146152608
  -OEChem-06142410212D

 46 48  0     1  0  0  0  0  0999 V2000
    5.6103   -1.0543    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059   -2.9341    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502   -3.6020    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -0.5162    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.7973    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564   -2.6235    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -1.6730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349   -2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -1.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    0.6405    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.9889    0.8467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028   -2.0854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.3100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    2.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.4067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.6020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813   -2.2916    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598   -2.4978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596   -1.5856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663   -1.0533    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037   -3.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613   -3.1573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -1.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   -2.0864    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7748    1.2298    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    0.7594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    0.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340   -1.5101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764   -1.7578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707   -0.0548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0968    0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0494    1.8463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1738    1.7989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    2.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709    3.9960    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.2220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0665   -2.6257    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  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 36  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 21  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  3  0  0  0  0
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152608

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAYAAAADQjBngQ/wPPMEADqGzV3VAiCgCAxAiAI2KE4ZJgIIOrA0ZGEIAhglgDIyAcQgIAOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-indol-1-yl-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(1-indolyl)-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-indol-1-yl-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-indol-1-yl-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-indol-1-yl-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-indol-1-yl-2-methyl-propionamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
IPFHWUHSCKTOHD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
322.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN1C=CC2=CC=CC=C21)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(CN1C=CC2=CC=CC=C21)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
58.8

> <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>
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  15  3
14  16  8
14  19  8
16  18  8
16  20  8
17  18  8
19  22  8
20  23  8
22  23  8
5  14  8
5  17  8

$$$$
