44142602
  -OEChem-05082413072D

 43 45  0     0  0  0  0  0  0999 V2000
   11.5942    0.2119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.0583    1.2668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6766   -1.3019    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2673    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2327    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2327    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
   12.4583    1.7568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.2535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263    1.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1904    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8550    2.2333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0580    2.2302    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9296    0.7837    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7266    0.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.3527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.5427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.5871    2.2400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7900    2.2369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5941    1.5789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.5773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 16  1  0  0  0  0
  2 18  1  0  0  0  0
  2 41  1  0  0  0  0
  3 16  2  0  0  0  0
  4  6  1  0  0  0  0
  5  6  2  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 12  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 14  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 21  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 25  2  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
44142602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAECAAADAyhmAIwyIAQRgCJAiTSSwCCCAAkIgAoiAEAbMoINjKAtZmCcQBkwAEI6YfYyOCOwAACQAAQAACAAASAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)vinyl]isochromen-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)ethenyl]-2-benzopyran-1-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-hydroxypropyl)-7-[(<I>E</I>)-2-(3-nitrophenyl)ethenyl]isochromen-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)ethenyl]isochromen-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
7-[(E)-2-(3-nitrophenyl)ethenyl]-3-(3-oxidanylpropyl)isochromen-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-hydroxypropyl)-7-[(E)-2-(3-nitrophenyl)vinyl]isocoumarin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17NO5/c22-10-2-5-18-13-16-9-8-15(12-19(16)20(23)26-18)7-6-14-3-1-4-17(11-14)21(24)25/h1,3-4,6-9,11-13,22H,2,5,10H2/b7-6+

> <PUBCHEM_IUPAC_INCHIKEY>
YBNGZJJWQJREJV-VOTSOKGWSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
351.11067264

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17NO5

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])C=CC2=CC3=C(C=C2)C=C(OC3=O)CCCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC(=C1)[N+](=O)[O-])/C=C/C2=CC3=C(C=C2)C=C(OC3=O)CCCO

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.11067264

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  16  8
1  9  8
10  13  8
10  16  8
13  14  8
14  17  8
15  17  8
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8
8  10  8
8  12  8
8  15  8
9  12  8

$$$$