54698972
  -OEChem-04252408332D

 40 43  0     0  0  0  0  0  0999 V2000
    6.6498    2.4726    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.3923   -1.3974    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321    0.9610    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0274    0.3347    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5274    1.8736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183    1.2858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274    0.3347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9396    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1151    2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029    1.5180    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -0.4500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -0.2413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -0.9870    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3780   -0.7829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -1.9369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0443   -1.5286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7527   -2.6826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7316   -2.4784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4412    3.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5752    3.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4380    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6167    2.3182    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4796    3.1842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6136    3.0470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    2.1099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -1.0374    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940    0.8806    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -0.7036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2214    1.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -0.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -2.0634    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6512   -1.4020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5588   -3.2715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1447   -2.9408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3 16  1  0  0  0  0
  3 35  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 13  2  0  0  0  0
  8 14  2  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 16  1  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 14 18  1  0  0  0  0
 14 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 23  2  0  0  0  0
 21 37  1  0  0  0  0
 22 24  2  0  0  0  0
 22 38  1  0  0  0  0
 23 24  1  0  0  0  0
 23 39  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54698972

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
628

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAEAAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAFgBQAAAHgIACAAADg6BmAAywIMAAgCIAiVSUACCAAAhIgAIiAEAZcgIJDLAlZGEMAhghADI2QcYiMCPgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
9-chloro-8-hydroxy-10,10-dimethyl-7-phenyl-pyrido[1,2-a]indol-6-one

> <PUBCHEM_IUPAC_CAS_NAME>
9-chloro-8-hydroxy-10,10-dimethyl-7-phenyl-6-pyrido[1,2-a]indolone

> <PUBCHEM_IUPAC_NAME_MARKUP>
9-chloro-8-hydroxy-10,10-dimethyl-7-phenylpyrido[1,2-a]indol-6-one

> <PUBCHEM_IUPAC_NAME>
9-chloro-8-hydroxy-10,10-dimethyl-7-phenylpyrido[1,2-a]indol-6-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
9-chloranyl-10,10-dimethyl-8-oxidanyl-7-phenyl-pyrido[1,2-a]indol-6-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
9-chloro-8-hydroxy-10,10-dimethyl-7-phenyl-pyrid[1,2-a]indol-6-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H16ClNO2/c1-20(2)13-10-6-7-11-14(13)22-18(20)16(21)17(23)15(19(22)24)12-8-4-3-5-9-12/h3-11,23H,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
WEHZBMUFEKCORL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
337.0869564

> <PUBCHEM_MOLECULAR_FORMULA>
C20H16ClNO2

> <PUBCHEM_MOLECULAR_WEIGHT>
337.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(C2=CC=CC=C2N3C1=C(C(=C(C3=O)C4=CC=CC=C4)O)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1(C2=CC=CC=C2N3C1=C(C(=C(C3=O)C4=CC=CC=C4)O)Cl)C

> <PUBCHEM_CACTVS_TPSA>
40.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
337.0869564

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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
12  15  8
13  17  8
14  18  8
15  16  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
4  12  8
4  6  8
6  11  8
7  13  8
7  8  8
8  14  8

$$$$