16745473
  -OEChem-05112403372D

 56 59  0     1  0  0  0  0  0999 V2000
    2.0000    4.0568    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    1.5393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469    5.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3848    5.3885    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5103   -3.5614    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    3.6659    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5659    0.5882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482    4.3704    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9280   -2.8569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0659    2.1271    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.8749    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2569    2.7149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659    3.6659    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.8749    1.5393    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5659    0.5882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9781    4.4749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1537   -0.2208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    4.3704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7469   -1.1343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1482   -0.1163    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    3.4569    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    5.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3347   -1.9434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7360   -0.9253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3292   -1.8388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.3523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.0749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.1613    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5158   -3.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1090   -4.5795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968   -5.3885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1145   -4.6840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4413    2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6905    2.9670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9469    2.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2844    4.2183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4413    1.2871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1849    2.0762    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5126    4.8720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    3.8040    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1303   -1.1991    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4004    0.4501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9413    2.9553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6480    5.7458    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3526   -0.8605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6937   -2.3404    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.7859    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0368    5.5765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3114   -2.9217    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1952   -5.7529    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0612   -5.8901    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1984   -5.0240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7501   -4.1824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8623   -5.2504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2  7  1  0  0  0  0
  2 10  1  0  0  0  0
  3 16  2  0  0  0  0
  4 17  2  0  0  0  0
  5 30  2  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 15  2  0  0  0  0
  8 16  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 24  1  0  0  0  0
  9 30  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 13 16  1  6  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 18  1  0  0  0  0
 17 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 20 24  1  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 44  1  0  0  0  0
 22 27  1  0  0  0  0
 22 45  1  0  0  0  0
 23 28  2  0  0  0  0
 23 46  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 27 29  2  0  0  0  0
 27 49  1  0  0  0  0
 28 29  1  0  0  0  0
 28 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 31 33  2  0  0  0  0
 32 52  1  0  0  0  0
 32 53  1  0  0  0  0
 32 54  1  0  0  0  0
 33 55  1  0  0  0  0
 33 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16745473

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
853

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAEAAAAAAAAAAAAAAAAAWIAAAAwYAAAAAAAAAABQAAAHgIUAAAADG7BmCQywIPQAACoAyVyUACCAAAlBwAIiAG4ZtgKYLLBl7GUIQhmlgDYyYe6yeCOBAAAQAAAAAAIAACAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(8S)-7-(4-chlorobenzoyl)-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-[(4-chlorophenyl)-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-(4-chlorobenzoyl)-3-[3-(2-methylprop-2-enoylamino)phenyl]-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_NAME>
(8S)-7-(4-chlorobenzoyl)-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-(4-chlorophenyl)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)-7-(4-chlorobenzoyl)-3-(3-methacrylamidophenyl)-1-oxa-2,7-diazaspiro[4.4]non-2-ene-8-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H23ClN4O4/c1-14(2)22(31)27-18-5-3-4-16(10-18)19-11-24(33-28-19)12-20(21(26)30)29(13-24)23(32)15-6-8-17(25)9-7-15/h3-10,20H,1,11-13H2,2H3,(H2,26,30)(H,27,31)/t20-,24?/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
FXSYTBRKDHBDOL-QHELBMECSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
466.1407829

> <PUBCHEM_MOLECULAR_FORMULA>
C24H23ClN4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
466.9

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

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.1407829

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  11  3
13  16  6
18  20  8
18  21  8
19  22  8
19  23  8
20  24  8
21  25  8
22  27  8
23  28  8
24  26  8
25  26  8
27  29  8
28  29  8

$$$$