16682613
  -OEChem-04252407312D

 51 53  0     1  0  0  0  0  0999 V2000
    8.2416    0.6307    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5506    1.5817    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9628    2.3907    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021    1.0419    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    1.7110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    0.0637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8532    1.3509    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2079    1.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431   -0.2453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5963    0.6818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    0.9908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2905    0.3216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506    0.0429    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.8596    0.6307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5506    1.5817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -0.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166   -1.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1846   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9166   -2.4571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -2.9571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0310    1.6483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6475    2.0927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8679    2.2584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7805   -0.5502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3138    0.0421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    1.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5621    1.8983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216    2.0160    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5883    1.4236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2546   -0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0342   -0.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4252    0.6561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6714   -0.1020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1078    0.3000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8874    0.1343    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0359    1.3725    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2563    1.5382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8020   -0.0601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5816   -0.2258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6030   -0.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1696    0.0937    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4260    0.8828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6476   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536   -1.1471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2150    2.9571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3462    2.3259    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6476   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4536   -2.7671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0506   -3.5771    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  2 16  2  0  0  0  0
  3 16  1  0  0  0  0
  3 47  1  0  0  0  0
  3 48  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 23  1  0  0  0  0
  5  8  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  9  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 11  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 12  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 13  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  1  6  0  0  0
 14 42  1  0  0  0  0
 15 43  1  0  0  0  0
 15 44  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 22  2  0  0  0  0
 20 49  1  0  0  0  0
 21 22  1  0  0  0  0
 21 50  1  0  0  0  0
 22 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682613

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
354

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAQAAAAAwYAAAAAAAAAABAAAAHAAQAAAADSjBGAQxAINAAACgAiBCJACCAAEgAAAJiAAIBIiIYCKAmRGUIAhggAKIiAcQgIAOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2-amine

> <PUBCHEM_IUPAC_NAME_MARKUP>
(5<I>S</I>)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2-amine

> <PUBCHEM_IUPAC_NAME>
(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(5S)-1-(4-cyclohexylbutyl)-5-phenyl-4,5-dihydroimidazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(5S)-1-(4-cyclohexylbutyl)-5-phenyl-2-imidazolin-2-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H29N3/c20-19-21-15-18(17-12-5-2-6-13-17)22(19)14-8-7-11-16-9-3-1-4-10-16/h2,5-6,12-13,16,18H,1,3-4,7-11,14-15H2,(H2,20,21)/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OWCJTQHZMVKDLV-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
299.236147938

> <PUBCHEM_MOLECULAR_FORMULA>
C19H29N3

> <PUBCHEM_MOLECULAR_WEIGHT>
299.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)CCCCN2C(CN=C2N)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)CCCCN2[C@H](CN=C2N)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
41.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.236147938

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
14  17  6
17  18  8
17  19  8
18  20  8
19  21  8
20  22  8
21  22  8

$$$$