54662714
  -OEChem-05092402482D

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    2.0000   -1.0414    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3379    1.0870    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7657   -1.1680    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -2.2364    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0745    0.1044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    7.4735   -0.4044    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.8157   -0.8615    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.2147   -1.3704    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.0413   -0.2067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5947   -1.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8379    3.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3395    0.0956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5381   -2.7673    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2147   -3.1024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8225   -1.6101    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8079   -4.0160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092   -3.2069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5511   -4.6851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4171   -4.1851    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6054   -3.2311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7418   -2.6486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5957   -1.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8162   -1.8454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0362    0.4132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4270   -0.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4368    3.8456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7380    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9410    0.5705    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    2.4205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8129    3.2176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.4435   -4.5175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8258   -3.1421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2092   -2.5869    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
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  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
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  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>
54662714

> <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>
(1R,9S,10S,11S)-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>
(1R,9S,10S,11S)-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>R</I>,9<I>S</I>,10<I>S</I>,11<I>S</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>
(1R,9S,10S,11S)-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>
(1R,9S,10S,11S)-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>
(1R,9S,10S,11S)-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+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VTFXNYFHEZOADU-SLWXAUBPSA-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

$$$$