146152887
  -OEChem-06142410212D

 52 54  0     0  0  0  0  0  0999 V2000
    5.5981   -1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    4.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -2.5740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    7.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0000   -4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -6.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    7.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -4.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -5.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -1.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554   -2.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -5.0477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -4.3574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101   -0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    1.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -7.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0420    5.0969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4220    4.0231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    7.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 23  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 38  1  0  0  0  0
  6 19  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 28  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 15  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 22  3  0  0  0  0
 16 17  2  0  0  0  0
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 17 20  1  0  0  0  0
 17 41  1  0  0  0  0
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 19 20  2  0  0  0  0
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 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 25  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 26 28  1  0  0  0  0
 26 49  1  0  0  0  0
 27 29  2  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152887

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
647

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABwAAAHgAYAAAADAjBmgQ/wJPIEADqGjV3VAiCgCA1AiAI2KE4ZNgIIHLAlZGEIQhglgDIyYcciACOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]-N-methyl-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]amino]methyl]phenyl]-N-methyl-4-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]-<I>N</I>-methylpyridine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]-N-methylpyridine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoylamino]methyl]phenyl]-N-methyl-pyridine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[3-(3-but-3-ynyldiazirin-3-yl)propanoylamino]methyl]phenyl]-N-methyl-isonicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N5O2/c1-3-4-12-22(25-26-22)13-9-20(28)24-16-17-5-7-19(8-6-17)27(2)21(29)18-10-14-23-15-11-18/h1,5-8,10-11,14-15H,4,9,12-13,16H2,2H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
HDGXTEXYKZCARE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
389.18517499

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
389.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C1=CC=C(C=C1)CNC(=O)CCC2(N=N2)CCC#C)C(=O)C3=CC=NC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C1=CC=C(C=C1)CNC(=O)CCC2(N=N2)CCC#C)C(=O)C3=CC=NC=C3

> <PUBCHEM_CACTVS_TPSA>
87

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
389.18517499

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  17  8
16  18  8
17  20  8
18  21  8
19  20  8
19  21  8
25  26  8
25  27  8
26  28  8
27  29  8
7  28  8
7  29  8

$$$$
