4116553
  -OEChem-05231316312D

 79 82  0     0  0  0  0  0  0999 V2000
    2.0000   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5738    1.3433    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7648    2.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2429    2.0864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4116553

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
745

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7uAAAAAAAAAAAAAAAAAAAASAAAAA8YIAAAAAAAAAB0AAAHgAQAAAADAzhmAYzxIPABECIAqVSUACCCAAlIAAIiAGOTMiOZjLE9buXOSjsxhPY6aeYkUIOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-benzyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-morpholinopropyl)amino]-N-[(5-methyl-2-furyl)methyl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2,6-dimethylanilino)-oxomethyl]-[3-(4-morpholinyl)propyl]amino]-N-[(5-methyl-2-furanyl)methyl]-N-(phenylmethyl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-benzyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2,6-dimethylphenyl)carbamoyl-(3-morpholin-4-ylpropyl)amino]-N-[(5-methylfuran-2-yl)methyl]-N-(phenylmethyl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-benzyl-2-[(2,6-dimethylphenyl)carbamoyl-(3-morpholinopropyl)amino]-N-[(5-methyl-2-furyl)methyl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H40N4O4/c1-24-9-7-10-25(2)30(24)32-31(37)34(16-8-15-33-17-19-38-20-18-33)23-29(36)35(21-27-11-5-4-6-12-27)22-28-14-13-26(3)39-28/h4-7,9-14H,8,15-23H2,1-3H3,(H,32,37)

> <PUBCHEM_IUPAC_INCHIKEY>
NIJFQGQULMMYOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
532.304956

> <PUBCHEM_MOLECULAR_FORMULA>
C31H40N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
532.6737

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)N(CCCN2CCOCC2)CC(=O)N(CC3=CC=CC=C3)CC4=CC=C(O4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)C)NC(=O)N(CCCN2CCOCC2)CC(=O)N(CC3=CC=CC=C3)CC4=CC=C(O4)C

> <PUBCHEM_CACTVS_TPSA>
78.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
532.304956

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
39

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
21  24  8
21  25  8
22  27  8
22  28  8
23  26  8
24  30  8
25  31  8
26  32  8
27  36  8
28  37  8
29  32  8
30  35  8
31  35  8
36  38  8
37  38  8
4  23  8
4  29  8

$$$$