146152583
  -OEChem-06142410202D

 46 49  0     0  0  0  0  0  0999 V2000
    3.1923   -0.2879    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6824    2.3857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4447    3.4689    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3583    3.8757    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0836    1.3676    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8104   -0.2879    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    2.4667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.8789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5013    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2537    2.8812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5013    0.6632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    2.0721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2482    2.7766    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6714    2.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0891    1.4722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -0.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6550    1.8631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -1.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6495    1.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -2.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8674   -3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1353   -3.3757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -3.8757    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.6440    1.6540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5234    0.9903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4050    2.6376    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5372    3.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    2.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    1.3649    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4950    1.4762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2232    1.8004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8498    2.9266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2050    3.3951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8423    2.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1142    2.4485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3358    0.8013    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0534    1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6982    1.2446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -2.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -2.0657    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4043   -3.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5984   -3.6857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0013   -4.4957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2606    1.5892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 17  1  0  0  0  0
  2 16  2  0  0  0  0
  3  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4 11  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 38  1  0  0  0  0
  6 12  1  0  0  0  0
  6 17  2  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
 14 18  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 39  1  0  0  0  0
 18 40  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 26  3  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 25  2  0  0  0  0
 23 43  1  0  0  0  0
 24 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
146152583

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
594

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAGCAAAWAAAAAwAAAAAAAAAAABwAAAHgAYAAAADQzBngQxhJLIFEDqG6VyVAyCiCAvYCAImKGtTNgOZr7M9TmfOWjm9gHY6YeYyCCOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-cyclopropyl-2-phenyl-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-but-3-ynyl-3-diazirinyl)ethyl]-5-cyclopropyl-2-phenyl-4-oxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-but-3-ynyl-1,2-diazirin-3-yl)ethyl]-5-cyclopropyl-2-phenyl-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-5-cyclopropyl-2-phenyl-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20N4O2/c1-2-3-11-20(23-24-20)12-13-21-18(25)16-17(14-9-10-14)26-19(22-16)15-7-5-4-6-8-15/h1,4-8,14H,3,9-13H2,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IEVKIWKVJRJURN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
348.15862589

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
348.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(OC(=N2)C3=CC=CC=C3)C4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C#CCCC1(N=N1)CCNC(=O)C2=C(OC(=N2)C3=CC=CC=C3)C4CC4

> <PUBCHEM_CACTVS_TPSA>
79.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
348.15862589

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
1  10  8
1  17  8
10  12  8
19  21  8
19  22  8
21  23  8
22  24  8
23  25  8
24  25  8
6  12  8
6  17  8

$$$$
