146152626
  -OEChem-06142410212D

 41 42  0     0  0  0  0  0  0999 V2000
    9.2470    0.9510    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3199    1.4362    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3417    1.6442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0881   -0.3361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2855   -1.6442    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0945   -1.0564    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7855   -0.1053    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6507    0.6931    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3939    0.0240    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7823   -0.6963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6997    0.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3449    0.3330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5254   -1.3654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0391   -0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1131   -1.4394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4514    0.0469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4918   -0.5941    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4765   -1.0564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5407   -0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7855   -0.1053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5896   -1.2121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9053   -0.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6850   -0.5235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6134    0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0801    0.4057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8335    0.7147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0539    0.8804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0369   -1.7471    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8165   -1.9128    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9592   -0.9426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6524   -1.0245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6983   -1.9002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5739   -1.8543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9122   -0.3680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8663    0.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9907    0.4617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5781   -1.2080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1114   -0.6157    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4211    0.3963    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6842   -1.2480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4037    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  3  2  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5  6  1  0  0  0  0
  5 18  2  0  0  0  0
  6  7  1  0  0  0  0
  6 40  1  0  0  0  0
  7 20  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  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 19  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 20  1  0  0  0  0
 19 21  3  0  0  0  0
 20 39  1  0  0  0  0
 21 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152626

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
457

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzoAAAAAAAAAAAAAAAEAAAAWAAAAAAAAAAAAAAAAABgAAAHgAYAAAADgjBlgQvgBLCAADqGRV3UAgABAQgkgAQMIE4cAgAYBIA0QCEAAAAlgCAQAEcAQANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,2-dimethyl-3-(2H-triazol-4-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-2,2-dimethyl-3-(2H-triazol-4-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,2-dimethyl-3-(2<I>H</I>-triazol-4-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,2-dimethyl-3-(2H-triazol-4-yl)propanamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2,2-dimethyl-3-(2H-triazol-4-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H20N6O/c1-4-5-6-14(18-19-14)7-8-15-12(21)13(2,3)9-11-10-16-20-17-11/h1,10H,5-9H2,2-3H3,(H,15,21)(H,16,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
QIYQCOMAVZHKQX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
288.16985928

> <PUBCHEM_MOLECULAR_FORMULA>
C14H20N6O

> <PUBCHEM_MOLECULAR_WEIGHT>
288.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(CC1=NNN=C1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(CC1=NNN=C1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.16985928

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
18  20  8
5  18  8
5  6  8
6  7  8
7  20  8

$$$$
