63083973
  -OEChem-04262423312D

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    6.7619   -0.2925    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.3782    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2925    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.2619    0.5735    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.2619   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    1.4395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8497   -0.3495    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -0.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8007   -1.6585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4519    0.2444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9519    0.0366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.8295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793   -1.3706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695   -1.7691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988    0.2635    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719    1.1104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249    0.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2988    1.1295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0719    1.9765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2249    1.7495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.9676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6581    0.2401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.3835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -0.2941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3023   -2.0230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 20  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 23  1  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 32  1  0  0  0  0
  4  8  2  0  0  0  0
  4 13  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 21  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 14  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 19  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 34  1  0  0  0  0
 16 18  1  0  0  0  0
 16 35  1  0  0  0  0
 17 18  2  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 20  2  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63083973

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
312

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IAAAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAFgB/AAAHgAQAAAACCzhlwYz1LbJlECoAa5y5ACCiC2lMqAJmaE+fNiMbrrEvZuWOSju0BPI6aeYyCCAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-(2-furyl)propan-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-(2-furanyl)-2-propanamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(1<I>H</I>-benzimidazol-2-yl)ethyl]-1-(furan-2-yl)propan-2-amine

> <PUBCHEM_IUPAC_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-(furan-2-yl)propan-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(1H-benzimidazol-2-yl)ethyl]-1-(furan-2-yl)propan-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1H-benzimidazol-2-yl)ethyl-[2-(2-furyl)-1-methyl-ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N3O/c1-11(10-13-6-5-9-20-13)17-12(2)16-18-14-7-3-4-8-15(14)19-16/h3-9,11-12,17H,10H2,1-2H3,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
DXWJOVUYAWFTPI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
269.152812238

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N3O

> <PUBCHEM_MOLECULAR_WEIGHT>
269.34

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CC1=CC=CO1)NC(C)C2=NC3=CC=CC=C3N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CC1=CC=CO1)NC(C)C2=NC3=CC=CC=C3N2

> <PUBCHEM_CACTVS_TPSA>
53.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
269.152812238

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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  11  8
1  20  8
11  14  8
12  13  8
12  15  8
13  16  8
14  19  8
15  17  8
16  18  8
17  18  8
19  20  8
3  12  8
3  8  8
4  13  8
4  8  8
5  9  3
6  10  3

$$$$