64312709
  -OEChem-04252408152D

 40 42  0     1  0  0  0  0  0999 V2000
    4.6660    2.8450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.8450    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.5321    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.1897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3242    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.4996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.8096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.6779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.0121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.5350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8010   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3560   -2.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9760   -3.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4401   -1.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8201   -0.6181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 29  1  0  0  0  0
  2  9  2  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  2  0  0  0  0
 13 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64312709

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
383

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAACAAADBzhmAYywIMAAgCIAiVSUACCAAAlAgAIiAEIbMgINjLAlZGEcQhmxgHI2YeYyOCOwAACAAASAACAAAQAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,5-dimethylphenyl)-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone

> <PUBCHEM_IUPAC_CAS_NAME>
(2,5-dimethylphenyl)-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2,5-dimethylphenyl)-(4-hydroxy-3,4-dihydro-2<I>H</I>-quinolin-1-yl)methanone

> <PUBCHEM_IUPAC_NAME>
(2,5-dimethylphenyl)-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2,5-dimethylphenyl)-(4-oxidanyl-3,4-dihydro-2H-quinolin-1-yl)methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2,5-dimethylphenyl)-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO2/c1-12-7-8-13(2)15(11-12)18(21)19-10-9-17(20)14-5-3-4-6-16(14)19/h3-8,11,17,20H,9-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
LPQQNOGBGOGTSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
281.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)C)C(=O)N2CCC(C3=CC=CC=C32)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)C)C(=O)N2CCC(C3=CC=CC=C32)O

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.141578849

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
5  1  3
10  13  8
11  14  8
12  15  8
12  16  8
13  14  8
15  18  8
16  17  8
17  19  8
18  19  8
7  10  8
7  8  8
8  11  8

$$$$