146149844
  -OEChem-06142410202D

 44 46  0     0  0  0  0  0  0999 V2000
    7.0562    1.6221    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5529    2.5700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4656    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0882    0.9227    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5562    3.1609    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.6252    2.4886    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1252    0.9498    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4343    1.9009    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9782   -0.6735    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292   -0.3645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7702   -1.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1371    0.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5134   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9684    3.9700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2961    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5562    3.1609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3055   -3.2989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3751    4.8835    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9738    3.8654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8652    2.2099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8162    1.9009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0976   -4.2770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1252    0.9498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0155   -0.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5488   -0.3861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1954   -1.4194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4417   -2.1774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0508    1.2277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5175    0.6353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0882   -2.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8419   -1.7950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5489    0.5078    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5850    4.0348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9415    4.6313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6273    5.4499    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8087    5.1357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9090    4.4820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3572    3.8006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0387    3.2488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9686   -4.8835    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6252    3.1086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4897    0.4482    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  5 34  1  0  0  0  0
  6 17  1  0  0  0  0
  6 22  2  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  2  0  0  0  0
  8 25  1  0  0  0  0
  9 25  2  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 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 19  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  1  0  0  0  0
 17 18  2  0  0  0  0
 19 24  3  0  0  0  0
 20 36  1  0  0  0  0
 20 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 24 42  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149844

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
566

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAEAAAAWLAAAAAAAAAAAAAAAAB4AAAHgQYAAAADQjB1wQHkRbrEAjuGQdxdAiQ8Kv1iLgVeJU4REiAaBpgyAAUAYhgHgLoCUMYAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-isopropyl-2-(1H-1,2,4-triazol-5-yl)thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-propan-2-yl-2-(1H-1,2,4-triazol-5-yl)-5-thiazolecarboxamide

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-4-isopropyl-2-(1H-1,2,4-triazol-5-yl)thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H19N7OS/c1-4-5-6-16(22-23-16)7-8-17-14(24)12-11(10(2)3)20-15(25-12)13-18-9-19-21-13/h1,9-10H,5-8H2,2-3H3,(H,17,24)(H,18,19,21)

> <PUBCHEM_IUPAC_INCHIKEY>
FUIARXIAAVIRJA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
357.13717943

> <PUBCHEM_MOLECULAR_FORMULA>
C16H19N7OS

> <PUBCHEM_MOLECULAR_WEIGHT>
357.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(SC(=N1)C2=NC=NN2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(SC(=N1)C2=NC=NN2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
137

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
357.13717943

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  18  8
1  22  8
17  18  8
6  17  8
6  22  8
7  23  8
7  9  8
8  23  8
8  25  8
9  25  8

$$$$
