54680676
 OpenBabel05082101102D

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M  END
>  <PUBCHEM_COMPOUND_CID>
54680676

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
791

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4MAAAEAAAAAAAAAAAAAAAAAAAAAAwYMGDAAAAAADBVAAAGgBACAABrQSAmAAwDoAABgCIAiDSCAACCAAgIAQIiAEGCOgMJzKEMRqCeiClwBEIuxeIyPCOwgAAAAAYAACEAAQAADAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-4-hydroxy-chromen-2-one

>  <PUBCHEM_IUPAC_CAS_NAME>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxy-1-benzopyran-2-one

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one

>  <PUBCHEM_IUPAC_NAME>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxychromen-2-one

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[3-[4-(4-bromophenyl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-yl]-4-oxidanyl-chromen-2-one

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[3-[4-(4-bromophenyl)phenyl]tetralin-1-yl]-4-hydroxy-coumarin

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H23BrO3/c32-24-15-13-20(14-16-24)19-9-11-21(12-10-19)23-17-22-5-1-2-6-25(22)27(18-23)29-30(33)26-7-3-4-8-28(26)35-31(29)34/h1-16,23,27,33H,17-18H2

>  <PUBCHEM_IUPAC_INCHIKEY>
VEUZZDOCACZPRY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
7.6

>  <PUBCHEM_EXACT_MASS>
522.08306

>  <PUBCHEM_MOLECULAR_FORMULA>
C31H23BrO3

>  <PUBCHEM_MOLECULAR_WEIGHT>
523.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1C(CC2=CC=CC=C2C1C3=C(C4=CC=CC=C4OC3=O)O)C5=CC=C(C=C5)C6=CC=C(C=C6)Br

>  <PUBCHEM_CACTVS_TPSA>
46.5

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
522.08306

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
35

>  <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>
10  14  8
11  16  8
11  17  8
12  15  8
12  18  8
13  19  8
14  20  8
15  21  8
16  22  8
17  23  8
19  20  8
2  18  8
2  25  8
21  25  8
21  26  8
22  24  8
23  24  8
25  28  8
26  29  8
27  31  8
27  32  8
28  30  8
29  30  8
31  33  8
32  34  8
33  35  8
34  35  8
5  11  3
6  12  3
9  10  8
9  13  8

$$$$
