146149774
  -OEChem-06142410192D

 54 56  0     1  0  0  0  0  0999 V2000
    9.4651   -0.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.8232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.1768    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.8232    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0010    3.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5010    4.0428    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6286   -3.8177    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8195   -2.4164    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5991   -1.3232    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0010    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -3.8232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -4.3232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6504   -4.0256    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3717   -4.4868    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1504   -3.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.6768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    4.1768    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -3.1732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.7032    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1225   -0.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5210   -1.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    2.2845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.5942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    4.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    4.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4776    1.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0791    2.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9417   -1.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5432   -0.7406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8546   -3.7155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2531   -4.4058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2700    0.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    2.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    2.7019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0212   -4.8601    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8681   -4.6332    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6412   -3.7862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3982   -4.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9568   -4.9476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8324   -4.9017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7866   -4.0261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5338   -3.0948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.4868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 17  2  0  0  0  0
  3 21  2  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  1  0  0  0  0
  5 21  1  0  0  0  0
  5 43  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 12  1  0  0  0  0
  8 15  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 15  2  0  0  0  0
  9 26  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 29  1  1  0  0  0
 11 13  1  1  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 22  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
 18 21  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 20 41  1  0  0  0  0
 20 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 23 47  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 24 49  1  0  0  0  0
 25 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  3  0  0  0  0
 28 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146149774

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAABgAAAHgAYAAAACDzhgwYvkBfMFADqGBM3dAoAgC0REqAJQIF4MACCSBIAyAQXAAAKFgKQACEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,3R)-4-ethyl-3-(1-methylimidazol-2-yl)-5-oxo-morpholin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-[[(2R,3R)-4-ethyl-3-(1-methyl-2-imidazolyl)-5-oxo-2-morpholinyl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-[[(2<I>R</I>,3<I>R</I>)-4-ethyl-3-(1-methylimidazol-2-yl)-5-oxomorpholin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,3R)-4-ethyl-3-(1-methylimidazol-2-yl)-5-oxomorpholin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-[[(2R,3R)-4-ethyl-3-(1-methylimidazol-2-yl)-5-oxidanylidene-morpholin-2-yl]methyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-[[(2R,3R)-4-ethyl-5-keto-3-(1-methylimidazol-2-yl)morpholin-2-yl]methyl]propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H26N6O3/c1-4-6-8-19(22-23-19)9-7-15(26)21-12-14-17(18-20-10-11-24(18)3)25(5-2)16(27)13-28-14/h1,10-11,14,17H,5-9,12-13H2,2-3H3,(H,21,26)/t14-,17+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
PCCDTEXWRYABEQ-PBHICJAKSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
386.20663871

> <PUBCHEM_MOLECULAR_FORMULA>
C19H26N6O3

> <PUBCHEM_MOLECULAR_WEIGHT>
386.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(C(OCC1=O)CNC(=O)CCC2(N=N2)CCC#C)C3=NC=CN3C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1[C@@H]([C@H](OCC1=O)CNC(=O)CCC2(N=N2)CCC#C)C3=NC=CN3C

> <PUBCHEM_CACTVS_TPSA>
101

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.20663871

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  29  5
11  13  5
24  26  8
8  15  8
8  24  8
9  15  8
9  26  8

$$$$
