2402478
  -OEChem-04262406562D

 46 47  0     0  0  0  0  0  0999 V2000
    4.5981   -6.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    7.1962    6.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    4.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 17  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 16  2  0  0  0  0
  5 22  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  8 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 20  1  0  0  0  0
  9 27  1  0  0  0  0
 10 30  3  0  0  0  0
 11 18  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 19  2  0  0  0  0
 13 21  2  0  0  0  0
 13 22  1  0  0  0  0
 14 15  1  0  0  0  0
 15 23  2  0  0  0  0
 15 24  1  0  0  0  0
 16 17  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 30  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 25  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 21 41  1  0  0  0  0
 23 27  1  0  0  0  0
 23 42  1  0  0  0  0
 24 28  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  2  0  0  0  0
 25 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
 28 46  1  0  0  0  0
M  CHG  2   6  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2402478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
715

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIEAAAADA7hmCYyyIMQRACZBqXSWwKCAAAkBwAoiAFIbsoKpjKBt52HMQBkxgGY6YefyPCOhAAAQAAQABAIAACAACAAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[2-cyanoethyl(methyl)amino]-2-oxo-ethyl] 2-(4-chloro-3-nitro-benzoyl)benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(4-chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

> <PUBCHEM_IUPAC_NAME>
[2-[2-cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[2-cyanoethyl(methyl)amino]-2-oxidanylidene-ethyl] 2-(4-chloranyl-3-nitro-phenyl)carbonylbenzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-chloro-3-nitro-benzoyl)benzoic acid [2-[2-cyanoethyl(methyl)amino]-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16ClN3O6/c1-23(10-4-9-22)18(25)12-30-20(27)15-6-3-2-5-14(15)19(26)13-7-8-16(21)17(11-13)24(28)29/h2-3,5-8,11H,4,10,12H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
IQSBUWYUWOOKLJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
429.0727629

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16ClN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
429.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCC#N)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCC#N)C(=O)COC(=O)C1=CC=CC=C1C(=O)C2=CC(=C(C=C2)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.0727629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
12  13  8
12  19  8
13  21  8
15  23  8
15  24  8
19  25  8
21  26  8
23  27  8
24  28  8
25  26  8
27  29  8
28  29  8

$$$$