146152944
  -OEChem-06142410222D

 36 37  0     1  0  0  0  0  0999 V2000
   11.3250   -1.9343    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.3354    0.3519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.3570   -2.6336    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131   -1.3183    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913   -1.5262    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707   -1.2954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.8250   -0.3954    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.2661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391    0.0940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    1.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275   -0.6263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217   -0.9864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5649   -1.6555    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.2039    1.7412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5159   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8250   -0.3954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608    2.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1340   -1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219    0.1156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423    0.2813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643    0.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.4318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879   -1.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676   -1.4827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219    0.8399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756    1.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3103   -0.6047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5307   -0.4389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -1.9018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9752   -1.8471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7673   -2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4605    0.1062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7236   -1.5381    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 13  2  0  0  0  0
  3 15  1  0  0  0  0
  3 33  1  0  0  0  0
  4  5  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 31  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 17  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  3  0  0  0  0
 17 18  2  0  0  0  0
 18 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152944

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
425

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgQYCAAACBzh0gatgRLIEgjuGBF3VAgA8KBxCDhAUI0oSAgCNBJggQEEQAACFgDQUAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-hydroxy-2-thiazol-5-yl-ethyl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-hydroxy-2-(5-thiazolyl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-hydroxy-2-(1,3-thiazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-hydroxy-2-(1,3-thiazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-oxidanyl-2-(1,3-thiazol-5-yl)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-hydroxy-2-thiazol-5-yl-ethyl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N4O2S/c1-2-3-5-13(16-17-13)6-4-12(19)15-7-10(18)11-8-14-9-20-11/h1,8-10,18H,3-7H2,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
SIQUSPVBBQMGEG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
292.09939694

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
292.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC(C2=CN=CS2)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NCC(C2=CN=CS2)O

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.09939694

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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>
1  17  8
1  20  8
17  18  8
15  3  3
7  18  8
7  20  8

$$$$
