666838
  -OEChem-05042410252D

 39 41  0     0  0  0  0  0  0999 V2000
    4.6783    0.0550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.5545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -0.7498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -0.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.7498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -1.6158    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    0.1162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.7135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.4934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7826    2.1638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9070    2.2112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8596    1.3357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5598    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249   -1.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719   -2.1527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -1.3058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2988   -0.1938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0719    0.6532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2249    0.4262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6 14  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 12  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 17  1  0  0  0  0
  9 23  1  0  0  0  0
 10 15  1  0  0  0  0
 10 24  1  0  0  0  0
 11 16  2  0  0  0  0
 11 25  1  0  0  0  0
 12 18  1  0  0  0  0
 12 26  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  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
M  END
> <PUBCHEM_COMPOUND_CID>
666838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7AAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAAAAAAADAjBHwQz0LcMEACgAyZiZACCgC0hEqAJ2CA4dJiIaKLAmZGUIAhogALIyCcQgAAOCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-ethylbenzimidazol-2-yl)-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-ethyl-2-benzimidazolyl)-N,N-dimethylaniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-ethylbenzimidazol-2-yl)-<I>N</I>,<I>N</I>-dimethylaniline

> <PUBCHEM_IUPAC_NAME>
4-(1-ethylbenzimidazol-2-yl)-N,N-dimethylaniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-ethylbenzimidazol-2-yl)-N,N-dimethyl-aniline

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(1-ethylbenzimidazol-2-yl)phenyl]-dimethyl-amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3/c1-4-20-16-8-6-5-7-15(16)18-17(20)13-9-11-14(12-10-13)19(2)3/h5-12H,4H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
KQERGFGNNIWLDR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
265.157897619

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3

> <PUBCHEM_MOLECULAR_WEIGHT>
265.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)N(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C2=CC=CC=C2N=C1C3=CC=C(C=C3)N(C)C

> <PUBCHEM_CACTVS_TPSA>
21.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
265.157897619

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  4  8
1  5  8
10  15  8
11  16  8
12  18  8
13  15  8
13  16  8
17  18  8
2  4  8
2  7  8
5  7  8
5  9  8
7  12  8
8  10  8
8  11  8
9  17  8

$$$$