154880954
  -OEChem-06142410242D

 44 46  0     0  0  0  0  0  0999 V2000
    7.3301   -4.8770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    0.1230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301   -5.7430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8301   -4.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -1.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -3.3770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6230    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    0.7570    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -1.0110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -3.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641   -4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -4.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -5.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5730   -0.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6231   -0.6124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7057   -2.4876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1807   -1.6649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2554    0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6540   -0.4596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.0154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.7056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    3.2056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    2.5154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1951   -4.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    2.5404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8862   -5.9139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7331   -5.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5062   -4.8400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.7430    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 20  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  5 30  1  0  0  0  0
  6 13  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  9 20  2  0  0  0  0
  9 21  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
154880954

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
708

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAGCAAAAAAAAAsAAAAAAAAAAABgAAAHgQYAAAADIjBlgS/kJbIEArqGTV3dHiI0ClxAqAJWCE4ZBiAaJJA2MGUBAholALISCMciACMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-methylsulfonylpyrimidin-4-yl)cyclopropyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[1-(2-methylsulfonyl-4-pyrimidinyl)cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[1-(2-methylsulfonylpyrimidin-4-yl)cyclopropyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-methylsulfonylpyrimidin-4-yl)cyclopropyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[1-(2-methylsulfonylpyrimidin-4-yl)cyclopropyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[1-(2-mesylpyrimidin-4-yl)cyclopropyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N5O3S/c1-3-4-7-16(20-21-16)8-5-13(22)19-15(9-10-15)12-6-11-17-14(18-12)25(2,23)24/h1,6,11H,4-5,7-10H2,2H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
NOIBGUQKGODKNB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
361.12086066

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N5O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
361.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=NC=CC(=N1)C2(CC2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=NC=CC(=N1)C2(CC2)NC(=O)CCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
122

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
361.12086066

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
13  18  8
18  21  8
6  13  8
6  20  8
9  20  8
9  21  8

$$$$
