146152596
  -OEChem-06142410212D

 43 45  0     0  0  0  0  0  0999 V2000
    4.3634   -3.6023    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -2.0145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3634   -3.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3634   -3.6023    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -4.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2294   -6.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4974   -6.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -6.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    4.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    4.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.5618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7621   -2.2061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -4.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -4.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7664   -6.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9605   -6.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -7.2223    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 17  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  1  0  0  0  0
  2 17  1  0  0  0  0
  3 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  8 35  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 16  1  0  0  0  0
 15 23  3  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 26  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152596

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
693

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAEAAAASAAAAAwAAAAAAAAAAABwAAAHgQYAAAACAjB0AQxAYLAAArOGCFSEHjDAYAkCBBIiJkIBMgIIDKg1RGEIQhglgCoiYcYAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17N3O3S2/c1-2-3-11-18(20-21-18)12-13-19-17(22)15-9-10-16(25-15)26(23,24)14-7-5-4-6-8-14/h1,4-10H,3,11-13H2,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
YAUOIUFBBDISGP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
387.07113376

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=C(S2)S(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CC=C(S2)S(=O)(=O)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
125

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.07113376

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  18  8
17  19  8
18  19  8
2  16  8
2  17  8
20  21  8
20  22  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$
