146149850
  -OEChem-06142410202D

 37 39  0     0  0  0  0  0  0999 V2000
   10.2593   -1.7887    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.5783    1.4727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9024    2.9626    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8159    2.5559    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1770    0.4546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.3284   -2.4610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.6374   -1.5100    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069    1.9681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5947    1.1591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0124    1.8636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5892    1.2636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6056    0.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1715    0.5591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6111    0.8455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7593   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7593   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0683   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4503   -1.2010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0194   -1.5100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3284   -2.4610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6166    0.7410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8284   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0374    0.8873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    0.5631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556    2.4821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4108    2.0136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1465    1.5354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4183    1.8596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5624    0.3315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2072    0.8000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9248   -0.1118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1237    0.2517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8606   -1.3925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9640   -2.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8284   -0.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6928   -2.9626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6  7  1  0  0  0  0
  6 20  1  0  0  0  0
  6 37  1  0  0  0  0
  7 22  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 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  1  0  0  0  0
 14 21  3  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 17  2  0  0  0  0
 16 32  1  0  0  0  0
 17 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 20  2  0  0  0  0
 19 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 36  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149850

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
493

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoABAAAAAAAAAAAAAEAAAAWJAAAAAAAAAAAAAAAAB4AAAHgQYAAAADAjF2gS9gZLjAAjuGjF3UAiTBIAkiBBQubkoRNgIILKg1VGEpQhgngCoyYcYCAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-(1H-pyrazol-4-yl)-3-thiophenecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1<I>H</I>-pyrazol-4-yl)thiophene-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-(1H-pyrazol-4-yl)thiophene-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H15N5OS/c1-2-3-4-15(19-20-15)5-6-16-14(21)11-7-13(22-10-11)12-8-17-18-9-12/h1,7-10H,3-6H2,(H,16,21)(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
WLFUJWBICLXRPF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
313.09973129

> <PUBCHEM_MOLECULAR_FORMULA>
C15H15N5OS

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CSC(=C2)C3=CNN=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=CSC(=C2)C3=CNN=C3

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.09973129

> <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>
1  17  8
1  18  8
15  16  8
15  18  8
16  17  8
19  20  8
19  22  8
6  20  8
6  7  8
7  22  8

$$$$
