649132
  -OEChem-05132403242D

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    6.3981    0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3981    1.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.8261    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.6739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.8261    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
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    4.6660   -1.3261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0555    0.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 20  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
649132

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAASJAAAA8QAAAAAAAAACxwAAAHgAAAAAADRzhkAYyxoMABECIAKVSUAKCCAAlIgAIiAHPbMgOZjLEtb+XOSjkxhHY6YeYUQIIAAAAAAAAEAAAAAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(2-isopropyl-3-oxo-1,4-benzoxazin-4-yl)-N-[(5-methyl-2-furyl)methyl]-N-(tetrahydrofuran-2-ylmethyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(5-methyl-2-furanyl)methyl]-N-(2-oxolanylmethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(5-methylfuran-2-yl)methyl]-<I>N</I>-(oxolan-2-ylmethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[(5-methylfuran-2-yl)methyl]-N-(oxolan-2-ylmethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(5-methylfuran-2-yl)methyl]-2-(3-oxidanylidene-2-propan-2-yl-1,4-benzoxazin-4-yl)-N-(oxolan-2-ylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(2-isopropyl-3-keto-1,4-benzoxazin-4-yl)-N-[(5-methyl-2-furyl)methyl]-N-(tetrahydrofurfuryl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H30N2O5/c1-16(2)23-24(28)26(20-8-4-5-9-21(20)31-23)15-22(27)25(13-18-7-6-12-29-18)14-19-11-10-17(3)30-19/h4-5,8-11,16,18,23H,6-7,12-15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
LHIXRGFSBQWCNU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
426.21547206

> <PUBCHEM_MOLECULAR_FORMULA>
C24H30N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
426.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(O1)CN(CC2CCCO2)C(=O)CN3C4=CC=CC=C4OC(C3=O)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(O1)CN(CC2CCCO2)C(=O)CN3C4=CC=CC=C4OC(C3=O)C(C)C

> <PUBCHEM_CACTVS_TPSA>
72.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
426.21547206

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
13  14  3
19  20  8
19  24  8
20  25  8
23  26  8
24  27  8
25  28  8
26  30  8
27  28  8
29  30  8
4  23  8
4  29  8
8  10  3

$$$$