146149741
  -OEChem-06142410192D

 47 48  0     0  0  0  0  0  0999 V2000
    5.5981    0.1940    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.6940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3060    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.4260    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -1.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7320    5.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7320    5.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    3.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    3.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    3.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    3.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    2.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    1.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8101    1.6114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2087    2.3016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3397    5.1706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6494    4.7720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -1.3886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.6984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540    0.7766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.0863    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1244    3.9494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8147    4.3480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894   -2.1984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -2.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -2.9137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.2234    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4220    5.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    4.8891    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0420    5.9630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.4260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 12  1  0  0  0  0
  5 17  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 16  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 20  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 18 19  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 20 21  2  0  0  0  0
 20 44  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  3  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149741

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
575

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAAAAAAAsAAAAAAAAAAAAAAAAHgAIAAAADgjBgAQBAAMAAADaHCFSEAgAAAAgAAAIAAEIAAgAgBIAgQAEAAAAhgCAAAkciACPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-but-3-enyl-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-but-3-enyl-1-[3-(3-but-3-ynyl-3-diazirinyl)-1-oxopropyl]-4-piperidinecarbonitrile

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-but-3-enyl-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_NAME>
4-but-3-enyl-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-but-3-enyl-1-[3-(3-but-3-ynyl-1,2-diazirin-3-yl)propanoyl]piperidine-4-carbonitrile

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-but-3-enyl-1-[3-(3-but-3-ynyldiazirin-3-yl)propanoyl]isonipecotonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H24N4O/c1-3-5-8-17(15-19)11-13-22(14-12-17)16(23)7-10-18(20-21-18)9-6-4-2/h2-3H,1,5-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
NFSMRPXBKQJKTC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
312.19501140

> <PUBCHEM_MOLECULAR_FORMULA>
C18H24N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
312.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCCC1(CCN(CC1)C(=O)CCC2(N=N2)CCC#C)C#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCCC1(CCN(CC1)C(=O)CCC2(N=N2)CCC#C)C#N

> <PUBCHEM_CACTVS_TPSA>
68.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
312.19501140

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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

$$$$
