11582267
  -OEChem-05132419342D

 44 48  0     0  0  0  0  0  0999 V2000
    2.3660    2.2917    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6577    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    4.0237    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4121   -1.3908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0743    4.2270    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2493   -4.5390    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.1577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3423    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4201   -0.3491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2122   -1.3838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3142   -1.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1801    2.6992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9722    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1641   -1.9044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0781    3.2270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3058   -2.9965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9802    2.7061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1809   -2.9893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.6577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2454   -3.5390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    0.2361    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8085   -0.4505    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.1523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6396    3.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5055    1.3484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6950   -1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.9677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7677   -3.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5183    3.0141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7213   -3.2931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6100    4.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 13  1  0  0  0  0
  4 16  1  0  0  0  0
  5 22  1  0  0  0  0
  5 44  1  0  0  0  0
  6 29  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  7 33  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 15  1  0  0  0  0
 10 14  2  0  0  0  0
 11 12  2  0  0  0  0
 11 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 24  2  0  0  0  0
 18 35  1  0  0  0  0
 19 25  2  0  0  0  0
 19 36  1  0  0  0  0
 20 26  1  0  0  0  0
 20 37  1  0  0  0  0
 21 27  2  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 23 29  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 29  1  0  0  0  0
 25 41  1  0  0  0  0
 26 28  2  0  0  0  0
 26 42  1  0  0  0  0
 27 28  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11582267

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
875

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6MYAAAAAAAAAAAAAAAAAAAAAAAAAwYIECAAAAAACBQAAAHwAQCAAADAyhmBIwxoLABgCIAqRSQACCCAAhIgAIiAAGbMgIJiLCsZOGcAhm0BHI+YewwPAOQEABAAACAACAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-hydroxy-7-[4-(trifluoromethyl)phenyl]-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-hydroxy-7-[4-(trifluoromethyl)phenyl]-6,12-dihydro[1]benzopyrano[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-hydroxy-7-[4-(trifluoromethyl)phenyl]-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_NAME>
9-hydroxy-7-[4-(trifluoromethyl)phenyl]-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-oxidanyl-7-[4-(trifluoromethyl)phenyl]-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-hydroxy-7-[4-(trifluoromethyl)phenyl]-6,12-dihydrochromeno[4,3-b]quinolin-3-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H14F3NO3/c24-23(25,26)13-3-1-12(2-4-13)21-17-9-14(28)6-8-19(17)27-22-16-7-5-15(29)10-20(16)30-11-18(21)22/h1-10,27-28H,11H2

> <PUBCHEM_IUPAC_INCHIKEY>
UBLZYGKKNLHLQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
409.09257779

> <PUBCHEM_MOLECULAR_FORMULA>
C23H14F3NO3

> <PUBCHEM_MOLECULAR_WEIGHT>
409.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(C3=C(C=CC(=C3)O)NC2=C4C=CC(=O)C=C4O1)C5=CC=C(C=C5)C(F)(F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(C3=C(C=CC(=C3)O)NC2=C4C=CC(=O)C=C4O1)C5=CC=C(C=C5)C(F)(F)F

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
409.09257779

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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  12  8
11  17  8
12  18  8
15  20  8
15  21  8
17  22  8
18  24  8
20  26  8
21  27  8
22  24  8
26  28  8
27  28  8

$$$$