
 CHEMBL2115377

 42 44  0  0  0  0  0  0  0  0999 V2000
    1.9928    0.5929   -3.1199 C   0  0  0  0  0
    2.3627    1.0418   -1.7060 C   0  0  0  0  0
    3.2541    2.2576   -1.6814 C   0  0  0  0  0
    2.8120    3.5919   -1.6413 C   0  0  0  0  0
    3.8740    4.5214   -1.4183 C   0  0  0  0  0
    5.1110    3.9200   -1.3034 C   0  0  0  0  0
    4.9098    2.2879   -1.4798 S   0  0  0  0  0
    6.2701    4.6877   -0.7968 C   0  0  0  0  0
    5.8528    5.5205    0.3601 N   0  0  0  0  0
    4.4137    5.9448    0.4204 C   0  0  0  0  0
    3.7037    5.9554   -0.9702 C   0  0  0  0  0
    4.1119    7.1795   -1.8213 C   0  0  0  0  0
    3.7488    7.2788   -3.1795 C   0  0  0  0  0
    3.9530    8.4855   -3.8957 C   0  0  0  0  0
    4.4973    9.5978   -3.2435 C   0  0  0  0  0
    4.8859    9.5067   -1.9127 C   0  0  0  0  0
    4.7075    8.3165   -1.1931 C   0  0  0  0  0
    5.1094    8.3141    0.2591 C   0  0  0  0  0
    4.3068    7.3106    1.0742 C   0  0  0  0  0
    4.6230   10.7721   -3.9082 O   0  0  0  0  0
    3.6018    8.5886   -5.1910 O   0  0  0  0  0
    1.6304   -0.1537    3.1520 Br  0  0  0  0  0
    1.3746   -0.3287   -3.0729 H   0  0  0  0  0
    2.9044    0.3682   -3.7151 H   0  0  0  0  0
    1.4083    1.3887   -3.6274 H   0  0  0  0  0
    2.9159    0.2098   -1.2126 H   0  0  0  0  0
    1.4353    1.2344   -1.1302 H   0  0  0  0  0
    1.7670    3.8712   -1.6668 H   0  0  0  0  0
    7.1138    4.0151   -0.5242 H   0  0  0  0  0
    6.6068    5.3614   -1.6102 H   0  0  0  0  0
    6.0918    5.0371    1.2576 H   0  0  0  0  0
    3.8591    5.2128    1.0550 H   0  0  0  0  0
    2.6110    6.1054   -0.8342 H   0  0  0  0  0
    3.2824    6.4404   -3.6804 H   0  0  0  0  0
    5.3026   10.3765   -1.4165 H   0  0  0  0  0
    6.1948    8.0751    0.3043 H   0  0  0  0  0
    4.9801    9.3187    0.7156 H   0  0  0  0  0
    3.2385    7.6204    1.1130 H   0  0  0  0  0
    4.7022    7.2756    2.1109 H   0  0  0  0  0
    4.9203   11.5792   -3.4613 H   0  0  0  0  0
    3.2374    7.8447   -5.6894 H   0  0  0  0  0
    2.5789    0.9876    2.7851 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>
CHEMBL2115377

>  <PubChem CID>
69959497

>  <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+;/m0./s1

>  <InChI Key>
JIUMPKHLZSBSMZ-OZIFAFRSSA-N

