70618839
  -OEChem-04242417092D

 41 41  0     0  0  0  0  0  0999 V2000
    2.2690    8.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    3.9750    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.7331    5.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8360    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    6.9750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    4.9750    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    4.4340    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    6.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2690    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    5.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0010    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5369    6.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    8.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    9.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7331    9.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5680    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7020    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5380    6.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7320    5.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1350    4.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4030    7.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671    7.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4641    9.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2269    7.0119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    6.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469    5.9380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    8.1649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8671   10.5949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2700    9.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9666    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1695    1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9710    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4340    0.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2990    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  2  0  0  0  0
  4 24  1  0  0  0  0
  4 41  1  0  0  0  0
  5 24  2  0  0  0  0
  6 10  1  0  0  0  0
  6 19  1  0  0  0  0
  6 28  1  0  0  0  0
  7 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 39  1  0  0  0  0
  8 40  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 11 25  1  0  0  0  0
 12 15  1  0  0  0  0
 13 16  2  0  0  0  0
 13 26  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 20  1  0  0  0  0
 17 29  1  0  0  0  0
 18 21  2  0  0  0  0
 18 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 22  2  0  0  0  0
 20 34  1  0  0  0  0
 21 22  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  CHG  2   2  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
70618839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAUCAAADAzBmAQyyILQQgCJAqTSSwCCAAAlAgAoiIGIZMoKIDrAlZGEIYhgkABIyccciMCOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-aminoacetic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_CAS_NAME>
2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone

> <PUBCHEM_IUPAC_NAME>
2-aminoacetic acid;[2-(methylamino)-5-nitrophenyl]-phenylmethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-azanylethanoic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-aminoacetic acid;[2-(methylamino)-5-nitro-phenyl]-phenyl-methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H12N2O3.C2H5NO2/c1-15-13-8-7-11(16(18)19)9-12(13)14(17)10-5-3-2-4-6-10;3-1-2(4)5/h2-9,15H,1H3;1,3H2,(H,4,5)

> <PUBCHEM_IUPAC_INCHIKEY>
ULAPEJBHXDZXEU-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
331.11682065

> <PUBCHEM_MOLECULAR_FORMULA>
C16H17N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
331.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2.C(C(=O)O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC1=C(C=C(C=C1)[N+](=O)[O-])C(=O)C2=CC=CC=C2.C(C(=O)O)N

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
331.11682065

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  8
11  14  8
13  16  8
14  16  8
15  17  8
15  18  8
17  20  8
18  21  8
20  22  8
21  22  8
9  10  8
9  11  8

$$$$