146149813
  -OEChem-06142410202D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -2.7301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7301    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -2.5129    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3623    0.2342    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6180   -0.4336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441   -0.8181    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.9253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -4.5348    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    0.5449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    0.3387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7225    1.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226   -0.6119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0546    2.2397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -1.9748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -1.7686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3653    3.1902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.7301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6759    4.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4127    0.9583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8195    0.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2694    1.2034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1050    1.9833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432   -1.2315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364   -0.6992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5077    2.5317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6721    1.7518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301   -0.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8344   -1.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2411   -1.8875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -4.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7479   -3.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -3.1101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.3501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8686    4.7301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 34  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 17  2  0  0  0  0
  8 18  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  2  0  0  0  0
 19 25  3  0  0  0  0
 20 23  1  0  0  0  0
 20 37  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149813

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oYAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgB8AAAHwAYAAAACAjBlwwz0LfMEADqGSdydAiCgC0hEqAB2KC4dJiIaKLA2LGUIAholgLIyCcQAAAAAAAAAAAAACAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,6-difluoro-2-methyl-benzimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(5,6-difluoro-2-methyl-1-benzimidazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,6-difluoro-2-methylbenzimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,6-difluoro-2-methylbenzimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5,6-bis(fluoranyl)-2-methyl-benzimidazol-1-yl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5,6-difluoro-2-methyl-benzimidazol-1-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17F2N5O/c1-3-4-5-17(22-23-17)6-7-20-16(25)10-24-11(2)21-14-8-12(18)13(19)9-15(14)24/h1,8-9H,4-7,10H2,2H3,(H,20,25)

> <PUBCHEM_IUPAC_INCHIKEY>
LJKKVUYUOUONNK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
345.14011651

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17F2N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
345.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC(=C(C=C2N1CC(=O)NCCC3(N=N3)CCC#C)F)F

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC(=C(C=C2N1CC(=O)NCCC3(N=N3)CCC#C)F)F

> <PUBCHEM_CACTVS_TPSA>
71.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
345.14011651

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
16  18  8
16  20  8
18  22  8
20  23  8
22  24  8
23  24  8
7  16  8
7  17  8
8  17  8
8  18  8

$$$$
