146152647
  -OEChem-06142410212D

 35 37  0     0  0  0  0  0  0999 V2000
    8.5991   -0.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    2.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    3.2110    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -1.8503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5453   -3.4597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1289   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    3.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    0.7624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    3.3200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    0.7373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    1.4276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    1.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379   -1.2609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7379   -4.0491    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7489   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 11  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 18  1  0  0  0  0
  6 14  2  0  0  0  0
  6 20  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 17  2  0  0  0  0
 16 21  3  0  0  0  0
 17 19  1  0  0  0  0
 17 31  1  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152647

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
475

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzoAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAFgB4AAAHgAYAAAACAjBlgQ90LbIEADqGTV3dAiShC83kqAd2KG4dNiIaPrA3bGUoYhgngLIyWcYCAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-4-pyrrolo[2,1-f][1,2,4]triazinecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]pyrrolo[2,1-f][1,2,4]triazine-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H14N6O/c1-2-3-6-14(18-19-14)7-8-15-13(21)12-11-5-4-9-20(11)17-10-16-12/h1,4-5,9-10H,3,6-8H2,(H,15,21)

> <PUBCHEM_IUPAC_INCHIKEY>
URZNVGPLOLOWPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
282.12290909

> <PUBCHEM_MOLECULAR_FORMULA>
C14H14N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
282.30

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=NC=NN3C2=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=NC=NN3C2=CC=C3

> <PUBCHEM_CACTVS_TPSA>
84

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
282.12290909

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
14  15  8
15  17  8
17  19  8
18  19  8
5  15  8
5  18  8
5  7  8
6  14  8
6  20  8
7  20  8

$$$$
