146153062
  -OEChem-06142410232D

 48 50  0     1  0  0  0  0  0999 V2000
    3.7601   -1.0258    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691   -2.6136    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7601   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7601   -1.0258    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.7251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479   -4.3736    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.0258    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.2633    0.9221    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5995    0.0222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5777    0.2301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -3.5646    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.5620    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.2601    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    1.5131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511    0.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086    0.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5202    0.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144    0.6131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517    1.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -2.0258    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4438    2.6205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -2.6136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601   -3.5646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1869    3.2896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9301    3.9588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6661   -0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8665    1.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1953    2.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249    2.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6536    1.6420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3847    0.8142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6411    0.0251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2486    1.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4689    1.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9233    0.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7029    0.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.5286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9802    1.1166    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2265    1.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1152    3.1463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8689    2.3883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8956   -4.0662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -2.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -2.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3908    4.3736    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  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2 21  1  0  0  0  0
  2 25  1  0  0  0  0
  5 17  2  0  0  0  0
  6 25  2  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  8 17  1  0  0  0  0
  8 19  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  2  0  0  0  0
  9 16  1  0  0  0  0
 10 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 25  1  0  0  0  0
 11 44  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 28  1  0  0  0  0
 13 14  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  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 33  1  0  0  0  0
 15 34  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 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 23  2  0  0  0  0
 22 26  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 26 27  3  0  0  0  0
 27 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153062

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
859

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABgAAAAAAAAAAAAEAAAAWIAAAAAAAAAAAAAAAAAAAAAHgQYQAAACCjBwAQDAALAAArKGAVQUHgAAQBAAAAAAIGIAAAAQBIAwCAUAAAAFgCAAAEYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methyl-2-oxo-3H-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-[(4-methyl-2-oxo-3H-thiazol-5-yl)sulfonyl]-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methyl-2-oxo-3<I>H</I>-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(4-methyl-2-oxo-3H-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1-[(4-methyl-2-oxidanylidene-3H-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-[(2-keto-4-methyl-4-thiazolin-5-yl)sulfonyl]pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H21N5O4S2/c1-3-4-7-16(19-20-16)8-9-17-13(22)12-6-5-10-21(12)27(24,25)14-11(2)18-15(23)26-14/h1,12H,4-10H2,2H3,(H,17,22)(H,18,23)

> <PUBCHEM_IUPAC_INCHIKEY>
IOULDDGMYFMFMA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.1

> <PUBCHEM_EXACT_MASS>
411.10349652

> <PUBCHEM_MOLECULAR_FORMULA>
C16H21N5O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
411.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=O)N1)S(=O)(=O)N2CCCC2C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=O)N1)S(=O)(=O)N2CCCC2C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
154

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.10349652

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  23  8
11  25  8
12  17  3
2  21  8
2  25  8
21  23  8

$$$$
