146152933
  -OEChem-06142410222D

 49 52  0     1  0  0  0  0  0999 V2000
    6.0010    0.6377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    1.6030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2251    3.6723    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.6377    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010   -3.2284    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010   -2.3623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    3.0037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8671    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6377    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.5991    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.6377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    3.1377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.1168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    3.1585    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.3623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7066    1.5388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8420    3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8921    3.4022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2844    2.3497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7594    1.5271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    1.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.3277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.7797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905   -1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791   -1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776   -0.7547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365   -3.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335   -3.3373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.2577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3402    1.5332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    2.2230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7420    3.0524    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3402    3.7422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.6723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 21  1  0  0  0  0
  3 24  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 32  1  0  0  0  0
 11 16  2  0  0  0  0
 11 17  1  0  0  0  0
 12 14  1  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 15  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  1  0  0  0  0
 16 38  1  0  0  0  0
 17 20  2  0  0  0  0
 17 39  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 21  2  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 22 25  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  3  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152933

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
601

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAAAAAAAAAAAAAGCAAAAAAAAA0QAAAAAAAAACRAAAAHgAYAAAADSzhmAYxBoLABADKGiFSEAiCCAAgIAAIiIEOjIgNJjKEsRuGOCrk1hGKqAe82POOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H23N3O3/c1-2-3-9-20(22-23-20)10-8-18(24)21-19(14-4-5-14)15-6-7-16-17(13-15)26-12-11-25-16/h1,6-7,13-14,19H,3-5,8-12H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
IQMZOGRWKTYUOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
353.17394160

> <PUBCHEM_MOLECULAR_FORMULA>
C20H23N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
353.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(C2CC2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC(C2CC2)C3=CC4=C(C=C3)OCCO4

> <PUBCHEM_CACTVS_TPSA>
72.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
353.17394160

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
11  16  8
11  17  8
16  19  8
17  20  8
19  21  8
20  21  8
10  4  3

$$$$
