69382676
  -OEChem-04262421352D

 46 48  0     1  0  0  0  0  0999 V2000
    9.7619   -3.7326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    0.5976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.2685    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.4023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.2072    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619    3.1956    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    0.5976    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.4636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    2.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -0.2685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -1.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7619   -2.0005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619   -2.8665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8819    0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8695    2.0742    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1793    1.6756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6542    0.8530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3445    1.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3695    2.9402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6793    2.5417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -0.8054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    1.9916    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1542    1.7190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8445    2.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819    3.1956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4519    3.7326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.4076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5719   -0.5976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1419   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3819   -2.0005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9519   -3.4035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  2 15  2  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4 10  1  0  0  0  0
  4 12  1  0  0  0  0
  4 34  1  0  0  0  0
  5 10  2  0  0  0  0
  5 14  1  0  0  0  0
  6 13  1  0  0  0  0
  6 39  1  0  0  0  0
  6 40  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  8  9  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  2  0  0  0  0
 19 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 25  2  0  0  0  0
 23 45  1  0  0  0  0
 24 25  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69382676

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
428

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oQAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgB9AAAHwAQAAAADCjBnwwx0LbJkACoAydydACCgC2lEqAJmaE4dNiIaLLAnZGUIQholgLIyacYiACOAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluoro-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluorobenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[5-amino-1-(1<I>H</I>-benzimidazol-2-yl)pentyl]-4-fluorobenzamide

> <PUBCHEM_IUPAC_NAME>
N-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluorobenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[5-azanyl-1-(1H-benzimidazol-2-yl)pentyl]-4-fluoranyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-amino-1-(1H-benzimidazol-2-yl)pentyl]-4-fluoro-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21FN4O/c20-14-10-8-13(9-11-14)19(25)24-17(7-3-4-12-21)18-22-15-5-1-2-6-16(15)23-18/h1-2,5-6,8-11,17H,3-4,7,12,21H2,(H,22,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
GUGKBJHTOBXBRF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
340.16993947

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21FN4O

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)NC(=N2)C(CCCCN)NC(=O)C3=CC=C(C=C3)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)NC(=N2)C(CCCCN)NC(=O)C3=CC=C(C=C3)F

> <PUBCHEM_CACTVS_TPSA>
83.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.16993947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
12  14  8
12  16  8
14  17  8
16  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
4  10  8
4  12  8
5  10  8
5  14  8
7  8  3

$$$$