146152593
  -OEChem-06142410212D

 38 39  0     0  0  0  0  0  0999 V2000
    4.3634    4.3523    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634    1.8134    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811    1.1089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634    4.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634    4.3523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -1.8529    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.0909    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    5.3523    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -2.4407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013   -1.6317    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203   -3.3543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946   -0.7181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148   -3.4588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756    1.0044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634    1.8134    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215   -4.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724    2.7645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283   -5.2859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294    5.8523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320   -2.0777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153   -1.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187   -3.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635   -3.9728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639   -0.2722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806   -1.0648    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164   -3.3088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716   -2.8403    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648    2.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621    2.9561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8265    5.6623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804   -5.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5395    5.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664    6.1623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9194    6.3892    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  9  1  0  0  0  0
  1 18  1  0  0  0  0
  2 16  1  0  0  0  0
  2 20  1  0  0  0  0
  3 15  2  0  0  0  0
  6  7  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  8 31  1  0  0  0  0
  9 22  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  1  0  0  0  0
 12 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 17  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 16  1  0  0  0  0
 16 19  2  0  0  0  0
 17 21  3  0  0  0  0
 18 19  1  0  0  0  0
 18 20  2  0  0  0  0
 19 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 35  1  0  0  0  0
 22 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152593

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
597

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsABgAAAAAAAAAAAAEAAAASAAAAAAAAAAAAAAAAABgAAAHgQYQAAACAjF0ASzAYLAAArOGCFSEHjDAJAkCBBAiJkIBMgIIDKg1RGEAQhglgCoiYcYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methylsulfamoyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-(methylsulfamoyl)-2-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methylsulfamoyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methylsulfamoyl)thiophene-2-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-(methylsulfamoyl)thiophene-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H16N4O3S2/c1-3-4-5-13(16-17-13)6-7-15-12(18)11-8-10(9-21-11)22(19,20)14-2/h1,8-9,14H,4-7H2,2H3,(H,15,18)

> <PUBCHEM_IUPAC_INCHIKEY>
VZHFSPLSINUJHI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
340.06638273

> <PUBCHEM_MOLECULAR_FORMULA>
C13H16N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
340.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNS(=O)(=O)C1=CSC(=C1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
340.06638273

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
16  19  8
18  19  8
18  20  8
2  16  8
2  20  8

$$$$
