    1.4309    0.4588 H   0  0  0  0  0
    9.4403    0.0522    1.5458 H   0  0  0  0  0
   11.2666   -0.4288   -5.0357 H   0  0  0  0  0
    9.3085    1.7256   -6.0233 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 24  1  0  0  0
  4 10  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  7  8  1  0  0  0
  7 25  1  0  0  0
  7 26  1  0  0  0
  8  9  1  0  0  0
  8 27  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 30  1  0  0  0
 13 14  2  0  0  0
 13 20  1  0  0  0
 14 15  1  0  0  0
 14 19  1  0  0  0
 15 16  2  0  0  0
 15 31  1  0  0  0
 17 16  1  0  0  0
 17 18  1  0  0  0
 17 32  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
 18 35  1  0  0  0
 19 36  1  0  0  0
 20 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2115372

>  <PubChem CID>
10684714

>  <Formula>
C16H17NO2S

>  <Molecular Weight>
287.377000

>  <IUPAC Name>


>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O

>  <Isomeric SMILES>
CC1=CC2=C(S1)CN[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)O)O

>  <InChI Std. ID>
InChI=1S/C16H17NO2S/c1-8-4-11-15(20-8)7-17-12-3-2-9-5-13(18)14(19)6-10(9)16(11)12/h4-6,12,16-19H,2-3,7H2,1H3/t12-,16+/m0/s1

>  <InChI Key>
OHQFGIVFMUFZJP-BLLLJJGKSA-N

