136090
-OEChem-01111309252D
16 20 0 0 0 0 0 0 0999 V2000
2.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 -0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.0000 0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 -0.3000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4000 0.7000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.5616 -1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1.4272 0.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.2373 -1.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.6373 -0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.7627 0.8728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
2.1627 1.2728 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.9728 -0.5373 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
3.8384 1.1384 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 3 1 0 0 0 0
1 4 1 0 0 0 0
1 9 1 0 0 0 0
2 5 1 0 0 0 0
2 6 1 0 0 0 0
2 10 1 0 0 0 0
3 5 1 0 0 0 0
3 7 1 0 0 0 0
3 11 1 0 0 0 0
4 6 1 0 0 0 0
4 7 1 0 0 0 0
4 12 1 0 0 0 0
5 8 1 0 0 0 0
5 13 1 0 0 0 0
6 8 1 0 0 0 0
6 14 1 0 0 0 0
7 8 1 0 0 0 0
7 15 1 0 0 0 0
8 16 1 0 0 0 0
M END
> <PUBCHEM_COMPOUND_CID>
136090
> <PUBCHEM_COMPOUND_CANONICALIZED>
1
> <PUBCHEM_CACTVS_COMPLEXITY>
110
> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
0
> <PUBCHEM_CACTVS_HBOND_DONOR>
0
> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0
> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBwAAAAAAAAAAAAAAAAAABgwAAAAAAAAAAAAAAAAAAAAAAAGAAAAAAADQCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAAAAAAAAAAAEAgIAOgAAAAAAAAACAAAAAACAAAAAAAAAAAA==
> <PUBCHEM_IUPAC_OPENEYE_NAME>
cubane
> <PUBCHEM_IUPAC_CAS_NAME>
cubane
> <PUBCHEM_IUPAC_NAME>
cubane
> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
cubane
> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
cubane
> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C8H8/c1-2-5-3(1)7-4(1)6(2)8(5)7/h1-8H
> <PUBCHEM_IUPAC_INCHIKEY>
TXWRERCHRDBNLG-UHFFFAOYSA-N
> <PUBCHEM_XLOGP3_AA>
1.2
> <PUBCHEM_EXACT_MASS>
104.0626
> <PUBCHEM_MOLECULAR_FORMULA>
C8H8
> <PUBCHEM_MOLECULAR_WEIGHT>
104.14912
> <PUBCHEM_OPENEYE_CAN_SMILES>
C12C3C4C1C5C2C3C45
> <PUBCHEM_OPENEYE_ISO_SMILES>
C12C3C4C1C5C2C3C45
> <PUBCHEM_CACTVS_TPSA>
0
> <PUBCHEM_MONOISOTOPIC_WEIGHT>
104.0626
> <PUBCHEM_TOTAL_CHARGE>
0
> <PUBCHEM_HEAVY_ATOM_COUNT>
8
> <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
$$$$