54718632
  -OEChem-04232421382D

 39 41  0     0  0  0  0  0  0999 V2000
    4.6660    2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.4050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996    2.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8781   -1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2766   -1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.2379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7272   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331    1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5331   -0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3369   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 34  1  0  0  0  0
  2  9  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  2  0  0  0  0
  6  8  1  0  0  0  0
  6 13  2  0  0  0  0
  7 11  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
 10 18  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  2  0  0  0  0
 17 32  1  0  0  0  0
 18 22  2  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54718632

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
462

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgAACAAADAzBmAQwwIMAAgCIAiVSUACCAAAhIgAIiAEIbMgIJjLAkZGEcAhmxgHI2QeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-allyl-3-benzyl-4-hydroxy-quinolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-hydroxy-3-(phenylmethyl)-1-prop-2-enyl-2-quinolinone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-benzyl-4-hydroxy-1-prop-2-enylquinolin-2-one

> <PUBCHEM_IUPAC_NAME>
3-benzyl-4-hydroxy-1-prop-2-enylquinolin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-oxidanyl-3-(phenylmethyl)-1-prop-2-enyl-quinolin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-allyl-3-benzyl-4-hydroxy-carbostyril

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NO2/c1-2-12-20-17-11-7-6-10-15(17)18(21)16(19(20)22)13-14-8-4-3-5-9-14/h2-11,21H,1,12-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
FLTYATNHGBYUCC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
291.125928785

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
291.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCN1C2=CC=CC=C2C(=C(C1=O)CC3=CC=CC=C3)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
291.125928785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
11  16  8
11  17  8
12  14  8
13  15  8
14  15  8
16  19  8
17  20  8
19  21  8
20  21  8
3  5  8
3  9  8
4  8  8
4  9  8
5  12  8
5  6  8
6  13  8
6  8  8

$$$$