54662715
  -OEChem-05142410102D

 58 62  0     1  0  0  0  0  0999 V2000
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    8.3742    1.9530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9975   -3.1024    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.2122   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8742    1.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.4465   -1.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4975   -2.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1376    0.1044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7387   -0.4044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.3964   -0.8615    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.9975   -1.3704    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.1709   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6175   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8726    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3742    1.9530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3742    4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2402    4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6741   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9975   -3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3896   -1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4042   -4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6611   -4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7951   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6068   -3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4703   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9176    0.9254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.6164   -1.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3960   -1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1759    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7852   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7754    3.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4741    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2712    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    2.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    3.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7636    4.7927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5863    5.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388    4.6600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6388    3.7101    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1561   -3.1080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6166   -3.1348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1875   -1.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7687   -4.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3864   -3.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0030   -2.5869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1218   -5.0999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 15  1  0  0  0  0
  1 56  1  0  0  0  0
  2 16  2  0  0  0  0
  3 17  2  0  0  0  0
  4 23  2  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
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  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  7 47  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 30  1  6  0  0  0
  9 11  1  0  0  0  0
  9 15  1  1  0  0  0
  9 31  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  1  0  0  0
 11 17  1  6  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 21  2  0  0  0  0
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 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 36  1  0  0  0  0
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 18 39  1  0  0  0  0
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 24 26  1  0  0  0  0
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 27 54  1  0  0  0  0
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 29 58  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54662715

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
781

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAGAAAAeIAAAAsQAAABYAAAACAAAAAHgAQCAAADSjhgAYAAAPAAgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAUQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1S,9R,10R,11R)-N-cyclopentyl-12-(2-cyclopropylacetyl)-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)-N-cyclopentyl-12-(2-cyclopropyl-1-oxoethyl)-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>)-<I>N</I>-cyclopentyl-12-(2-cyclopropylacetyl)-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)-N-cyclopentyl-12-(2-cyclopropylacetyl)-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-(2-cyclopropylethanoyl)-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)-N-cyclopentyl-12-(2-cyclopropylacetyl)-6-keto-10-methylol-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H29N3O4/c26-12-15-17-11-24-16(6-3-7-18(24)27)21(25(17)19(28)10-13-8-9-13)20(15)22(29)23-14-4-1-2-5-14/h3,6-7,13-15,17,20-21,26H,1-2,4-5,8-12H2,(H,23,29)/t15-,17-,20+,21+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTFXNYFHEZOADU-YHEJVBIMSA-N

> <PUBCHEM_XLOGP3_AA>
0.5

> <PUBCHEM_EXACT_MASS>
399.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C22H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(C1)NC(=O)C2C(C3CN4C(=O)C=CC=C4C2N3C(=O)CC5CC5)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(C1)NC(=O)[C@@H]2[C@H]([C@@H]3CN4C(=O)C=CC=C4[C@H]2N3C(=O)CC5CC5)CO

> <PUBCHEM_CACTVS_TPSA>
90

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.21580641

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  32  5
11  17  6
13  21  8
21  28  8
23  29  8
28  29  8
6  13  8
6  23  8
8  30  6
9  15  5

$$$$