60190951
  -OEChem-04262419142D

 62 65  0     1  0  0  0  0  0999 V2000
    9.5153    3.7298    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0517    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0517    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0517    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    9.0705    1.0476    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0705    2.0559    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.1962    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761    0.3390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7761    2.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5153   -0.6264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7426    0.5959    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2210   -1.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4482   -0.1127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1874   -1.0781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8931   -1.7866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5987   -2.4952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3044   -3.2038    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.4483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2708   -2.9469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0436   -4.1691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2805    0.2303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6435    1.2843    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8314    2.6280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    0.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    0.0768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1328    2.2573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3375    3.0276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.6344    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.9441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9161   -0.7856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9043    1.1944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9528    4.1691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0593   -1.9334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0474    0.0466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6717    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7419   -3.6431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.7583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.4301   -3.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.8700   -2.7877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1116   -2.3477    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4450   -4.0075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8819   -4.7677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6421   -4.3308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.0887    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.8617    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0148    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 24  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 22  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  1  0  0  0
  9 10  1  0  0  0  0
  9 12  1  1  0  0  0
  9 35  1  0  0  0  0
 10 13  1  6  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 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  2  0  0  0  0
 23 26  3  0  0  0  0
 24 27  2  0  0  0  0
 25 28  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 31  1  0  0  0  0
 29 32  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 32 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>
60190951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
779

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAABYAAAAAAA8YIAAAAAWAAABQAAAHgAQCAAADSzhmAYzxoPABgDIEiVSUAiCCAAhIgAIiACPbIiOdiLEsbuVcChs1hPY6Cew0OIOwAAAAAAAEACAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6R,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(6R,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>R</I>,7<I>S</I>,8<I>S</I>)-8-(hydroxymethyl)-<I>N</I>-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
(6R,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxo-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6R,7S,8S)-8-(hydroxymethyl)-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-2-oxidanylidene-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6R,7S,8S)-2-keto-N-(2-methoxyphenyl)-7-[4-(3-methylbut-1-ynyl)phenyl]-8-methylol-1,4-diazabicyclo[4.2.0]octane-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H29N3O4/c1-17(2)8-9-18-10-12-19(13-11-18)25-21-14-28(15-24(31)29(21)22(25)16-30)26(32)27-20-6-4-5-7-23(20)33-3/h4-7,10-13,17,21-22,25,30H,14-16H2,1-3H3,(H,27,32)/t21-,22+,25-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
HGEDECRDPWELMS-FBLLAGFSSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
447.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C26H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
447.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C#CC1=CC=C(C=C1)C2C3CN(CC(=O)N3C2CO)C(=O)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C#CC1=CC=C(C=C1)[C@H]2[C@@H]3CN(CC(=O)N3[C@@H]2CO)C(=O)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
447.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
10  13  6
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  24  8
22  25  8
24  27  8
25  28  8
27  30  8
28  30  8
8  34  5
9  12  5

$$$$