146152582
  -OEChem-06142410202D

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    4.7771   -2.3235    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0993   -0.3589    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -2.6023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3804    3.5974    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2759    2.6029    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6981    0.6591    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    3.1907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5170   -1.0634    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8791    2.3817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5170   -1.0634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2080   -2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0602    4.1043    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2859    1.4682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8260   -2.0145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1048   -0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -3.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0657    4.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -4.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1510   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8830   -5.1023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6589    5.1223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -5.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -6.6023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2522    6.0359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1294   -1.1604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4484    2.8277    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3651    2.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5818   -0.4468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9106   -0.9345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6416   -1.7623    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8980   -2.5514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6618    4.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0169    4.7227    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7166    1.0222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7999    1.8148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0815    0.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4641    4.0588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1089    3.5903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -3.7923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141   -5.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4200   -5.4123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3970   -6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0170   -7.2223    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6370   -6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.6023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  2  0  0  0  0
  3 11  1  0  0  0  0
  3 14  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 37  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
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  9 27  1  0  0  0  0
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 10 11  1  0  0  0  0
 10 29  1  0  0  0  0
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 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
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 18 20  1  0  0  0  0
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 19 41  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 43  1  0  0  0  0
 22 25  3  0  0  0  0
 23 24  1  0  0  0  0
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 24 45  1  0  0  0  0
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 25 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152582

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
592

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAWAAAAAwAAAAAAAAAAABAAAAHgAYAAAADQjBmAQzwIPAAADKGiVSUAiCAAAhAgAIiIEIZIgIIDrI0ZGEIAhglgDIyAcUgAAOCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-oxo-1-(p-tolyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-1-(4-methylphenyl)-2-oxo-3-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(4-methylphenyl)-2-oxopyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-1-(4-methylphenyl)-2-oxidanylidene-pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-2-keto-1-(p-tolyl)pyrrolidine-3-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H22N4O2/c1-3-4-10-19(21-22-19)11-12-20-17(24)16-9-13-23(18(16)25)15-7-5-14(2)6-8-15/h1,5-8,16H,4,9-13H2,2H3,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
CQJYOJMZSZNLOE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
338.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C19H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
338.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)N2CCC(C2=O)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)N2CCC(C2=O)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
74.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
338.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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  18  8
16  19  8
18  20  8
19  21  8
20  23  8
21  23  8
8  15  3

$$$$
