
 CHEMBL2115374

 45 47  0  0  0  0  0  0  0  0999 V2000
    2.0341    3.0333   -1.1407 C   0  0  0  0  0
    3.4640    2.6281   -0.7954 C   0  0  0  0  0
    4.1129    1.8583   -1.9506 C   0  0  0  0  0
    5.5151    1.4557   -1.6104 C   0  0  0  0  0
    6.5848    2.3125   -1.3021 C   0  0  0  0  0
    7.7882    1.6034   -1.0329 C   0  0  0  0  0
    7.6602    0.2332   -1.1218 C   0  0  0  0  0
    6.0897   -0.1058   -1.5147 S   0  0  0  0  0
    8.7923   -0.6467   -0.7396 C   0  0  0  0  0
    9.3225   -0.1423    0.5408 N   0  0  0  0  0
    9.5720    1.3373    0.6428 C   0  0  0  0  0
    9.1113    2.1750   -0.6096 C   0  0  0  0  0
   10.1187    2.1181   -1.7589 C   0  0  0  0  0
    9.7435    2.6000   -3.0278 C   0  0  0  0  0
   10.6264    2.5263   -4.1135 C   0  0  0  0  0
   11.8998    1.9747   -3.9410 C   0  0  0  0  0
   12.2959    1.5138   -2.6787 C   0  0  0  0  0
   11.4266    1.5981   -1.5806 C   0  0  0  0  0
   11.9244    1.1399   -0.2308 C   0  0  0  0  0
   11.0432    1.6342    0.9227 C   0  0  0  0  0
   12.7439    1.8997   -4.9913 O   0  0  0  0  0
   10.2530    2.9791   -5.3288 O   0  0  0  0  0
    1.0118    1.8981    2.6215 Br  0  0  0  0  0
    1.5884    3.5893   -0.2892 H   0  0  0  0  0
    1.4149    2.1329   -1.3406 H   0  0  0  0  0
    2.0249    3.6894   -2.0373 H   0  0  0  0  0
    3.4476    1.9897    0.1150 H   0  0  0  0  0
    4.0506    3.5467   -0.5766 H   0  0  0  0  0
    4.1353    2.4913   -2.8637 H   0  0  0  0  0
    3.5140    0.9467   -2.1658 H   0  0  0  0  0
    6.5035    3.3908   -1.2672 H   0  0  0  0  0
    8.4611   -1.7025   -0.6500 H   0  0  0  0  0
    9.5880   -0.5883   -1.5116 H   0  0  0  0  0
   10.0949   -0.7396    0.9166 H   0  0  0  0  0
    8.9702    1.6894    1.5091 H   0  0  0  0  0
    9.0000    3.2550   -0.3685 H   0  0  0  0  0
    8.7559    3.0187   -3.1766 H   0  0  0  0  0
   13.2907    1.1051   -2.5469 H   0  0  0  0  0
   12.0023    0.0321   -0.2501 H   0  0  0  0  0
   12.9414    1.5484   -0.0428 H   0  0  0  0  0
   11.1591    2.7362    1.0285 H   0  0  0  0  0
   11.3771    1.1650    1.8733 H   0  0  0  0  0
   13.6329    1.5268   -4.9054 H   0  0  0  0  0
    9.3785    3.3645   -5.4829 H   0  0  0  0  0
    1.8312    0.6837    2.1848 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 31  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 32  1  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  1  0  0  0
 11 20  1  0  0  0
 11 35  1  0  0  0
 12 13  1  0  0  0
 12 36  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 37  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 38  1  0  0  0
 19 18  1  0  0  0
 19 20  1  0  0  0
 19 39  1  0  0  0
 19 40  1  0  0  0
 20 41  1  0  0  0
 20 42  1  0  0  0
 21 43  1  0  0  0
 22 44  1  0  0  0
 23 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2115374

>  <PubChem CID>
69960088

>  <Formula>
C18H22BrNO2S

>  <Molecular Weight>
396.343000

>  <IUPAC Name>


>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCCC1=CC2=C(S1)CNC3C2C4=CC(=C(C=C4CC3)O)O.Br

>  <Isomeric SMILES>
CCCC1=CC2=C(S1)CN[C@@H]3[C@@H]2C4=CC(=C(C=C4CC3)O)O.Br

>  <InChI Std. ID>
InChI=1S/C18H21NO2S.BrH/c1-2-3-11-7-13-17(22-11)9-19-14-5-4-10-6-15(20)16(21)8-12(10)18(13)14;/h6-8,14,18-21H,2-5,9H2,1H3;1H/t14-,18+;/m0./s1

>  <InChI Key>
UKYOKTLHKXPNMH-QLOBERJESA-N

