146153064
  -OEChem-06142410232D

 51 53  0     1  0  0  0  0  0999 V2000
    4.5388   -1.6908    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    1.6570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6759    2.0256    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    0.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.0693    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4280    4.8818    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7588    4.1387    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3701    1.6654    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7370    3.9308    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.8818    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.5291    2.9526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6880    4.2398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5780    2.6436    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9511   -0.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -1.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    0.3783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4511    0.6570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4312    3.5706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4190    1.3564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -2.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8171   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0850   -3.3818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -3.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3822    3.8796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -4.8818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3333    4.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6154    2.3386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1487    2.9310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1766    4.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3970    4.7872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4917    3.2576    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9584    2.6652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524    0.2608    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6012    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.7805    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2974   -0.2357    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8308    0.3566    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9426    3.1889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7222    3.0232    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8308    1.2506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -2.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -2.0718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3540   -3.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5481   -3.6918    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3311   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -5.5018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5711   -4.8818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9229    4.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 18  2  0  0  0  0
  3 20  2  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 35  1  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 13  1  0  0  0  0
  8 20  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  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 19  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 19 26  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 21 23  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 25  2  0  0  0  0
 23 46  1  0  0  0  0
 24 25  1  0  0  0  0
 24 47  1  0  0  0  0
 25 27  1  0  0  0  0
 26 28  3  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 27 50  1  0  0  0  0
 28 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153064

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
725

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABAAAAHgAYAAAADIjBmAQzAIPAAADKGiFSEAiCAAAgAAAIiIGIBIiIYDKA1TGUIAholyKIiAcYiMCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[4-methyl-2,5-dioxo-4-(p-tolyl)imidazolidin-1-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-[4-methyl-4-(4-methylphenyl)-2,5-dioxo-1-imidazolidinyl]acetamide

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

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

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-2-[4-methyl-4-(4-methylphenyl)-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-[2,5-diketo-4-methyl-4-(p-tolyl)imidazolidin-1-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N5O3/c1-4-5-10-20(23-24-20)11-12-21-16(26)13-25-17(27)19(3,22-18(25)28)15-8-6-14(2)7-9-15/h1,6-9H,5,10-13H2,2-3H3,(H,21,26)(H,22,28)

> <PUBCHEM_IUPAC_INCHIKEY>
DKVUIQQDEGVXRK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
381.18008961

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
381.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CC(=O)NCCC3(N=N3)CCC#C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)C2(C(=O)N(C(=O)N2)CC(=O)NCCC3(N=N3)CCC#C)C

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
381.18008961

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  16  3
15  21  8
15  22  8
21  23  8
22  24  8
23  25  8
24  25  8

$$$$
