54661304
  -OEChem-05082421022D

 51 54  0     1  0  0  0  0  0999 V2000
    3.3659    0.5286    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3568   -2.1694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.7335    2.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5714   -0.1084    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335    2.0200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8058   -0.2350    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8568   -1.3034    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4969    1.0374    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.0979    0.5286    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.3568   -0.4373    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7557    0.0715    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.5301    0.7263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9767   -0.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2319    1.0286    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8568   -1.3034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7335    2.8860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3568   -2.1694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0334   -1.8343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7489   -0.6771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -3.0829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -2.2739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0204   -3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -3.2521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2335    3.7521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9660   -2.2981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8296   -1.7156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2769    1.8584    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6061    0.1512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7552   -0.9123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9757   -0.7496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5352    1.3462    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1444    0.8101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8334    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6304    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9759   -2.2018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5468   -0.7664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5154   -2.1750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3004   -2.7729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1279   -3.5845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7456   -2.2091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3622   -1.6539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4811   -4.1669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6559   -4.2537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9022   -3.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5647   -3.0605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6966    3.4421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9235    4.2890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7704    4.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8290    0.8386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0069   -2.9168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3879   -1.9853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 49  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 16  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 19  1  0  0  0  0
  7 15  1  0  0  0  0
  7 17  1  0  0  0  0
  7 36  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  6  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  1  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 16 24  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 35  1  0  0  0  0
 18 25  1  0  0  0  0
 18 37  1  0  0  0  0
 19 26  1  0  0  0  0
 20 22  1  0  0  0  0
 20 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 26  2  0  0  0  0
 25 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54661304

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAeIAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYCAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,9R,10R,11R)-12-acetyl-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(1S,9R,10R,11R)-12-acetyl-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
(1<I>S</I>,9<I>R</I>,10<I>R</I>,11<I>R</I>)-12-acetyl-<I>N</I>-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.0<SUP>2,7</SUP>]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_NAME>
(1S,9R,10R,11R)-12-acetyl-N-cyclopentyl-10-(hydroxymethyl)-6-oxo-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1S,9R,10R,11R)-N-cyclopentyl-12-ethanoyl-10-(hydroxymethyl)-6-oxidanylidene-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1S,9R,10R,11R)-12-acetyl-N-cyclopentyl-6-keto-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O4/c1-11(24)22-15-9-21-14(7-4-8-16(21)25)18(22)17(13(15)10-23)19(26)20-12-5-2-3-6-12/h4,7-8,12-13,15,17-18,23H,2-3,5-6,9-10H2,1H3,(H,20,26)/t13-,15-,17+,18+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RWDQACDHOIJVRL-OXXUSNJHSA-N

> <PUBCHEM_XLOGP3_AA>
-0.5

> <PUBCHEM_EXACT_MASS>
359.18450629

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
359.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1C2CN3C(=O)C=CC=C3C1C(C2CO)C(=O)NC4CCCC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1[C@H]2CN3C(=O)C=CC=C3[C@@H]1[C@@H]([C@H]2CO)C(=O)NC4CCCC4

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.18450629

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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  15  6
11  30  5
13  18  8
18  25  8
19  26  8
25  26  8
6  13  8
6  19  8
8  27  6
9  14  5

$$$$