
 CHEMBL2114444

 42 44  0  0  0  0  0  0  0  0999 V2000
    2.1455    1.4631   -2.9723 C   0  0  0  0  0
    2.6822    1.1956   -1.5700 C   0  0  0  0  0
    3.5180    2.3391   -1.0830 C   0  0  0  0  0
    3.0945    3.6598   -0.8832 C   0  0  0  0  0
    4.1316    4.5117   -0.3954 C   0  0  0  0  0
    5.3420    3.8446   -0.2101 C   0  0  0  0  0
    5.1176    2.2629   -0.6444 S   0  0  0  0  0
    6.5842    4.4781    0.3243 C   0  0  0  0  0
    6.4234    5.9367    0.4514 N   0  0  0  0  0
    5.1026    6.3347    0.9828 C   0  0  0  0  0
    3.9647    5.9724   -0.0261 C   0  0  0  0  0
    3.9292    6.9153   -1.2396 C   0  0  0  0  0
    3.1672    6.5908   -2.3813 C   0  0  0  0  0
    3.1604    7.4207   -3.5062 C   0  0  0  0  0
    3.9128    8.6044   -3.5076 C   0  0  0  0  0
    4.6519    8.9570   -2.3737 C   0  0  0  0  0
    4.6534    8.1391   -1.2344 C   0  0  0  0  0
    5.4245    8.6102   -0.0241 C   0  0  0  0  0
    5.0719    7.8349    1.2490 C   0  0  0  0  0
    3.9132    9.4047   -4.5948 O   0  0  0  0  0
    2.4278    7.0611   -4.5823 O   0  0  0  0  0
   -0.2033   -1.8490   -4.5753 Br  0  0  0  0  0
    1.5341    0.5990   -3.3057 H   0  0  0  0  0
    2.9855    1.6029   -3.6857 H   0  0  0  0  0
    1.5051    2.3707   -2.9792 H   0  0  0  0  0
    3.2948    0.2687   -1.5905 H   0  0  0  0  0
    1.8328    1.0424   -0.8707 H   0  0  0  0  0
    2.0785    3.9859   -1.0593 H   0  0  0  0  0
    6.8214    4.0194    1.3090 H   0  0  0  0  0
    7.4247    4.2834   -0.3744 H   0  0  0  0  0
    7.1925    6.2948    1.0653 H   0  0  0  0  0
    4.9195    5.7950    1.9411 H   0  0  0  0  0
    2.9920    6.0761    0.5033 H   0  0  0  0  0
    2.5847    5.6873   -2.4186 H   0  0  0  0  0
    5.2152    9.8830   -2.3709 H   0  0  0  0  0
    6.5080    8.5320   -0.2592 H   0  0  0  0  0
    5.1963    9.6783    0.1850 H   0  0  0  0  0
    4.0474    8.1075    1.5882 H   0  0  0  0  0
    5.7835    8.1178    2.0547 H   0  0  0  0  0
    4.4200   10.2289   -4.6220 H   0  0  0  0  0
    2.3918    7.5970   -5.3870 H   0  0  0  0  0
    1.2623   -1.5420   -4.8844 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  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  2  0  0  0
  3  7  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6  8  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 19  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 33  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 21  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 18 17  1  0  0  0
 18 19  1  0  0  0
 18 36  1  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 19 39  1  0  0  0
 20 40  1  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114444

>  <PubChem CID>
69959499

>  <Formula>
C17H20BrNO2S

>  <Molecular Weight>
382.316000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O.Br

>  <Isomeric SMILES>
CCC1=CC2=C(S1)CN[C@H]3[C@H]2C4=CC(=C(C=C4CC3)O)O.Br

>  <InChI Std. ID>
InChI=1S/C17H19NO2S.BrH/c1-2-10-6-12-16(21-10)8-18-13-4-3-9-5-14(19)15(20)7-11(9)17(12)13;/h5-7,13,17-20H,2-4,8H2,1H3;1H/t13-,17+;/m1./s1

>  <InChI Key>
JIUMPKHLZSBSMZ-YNDBEVAQSA-N

