1234
 Wcorina  10100417213D 1   1.00000     0.00000 
CORINA evaluation license 3.40 0067  02.08.2006
 75 76  0     1  0  0  0  0  0999 V2000
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    3.0742   -8.5082   11.0794 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3904    1.9373   -1.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
1234

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
639

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAAAAAADwTBmAYyBoMABACQBiBCAAACCAAgIAAIiAAOiIgNpyKEsRuEMCIlwBWKqA+Q8P4PoAABCAAAQABAAAIQAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(3,4-dimethoxyphenyl)ethyl-methyl-amino]-2-propan-2-yl-2-(3,4,5-trimethoxyphenyl)pentanenitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[homoveratryl(methyl)amino]-2-isopropyl-2-(3,4,5-trimethoxyphenyl)valeronitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N2O5/c1-20(2)28(19-29,22-17-25(33-6)27(35-8)26(18-22)34-7)13-9-14-30(3)15-12-21-10-11-23(31-4)24(16-21)32-5/h10-11,16-18,20H,9,12-15H2,1-8H3

> <PUBCHEM_IUPAC_INCHIKEY>
XQLWNAFCTODIRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.8

> <PUBCHEM_EXACT_MASS>
484.293722

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
484.6276

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(CCCN(C)CCC1=CC(=C(C=C1)OC)OC)(C#N)C2=CC(=C(C(=C2)OC)OC)OC

> <PUBCHEM_CACTVS_TPSA>
73.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
484.293722

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  17  8
12  18  8
17  21  8
18  20  8
20  23  8
21  23  8
25  26  8
25  27  8
26  30  8
27  32  8
30  33  8
32  33  8
8  10  3

$$$$