60189438
  -OEChem-04192418432D

 54 57  0     1  0  0  0  0  0999 V2000
    9.2055    0.0956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2147   -2.6024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8379    2.4530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    1.5870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -0.6680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -1.7364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.6044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4735    0.0956    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2147   -0.8704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.8157   -0.3615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0413    0.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -1.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    0.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7147   -1.7364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    2.4530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -2.6024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5381   -2.2673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.1101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8079   -3.5160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092   -2.7069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    3.3191    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5511   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171   -3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -2.7311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.1486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2945    1.4254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9654   -0.2819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.3454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5957   -1.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.9132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270    0.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    1.0705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5955   -2.6348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0247   -1.1994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0560   -2.6080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2710   -3.2060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4435   -4.0175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8258   -2.6421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092   -2.0869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    2.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    3.7176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0903   -4.5999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9155   -4.6867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6693   -4.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0067   -3.4935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7425    0.4056    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5645   -3.3498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1836   -2.4183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    4.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5279    4.7220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3010    3.8751    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 37  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 28  1  6  0  0  0
  9 10  1  0  0  0  0
  9 14  1  1  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  6  0  0  0
 10 30  1  0  0  0  0
 11 13  1  0  0  0  0
 11 31  1  1  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 18  2  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 36  1  0  0  0  0
 18 25  1  0  0  0  0
 18 38  1  0  0  0  0
 19 26  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 22 27  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 23 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
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
 27 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60189438

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
710

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAeIAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYCAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H27N3O4/c1-2-16(25)23-15-10-22-14(8-5-9-17(22)26)19(23)18(13(15)11-24)20(27)21-12-6-3-4-7-12/h5,8-9,12-13,15,18-19,24H,2-4,6-7,10-11H2,1H3,(H,21,27)/t13-,15-,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
UHNTWYWMDWWOOZ-MDUILUSMSA-N

> <PUBCHEM_XLOGP3_AA>
-0.1

> <PUBCHEM_EXACT_MASS>
373.20015635

> <PUBCHEM_MOLECULAR_FORMULA>
C20H27N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

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

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=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>
373.20015635

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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  31  5
13  18  8
18  25  8
19  26  8
25  26  8
6  13  8
6  19  8
8  28  6
9  14  5

$$$$