
 CHEMBL2049112

 42 43  0  0  0  0  0  0  0  0999 V2000
    3.4127    2.9238   -1.9234 C   0  0  0  0  0
    3.1768    4.4192   -1.7631 C   0  0  0  0  0
    3.8103    5.0110   -0.5063 C   0  0  0  0  0
    5.3276    4.9322   -0.5369 C   0  0  0  0  0
    5.9927    5.7910   -1.1071 O   0  0  0  0  0
    5.8028    3.7982    0.0906 N   0  0  0  0  0
    7.1347    3.3536    0.1966 C   0  0  0  0  0
    8.2373    4.0302   -0.3173 C   0  0  0  0  0
    9.5181    3.4934   -0.1626 C   0  0  0  0  0
    9.7014    2.2795    0.5061 C   0  0  0  0  0
    8.6043    1.5872    1.0265 C   0  0  0  0  0
    7.3302    2.1358    0.8643 C   0  0  0  0  0
    8.8462    0.3597    1.6850 N   0  0  0  0  0
    7.8937   -0.4895    2.2287 C   0  0  0  0  0
    6.6821   -0.3227    2.2503 O   0  0  0  0  0
    8.4338   -1.7541    2.7859 C   0  0  0  0  0
    8.0779   -2.2192    4.0579 C   0  0  0  0  0
    8.5331   -3.4694    4.4883 C   0  0  0  0  0
    9.3472   -4.2476    3.6620 C   0  0  0  0  0
    9.7263   -3.7843    2.3976 C   0  0  0  0  0
    9.2522   -2.5422    1.9578 C   0  0  0  0  0
   10.5800   -4.6409    1.5094 C   0  0  0  0  0
    7.0361   -1.2113    5.2850 Br  0  0  0  0  0
    2.8398    2.5422   -2.7746 H   0  0  0  0  0
    3.0999    2.3746   -1.0299 H   0  0  0  0  0
    4.4677    2.7046   -2.1146 H   0  0  0  0  0
    2.0958    4.5981   -1.7236 H   0  0  0  0  0
    3.5560    4.9366   -2.6520 H   0  0  0  0  0
    3.4217    4.5141    0.3906 H   0  0  0  0  0
    3.5359    6.0685   -0.4135 H   0  0  0  0  0
    5.1101    3.1889    0.5097 H   0  0  0  0  0
    8.1327    4.9749   -0.8421 H   0  0  0  0  0
   10.3746    4.0269   -0.5681 H   0  0  0  0  0
   10.7101    1.8885    0.6056 H   0  0  0  0  0
    6.4599    1.6230    1.2573 H   0  0  0  0  0
    9.8166    0.0830    1.7657 H   0  0  0  0  0
    8.2548   -3.8517    5.4683 H   0  0  0  0  0
    9.6793   -5.2238    4.0113 H   0  0  0  0  0
    9.4918   -2.2032    0.9515 H   0  0  0  0  0
   10.9616   -4.0721    0.6551 H   0  0  0  0  0
    9.9976   -5.4858    1.1293 H   0  0  0  0  0
   11.4447   -5.0193    2.0642 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  6  1  0  0  0
  4  5  2  0  0  0
  6  7  1  0  0  0
  6 31  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 33  1  0  0  0
 10 11  1  0  0  0
 10 34  1  0  0  0
 11 12  2  0  0  0
 11 13  1  0  0  0
 12 35  1  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 23  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 20  1  0  0  0
 19 38  1  0  0  0
 20 21  2  0  0  0
 20 22  1  0  0  0
 21 39  1  0  0  0
 22 40  1  0  0  0
 22 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2049112

>  <PubChem CID>
53245434

>  <Formula>
C18H19BrN2O2

>  <Molecular Weight>
375.266000

>  <IUPAC Name>
2-bromo-N-[3-(butanoylamino)phenyl]-5-methylbenzamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=C(C=CC(=C2)C)Br

>  <Isomeric SMILES>
CCCC(=O)NC1=CC=CC(=C1)NC(=O)C2=C(C=CC(=C2)C)Br

>  <InChI Std. ID>
InChI=1S/C18H19BrN2O2/c1-3-5-17(22)20-13-6-4-7-14(11-13)21-18(23)15-10-12(2)8-9-16(15)19/h4,6-11H,3,5H2,1-2H3,(H,20,22)(H,21,23)

>  <InChI Key>
BYKXADYBFGJVQU-UHFFFAOYSA-N

