752358
  -OEChem-05112409242D

 34 36  0     0  0  0  0  0  0999 V2000
    4.6783   -0.4203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0298    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.2250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.3590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    2.2250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5359    0.2382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3715    1.0181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -2.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7144    1.1467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719    0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -2.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2384    2.3529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    2.6865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -1.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.6881    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  7  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 33  1  0  0  0  0
  3 34  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  1  0  0  0  0
 10 23  1  0  0  0  0
 11 16  1  0  0  0  0
 11 24  1  0  0  0  0
 12 17  2  0  0  0  0
 12 25  1  0  0  0  0
 13 14  2  0  0  0  0
 13 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 19  2  0  0  0  0
 15 28  1  0  0  0  0
 16 18  2  0  0  0  0
 16 29  1  0  0  0  0
 17 18  1  0  0  0  0
 17 30  1  0  0  0  0
 19 31  1  0  0  0  0
 19 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
752358

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
309

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7AAAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHAAQAAAADAjBHwQx0LdMEACgAyZiZACCgC0hEqAJ2CA4dJiIaKLAmZGUIAhokALIyCcQgAAOCAAAAAAAACAQAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(1-allylbenzimidazol-2-yl)aniline

> <PUBCHEM_IUPAC_CAS_NAME>
4-(1-prop-2-enyl-2-benzimidazolyl)aniline

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(1-prop-2-enylbenzimidazol-2-yl)aniline

> <PUBCHEM_IUPAC_NAME>
4-(1-prop-2-enylbenzimidazol-2-yl)aniline

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(1-prop-2-enylbenzimidazol-2-yl)aniline

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H15N3/c1-2-11-19-15-6-4-3-5-14(15)18-16(19)12-7-9-13(17)10-8-12/h2-10H,1,11,17H2

> <PUBCHEM_IUPAC_INCHIKEY>
MTCODPVHMGBXRD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
249.126597491

> <PUBCHEM_MOLECULAR_FORMULA>
C16H15N3

> <PUBCHEM_MOLECULAR_WEIGHT>
249.31

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

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

> <PUBCHEM_CACTVS_TPSA>
43.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
249.126597491

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  14  8
11  16  8
12  17  8
13  14  8
16  18  8
17  18  8
2  5  8
2  6  8
4  6  8
4  9  8
6  10  8
8  11  8
8  12  8
9  13  8

$$$$