146149747
  -OEChem-06142410192D

 45 47  0     1  0  0  0  0  0999 V2000
    7.7331   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    2.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6613   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350   -2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350   -2.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    0.1830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.7331   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -0.8420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -1.2093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569   -1.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -2.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -0.4246    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810    0.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8512    1.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4526    1.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7341   -1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3322    1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2 21  2  0  0  0  0
  3 24  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 24  1  0  0  0  0
  6 38  1  0  0  0  0
  7 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  1  0  0  0  0
  8 44  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  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 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 25  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 35  1  0  0  0  0
 16 21  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  2  0  0  0  0
 20 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 25 26  3  0  0  0  0
 26 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAAABAAAAHgAYAAAADCjBmAQxwILAAADKGiVSUAiCAAAhAgAIiIEIZIiIIDrA0ZGEIAholyLIyAcciICOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(2,6-dioxohexahydropyrimidin-4-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[4-(2,6-dioxo-1,3-diazinan-4-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[4-(2,6-dioxo-1,3-diazinan-4-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(2,6-dioxo-1,3-diazinan-4-yl)phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2,6-bis(oxidanylidene)-1,3-diazinan-4-yl]phenyl]-3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[4-(2,6-diketohexahydropyrimidin-4-yl)phenyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N5O3/c1-2-3-9-18(22-23-18)10-8-15(24)19-13-6-4-12(5-7-13)14-11-16(25)21-17(26)20-14/h1,4-7,14H,3,8-11H2,(H,19,24)(H2,20,21,25,26)

> <PUBCHEM_IUPAC_INCHIKEY>
WXKHQSAWWUUKSP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
353.14878949

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=C(C=C2)C3CC(=O)NC(=O)N3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2=CC=C(C=C2)C3CC(=O)NC(=O)N3

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.14878949

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  17  3
17  19  8
17  20  8
18  22  8
18  23  8
19  22  8
20  23  8

$$$$
