166417418
  -OEChem-06142410242D

 58 61  0     0  0  0  0  0  0999 V2000
    5.5981    0.3100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8600    2.8100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    3.6147    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2764    2.0053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.1900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    3.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    2.8100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    4.5652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5870    1.0548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    2.8350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2646    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4675    5.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    3.9177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    3.2274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    5.3926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    4.7023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.2726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.5823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.0823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.2023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.7977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.1074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    4.3726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796    5.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    4.7579    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9977    0.8621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7796    0.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1763    1.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  2  0  0  0  0
  2 26  2  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4 14  1  0  0  0  0
  5 14  1  0  0  0  0
  6 19  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 49  1  0  0  0  0
  8 22  1  0  0  0  0
  8 26  1  0  0  0  0
  8 28  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 13  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 23  2  0  0  0  0
 18 25  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 20 45  1  0  0  0  0
 21 24  1  0  0  0  0
 21 46  1  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 23 48  1  0  0  0  0
 25 29  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
 28 55  1  0  0  0  0
 28 56  1  0  0  0  0
 28 57  1  0  0  0  0
 29 30  3  0  0  0  0
 30 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166417418

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAA8QAAAAAAAAFgBAAAAHgAYAAAACAjBkAQzwIPAAADKGCVSUAiCAAAhAgAAiAEIdIiIYDLA0NGUIAholgLIyCcciACAAACAAAQAACAAAQAACAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1,3-dimethyl-2-oxo-6-(1-piperidyl)benzimidazol-5-yl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1,3-dimethyl-2-oxo-6-(1-piperidinyl)-5-benzimidazolyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(1,3-dimethyl-2-oxo-6-piperidin-1-ylbenzimidazol-5-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(1,3-dimethyl-2-oxidanylidene-6-piperidin-1-yl-benzimidazol-5-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-keto-1,3-dimethyl-6-piperidino-benzimidazol-5-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N6O2/c1-4-5-10-22(24-25-22)11-9-20(29)23-16-14-18-19(27(3)21(30)26(18)2)15-17(16)28-12-7-6-8-13-28/h1,14-15H,5-13H2,2-3H3,(H,23,29)

> <PUBCHEM_IUPAC_INCHIKEY>
KDGSJISTIPRZIJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.2

> <PUBCHEM_EXACT_MASS>
408.22737416

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N6O2

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1C2=C(C=C(C(=C2)NC(=O)CCC3(N=N3)CCC#C)N4CCCCC4)N(C1=O)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1C2=C(C=C(C(=C2)NC(=O)CCC3(N=N3)CCC#C)N4CCCCC4)N(C1=O)C

> <PUBCHEM_CACTVS_TPSA>
80.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.22737416

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
15  17  8
15  20  8
17  23  8
19  20  8
19  22  8
22  23  8
6  19  8
6  26  8
8  22  8
8  26  8

$$$$
