166410051
  -OEChem-06142410242D

 46 48  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
    9.5453   -3.4597    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
    9.5453   -1.8503    0.0000 C   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
    8.5991   -2.1550    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
   10.1289   -2.6550    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
    8.5991   -3.1550    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
   10.3554   -1.2639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2380   -0.8987    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
   11.1289   -2.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.1550    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
    3.4030    2.8450    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
   10.7189   -1.7661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8576   -0.9003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9918   -0.7617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8280   -0.7081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0474   -0.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6480   -1.0892    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
   11.1289   -3.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7489   -2.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1289   -2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8450    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 18  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4 11  2  0  0  0  0
  4 13  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 39  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  2  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 17  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 19  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 20  2  0  0  0  0
 14 18  1  0  0  0  0
 14 21  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 16 36  1  0  0  0  0
 17 23  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 21 22  2  0  0  0  0
 21 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  3  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
166410051

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAQAAAAAwAAAAAAAAAEABAAAAHgAYAAAADgjBmAQzwILAAADqGyVyVAiCAAAkAgAIiIE4ZMgIIDKA1ZGEIQhglgCIyYcciMCPgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,3,3-trimethyl-indole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2,3,3-trimethyl-4-indolecarboxamide

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

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,3,3-trimethylindole-4-carboxamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,3,3-trimethyl-indole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N4O/c1-5-6-10-19(22-23-19)11-12-20-17(24)14-8-7-9-15-16(14)18(3,4)13(2)21-15/h1,7-9H,6,10-12H2,2-4H3,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
GUYPCRGFUANTFT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
322.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC2=CC=CC(=C2C1(C)C)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC2=CC=CC(=C2C1(C)C)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
66.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
322.17936134

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
13  20  8
14  21  8
20  22  8
21  22  8
8  13  8
8  14  8

$$$$
