16745487
  -OEChem-04262413172D

 56 59  0     1  0  0  0  0  0999 V2000
    4.0823    1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2103    5.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724    5.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3357   -3.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    3.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3913    0.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736    4.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7534   -2.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090    4.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7826    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.3759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    2.1271    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.8035    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    3.6659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.7003    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2212    5.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7003    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3913    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9791   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5724   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9736   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1602   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5614   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1547   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3412   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9345   -4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5223   -5.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9399   -4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5540    4.2133    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6533    3.2686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7636    2.7743    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5320    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5159    2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7723    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1098    4.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7228    5.5438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8568    5.6810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7196    4.8150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2667    1.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0103    2.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3381    4.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    3.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9558   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2258    0.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1780   -0.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5191   -2.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1368   -2.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0207   -5.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8867   -5.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0238   -5.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5755   -4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6878   -5.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 12  1  0  0  0  0
  2 13  2  0  0  0  0
  3 19  2  0  0  0  0
  4 27  2  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 20  2  0  0  0  0
  7 19  1  0  0  0  0
  7 45  1  0  0  0  0
  7 46  1  0  0  0  0
  8 24  1  0  0  0  0
  8 27  1  0  0  0  0
  8 51  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
  9 17  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 14  1  0  0  0  0
 12 16  1  0  0  0  0
 12 18  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 16  1  0  0  0  0
 15 19  1  6  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 20  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 23 25  2  0  0  0  0
 23 48  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745487

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
818

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAGAAAAWIAAAAwAAAAAAAAAAABAAAAHgAUAAAADmzBmAQywIPQAACoAyVyUACCAAAhAgAIiAG4ZNgKYLLAkbGUIAhmlgDYyIe6yeCOAAAAQAAAAAAAAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S)-7-(1-methylcyclopropanecarbonyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(8S)-7-[(1-methylcyclopropyl)-oxomethyl]-3-[3-[(2-methyl-1-oxoprop-2-enyl)amino]phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(8<I>S</I>)-7-(1-methylcyclopropanecarbonyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
(8S)-7-(1-methylcyclopropanecarbonyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(8S)-7-(1-methylcyclopropyl)carbonyl-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(8S)-3-(3-methacrylamidophenyl)-7-(1-methylcyclopropanecarbonyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O4/c1-13(2)19(28)24-15-6-4-5-14(9-15)16-10-22(30-25-16)11-17(18(23)27)26(12-22)20(29)21(3)7-8-21/h4-6,9,17H,1,7-8,10-12H2,2-3H3,(H2,23,27)(H,24,28)/t17-,22?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
BHFOUJPUZNXZMH-LBOXEOMUSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
410.19540532

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=C)C(=O)NC1=CC=CC(=C1)C2=NOC3(C2)CC(N(C3)C(=O)C4(CC4)C)C(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=C)C(=O)NC1=CC=CC(=C1)C2=NOC3(C2)C[C@H](N(C3)C(=O)C4(CC4)C)C(=O)N

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.19540532

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
12  16  3
15  19  6
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$