516731
  -OEChem-10101305032D

 65 68  0     0  0  0  0  0  0999 V2000
    7.6200   -0.9335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    3.3966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.2626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    2.5306    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -2.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -0.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1200   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6200   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -0.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -3.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6200   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6200   -2.6656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540   -4.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2540    0.7004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9860   -4.2996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6200   -0.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200    1.2004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -4.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1200   -1.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -0.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    0.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    2.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1200    3.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5374   -2.0116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2277   -2.4101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2026   -0.7215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5123   -0.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -0.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -2.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100   -3.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -0.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -2.9896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3100   -0.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300   -3.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230    1.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7170    1.0104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5230   -4.6096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9300   -0.3966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200    1.8204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1200   -5.4196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7400   -1.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2400    0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100   -0.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4300    2.2015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0000    0.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2026    2.7426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5123    3.1412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0374    2.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7277    1.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    1.9936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9300    4.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 26  1  0  0  0  0
  2 33  1  0  0  0  0
  2 34  2  0  0  0  0
  3 34  1  0  0  0  0
  3 64  1  0  0  0  0
  3 65  1  0  0  0  0
  4 34  1  0  0  0  0
  4 62  1  0  0  0  0
  4 63  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
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 35  1  0  0  0  0
  6 36  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 11  2  0  0  0  0
  8 14  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 18  1  0  0  0  0
 11 39  1  0  0  0  0
 12 19  1  0  0  0  0
 12 40  1  0  0  0  0
 13 17  1  0  0  0  0
 13 41  1  0  0  0  0
 14 20  2  0  0  0  0
 14 42  1  0  0  0  0
 15 21  2  0  0  0  0
 15 43  1  0  0  0  0
 16 22  2  0  0  0  0
 16 44  1  0  0  0  0
 17 25  2  0  0  0  0
 17 45  1  0  0  0  0
 18 23  2  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 47  1  0  0  0  0
 20 23  1  0  0  0  0
 20 48  1  0  0  0  0
 21 24  1  0  0  0  0
 21 49  1  0  0  0  0
 22 25  1  0  0  0  0
 22 50  1  0  0  0  0
 23 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 27 30  1  0  0  0  0
 27 54  1  0  0  0  0
 28 31  2  0  0  0  0
 28 55  1  0  0  0  0
 29 30  2  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
 32 33  1  0  0  0  0
 32 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
516731

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
545

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAAAAAAAwYMGAAAAAAAABVAAAHgAQAAAADgThmAYxBoJABACgAiBCJAACCAEgIAAIiAAGCIgMJiKEsRuCOCCkwBEIqAeQwOAPoAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine

> <PUBCHEM_IUPAC_NAME>
2-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-[4-(3,3,3-triphenylpropoxy)phenyl]ethyl]guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H31N3O/c31-29(32)33-22-20-24-16-18-28(19-17-24)34-23-21-30(25-10-4-1-5-11-25,26-12-6-2-7-13-26)27-14-8-3-9-15-27/h1-19H,20-23H2,(H4,31,32,33)

> <PUBCHEM_IUPAC_INCHIKEY>
AJKCPFPHDCULCG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6

> <PUBCHEM_EXACT_MASS>
449.246713

> <PUBCHEM_MOLECULAR_FORMULA>
C30H31N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
449.58664

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(CCOC2=CC=C(C=C2)CCN=C(N)N)(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(CCOC2=CC=C(C=C2)CCN=C(N)N)(C3=CC=CC=C3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
73.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.246713

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  18  8
12  19  8
13  17  8
14  20  8
15  21  8
16  22  8
17  25  8
18  23  8
19  24  8
20  23  8
21  24  8
22  25  8
26  27  8
26  28  8
27  30  8
28  31  8
29  30  8
29  31  8
7  12  8
7  15  8
8  11  8
8  14  8
9  13  8
9  16  8

$$$$