118987360
  -OEChem-04242409022D

 20 20  0     0  0  0  0  0  0999 V2000
    3.3660    2.5981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660   -1.7320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3660   -2.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    0.4675    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8410    1.2646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7834   -1.0781    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4737   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    2.1306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3911    1.3335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9486   -0.6540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2584   -0.2554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6760   -3.1350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 10  3  0  0  0  0
 10 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
118987360

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
183

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBjIAAAAAAAAAAAAAAAEAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAICAAACAihgAIBAAAAAgBCGAAAAAgAAAAAAAAAAAAAAAAAEAIAgAAAQAAGAAAAAAGAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-but-3-ynyldiazirin-3-yl)ethanol

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3-but-3-ynyl-3-diazirinyl)ethanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-but-3-ynyldiazirin-3-yl)ethanol

> <PUBCHEM_IUPAC_NAME>
2-(3-but-3-ynyldiazirin-3-yl)ethanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3-but-3-ynyldiazirin-3-yl)ethanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C7H10N2O/c1-2-3-4-7(5-6-10)8-9-7/h1,10H,3-6H2

> <PUBCHEM_IUPAC_INCHIKEY>
NMIZSJAOOMXKDJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.8

> <PUBCHEM_EXACT_MASS>
138.079312947

> <PUBCHEM_MOLECULAR_FORMULA>
C7H10N2O

> <PUBCHEM_MOLECULAR_WEIGHT>
138.17

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCO

> <PUBCHEM_CACTVS_TPSA>
45

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
138.079312947

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
10

> <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

$$$$
