64311945
  -OEChem-05072417222D

 40 42  0     1  0  0  0  0  0999 V2000
    4.6660    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5950    0.0000 C   0  0  3  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    2.0950    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
    4.6660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    2.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.5603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.9873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    2.6776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441    0.5124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426    1.2027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1426   -1.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7441   -0.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    3.2496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.0596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9215   -1.7973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3200   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2030    3.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    2.4279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.7621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -2.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -4.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -3.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 33  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 11  2  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 15  2  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  1  0  0  0  0
 19 21  2  0  0  0  0
 19 38  1  0  0  0  0
 20 21  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
64311945

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
351

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACxQAAAHgAACAAADBzhmAYwwIMAAgCIAiVSUACCAAAhAgAIiAEIbIgINjLAkZGEcAhmxgHI2AeYyKCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-3-phenyl-propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-3-phenyl-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-hydroxy-3,4-dihydro-2<I>H</I>-quinolin-1-yl)-3-phenylpropan-1-one

> <PUBCHEM_IUPAC_NAME>
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-3-phenylpropan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-oxidanyl-3,4-dihydro-2H-quinolin-1-yl)-3-phenyl-propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(4-hydroxy-3,4-dihydro-2H-quinolin-1-yl)-3-phenyl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19NO2/c20-17-12-13-19(16-9-5-4-8-15(16)17)18(21)11-10-14-6-2-1-3-7-14/h1-9,17,20H,10-13H2

> <PUBCHEM_IUPAC_INCHIKEY>
UKYQGVMZQJNJSI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
281.141578849

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
281.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=CC=CC=C2C1O)C(=O)CCC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=CC=CC=C2C1O)C(=O)CCC3=CC=CC=C3

> <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
11  14  8
12  15  8
14  15  8
16  17  8
16  18  8
17  19  8
18  20  8
19  21  8
20  21  8
7  11  8
7  8  8
8  12  8

$$$$