72676839
  -OEChem-05132423042D

 62 66  0     1  0  0  0  0  0999 V2000
   11.2474    3.2602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.9179    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5821    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5821    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8025    0.5779    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   10.8025    1.5862    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082   -0.1306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5082    2.2948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2474   -1.0960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4746    0.1262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9530   -1.8046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1803   -0.5823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9195   -1.5477    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6251   -2.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6131   -2.1019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.0653   -2.9938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4667   -3.2437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.3567   -3.6995    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.9179    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0821    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9535   -0.0171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3756    0.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5635    2.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.3929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8648    1.7876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0695    2.5580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8501    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4516    1.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6482   -1.2552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6363    0.7248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6849    3.6995    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7913   -2.4031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7795   -0.4231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1924   -1.8809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4539   -1.5027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.4545   -3.4765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.5860   -2.6572    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9137   -3.5240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0180   -4.2188    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8378   -4.0906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0379    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.6190    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.2279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.4549    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 45  1  0  0  0  0
  2 14  2  0  0  0  0
  3 18  2  0  0  0  0
  4 30  1  0  0  0  0
  4 33  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 27  1  0  0  0  0
  7 48  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 35  1  0  0  0  0
 10 13  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 15  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 16 19  1  0  0  0  0
 16 43  1  0  0  0  0
 17 20  2  0  0  0  0
 17 44  1  0  0  0  0
 19 21  2  0  0  0  0
 19 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  2  0  0  0  0
 23 24  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 26  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 56  1  0  0  0  0
 29 31  2  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 31 32  1  0  0  0  0
 31 58  1  0  0  0  0
 32 59  1  0  0  0  0
 33 60  1  0  0  0  0
 33 61  1  0  0  0  0
 33 62  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72676839

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
763

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAQAAAAA8YIAAAAAWAAABQAAAHgAQCAAADSzhmAYzxoPABgCIAiVSUACCCAAhIgAIiACObIiOdiLEsbuUcChu1hvY6Cew0OMOwAAAAgAAAACAAAAEAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N3O4/c1-33-21-8-4-7-20(13-21)27-26(32)28-14-22-25(23(16-30)29(22)24(31)15-28)19-11-9-18(10-12-19)17-5-2-3-6-17/h4-5,7-13,22-23,25,30H,2-3,6,14-16H2,1H3,(H,27,32)

> <PUBCHEM_IUPAC_INCHIKEY>
CXDBYTLNSJYCTB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
447.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC(=C1)NC(=O)N2CC3C(C(N3C(=O)C2)CO)C4=CC=C(C=C4)C5=CCCC5

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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  13  3
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
27  28  8
27  29  8
28  30  8
29  31  8
30  32  8
31  32  8
8  11  3
9  12  3

$$$$