146153055
  -OEChem-06142410232D

 42 44  0     0  0  0  0  0  0999 V2000
    7.2641    1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2282    1.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2282    1.0210    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    1.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4603   -1.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1342    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3263   -2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4637   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2607   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2048   -0.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8063    0.2376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3947    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5976    0.6299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9837   -1.2373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3822   -1.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9996   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7966   -0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    1.4879    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8632   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 17  2  0  0  0  0
  3 20  2  0  0  0  0
  4  5  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 37  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 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 18  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 16 21  2  0  0  0  0
 18 25  3  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 38  1  0  0  0  0
 22 24  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  2  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153055

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAA8QAAAAAAAAACxAAAAHgAYAAAADAjBmAQxAILiAADKGiFSEAiCAAAkAAAaqIGIBMgIYDKA1TGUIQhglgCIiYcdiICOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,4-dioxo-3<I>H</I>-phthalazin-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,4-dioxo-3H-phthalazin-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1,4-bis(oxidanylidene)-3H-phthalazin-2-yl]-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-(1,4-diketo-3H-phthalazin-2-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17N5O3/c1-2-3-8-17(20-21-17)9-10-18-14(23)11-22-16(25)13-7-5-4-6-12(13)15(24)19-22/h1,4-7H,3,8-11H2,(H,18,23)(H,19,24)

> <PUBCHEM_IUPAC_INCHIKEY>
DCVUUTXUYQBPFU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
339.13313942

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17N5O3

> <PUBCHEM_MOLECULAR_WEIGHT>
339.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2C(=O)C3=CC=CC=C3C(=O)N2

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)CN2C(=O)C3=CC=CC=C3C(=O)N2

> <PUBCHEM_CACTVS_TPSA>
103

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.13313942

> <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>
16  17  8
16  19  8
16  21  8
19  20  8
19  22  8
21  23  8
22  24  8
23  24  8
7  17  8
7  8  8
8  20  8

$$$$
