166417636
  -OEChem-06142410242D

 34 35  0     0  0  0  0  0  0999 V2000
    9.6308    2.0447    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.4398    0.4569    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.6628    1.7441    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6307    2.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6308    2.0447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7913    0.9968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8131    0.7888    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1275    0.0968    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1308   -0.4941    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    3.0447    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4823    0.0457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4333   -0.2633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7391   -0.6234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    0.4058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470   -1.6016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8707    0.7659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8217    0.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039   -2.2707    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6308    1.0447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1307   -0.4941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4608   -2.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1423   -0.8107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9219   -0.6450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4106   -0.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1643   -0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4676    0.9532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6879    0.7875    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2756   -2.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5219   -1.3693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2564   -0.5097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4952   -0.9957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1677    3.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0938    3.3547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 10  1  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 16  2  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 30  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  2  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 17  1  0  0  0  0
 17 19  2  0  0  0  0
 18 21  3  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166417636

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
583

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzsABgAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgQYQAAACAjB1gSFgRLIEAruGQVxVHjA8bBXCDgAQJWIBEAAQAIgwCAUAAgAFgCAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-sulfamoyl-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-sulfamoyl-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-sulfamoyl-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-sulfamoyl-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-sulfamoyl-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-sulfamoyl-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H13N5O3S2/c1-2-3-4-11(15-16-11)5-6-13-9(17)8-10(20-7-14-8)21(12,18)19/h1,7H,3-6H2,(H,13,17)(H2,12,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
YDAZWUCIYGYVBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.7

> <PUBCHEM_EXACT_MASS>
327.04598164

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13N5O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(SC=N2)S(=O)(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(SC=N2)S(=O)(=O)N

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.04598164

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
17  19  8
2  19  8
2  20  8
9  17  8
9  20  8

$$$$
