
 CHEMBL2114441

 48 50  0  0  0  0  0  0  0  0999 V2000
    2.0130   -0.0097   -1.6116 C   0  0  0  0  0
    2.6215    0.6707   -0.3657 C   0  0  0  0  0
    1.4933    0.9547    0.6371 C   0  0  0  0  0
    3.6130   -0.3207    0.2840 C   0  0  0  0  0
    3.3833    1.9503   -0.7489 C   0  0  0  0  0
    2.8518    3.2586   -0.8261 C   0  0  0  0  0
    3.8619    4.2707   -0.9398 C   0  0  0  0  0
    5.1473    3.7642   -0.9827 C   0  0  0  0  0
    5.0456    2.1122   -0.8788 S   0  0  0  0  0
    6.3185    4.6656   -0.7716 C   0  0  0  0  0
    6.0217    5.6823    0.2819 N   0  0  0  0  0
    4.5764    5.8760    0.6257 C   0  0  0  0  0
    3.6577    5.7400   -0.6236 C   0  0  0  0  0
    3.9437    6.9091   -1.5956 C   0  0  0  0  0
    3.6964    6.8214   -2.9848 C   0  0  0  0  0
    3.8763    7.9465   -3.8176 C   0  0  0  0  0
    4.2907    9.1768   -3.2755 C   0  0  0  0  0
    4.5566    9.2667   -1.9105 C   0  0  0  0  0
    4.3874    8.1649   -1.0705 C   0  0  0  0  0
    4.7237    8.3679    0.3889 C   0  0  0  0  0
    4.3129    7.2156    1.2885 C   0  0  0  0  0
    4.4222   10.2680   -4.0573 O   0  0  0  0  0
    3.6332    7.8421   -5.1459 O   0  0  0  0  0
    0.8983    2.1353   -4.3794 Br  0  0  0  0  0
    2.8028   -0.2793   -2.3456 H   0  0  0  0  0
    1.2822    0.6647   -2.1066 H   0  0  0  0  0
    1.4832   -0.9469   -1.3310 H   0  0  0  0  0
    0.7390    1.6295    0.1931 H   0  0  0  0  0
    1.8971    1.3992    1.5723 H   0  0  0  0  0
    0.9719    0.0106    0.9129 H   0  0  0  0  0
    4.4336   -0.5771   -0.4215 H   0  0  0  0  0
    3.0996   -1.2676    0.5646 H   0  0  0  0  0
    4.0661    0.1054    1.2043 H   0  0  0  0  0
    1.8046    3.4824   -0.6754 H   0  0  0  0  0
    7.2356    4.0848   -0.5265 H   0  0  0  0  0
    6.4990    5.2005   -1.7267 H   0  0  0  0  0
    6.5454    5.4551    1.1588 H   0  0  0  0  0
    4.2760    5.0965    1.3678 H   0  0  0  0  0
    2.5927    5.8588   -0.3305 H   0  0  0  0  0
    3.3561    5.8905   -3.4175 H   0  0  0  0  0
    4.8826   10.2153   -1.4948 H   0  0  0  0  0
    5.8259    8.5052    0.4377 H   0  0  0  0  0
    4.2436    9.2872    0.7899 H   0  0  0  0  0
    3.2172    7.2767    1.4766 H   0  0  0  0  0
    4.8289    7.3023    2.2677 H   0  0  0  0  0
    4.6539   11.1366   -3.6914 H   0  0  0  0  0
    3.7521    8.5897   -5.7499 H   0  0  0  0  0
    2.2730    1.9751   -3.7256 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 31  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  2  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 13  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 12 13  1  0  0  0
 12 21  1  0  0  0
 12 38  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  2  0  0  0
 16 23  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 18 19  2  0  0  0
 18 41  1  0  0  0
 20 19  1  0  0  0
 20 21  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
 21 44  1  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 23 47  1  0  0  0
 24 48  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2114441

>  <PubChem CID>
69959592

>  <Formula>
C19H24BrNO2S

>  <Molecular Weight>
410.370000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H23NO2S.BrH/c1-19(2,3)17-8-12-16(23-17)9-20-13-5-4-10-6-14(21)15(22)7-11(10)18(12)13;/h6-8,13,18,20-22H,4-5,9H2,1-3H3;1H/t13-,18+;/m1./s1

>  <InChI Key>
SZJRAVQDIZTUPM-WJKBNZMCSA-N

