28780
  -OEChem-05102415532D

 39 40  0     0  0  0  0  0  0999 V2000
    4.3211    1.2281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -2.1375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.0035    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.4667    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.0762    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.2714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.8468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.6405    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    2.7973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -1.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.4838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -3.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2772    1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8704    1.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    2.2602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    1.7279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    3.4169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    2.8846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815    0.2286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.3486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8914    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736    2.3968    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524    3.1314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179    3.6102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.4614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.0814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5719   -0.7345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7249   -3.3135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5719   -3.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7988   -2.6935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 20  1  0  0  0  0
  2 21  1  0  0  0  0
  3 20  2  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  9  1  0  0  0  0
  5 14  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  2  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  2  0  0  0  0
 15 18  1  0  0  0  0
 15 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 31  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 19  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
377

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAACAjBFgYz2LfMFACoASRifACCgC0hEqAJmKA4dJmIaKLAmZGUIAholwJIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-[butylamino(oxo)methyl]-2-benzimidazolyl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl <I>N</I>-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_NAME>
methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(butylcarbamoyl)benzimidazol-2-yl]carbamic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18N4O3/c1-3-4-9-15-13(19)18-11-8-6-5-7-10(11)16-12(18)17-14(20)21-2/h5-8H,3-4,9H2,1-2H3,(H,15,19)(H,16,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RIOXQFHNBCKOKP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.1

> <PUBCHEM_EXACT_MASS>
290.13789045

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
290.32

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC(=O)N1C2=CC=CC=C2N=C1NC(=O)OC

> <PUBCHEM_CACTVS_TPSA>
85.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.13789045

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
10  12  8
10  15  8
12  16  8
15  18  8
16  19  8
18  19  8
4  10  8
4  13  8
6  12  8
6  13  8

$$$$