108814504
  -OEChem-06192423252D

 31 32  0     0  0  0  0  0  0999 V2000
    7.9244    0.4582    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    3.3098    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.2136    1.6149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7204    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    2.3592    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.1110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.1605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.0458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.9157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.2025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.0731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -0.5739    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.0416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -1.9157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    1.4578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.7257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.7727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.2404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2  6  1  0  0  0  0
  3  6  2  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 24  1  0  0  0  0
  5 11  1  0  0  0  0
  5 17  1  0  0  0  0
  5 27  1  0  0  0  0
  6 18  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  2  0  0  0  0
  8 11  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
 10 14  2  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 25  1  0  0  0  0
 14 16  1  0  0  0  0
 14 26  1  0  0  0  0
 15 16  2  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
M  CHG  2   2  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
108814504

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
316

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAUAAAADAjBngQ8wPLZ0ACpAzV3VwCCgCAxAiAo2aC4ZJgIYOLAkZGUIAhglgDIyAcQgMAOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(1H-indol-3-yl)ethyl]-2-nitro-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(1H-indol-3-yl)ethyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(1<I>H</I>-indol-3-yl)ethyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(1H-indol-3-yl)ethyl]-2-nitroacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(1H-indol-3-yl)ethyl]-2-nitro-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(1H-indol-3-yl)ethyl]-2-nitro-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C12H13N3O3/c16-12(8-15(17)18)13-6-5-9-7-14-11-4-2-1-3-10(9)11/h1-4,7,14H,5-6,8H2,(H,13,16)

> <PUBCHEM_IUPAC_INCHIKEY>
DWQYWZWSBXKRMG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.8

> <PUBCHEM_EXACT_MASS>
247.09569129

> <PUBCHEM_MOLECULAR_FORMULA>
C12H13N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
247.25

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C(=CN2)CCNC(=O)C[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
90.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
247.09569129

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
13  15  8
14  16  8
15  16  8
4  10  8
4  12  8
7  12  8
7  9  8
9  10  8
9  13  8

$$$$
