
 CHEMBL446350

 43 46  0  0  0  0  0  0  0  0999 V2000
    3.3945    0.5938   -2.9979 C   0  0  0  0  0
    2.8025    1.0607   -1.6680 C   0  0  0  0  0
    2.9009   -0.0336   -0.6036 C   0  0  0  0  0
    3.4109    2.3653   -1.2020 C   0  0  0  0  0
    2.7628    3.5795   -1.0451 C   0  0  0  0  0
    3.6373    4.6083   -0.5859 C   0  0  0  0  0
    4.9069    4.1214   -0.3666 C   0  0  0  0  0
    5.0742    2.4902   -0.7788 S   0  0  0  0  0
    5.9912    4.9682    0.2040 C   0  0  0  0  0
    5.4639    5.7668    1.3295 N   0  0  0  0  0
    4.1423    6.4245    1.0606 C   0  0  0  0  0
    3.3324    6.0417   -0.2362 C   0  0  0  0  0
    3.6621    6.8919   -1.4644 C   0  0  0  0  0
    3.0914    6.5909   -2.7184 C   0  0  0  0  0
    3.3751    7.3734   -3.8293 C   0  0  0  0  0
    4.2107    8.4763   -3.7273 C   0  0  0  0  0
    4.7610    8.8215   -2.5014 C   0  0  0  0  0
    4.4724    8.0494   -1.3589 C   0  0  0  0  0
    5.0797    8.4797   -0.0450 C   0  0  0  0  0
    4.3093    7.9405    1.1512 C   0  0  0  0  0
    4.4550    9.2006   -4.8611 O   0  0  0  0  0
    2.8200    7.0484   -5.0344 O   0  0  0  0  0
    3.3084    1.3747   -3.7616 H   0  0  0  0  0
    2.8648   -0.2925   -3.3638 H   0  0  0  0  0
    4.4540    0.3320   -2.9049 H   0  0  0  0  0
    1.7322    1.2416   -1.8400 H   0  0  0  0  0
    3.9381   -0.3343   -0.4196 H   0  0  0  0  0
    2.3490   -0.9261   -0.9178 H   0  0  0  0  0
    2.4767    0.3046    0.3485 H   0  0  0  0  0
    1.7081    3.7188   -1.2517 H   0  0  0  0  0
    6.8284    4.3625    0.5679 H   0  0  0  0  0
    6.3934    5.6350   -0.5670 H   0  0  0  0  0
    5.3230    5.1108    2.0998 H   0  0  0  0  0
    3.5104    6.1221    1.9085 H   0  0  0  0  0
    2.2617    6.1614   -0.0237 H   0  0  0  0  0
    2.4272    5.7411   -2.8449 H   0  0  0  0  0
    5.4060    9.6907   -2.4109 H   0  0  0  0  0
    6.1246    8.1496   -0.0144 H   0  0  0  0  0
    5.0828    9.5750    0.0171 H   0  0  0  0  0
    4.8213    8.2215    2.0799 H   0  0  0  0  0
    3.3167    8.4090    1.1929 H   0  0  0  0  0
    5.0650    9.9221   -4.6308 H   0  0  0  0  0
    3.1726    7.7198   -5.6518 H   0  0  0  0  0
  1  2  1  0  0  0
  1 23  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7  9  1  0  0  0
  9 10  1  0  0  0
  9 31  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 20  1  0  0  0
 11 34  1  0  0  0
 12 13  1  0  0  0
 12 35  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 36  1  0  0  0
 15 16  2  0  0  0
 15 22  1  0  0  0
 16 17  1  0  0  0
 16 21  1  0  0  0
 17 18  2  0  0  0
 17 37  1  0  0  0
 19 18  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 20 41  1  0  0  0
 21 42  1  0  0  0
 22 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL446350

>  <PubChem CID>
10519435

>  <Formula>
C18H21NO2S

>  <Molecular Weight>
315.431000

>  <IUPAC Name>


>  <XlogP>
3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C18H21NO2S/c1-9(2)16-7-12-17(22-16)8-19-13-4-3-10-5-14(20)15(21)6-11(10)18(12)13/h5-7,9,13,18-21H,3-4,8H2,1-2H3/t13-,18+/m0/s1

>  <InChI Key>
XCVRPMHYLBIKRT-SCLBCKFNSA-N

