135258339
  -OEChem-06142410192D

 51 54  0     1  0  0  0  0  0999 V2000
    7.8100    0.1625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6204   -3.2524    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -0.8375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9440   -0.3375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8100   -1.5696    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2439   -0.6686    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -2.6930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100    0.1625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3100   -0.7035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    8.8100   -1.5696    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.2439   -2.4705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2188   -0.4461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.8946   -0.5349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8946   -2.6042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8007   -1.0487    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8007   -2.0904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7083    1.2090    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3969    0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9308    2.1840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6194    1.7985    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8864    2.4787    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3926    0.3745    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7023    0.7731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8926    1.2406    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2023    1.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7274   -0.9156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4177   -1.3141    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    0.8165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4177    0.4179    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4801   -2.0945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5000   -2.1065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3568   -3.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874    0.0851    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8874   -3.2242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3364   -0.7367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1158    1.0263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8514    0.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2975    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4763    2.6057    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2119    1.9813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0243    3.0832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  2  0  0  0  0
  2 15  2  0  0  0  0
  3  4  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 40  1  0  0  0  0
  6 14  1  0  0  0  0
  6 16  2  0  0  0  0
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  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 32  1  0  0  0  0
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 10 34  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 17  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 27  3  0  0  0  0
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 19 22  2  0  0  0  0
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 21 42  1  0  0  0  0
 22 24  1  0  0  0  0
 22 43  1  0  0  0  0
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 24 45  1  0  0  0  0
 25 28  1  0  0  0  0
 25 46  1  0  0  0  0
 26 29  2  0  0  0  0
 26 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 30  2  0  0  0  0
 28 49  1  0  0  0  0
 29 30  1  0  0  0  0
 29 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
135258339

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
768

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAEAAAAAAAAAAwYAAABAAAAAABQAAAHgAYAAAADAjBmAQxwILAAADqGyVyVAiCAAAhAgAIiIGoZJiIYLLAkbGUIAhglwLIyAcciMCOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-(3-but-3-ynyl-3-diazirinyl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-(3-but-3-ynyldiazirin-3-yl)-<I>N</I>-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propanamide

> <PUBCHEM_IUPAC_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-oxo-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-(3-but-3-ynyl-1,2-diazirin-3-yl)-N-(2-oxidanylidene-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(3-but-3-ynyldiazirin-3-yl)-N-(2-keto-5-phenyl-1,3-dihydro-1,4-benzodiazepin-3-yl)propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N5O2/c1-2-3-14-23(27-28-23)15-13-19(29)25-21-22(30)24-18-12-8-7-11-17(18)20(26-21)16-9-5-4-6-10-16/h1,4-12,21H,3,13-15H2,(H,24,30)(H,25,29)

> <PUBCHEM_IUPAC_INCHIKEY>
KJSMEDICYWCFEM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
399.16952493

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
399.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCC(=O)NC2C(=O)NC3=CC=CC=C3C(=N2)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
95.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.16952493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
18  19  8
18  21  8
19  22  8
20  25  8
20  26  8
21  23  8
22  24  8
23  24  8
25  28  8
26  29  8
28  30  8
29  30  8
14  5  3

$$$$
