146152916
  -OEChem-06142410222D

 46 47  0     0  0  0  0  0  0999 V2000
    4.5981    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    1.0740    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962    1.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.0226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.3323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.8323    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    3.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -0.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    0.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    3.5477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.8574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -5.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -3.5231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  2  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  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 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 13  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 20  3  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 18 23  2  0  0  0  0
 18 37  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 20 46  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152916

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
464

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAEAAAAAAAAAAwAAAAAAAAAAABAAAAHgAYAAAADAzhmAYzBoLABADKGiFSEAgCCAAgIAAIiIEMCIgOJjKEsRqHOCCk1hGYqAecyGCOAAACAAAIAAAAAAQAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[2-(2,6-dimethylphenoxy)ethyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[2-(2,6-dimethylphenoxy)ethyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[2-(2,6-dimethylphenoxy)ethyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H23N3O2/c1-4-5-10-18(20-21-18)11-9-16(22)19-12-13-23-17-14(2)7-6-8-15(17)3/h1,6-8H,5,9-13H2,2-3H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
LBDYZAGFEBROBP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
313.17902698

> <PUBCHEM_MOLECULAR_FORMULA>
C18H23N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
313.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)OCCNC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)OCCNC(=O)CCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
63

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
313.17902698

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
15  16  8
15  17  8
16  18  8
17  19  8
18  23  8
19  23  8

$$$$
