70660448
  -OEChem-05132419412D

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    9.1279   -1.5983    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.5199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.1306   -0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.0732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.6540   -0.5157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -1.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.9924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.0614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6689    2.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 47  1  0  0  0  0
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  3  5  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
70660448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
579

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAAAAAAAAAAAAAAAAAAQAAAAAwYIAAAAAAAEABQAAAGgAACAAADQCAmAAyCIAAAgCIAiDSCAACAAAkAAAIiAEACMgIJjKAFRCAcQAkwAEImYeIyPCOgAACAAAAAAAAAAQAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1<I>H</I>-inden-1-yl)benzoic acid

> <PUBCHEM_IUPAC_NAME>
3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(5-methyl-2-phenyl-4,5,6,7-tetrahydro-1H-inden-1-yl)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H22O2/c1-15-10-11-20-19(12-15)14-21(16-6-3-2-4-7-16)22(20)17-8-5-9-18(13-17)23(24)25/h2-9,13-15,22H,10-12H2,1H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
UCSUTOGVMGIOSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
330.161979940

> <PUBCHEM_MOLECULAR_FORMULA>
C23H22O2

> <PUBCHEM_MOLECULAR_WEIGHT>
330.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2=C(C1)C=C(C2C3=CC(=CC=C3)C(=O)O)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCC2=C(C1)C=C(C2C3=CC(=CC=C3)C(=O)O)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
330.161979940

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  15  8
12  16  8
14  17  8
14  18  8
15  19  8
16  20  8
17  22  8
18  23  8
19  21  8
20  21  8
22  24  8
23  24  8
4  13  3
5  12  3

$$$$