168268670
  -OEChem-06192423322D

 28 28  0     0  0  0  0  0  0999 V2000
    5.5202   -0.6022    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2002    0.1398    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7111   -1.1900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7989    1.1578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.3703    1.6533    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9511   -0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9021   -0.6022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601   -1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6420    0.0398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2111    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2111    0.3488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7934    1.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3812    1.8623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3757    1.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084   -0.6306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103   -1.4119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916   -1.8099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6704   -2.0539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4517   -2.4520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8497   -1.6707    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    0.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4504    0.6294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0524   -0.1518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8467    0.8504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5467    1.7242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5521    2.4583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8240    2.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3  7  2  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
168268670

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
287

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAABgAAAHgAUAAAADgiBlgAyhJLQAAC5BSVyUgCAAAAlIgAgGCE2bFsAphpA0MKEFYhmlDjISUKYAAANAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-tert-butylisoxazol-5-yl)-2-cyano-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-tert-butyl-5-isoxazolyl)-2-cyanoacetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-<I>tert</I>-butyl-1,2-oxazol-5-yl)-2-cyanoacetamide

> <PUBCHEM_IUPAC_NAME>
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-cyanoacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(3-tert-butyl-1,2-oxazol-5-yl)-2-cyano-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-tert-butylisoxazol-5-yl)-2-cyano-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H13N3O2/c1-10(2,3)7-6-9(15-13-7)12-8(14)4-5-11/h6H,4H2,1-3H3,(H,12,14)

> <PUBCHEM_IUPAC_INCHIKEY>
IQFUFCGUMXOFLG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2

> <PUBCHEM_EXACT_MASS>
207.100776666

> <PUBCHEM_MOLECULAR_FORMULA>
C10H13N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
207.23

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C)C1=NOC(=C1)NC(=O)CC#N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C)C1=NOC(=C1)NC(=O)CC#N

> <PUBCHEM_CACTVS_TPSA>
78.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
207.100776666

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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  12  8
1  3  8
11  12  8
3  7  8
7  11  8

$$$$
