146152594
  -OEChem-06142410212D

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    6.5035   -1.8559    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6374   -2.3558    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8562   -1.3912    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2163    0.3031    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3610    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7431    0.6919    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2382    0.5110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9292    1.4620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.3111    3.3641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6375   -4.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5035   -4.8559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.1099   -0.9848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8845    0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6281   -0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3789   -0.1570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1225    0.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4184    1.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5886    1.1437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6312    0.7638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.2603    3.1096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0946    2.3299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1005   -3.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9064   -3.0459    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6928    2.8756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.8835   -5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5035   -6.4759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1235   -5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5015    5.8559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
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 22 47  1  0  0  0  0
 23 24  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
146152594

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
724

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAEAAAAYAAAAAwAAAAAAAAAAABAAAAHgQYAAAADAjB2AQzAYLAAArKGiFSEHhCAAAgCBAIiJkIAIgIIDKg0RCEIAAglgCoiAcYiAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-(p-tolylsulfonyl)cyclopentanecarboxamide

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-1-tosyl-cyclopentanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O3S/c1-3-4-13-20(22-23-20)14-15-21-18(24)19(11-5-6-12-19)27(25,26)17-9-7-16(2)8-10-17/h1,7-10H,4-6,11-15H2,2H3,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
KLERTFBYZKBXRV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
387.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)C2(CCCC2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)C2(CCCC2)C(=O)NCCC3(N=N3)CCC#C

> <PUBCHEM_CACTVS_TPSA>
96.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
14  19  8
14  20  8
19  22  8
20  23  8
22  24  8
23  24  8

$$$$
