146149808
  -OEChem-06142410202D

 42 44  0     0  0  0  0  0  0999 V2000
    2.0000   -1.0236    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    0.4759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.2271    3.0236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4828    2.3558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335   -0.0621    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5236    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.8284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4333    2.0451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.0946    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4118    2.2513    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    0.8884    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0796    1.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.2189    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550   -0.2684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0582    1.7132    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -2.8896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0367    1.9195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1432    0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    1.0072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9382    2.5790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1805    2.8266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1236    1.5080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5303    0.9757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5533    1.1794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3109    0.9318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2475   -0.5236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7105   -1.8116    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0202   -1.4130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0910   -3.1996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9379   -3.4266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -2.5796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.8336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6433    2.0473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 14  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 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  2  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 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 18  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  2  0  0  0  0
 15 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 24  3  0  0  0  0
 19 22  2  0  0  0  0
 19 36  1  0  0  0  0
 20 23  2  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 23  1  0  0  0  0
 23 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149808

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
550

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAEAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgB4AAAHgIYAAAACArBlyQ/sJ/MGADqGTd3dAiCgC03F6AJ2KG4dtiIaPrB27HUIYholgLIyWcYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-ethyl-imidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-6-chloro-2-ethyl-3-imidazo[1,2-a]pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-6-chloranyl-2-ethyl-imidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-6-chloro-2-ethyl-imidazo[1,2-a]pyridine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H18ClN5O/c1-3-5-8-17(21-22-17)9-10-19-16(24)15-13(4-2)20-14-7-6-12(18)11-23(14)15/h1,6-7,11H,4-5,8-10H2,2H3,(H,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KVAPSEVFBBRDMB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
343.1199879

> <PUBCHEM_MOLECULAR_FORMULA>
C17H18ClN5O

> <PUBCHEM_MOLECULAR_WEIGHT>
343.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=C(N2C=C(C=CC2=N1)Cl)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
71.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
343.1199879

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  15  8
16  20  8
19  22  8
20  23  8
22  23  8
6  13  8
6  16  8
6  19  8
7  15  8
7  16  8

$$$$
