24825437
  -OEChem-04262400242D

 66 69  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
24825437

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6AAAAAAAAAAAAAAAAAAAAAYIAAAAwYAAAAAAQAAABQAAAHAAQAAAADYiBGAAywILAAACAAiRCQACCAAAhAgAIiAAAZIgIICLAkZGEIAhgkADIyAcQgMAOgAAAQAASAAAAAACAACQAAAAACQAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,6<I>a</I><I>R</I>)-<I>N</I>-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6<I>a</I>-tetrahydro-1<I>H</I>-pentalen-3<I>a</I>-amine

> <PUBCHEM_IUPAC_NAME>
(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,6aR)-N-(2,3-dimethylphenyl)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(3aS,6aR)-5-hexyl-4-phenyl-2,3,6,6a-tetrahydro-1H-pentalen-3a-yl]-(2,3-dimethylphenyl)amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H37N/c1-4-5-6-8-16-24-20-25-17-12-19-28(25,27(24)23-14-9-7-10-15-23)29-26-18-11-13-21(2)22(26)3/h7,9-11,13-15,18,25,29H,4-6,8,12,16-17,19-20H2,1-3H3/t25-,28+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
SUVVTAUKFUDGSY-NAKRPHOHSA-N

> <PUBCHEM_XLOGP3_AA>
8

> <PUBCHEM_EXACT_MASS>
387.292600184

> <PUBCHEM_MOLECULAR_FORMULA>
C28H37N

> <PUBCHEM_MOLECULAR_WEIGHT>
387.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC1=C(C2(CCCC2C1)NC3=CC=CC(=C3C)C)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC1=C([C@@]2(CCC[C@@H]2C1)NC3=CC=CC(=C3C)C)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
12

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.292600184

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
2  1  5
11  14  8
11  15  8
12  17  8
12  18  8
14  19  8
15  20  8
17  22  8
18  24  8
19  25  8
20  25  8
22  26  8
24  26  8
3  30  5

$$$$