146152638
  -OEChem-06142410212D

 45 46  0     1  0  0  0  0  0999 V2000
    5.4543   -1.8500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -2.5494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575   -0.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2937   -1.8021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2719   -1.5942    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.9021    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6453   -1.2622    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9543   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633   -1.2622    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9543   -0.3112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6028   -0.8510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6942   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6517   -0.5420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2144   -1.5712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9086   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3459   -0.1819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1380    0.7963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1590    0.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8811    1.4654    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6243    2.1345    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5483   -1.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0191    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3478   -0.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3603   -1.8746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5607   -0.1823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8895    0.3054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2056   -1.9530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9853   -2.1187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9428    0.0054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1631   -0.1603    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6175   -1.7586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3971   -1.5928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6744   -0.7077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9207    0.0504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8286   -0.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8094    1.3221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5631    0.5640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.4027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.8008    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7654   -0.0529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2879    0.6825    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5525    0.2049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0850    2.5494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 14  2  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4  5  2  0  0  0  0
  4 11  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  6  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  6  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 21  3  0  0  0  0
 21 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152638

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
446

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAEAAAASAAAAAAAAAAAAAAAAAAAAAAHgAYAAAACBzhgAYDAAPABABKGAEQEAoAAAAAAAAAAIFIAAACABIAwAQHAAAEFgCQAAGYHAJAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R,5S)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(dimethylamino)methyl]tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R,5S)-N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-[(dimethylamino)methyl]-2-oxolanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(2<I>R</I>,5<I>S</I>)-<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
(2R,5S)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R,5S)-N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-[(dimethylamino)methyl]oxolane-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R,5S)-N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-[(dimethylamino)methyl]tetrahydrofuran-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24N4O2/c1-4-5-8-15(17-18-15)9-10-16-14(20)13-7-6-12(21-13)11-19(2)3/h1,12-13H,5-11H2,2-3H3,(H,16,20)/t12-,13+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
YGDDHWUEWXSOOR-QWHCGFSZSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
292.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
292.38

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC1CCC(O1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)C[C@@H]1CC[C@@H](O1)C(=O)NCCC2(N=N2)CCC#C

> <PUBCHEM_CACTVS_TPSA>
66.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
292.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
7  12  6
9  14  6

$$$$
