146152592
  -OEChem-06142410212D

 46 48  0     0  0  0  0  0  0999 V2000
    5.6103    1.2513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6502    3.7990    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9059    3.1312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    0.7133    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.2097    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8564    2.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458    1.8700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8349    3.0267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673    1.6638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028    2.2824    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.6497    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.6002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -0.4435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4813    2.4886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4598    2.6949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5663    1.2503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1596    1.7826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3613    3.3544    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6037    3.6020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467    2.2834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534    1.7511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9764    1.9548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7340    1.7072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6707    0.2518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -0.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -0.5624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880   -1.0632    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812   -0.5308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819   -2.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -3.7990    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0665    2.8227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  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 15  1  0  0  0  0
  4 33  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  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 10  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 20  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  2  0  0  0  0
 16 19  2  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 18 23  1  0  0  0  0
 19 22  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  3  0  0  0  0
 21 22  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 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>
146152592

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
529

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAYAAAADAjBngQ/wPLJkADqGzV3VAiCgCAxAiAI2aE4ZJgIIPLA0ZGEIAhglgDIyAcYicCOgAAAQAASAAAAAACAACQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4-methyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-3-(4-methyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4-methyl-1<I>H</I>-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4-methyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-3-(4-methyl-1H-indol-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(4-methyl-1H-indol-3-yl)propionamide

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

> <PUBCHEM_IUPAC_INCHIKEY>
XERKRMOLNNBSEO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
322.17936134

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
322.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C2C(=CC=C1)NC=C2CCC(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C2C(=CC=C1)NC=C2CCC(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
69.6

> <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>
12  14  8
12  17  8
14  16  8
14  18  8
16  19  8
18  21  8
19  22  8
21  22  8
5  16  8
5  17  8

$$$$
