
 AC1NY53V

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.1211   -0.6517   -6.7839 C   0  0  0  0  0
    5.9025   -2.0019   -6.5251 C   0  0  0  0  0
    5.5685   -2.4205   -5.2341 C   0  0  0  0  0
    5.4458   -1.4950   -4.1886 C   0  0  0  0  0
    5.6716   -0.1437   -4.4599 C   0  0  0  0  0
    6.0076    0.2753   -5.7520 C   0  0  0  0  0
    5.0860   -2.0019   -2.9197 N   0  0  0  0  0
    4.8992   -1.2902   -1.7480 C   0  0  0  0  0
    5.0205   -0.0708   -1.6260 O   0  0  0  0  0
    4.4036   -2.0965   -0.5586 C   0  0  0  0  0
    4.9547   -3.4412   -0.4571 N   0  0  0  0  0
    6.1440   -3.7400    0.1613 C   0  0  0  0  0
    6.3267   -5.1040    0.0965 C   0  0  0  0  0
    5.2079   -5.6561   -0.6000 C   0  0  0  0  0
    4.8275   -6.9641   -0.9719 C   0  0  0  0  0
    3.6200   -7.1724   -1.6459 C   0  0  0  0  0
    2.7885   -6.1013   -1.9525 C   0  0  0  0  0
    3.1380   -4.7959   -1.5977 C   0  0  0  0  0
    4.3532   -4.5949   -0.9209 C   0  0  0  0  0
    7.4361   -5.8279    0.6336 C   0  0  0  0  0
    8.2579   -5.3673    1.5863 C   0  0  0  0  0
    9.3315   -6.1953    2.0763 N   0  0  0  0  0
    9.5151   -7.3078    1.5663 O   0  0  0  0  0
   10.0043   -5.7122    2.9942 O   0  0  0  0  0
    6.3796   -0.3214   -7.7869 H   0  0  0  0  0
    5.9910   -2.7297   -7.3273 H   0  0  0  0  0
    5.4026   -3.4816   -5.0618 H   0  0  0  0  0
    5.5945    0.6172   -3.6902 H   0  0  0  0  0
    6.1786    1.3312   -5.9468 H   0  0  0  0  0
    4.9700   -3.0085   -2.8819 H   0  0  0  0  0
    3.3124   -2.1609   -0.5936 H   0  0  0  0  0
    4.6814   -1.5722    0.3627 H   0  0  0  0  0
    6.7527   -2.9523    0.5884 H   0  0  0  0  0
    5.4605   -7.8138   -0.7314 H   0  0  0  0  0
    3.3277   -8.1823   -1.9249 H   0  0  0  0  0
    1.8486   -6.2827   -2.4705 H   0  0  0  0  0
    2.4718   -3.9734   -1.8403 H   0  0  0  0  0
    7.5827   -6.8323    0.2375 H   0  0  0  0  0
    8.2263   -4.4158    2.0924 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  8  1  0  0  0
  7 30  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 10 32  1  0  0  0
 11 19  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 20  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 20 21  2  0  0  0
 20 38  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
M  CHG  2  22   1  24  -1
M  END

>  <Chemical Name>
AC1NY53V

>  <PubChem CID>
5765586

>  <Formula>
C18H15N3O3

>  <Molecular Weight>
321.336000

>  <IUPAC Name>
2-[3-[(Z)-2-nitroethenyl]indol-1-yl]-N-phenylacetamide

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)C=C[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC(=O)CN2C=C(C3=CC=CC=C32)/C=C\[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C18H15N3O3/c22-18(19-15-6-2-1-3-7-15)13-20-12-14(10-11-21(23)24)16-8-4-5-9-17(16)20/h1-12H,13H2,(H,19,22)/b11-10-

>  <InChI Key>
ADXBIMIKLYJREK-KHPPLWFESA-N

