72677503
  -OEChem-05042406222D

 58 61  0     1  0  0  0  0  0999 V2000
   11.2474    2.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.4136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0864    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.0864    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8025    0.0822    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8025    1.0905    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082    1.7990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2474   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746   -0.3695    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9530   -2.3003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1803   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9195   -2.0435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251   -2.7520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5916   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2972   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4136    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535   -0.5129    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    0.3189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5635    1.6626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648    1.2919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0695    2.0622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    1.6690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    0.9787    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482   -1.7510    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363    0.2290    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6849    3.2038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7913   -2.8988    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7795   -0.9188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4634   -3.3506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.7533   -1.8966    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8579   -3.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7347   -3.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.7365   -2.7662    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.1233    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7236    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.9506    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 43  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 27  1  0  0  0  0
  4 31  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 11  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 33  1  0  0  0  0
 10 13  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 17 20  2  0  0  0  0
 17 42  1  0  0  0  0
 19 21  2  0  0  0  0
 19 44  1  0  0  0  0
 20 21  1  0  0  0  0
 20 45  1  0  0  0  0
 21 22  1  0  0  0  0
 22 26  2  3  0  0  0
 22 47  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 26 50  1  0  0  0  0
 27 30  2  0  0  0  0
 28 30  1  0  0  0  0
 28 51  1  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
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
 31 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72677503

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
676

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAAAAAAA8YIAAAAAWAAABQAAAHgAQCAAADSzhmAYzxoPABgCIAiVSUACCCAAhIgAIiACObIiOdiLEsbuUcChu1hvY6Cew0OMOwAAAAgAAAACAAAAEAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-(hydroxymethyl)-<I>N</I>-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxo-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
8-(hydroxymethyl)-N-(3-methoxyphenyl)-2-oxidanylidene-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-keto-N-(3-methoxyphenyl)-8-methylol-7-(4-prop-1-enylphenyl)-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N3O4/c1-3-5-16-8-10-17(11-9-16)23-20-13-26(14-22(29)27(20)21(23)15-28)24(30)25-18-6-4-7-19(12-18)31-2/h3-12,20-21,23,28H,13-15H2,1-2H3,(H,25,30)

> <PUBCHEM_IUPAC_INCHIKEY>
KDXZQGZMMYXGOI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
421.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
421.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC=CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC(=CC=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC=CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC(=CC=C4)OC

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
421.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  13  3
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  26  1
23  24  8
23  25  8
24  27  8
25  28  8
27  30  8
28  30  8
8  11  3
9  12  3

$$$$