146152604
  -OEChem-06142410212D

 44 45  0     0  0  0  0  0  0999 V2000
    5.0032    2.4773    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.7281   -0.4301    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801   -3.2863    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8110   -2.5432    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.0699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5032    0.9385    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7891   -2.3353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -1.3571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7402   -2.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6302   -1.0481    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4833   -1.9751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4712    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    1.2172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    1.5262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0032    2.4773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4344   -2.2842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5352    0.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4154    3.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3855   -2.5932    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2009   -1.3355    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6675   -0.7431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4491   -3.1917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2288   -3.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0106   -1.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5439   -1.6621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7744   -1.4277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9948   -1.5934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8830    0.3449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2039    0.8024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8829    1.2389    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3496    1.8312    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9288    0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4063   -0.3674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1417    0.1102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4149    2.3471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5392    2.3012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    1.4256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    3.6507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0510    3.7879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9138    2.9219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9751   -2.7848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  5 31  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 18  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 14 16  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 17  2  0  0  0  0
 17 21  1  0  0  0  0
 18 22  3  0  0  0  0
 19 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152604

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
476

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgQYAAAADQjB1gQDgRLIEAjuGQVwVAgA8KBhCDgAGJU4QAgAIApgwAAEAAAgFgDoCAMQAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-isopropyl-5-methyl-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(5-methyl-4-propan-2-yl-2-thiazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-(5-methyl-4-propan-2-yl-1,3-thiazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(4-isopropyl-5-methyl-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H22N4OS/c1-5-6-7-16(19-20-16)8-9-17-13(21)10-14-18-15(11(2)3)12(4)22-14/h1,11H,6-10H2,2-4H3,(H,17,21)

> <PUBCHEM_IUPAC_INCHIKEY>
WEYVHBQKMZYJIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
318.15143251

> <PUBCHEM_MOLECULAR_FORMULA>
C16H22N4OS

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(N=C(S1)CC(=O)NCCC2(N=N2)CCC#C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(N=C(S1)CC(=O)NCCC2(N=N2)CCC#C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
95

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.15143251

> <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  16  8
1  17  8
15  17  8
6  15  8
6  16  8

$$$$
