2377621
  -OEChem-05181313402D

 46 47  0     0  0  0  0  0  0999 V2000
    2.0000   -1.9330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9330    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.9330    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.9282    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    4.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    3.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1042    4.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8913    2.8910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7382    2.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651    3.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651    5.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1182    5.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8913    4.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    4.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4842    5.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    0.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 19  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 41  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 28  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 37  1  0  0  0  0
 15 17  2  0  0  0  0
 15 38  1  0  0  0  0
 16 18  2  0  0  0  0
 16 39  1  0  0  0  0
 17 18  1  0  0  0  0
 17 40  1  0  0  0  0
 19 20  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 26 27  2  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2377621

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
549

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAEAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgIUAAAADgqhmCIyyILQRACJAiXSWwKCAAAlBwAoiAFAbsoKJjLBt52HMQhk1AHY7Ye8yOCPiABAQAABAAAQAICAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(4-tert-butylanilino)-2-oxo-ethyl] 2-chloro-5-nitro-benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
2-chloro-5-nitrobenzoic acid [2-(4-tert-butylanilino)-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-(4-tert-butylanilino)-2-oxoethyl] 2-chloro-5-nitrobenzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(4-tert-butylphenyl)amino]-2-oxidanylidene-ethyl] 2-chloranyl-5-nitro-benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-chloro-5-nitro-benzoic acid [2-(4-tert-butylanilino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19ClN2O5/c1-19(2,3)12-4-6-13(7-5-12)21-17(23)11-27-18(24)15-10-14(22(25)26)8-9-16(15)20/h4-10H,11H2,1-3H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
ZVCXLAJLNPJDIW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
390.098249

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19ClN2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
390.81756

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=CC=C(C=C1)NC(=O)COC(=O)C2=C(C=CC(=C2)[N+](=O)[O-])Cl

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
390.098249

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  15  8
14  16  8
15  17  8
16  18  8
17  18  8
21  23  8
21  25  8
23  24  8
24  26  8
25  27  8
26  27  8

$$$$