68050
  -OEChem-05132406262D

 60 62  0     0  0  0  0  0  0999 V2000
    2.3100    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3100    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5000    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130   -4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860   -3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7540    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9070    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4860    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7130    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3469    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1200    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2731    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 36  1  0  0  0  0
  2 15  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 16  1  0  0  0  0
  3 26  1  0  0  0  0
  3 27  1  0  0  0  0
  4 17  1  0  0  0  0
  4 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 13  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 18  1  0  0  0  0
  9 30  1  0  0  0  0
 10 19  1  0  0  0  0
 10 31  1  0  0  0  0
 11 20  1  0  0  0  0
 11 32  1  0  0  0  0
 12 21  2  0  0  0  0
 12 33  1  0  0  0  0
 13 22  2  0  0  0  0
 13 34  1  0  0  0  0
 14 23  2  0  0  0  0
 14 35  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 19  2  0  0  0  0
 16 22  1  0  0  0  0
 17 20  2  0  0  0  0
 17 23  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68050

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
413

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAACAAADEyBmAQywIMAAgCAAiRCQACCAAAhAgAIiAAIbIgIJiLAkZGEcAhkwAFI2AeQ0OMOiAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
tris[4-(dimethylamino)phenyl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
tris[4-(dimethylamino)phenyl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
tris[4-(dimethylamino)phenyl]methanol

> <PUBCHEM_IUPAC_NAME>
tris[4-(dimethylamino)phenyl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
tris[4-(dimethylamino)phenyl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
tris[4-(dimethylamino)phenyl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H31N3O/c1-26(2)22-13-7-19(8-14-22)25(29,20-9-15-23(16-10-20)27(3)4)21-11-17-24(18-12-21)28(5)6/h7-18,29H,1-6H3

> <PUBCHEM_IUPAC_INCHIKEY>
QFVDKARCPMTZCS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
389.246712621

> <PUBCHEM_MOLECULAR_FORMULA>
C25H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
389.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C1=CC=C(C=C1)C(C2=CC=C(C=C2)N(C)C)(C3=CC=C(C=C3)N(C)C)O

> <PUBCHEM_CACTVS_TPSA>
30

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.246712621

> <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>
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  19  8
11  20  8
12  21  8
13  22  8
14  23  8
15  18  8
15  21  8
16  19  8
16  22  8
17  20  8
17  23  8
6  12  8
6  9  8
7  10  8
7  13  8
8  11  8
8  14  8
9  18  8

$$$$