146149780
  -OEChem-06142410202D

 51 53  0     1  0  0  0  0  0999 V2000
   11.1972    1.4720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.6972    2.3380    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6972    0.6060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6350    0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6350    0.8380    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0632    1.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5632    2.8380    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.0280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.4651   -0.5280    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.1972   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2237    1.3731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1709    1.3614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6458    2.1840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0382    3.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0883    3.2365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681    0.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -0.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092    0.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4092   -2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8078   -1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9326   -2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7297   -2.5030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6025   -1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3996   -1.0030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    0.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0569    0.0546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6584   -0.6357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4810   -2.1106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8796   -1.4204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  4 18  2  0  0  0  0
 12  5  1  6  0  0  0
  5 35  1  0  0  0  0
 13  6  1  1  0  0  0
  6 18  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7 19  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  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
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 17  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 19 22  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  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  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  3  0  0  0  0
 25 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149780

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAGCAAAAAAAAAwAAAAAAAAAAAAAAAAHgQYQAAACCjFwASBAALAAAJKGAEQEHhAAAAAAAAAAIEIAAAAQBIAgAAUAAAAFgCAAAEciACAAAAAAAAAAAAAAAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,2R)-2-(cyclopropylsulfonylamino)cyclohexyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[(1R,2R)-2-(cyclopropylsulfonylamino)cyclohexyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[(1<I>R</I>,2<I>R</I>)-2-(cyclopropylsulfonylamino)cyclohexyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,2R)-2-(cyclopropylsulfonylamino)cyclohexyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[(1R,2R)-2-(cyclopropylsulfonylamino)cyclohexyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[(1R,2R)-2-(cyclopropylsulfonylamino)cyclohexyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H26N4O3S/c1-2-3-11-17(20-21-17)12-10-16(22)18-14-6-4-5-7-15(14)19-25(23,24)13-8-9-13/h1,13-15,19H,3-12H2,(H,18,22)/t14-,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NGIJAVVMHGUAGR-HUUCEWRRSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
366.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C17H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
366.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2CCCCC2NS(=O)(=O)C3CC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N[C@@H]2CCCC[C@H]2NS(=O)(=O)C3CC3

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
366.17256188

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
12  5  6
13  6  5

$$$$
