
 CHEMBL56534

 35 37  0  0  0  0  0  0  0  0999 V2000
   -1.3372   -1.0796    1.2315 C   0  0  0  0  0
   -0.9091   -2.2344    0.5722 C   0  0  0  0  0
    0.4551   -2.5115    0.4477 C   0  0  0  0  0
    1.3917   -1.6082    0.9567 C   0  0  0  0  0
    0.9555   -0.4667    1.6492 C   0  0  0  0  0
   -0.4063   -0.2010    1.7815 C   0  0  0  0  0
    2.8509   -1.8298    0.8494 C   0  0  0  0  0
    3.5161   -1.5396    1.8477 O   0  0  0  0  0
    3.4980   -2.3328   -0.3792 C   0  0  0  0  0
    4.7184   -2.9989   -0.2744 C   0  0  0  0  0
    5.4020   -3.3819   -1.7820 S   0  0  0  0  0
    4.1124   -2.6744   -2.6113 C   0  0  0  0  0
    3.0966   -2.2181   -1.7848 C   0  0  0  0  0
    1.8535   -1.6769   -2.3429 C   0  0  0  0  0
    1.0651   -2.4812   -3.1815 C   0  0  0  0  0
   -0.1325   -1.9797   -3.6978 C   0  0  0  0  0
   -0.5965   -0.7081   -3.3528 C   0  0  0  0  0
    0.1848    0.0879   -2.5149 C   0  0  0  0  0
    1.4144   -0.3829   -2.0336 C   0  0  0  0  0
   -0.8985   -2.7983   -4.6292 N   0  0  0  0  0
   -2.1302   -2.7703   -4.5259 O   0  0  0  0  0
   -0.2616   -3.4671   -5.4580 O   0  0  0  0  0
    4.1781   -2.5486   -4.4951 Br  0  0  0  0  0
    5.3756   -3.3392    0.8591 N   0  0  0  0  0
   -2.4002   -0.8715    1.3301 H   0  0  0  0  0
   -1.6439   -2.9219    0.1599 H   0  0  0  0  0
    0.7710   -3.4262   -0.0460 H   0  0  0  0  0
    1.6791    0.2178    2.0893 H   0  0  0  0  0
   -0.7382    0.6854    2.3172 H   0  0  0  0  0
    1.3839   -3.4904   -3.4391 H   0  0  0  0  0
   -1.5434   -0.3317   -3.7337 H   0  0  0  0  0
   -0.1618    1.0800   -2.2330 H   0  0  0  0  0
    2.0090    0.2664   -1.3939 H   0  0  0  0  0
    5.1280   -2.8350    1.7158 H   0  0  0  0  0
    6.3635   -3.5672    0.8023 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  3  4  2  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 28  1  0  0  0
  6 29  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 13  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 10 24  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 23  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 30  1  0  0  0
 16 17  2  0  0  0
 16 20  1  0  0  0
 17 18  1  0  0  0
 17 31  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 24 34  1  0  0  0
 24 35  1  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL56534

>  <PubChem CID>
10883947

>  <Formula>
C17H11BrN2O3S

>  <Molecular Weight>
403.250000

>  <IUPAC Name>
[2-amino-5-bromo-4-(3-nitrophenyl)thiophen-3-yl]-phenylmethanone

>  <XlogP>
5.6

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1=CC=C(C=C1)C(=O)C2=C(SC(=C2C3=CC(=CC=C3)[N+](=O)[O-])Br)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(=O)C2=C(SC(=C2C3=CC(=CC=C3)[N+](=O)[O-])Br)N

>  <InChI Std. ID>
InChI=1S/C17H11BrN2O3S/c18-16-13(11-7-4-8-12(9-11)20(22)23)14(17(19)24-16)15(21)10-5-2-1-3-6-10/h1-9H,19H2

>  <InChI Key>
AEICVHATVQZBGB-UHFFFAOYSA-N

