167946484
  -OEChem-06142410252D

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    7.5771    0.4010    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0084   -0.4651    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    8.2110   -2.6971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0771   -3.1971    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5472    0.0349    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5472   -0.9651    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.5962    0.3439    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    8.5771   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    2.4540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6473    2.9892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5771   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5771   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5771   -1.3311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.0592   -1.5841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8484   -1.8405    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0308    0.6489    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2424    0.9066    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.4775    3.7868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6847   -0.7205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  9  1  0  0  0  0
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  3 14  1  0  0  0  0
  4  5  2  0  0  0  0
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  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
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 11 34  1  0  0  0  0
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 21 23  2  0  0  0  0
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 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
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 25 26  3  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
167946484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
609

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAEAAAAWLAAAAwAAAAAAAWAAABAAAAHgAIAAAADSjBmAQzAIMAAADKGiFSEAiCAAAgAAAIiAEIBIgIIDKA0RGEIAhghgCIiAcciMCOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)-1-propanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methyl-3-phenyl-1,3,3<I>a</I>,4,6,6<I>a</I>-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-1-(2-methyl-3-phenyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O/c1-3-4-11-21(22-23-21)12-10-19(26)25-14-17-13-24(2)20(18(17)15-25)16-8-6-5-7-9-16/h1,5-9,17-18,20H,4,10-15H2,2H3

> <PUBCHEM_IUPAC_INCHIKEY>
IGPYVVOODXVYCI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
350.21066147

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O

> <PUBCHEM_MOLECULAR_WEIGHT>
350.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CC2CN(CC2C1C3=CC=CC=C3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CC2CN(CC2C1C3=CC=CC=C3)C(=O)CCC4(N=N4)CCC#C

> <PUBCHEM_CACTVS_TPSA>
48.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
350.21066147

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
12  16  8
12  17  8
16  21  8
17  22  8
21  23  8
22  23  8
6  10  3
7  9  3
8  12  3

$$$$
