146153073
  -OEChem-06142410232D

 54 56  0     0  0  0  0  0  0999 V2000
    3.0878   -2.0243    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    2.4757    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0878   -2.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0878   -2.0243    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -1.0243    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    2.4757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3198    5.8417    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    4.9757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -4.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5878   -4.5631    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    0.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    0.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2218   -0.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538   -0.5243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    4.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878    1.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9538    3.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0878   -3.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5519    4.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8968   -3.6121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    5.4757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -6.2857    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2839    5.9757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6247    1.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097    1.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112    0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644    0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659    1.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6112   -0.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0097   -1.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1659   -1.1069    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5644   -0.4166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0319    3.3931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4304    4.0834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7418    4.0583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3432    3.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4908    2.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0844    5.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2873    5.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1534    4.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9504    4.5008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6891   -3.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4865   -3.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693   -4.9262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860   -5.7189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403   -6.5379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589   -6.8521    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9731   -6.0335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8209    6.2857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 16  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
  9 23  1  0  0  0  0
  9 25  1  0  0  0  0
 10 24  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 17  1  0  0  0  0
 11 29  1  0  0  0  0
 12 14  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  2  0  0  0  0
 21 24  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
 26 28  3  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHgQYQAAADQjB0gQvgZLIAALqGBF3VHjQBBARgAAQUK0oRBAAAJJAwUAEhAgAHgDAAAEUAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-ethylpyrazol-4-yl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-[(1-ethyl-4-pyrazolyl)sulfonyl]-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-ethylpyrazol-4-yl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1-(1-ethylpyrazol-4-yl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(1-ethylpyrazol-4-yl)sulfonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H26N6O3S/c1-3-5-8-18(21-22-18)9-10-19-17(25)15-6-11-24(12-7-15)28(26,27)16-13-20-23(4-2)14-16/h1,13-15H,4-12H2,2H3,(H,19,25)

> <PUBCHEM_IUPAC_INCHIKEY>
OCWVXUIUSVHXCJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
406.17870989

> <PUBCHEM_MOLECULAR_FORMULA>
C18H26N6O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C=C(C=N1)S(=O)(=O)N2CCC(CC2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C=C(C=N1)S(=O)(=O)N2CCC(CC2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.17870989

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  24  8
21  23  8
21  24  8
9  10  8
9  23  8

$$$$
