
 VU0119498

 29 31  0  0  0  0  0  0  0  0999 V2000
    1.6867    2.5282   -0.2065 C   0  0  0  0  0
    2.2914    1.2584   -0.1374 C   0  0  0  0  0
    1.5195    0.0888   -0.0995 C   0  0  0  0  0
    0.1432    0.2167   -0.1278 C   0  0  0  0  0
   -0.4375    1.4831   -0.1962 C   0  0  0  0  0
    0.2968    2.6520   -0.2382 C   0  0  0  0  0
   -1.8884    1.3000   -0.2255 C   0  0  0  0  0
   -2.7320    2.1639   -0.2944 O   0  0  0  0  0
   -2.1115   -0.2319   -0.1658 C   0  0  0  0  0
   -3.1921   -0.7822   -0.1757 O   0  0  0  0  0
   -0.8412   -0.7865   -0.1131 N   0  0  0  0  0
   -0.5975   -2.2065   -0.0295 C   0  0  0  0  0
   -0.5345   -2.7041    1.3965 C   0  0  0  0  0
    0.6966   -2.8988    2.0398 C   0  0  0  0  0
    0.7446   -3.3552    3.3596 C   0  0  0  0  0
   -0.4392   -3.6206    4.0440 C   0  0  0  0  0
   -1.6706   -3.4295    3.4231 C   0  0  0  0  0
   -1.7174   -2.9689    2.1052 C   0  0  0  0  0
   -0.3718   -4.2461    5.8264 Br  0  0  0  0  0
    2.3107    3.4196   -0.2385 H   0  0  0  0  0
    3.3778    1.1864   -0.1155 H   0  0  0  0  0
    2.0108   -0.8756   -0.0557 H   0  0  0  0  0
   -0.1873    3.6209   -0.2963 H   0  0  0  0  0
    0.3196   -2.4598   -0.5736 H   0  0  0  0  0
   -1.4097   -2.7320   -0.5481 H   0  0  0  0  0
    1.6310   -2.7037    1.5202 H   0  0  0  0  0
    1.7072   -3.5018    3.8426 H   0  0  0  0  0
   -2.5980   -3.6338    3.9519 H   0  0  0  0  0
   -2.6876   -2.8195    1.6316 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 20  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3  4  2  0  0  0
  3 22  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  6 23  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 12 25  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 26  1  0  0  0
 15 16  2  0  0  0
 15 27  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 28  1  0  0  0
 18 29  1  0  0  0
M  END

>  <Chemical Name>
VU0119498

>  <PubChem CID>
3008304

>  <Formula>
C15H10BrNO2

>  <Molecular Weight>
316.154000

>  <IUPAC Name>
1-[(4-bromophenyl)methyl]indole-2,3-dione

>  <XlogP>
2.800

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC=C(C=C3)Br

>  <Isomeric SMILES>
C1=CC=C2C(=C1)C(=O)C(=O)N2CC3=CC=C(C=C3)Br

>  <InChI Std. ID>
InChI=1S/C15H10BrNO2/c16-11-7-5-10(6-8-11)9-17-13-4-2-1-3-12(13)14(18)15(17)19/h1-8H,9H2

>  <InChI Key>
DELLOEULSHGYCG-UHFFFAOYSA-N

