169211407
  -OEChem-04242409492D

 44 47  0     1  0  0  0  0  0999 V2000
    2.0000    0.7015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347   -1.5306    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9347    0.2015    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -0.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4347   -0.6645    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2015    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9049   -0.1645    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.9049   -1.1645    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.9538    0.1445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -1.4736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511    0.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8511   -1.4693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4347   -0.6645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.2015    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3660    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    2.0675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9347   -1.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8660    2.9335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    3.7996    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4347   -2.3966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9347   -3.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060    0.6855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9060   -2.0145    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060    0.7109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169    0.4545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4169   -1.7836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -2.0400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885    0.4494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000    0.7071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6000   -2.0362    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3885   -1.7785    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4649    1.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.5306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5173   -1.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8270   -0.9200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4860    2.9335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    4.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2447   -3.7996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 20  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 14  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 26  1  6  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 27  1  6  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 17 18  2  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
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 23  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 25  3  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
169211407

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAFgAAAWLAAAAwAAAAAAAWAAABAAAAHgAEAAAADQDhmAYxCIMQBADIGiBCGACCAAAgAAAoiAAIDIiIJiKA0RGMMAhsxgOIiAeQwCAOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
prop-2-ynyl (3aR,6aS)-2-(3-phenyloxaziridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
(3aR,6aS)-2-[oxo-(3-phenyl-2-oxaziridinyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid prop-2-ynyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
prop-2-ynyl (3<I>a</I><I>R</I>,6<I>a</I><I>S</I>)-2-(3-phenyloxaziridine-2-carbonyl)-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
prop-2-ynyl (3aR,6aS)-2-(3-phenyloxaziridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
prop-2-ynyl (3aR,6aS)-2-[(3-phenyl-1,2-oxaziridin-2-yl)carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3aR,6aS)-2-(3-phenyloxaziridine-2-carbonyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylic acid propargyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O4/c1-2-8-24-18(23)20-11-14-9-19(10-15(14)12-20)17(22)21-16(25-21)13-6-4-3-5-7-13/h1,3-7,14-16H,8-12H2/t14-,15+,16?,21?

> <PUBCHEM_IUPAC_INCHIKEY>
HGRIMRFBQDCUTJ-MEWABEDBSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
341.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
341.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCOC(=O)N1CC2CN(CC2C1)C(=O)N3C(O3)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCOC(=O)N1C[C@H]2CN(C[C@H]2C1)C(=O)N3C(O3)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
65.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <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>
16  17  3
17  18  8
17  19  8
18  21  8
19  22  8
21  23  8
22  23  8
8  26  6
9  27  6

$$$$
