449459
  -OEChem-04262414362D

 58 60  0     0  0  0  0  0  0999 V2000
    5.4641   -1.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.1900    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087    3.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101    4.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    4.7269    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    3.6531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -3.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.7274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -2.4177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -2.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.8469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 26  1  0  0  0  0
  2 58  1  0  0  0  0
  3 20  1  0  0  0  0
  3 28  1  0  0  0  0
  3 29  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 14  2  0  0  0  0
  8 15  1  0  0  0  0
  9 18  2  0  0  0  0
  9 19  1  0  0  0  0
 10 16  1  0  0  0  0
 10 32  1  0  0  0  0
 11 17  2  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 22  1  0  0  0  0
 14 37  1  0  0  0  0
 15 23  2  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 24  1  0  0  0  0
 18 41  1  0  0  0  0
 19 25  2  0  0  0  0
 19 42  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 26  2  0  0  0  0
 22 47  1  0  0  0  0
 23 26  1  0  0  0  0
 23 48  1  0  0  0  0
 24 27  2  0  0  0  0
 24 49  1  0  0  0  0
 25 27  1  0  0  0  0
 25 50  1  0  0  0  0
 27 51  1  0  0  0  0
 28 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
449459

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6MAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAACAAADAThmAYyBoMABgCAAiBCAAACCAAgIAAIiAAOCIgOJiKGMRqDeCCkwBEYuAeAwOAOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[(<I>Z</I>)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

> <PUBCHEM_IUPAC_NAME>
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenyl-but-1-enyl]phenol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29NO2/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(28)15-11-21)22-12-16-24(17-13-22)29-19-18-27(2)3/h5-17,28H,4,18-19H2,1-3H3/b26-25-

> <PUBCHEM_IUPAC_INCHIKEY>
TXUZVZSFRXZGTL-QPLCGJKRSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
387.219829168

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29NO2

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=C(C1=CC=C(C=C1)O)C2=CC=C(C=C2)OCCN(C)C)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC/C(=C(\C1=CC=C(C=C1)O)/C2=CC=C(C=C2)OCCN(C)C)/C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
32.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.219829168

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  16  8
11  17  8
13  16  8
13  17  8
14  22  8
15  23  8
18  24  8
19  25  8
22  26  8
23  26  8
24  27  8
25  27  8
6  10  8
6  11  8
8  14  8
8  15  8
9  18  8
9  19  8

$$$$