60189554
  -OEChem-05132413562D

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    5.3379    0.4270    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.7657   -1.8280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7147   -2.8964    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6054   -3.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  9 29  1  1  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
60189554

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
656

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAsSIAABYAAAACAAAAAHgAQCAAADSjhgAYCAAPABgCIACVSUACAAAAgAgAICIEIAEgIUBoAwQAWQAAGlgCIgYO+EQIOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,9S,10S,11S)-N-ethyl-10-(hydroxymethyl)-12-(4-oxanylmethyl)-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>-ethyl-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-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-ethyl-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-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-ethyl-10-(hydroxymethyl)-12-(oxan-4-ylmethyl)-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-ethyl-6-keto-10-methylol-12-(tetrahydropyran-4-ylmethyl)-7,12-diazatricyclo[7.2.1.02,7]dodeca-2,4-diene-11-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H29N3O4/c1-2-21-20(26)18-14(12-24)16-11-22-15(4-3-5-17(22)25)19(18)23(16)10-13-6-8-27-9-7-13/h3-5,13-14,16,18-19,24H,2,6-12H2,1H3,(H,21,26)/t14-,16-,18+,19+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
CQVFIOCASYVALI-JZGRTCEGSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
375.21580641

> <PUBCHEM_MOLECULAR_FORMULA>
C20H29N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
375.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCNC(=O)C1C(C2CN3C(=O)C=CC=C3C1N2CC4CCOCC4)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCNC(=O)[C@H]1[C@@H]([C@H]2CN3C(=O)C=CC=C3[C@@H]1N2CC4CCOCC4)CO

> <PUBCHEM_CACTVS_TPSA>
82.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
375.21580641

> <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  5
11  17  6
13  18  8
18  24  8
21  25  8
24  25  8
6  13  8
6  21  8
8  28  6
9  29  5

$$$$