60840
  -OEChem-04242403162D

 44 46  0     0  0  0  0  0  0999 V2000
    6.3301   -1.2673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    1.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.2327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9561    3.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    2.7535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.7924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    0.5780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.4227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9490    3.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.2304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    1.3998    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3979    3.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 10  1  0  0  0  0
  2 12  2  0  0  0  0
  3 12  1  0  0  0  0
  3 43  1  0  0  0  0
  3 44  1  0  0  0  0
  4  7  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  2  0  0  0  0
  7 24  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  2  0  0  0  0
 10 18  2  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 13 14  2  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 22  1  0  0  0  0
 16 33  1  0  0  0  0
 17 21  2  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60840

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHAAQAAAADAiBGAQzwMNAAACgAiRCZACCAAEhAgAJiAAIZIiIICLAmZGEIAhggAJIyCcQgIAOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-ethylphenyl)-1-methyl-2-(1-naphthyl)guanidine

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-ethylphenyl)-1-methyl-2-(1-naphthalenyl)guanidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine

> <PUBCHEM_IUPAC_NAME>
1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-ylguanidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-ethylphenyl)-1-methyl-2-naphthalen-1-yl-guanidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-ethylphenyl)-1-methyl-2-(1-naphthyl)guanidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3/c1-3-15-8-6-11-17(14-15)23(2)20(21)22-19-13-7-10-16-9-4-5-12-18(16)19/h4-14H,3H2,1-2H3,(H2,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
BFNCJMURTMZBTE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
303.173547683

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3

> <PUBCHEM_MOLECULAR_WEIGHT>
303.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CC(=CC=C1)N(C)C(=NC2=CC=CC3=CC=CC=C32)N

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
303.173547683

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  18  8
11  14  8
13  14  8
16  22  8
17  21  8
18  21  8
19  23  8
22  23  8
4  11  8
4  7  8
5  13  8
5  7  8
6  10  8
6  16  8
6  9  8
9  17  8
9  19  8

$$$$