146149740
  -OEChem-06142410192D

 40 41  0     0  0  0  0  0  0999 V2000
    3.9021    0.6056    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -5.8603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0358    2.9395    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9313    3.9340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4844   -0.0989    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -3.3603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9745   -2.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1223    3.3462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7156    2.4327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5345    4.1552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3034    1.6236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5400    4.0507    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8966    0.7101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0777   -1.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6654   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9522    4.8597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3564   -2.7725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1654   -4.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6654   -1.8215    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0315   -4.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    5.6687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2016    2.7794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2849    1.9867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0918    4.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3636    4.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8174    1.2770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7340    2.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9827    3.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7109    3.4547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1010   -0.0341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637   -0.6658    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6470   -1.4584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7668   -2.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5549   -4.2527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9534   -4.9429    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0299   -1.3199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6421   -4.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2435   -4.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5684   -6.1703    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 20  1  0  0  0  0
  2 40  1  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  2  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 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 21  3  0  0  0  0
 17 33  1  0  0  0  0
 18 20  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149740

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
436

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYCAAADAjhmgYtgJLIAgDqGhF3VAiQBAARgAAQUKEoRBACEJJAwUAEhAgAHgDQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[1-(2-hydroxyethyl)-4-pyrazolyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[1-(2-hydroxyethyl)pyrazol-4-yl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H19N5O2/c1-2-3-5-14(17-18-14)6-4-13(21)15-9-12-10-16-19(11-12)7-8-20/h1,10-11,20H,3-9H2,(H,15,21)

> <PUBCHEM_IUPAC_INCHIKEY>
YPTMXNHSTZCSLM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
289.15387487

> <PUBCHEM_MOLECULAR_FORMULA>
C14H19N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
289.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CN(N=C2)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC2=CN(N=C2)CCO

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
289.15387487

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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  17  8
15  19  8
6  17  8
6  7  8
7  19  8

$$$$
