
 CHEMBL2115372

 39 41  0  0  0  0  0  0  0  0999 V2000
    2.0579    1.4639   -1.7456 C   0  0  0  0  0
    3.4049    0.8402   -1.5894 C   0  0  0  0  0
    4.6450    1.4965   -1.4642 C   0  0  0  0  0
    5.7228    0.5881   -1.2358 C   0  0  0  0  0
    5.3192   -0.7326   -1.1897 C   0  0  0  0  0
    3.6849   -0.7870   -1.4212 S   0  0  0  0  0
    6.2477   -1.7825   -0.7301 C   0  0  0  0  0
    6.8490   -1.2685    0.5100 N   0  0  0  0  0
    7.4614    0.1014    0.4597 C   0  0  0  0  0
    7.1499    0.9199   -0.8571 C   0  0  0  0  0
    8.2017    0.7147   -1.9666 C   0  0  0  0  0
    8.0851    1.4243   -3.1790 C   0  0  0  0  0
    9.1013    1.3657   -4.1528 C   0  0  0  0  0
   10.2427    0.5780   -3.9245 C   0  0  0  0  0
   10.3658   -0.1370   -2.7327 C   0  0  0  0  0
    9.3669   -0.0715   -1.7494 C   0  0  0  0  0
    9.6030   -0.7766   -0.4434 C   0  0  0  0  0
    8.9719    0.0139    0.7007 C   0  0  0  0  0
   11.2306    0.5298   -4.8473 O   0  0  0  0  0
    8.9776    2.0922   -5.2826 O   0  0  0  0  0
    1.3986   -1.7220    2.0531 Br  0  0  0  0  0
    2.1386    2.5688   -1.8009 H   0  0  0  0  0
    1.4344    1.1977   -0.8639 H   0  0  0  0  0
    1.5648    1.0796   -2.6616 H   0  0  0  0  0
    4.7575    2.5721   -1.4815 H   0  0  0  0  0
    5.6974   -2.7269   -0.5322 H   0  0  0  0  0
    7.0316   -1.9648   -1.4931 H   0  0  0  0  0
    7.4051   -1.9828    1.0340 H   0  0  0  0  0
    7.0032    0.6631    1.3029 H   0  0  0  0  0
    7.2270    2.0074   -0.6370 H   0  0  0  0  0
    7.2249    2.0576   -3.3550 H   0  0  0  0  0
   11.2585   -0.7264   -2.5560 H   0  0  0  0  0
    9.1917   -1.8060   -0.5041 H   0  0  0  0  0
   10.6916   -0.8846   -0.2489 H   0  0  0  0  0
    9.4172    1.0325    0.7488 H   0  0  0  0  0
    9.1734   -0.4989    1.6653 H   0  0  0  0  0
   12.0388    0.0157   -4.7016 H   0  0  0  0  0
    9.6750    2.1209   -5.9555 H   0  0  0  0  0
    1.9309   -0.2893    2.0321 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  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 25  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 26  1  0  0  0
  7 27  1  0  0  0
  8  9  1  0  0  0
  8 28  1  0  0  0
  9 10  1  0  0  0
  9 18  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 30  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  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 32  1  0  0  0
 17 16  1  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 17 34  1  0  0  0
 18 35  1  0  0  0
 18 36  1  0  0  0
 19 37  1  0  0  0
 20 38  1  0  0  0
 21 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2115372

>  <PubChem CID>
69959182

>  <Formula>
C16H18BrNO2S

>  <Molecular Weight>
368.289000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C16H17NO2S.BrH/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;1H/t12-,16+;/m0./s1

>  <InChI Key>
FSSAYAPHELHNQD-CVHDTDHSSA-N

