146152598
  -OEChem-06142410212D

 42 44  0     0  0  0  0  0  0999 V2000
    3.5544   -4.0594    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.2811   -0.2282    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.7336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6824    0.7898    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -2.4716    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -1.8838    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1724   -4.0594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.3214    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    2.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3203    4.2350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0946    1.5989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3148    4.3395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2756   -0.1237    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7215    5.2530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5544   -1.8838    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -0.9327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3634   -3.4716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8634   -5.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4512   -5.8194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1283    6.1666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8634   -5.0104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0445   -6.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0153    2.1657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9320    2.9584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3635    4.8534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7187    4.3850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5806    1.9456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6639    1.1529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2716    3.7210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9164    4.1895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2990    0.8546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9648   -2.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2279   -0.4311    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9652   -6.1661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -5.3734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    6.7330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990   -5.5120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4781   -6.4808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7923   -7.2994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6109   -6.9852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  2  0  0  0  0
  3  9  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 33  1  0  0  0  0
  6  7  1  0  0  0  0
  6 17  1  0  0  0  0
  6 19  1  0  0  0  0
  7 18  2  0  0  0  0
  8 19  2  0  0  0  0
  8 20  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 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
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 13 32  1  0  0  0  0
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 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 20 21  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 36  1  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
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 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152598

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
538

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAAB4AAAHgQYAAAADAjF3gSvkZLIEAjuGxV3dAiQ9Kl1ijgVELU4ZFiAIIpgyUAEhIgIHgLAAOEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(4-ethylthiazol-2-yl)pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-(4-ethyl-2-thiazolyl)-4-pyrazolecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(4-ethyl-1,3-thiazol-2-yl)pyrazole-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(4-ethylthiazol-2-yl)pyrazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H18N6OS/c1-3-5-6-16(20-21-16)7-8-17-14(23)12-9-18-22(10-12)15-19-13(4-2)11-24-15/h1,9-11H,4-8H2,2H3,(H,17,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YLOXUCSQGVPSIA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
342.12628039

> <PUBCHEM_MOLECULAR_FORMULA>
C16H18N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
342.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC1=CSC(=N1)N2C=C(C=N2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC1=CSC(=N1)N2C=C(C=N2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
113

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
342.12628039

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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  19  8
1  23  8
16  17  8
16  18  8
20  23  8
6  17  8
6  7  8
7  18  8
8  19  8
8  20  8

$$$$
