51378920
  -OEChem-05072414032D

 50 52  0     0  0  0  0  0  0999 V2000
    5.0366   -1.2436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9796    0.8442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -6.3442    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3262    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    4.8442    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7117    0.8442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945   -5.4307    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.7117    5.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7117    4.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    3.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    6.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2117    5.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    3.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    1.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5777    2.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457    0.3442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8457   -0.6558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3457   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7579   -3.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6547   -1.2436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3457   -2.1946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -2.8991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -3.9172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756   -3.7081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768   -4.7262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -4.6217    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0917    4.8442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3223    5.7366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9237    6.4268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6040    4.2336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2943    4.6322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1557    6.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    6.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5357    5.8073    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7486    5.4002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5217    6.2472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6748    6.0202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    3.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146    3.6542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3087    2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1146    2.0342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2486    0.5342    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2443   -1.0520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7101   -2.6962    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5112   -2.3327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7812   -3.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5590   -3.6433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8290   -5.2926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 29  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 44  1  0  0  0  0
  7 28  1  0  0  0  0
  8 11  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 12  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 14 17  2  0  0  0  0
 14 41  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  2  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 26  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
M  CHG  3   3  -1   5   1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
51378920

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgAUAAAADAzBmAQyxIPQRECJAqVSUwKCCAAlIgAoiIHObMoOJjLEtb+HOSjk1BHY6YeY3/P+CACAAAAAAAAQAQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
diethyl-[4-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]phenyl]ammonium

> <PUBCHEM_IUPAC_CAS_NAME>
diethyl-[4-[[[5-(4-nitrophenyl)-2-furanyl]-oxomethyl]amino]phenyl]ammonium

> <PUBCHEM_IUPAC_NAME_MARKUP>
diethyl-[4-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]phenyl]azanium

> <PUBCHEM_IUPAC_NAME>
diethyl-[4-[[5-(4-nitrophenyl)furan-2-carbonyl]amino]phenyl]azanium

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
diethyl-[4-[[5-(4-nitrophenyl)furan-2-yl]carbonylamino]phenyl]azanium

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
diethyl-[4-[[5-(4-nitrophenyl)-2-furoyl]amino]phenyl]ammonium

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H21N3O4/c1-3-23(4-2)17-11-7-16(8-12-17)22-21(25)20-14-13-19(28-20)15-5-9-18(10-6-15)24(26)27/h5-14H,3-4H2,1-2H3,(H,22,25)/p+1

> <PUBCHEM_IUPAC_INCHIKEY>
NDCCVQWTMYBYRK-UHFFFAOYSA-O

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
380.16103119

> <PUBCHEM_MOLECULAR_FORMULA>
C21H22N3O4+

> <PUBCHEM_MOLECULAR_WEIGHT>
380.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC[NH+](CC)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC[NH+](CC)C1=CC=C(C=C1)NC(=O)C2=CC=C(O2)C3=CC=C(C=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
92.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.16103119

> <PUBCHEM_TOTAL_CHARGE>
1

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
1  19  8
1  20  8
10  13  8
10  14  8
13  16  8
14  17  8
15  16  8
15  17  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$