146153016
  -OEChem-06142410232D

 47 49  0     1  0  0  0  0  0999 V2000
    2.4608    2.1253    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    5.4040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3031    0.1607    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7208    0.8652    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    3.4040    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1694   -2.1732    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2739   -3.1677    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2208    2.4040    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.4118    1.8162    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0298    1.8162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7208    0.8652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    3.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3086    0.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0829   -2.5799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9019   -0.8574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4897   -1.6664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3548    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0868    4.9040    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6707   -3.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652   -3.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2530   -4.0934    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8408   -4.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6684    2.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3148    2.4286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5962    1.5641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3398    2.3532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1144    0.7363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7856    0.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    4.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    3.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    3.3214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    4.0117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3879   -0.5107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4712   -1.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0037   -2.0131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9204   -1.2204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1428    5.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7442    4.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    4.7964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2989    5.4866    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.7104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1134   -3.6607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8416   -3.9849    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2225   -3.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4943   -2.6884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2052   -5.4040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  9  1  1  1  0  0  0
  1 42  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 14  2  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 14  1  0  0  0  0
  8  5  1  6  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  2  0  0  0  0
  6 15  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  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 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 18  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 13 19  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  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 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 22  1  0  0  0  0
 21 45  1  0  0  0  0
 21 46  1  0  0  0  0
 22 23  3  0  0  0  0
 23 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146153016

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
515

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAsAAAAAAAAAAAAAAAAHgAICAAACDzhgAYBAAMABgBKGAEQEAgAAAAAAAAAAAEIAAACUBIAwAAXQAACBgCQAAEciACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3R,4R)-3-hydroxy-4-morpholino-pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-[(3R,4R)-3-hydroxy-4-(4-morpholinyl)-1-pyrrolidinyl]-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3<I>R</I>,4<I>R</I>)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3R,4R)-3-hydroxy-4-morpholin-4-ylpyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-[(3R,4R)-3-morpholin-4-yl-4-oxidanyl-pyrrolidin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-[(3R,4R)-3-hydroxy-4-morpholino-pyrrolidino]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N4O3/c1-2-3-5-16(17-18-16)6-4-15(22)20-11-13(14(21)12-20)19-7-9-23-10-8-19/h1,13-14,21H,3-12H2/t13-,14-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XFZKNFCINGOOSJ-ZIAGYGMSSA-N

> <PUBCHEM_XLOGP3_AA>
-0.2

> <PUBCHEM_EXACT_MASS>
320.18484064

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
320.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)N2CC(C(C2)O)N3CCOCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)N2C[C@H]([C@@H](C2)O)N3CCOCC3

> <PUBCHEM_CACTVS_TPSA>
77.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
320.18484064

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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>
9  1  5
8  5  6

$$$$
