146153020
  -OEChem-06142410232D

 42 43  0     1  0  0  0  0  0999 V2000
    5.0981   -4.0986    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.7326    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -3.3665    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.0986    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.5986    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981   -0.6345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5005    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4636    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -3.7326    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -2.7326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -2.3665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.6345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.0976    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    2.8296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5981    3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0981    4.5617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -2.1500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1214   -2.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -2.7651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730   -1.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611   -5.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081   -5.5016    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350   -4.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781   -1.5005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231    0.6301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1231   -0.1670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    0.6990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5730    1.4961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2057    3.4402    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5155    3.0417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9904    2.2190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6807    2.6176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4081    5.0986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 11  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  1  0  0  0  0
  3 15  1  0  0  0  0
  4 15  1  0  0  0  0
  7 17  2  0  0  0  0
  8 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 33  1  0  0  0  0
  9 10  2  0  0  0  0
  9 19  1  0  0  0  0
 10 19  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  1  0  0  0
 12 13  1  0  0  0  0
 12 15  1  1  0  0  0
 12 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 18  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 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 21 22  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  3  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
696

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMYBAAAAAAAAAAAAAGCAAAAAAAAAAAAAAAAAAAAAAAAAAHwQYAAAADQjBwBSDAALAAApKGAEQEHhAAAAAABAAAIEIAAAAABIggAAEAAAAFgCAAAEciACIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(1S,2R)-1-methylsulfonyl-2-(trifluoromethyl)cyclopropyl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[(1S,2R)-1-methylsulfonyl-2-(trifluoromethyl)cyclopropyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[(1<I>S</I>,2<I>R</I>)-1-methylsulfonyl-2-(trifluoromethyl)cyclopropyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(1S,2R)-1-methylsulfonyl-2-(trifluoromethyl)cyclopropyl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[(1S,2R)-1-methylsulfonyl-2-(trifluoromethyl)cyclopropyl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(1S,2R)-1-mesyl-2-(trifluoromethyl)cyclopropyl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H18F3N3O3S/c1-3-4-6-13(19-20-13)7-5-11(21)18-9-12(24(2,22)23)8-10(12)14(15,16)17/h1,10H,4-9H2,2H3,(H,18,21)/t10-,12+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
IMHYSNMIOFTKBT-CMPLNLGQSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
365.10209710

> <PUBCHEM_MOLECULAR_FORMULA>
C14H18F3N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
365.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1(CC1C(F)(F)F)CNC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)[C@]1(C[C@@H]1C(F)(F)F)CNC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.10209710

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
11  14  5
12  15  5

$$$$
