54676537
  -OEChem-05132409452D

 41 43  0     1  0  0  0  0  0999 V2000
    4.6660   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.2500    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -1.7500    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    6.3981    0.2500    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    1.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7875    1.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    0.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8841    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6441    2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -2.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  1  0  0  0  0
  2 40  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  6  7  2  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 17  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 18  1  0  0  0  0
 13 21  2  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  2  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  2  0  0  0  0
 19 32  1  0  0  0  0
 20 22  1  0  0  0  0
 20 33  1  0  0  0  0
 21 25  1  0  0  0  0
 21 34  1  0  0  0  0
 23 35  1  0  0  0  0
 23 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 39  1  0  0  0  0
 26 41  1  0  0  0  0
M  CHG  2   5  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
54676537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
614

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAECAAADQyBmAAyzoAQRgCJAqTSSwCCCAAgIgAoiAEGbMoMJzKEsZuCeiDlwBEI+QeYzuCuiAAAAAAIAAAQAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxo-butyl]chromen-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-1-benzopyran-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one

> <PUBCHEM_IUPAC_NAME>
4-hydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]chromen-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[1-(4-nitrophenyl)-3-oxidanylidene-butyl]-4-oxidanyl-chromen-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-hydroxy-3-[3-keto-1-(4-nitrophenyl)butyl]coumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
VABCILAOYCMVPS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.5

> <PUBCHEM_EXACT_MASS>
353.08993720

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15NO6

> <PUBCHEM_MOLECULAR_WEIGHT>
353.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=CC=CC=C3OC2=O)O

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.08993720

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
9

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  18  8
11  15  8
11  16  8
12  13  8
13  18  8
13  21  8
15  19  8
16  20  8
18  24  8
19  22  8
20  22  8
21  25  8
24  26  8
25  26  8
8  10  3
9  12  8
9  14  8

$$$$