146152980
  -OEChem-06142410232D

 39 41  0     0  0  0  0  0  0999 V2000
    7.6279    1.2320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279    0.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -1.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -2.3660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8660    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1279   -1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443    1.1708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.4387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279    0.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6279   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2105   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5202    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0202   -1.9766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7105   -1.5781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0453   -0.7121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7356   -1.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817    1.4800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933    1.7377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2933   -1.0056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0817   -0.7479    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7356    0.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0453   -0.2879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2479   -0.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 19  2  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 35  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 17  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 14  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 15  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 15 16  2  0  0  0  0
 15 18  1  0  0  0  0
 17 20  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  3  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152980

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
673

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAEAAAAQAAAAAgAAAAAAAAAEAAAAAAHgAYAAAADAjBgAQDAAPAAADqGgdwdAiAAAEAAAABCAEYAEAAQBoAyAAUAAAAFgCAAUEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
6-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-methyl-5,7-dihydro-3<I>H</I>-pyrrolo[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_NAME>
6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]-2-methyl-5,7-dihydro-3H-pyrrolo[3,4-d]pyrimidin-4-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H17N5O2/c1-3-4-6-15(18-19-15)7-5-13(21)20-8-11-12(9-20)16-10(2)17-14(11)22/h1H,4-9H2,2H3,(H,16,17,22)

> <PUBCHEM_IUPAC_INCHIKEY>
VPSWUQHOEZDDSU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.7

> <PUBCHEM_EXACT_MASS>
299.13822480

> <PUBCHEM_MOLECULAR_FORMULA>
C15H17N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
299.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=C(CN(C2)C(=O)CCC3(N=N3)CCC#C)C(=O)N1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=C(CN(C2)C(=O)CCC3(N=N3)CCC#C)C(=O)N1

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
299.13822480

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
15  18  8
6  16  8
6  19  8
7  18  8
7  19  8

$$$$
