146149773
  -OEChem-06142410192D

 50 52  0     1  0  0  0  0  0999 V2000
   12.8610    0.0959    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.9041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.8772    3.0079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774    0.9006    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.4041    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2774   -0.7088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.4619    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.5959    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   10.3312   -0.4041    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.4651    1.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8610    0.0959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5880    1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5666    2.0574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8557    3.2141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.4041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.9041    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211    1.4411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4211   -1.2493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637    1.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666    1.5708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0666   -1.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8637   -1.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3871    1.1785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9885    0.4882    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4700   -1.2982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5675    2.4708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9742    1.9385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.0708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.3791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5871    1.4377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1804    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -0.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.0118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.4867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.9836    2.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4624    3.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7279    3.8208    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 16  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  2  0  0  0  0
  7 18  1  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
  9 26  1  6  0  0  0
 10 12  1  0  0  0  0
 10 27  1  6  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 32  1  0  0  0  0
 13 33  1  0  0  0  0
 15 20  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 25  3  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149773

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
605

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgAAAAAHgAYAAAACCjhgAYDAAPABABKGAEQEAgAAAAAAAAAAIEIAACCQBIAwAAVAAAIFgKQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3aS,7aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
(3aS,7aR)-5-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
(3<I>a</I><I>S</I>,7<I>a</I><I>R</I>)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-(2-methoxyethyl)-3,3<I>a</I>,4,6,7,7<I>a</I>-hexahydroimidazo[4,5-c]pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
(3aS,7aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3aS,7aR)-5-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aS,7aR)-5-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-1-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H25N5O3/c1-3-4-7-17(19-20-17)8-5-15(23)21-9-6-14-13(12-21)18-16(24)22(14)10-11-25-2/h1,13-14H,4-12H2,2H3,(H,18,24)/t13-,14+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HMQUEDXEHVGKGO-UONOGXRCSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
347.19573968

> <PUBCHEM_MOLECULAR_FORMULA>
C17H25N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
347.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COCCN1C2CCN(CC2NC1=O)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
COCCN1[C@@H]2CCN(C[C@@H]2NC1=O)C(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
86.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.19573968

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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  27  6
9  26  6

$$$$
