3572457
  -OEChem-05191320242D

 70 72  0     0  0  0  0  0  0999 V2000
    5.5211    4.6639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    2.5761    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -2.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2423    6.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9875    0.9684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.3426   -4.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -4.3413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -5.0316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -6.5065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3291   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.2339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862   -0.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    0.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660    3.6961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.2661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.3100   -6.9609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.7408    6.0595    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 29  1  0  0  0  0
  2  8  2  0  0  0  0
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  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
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  6 36  1  0  0  0  0
  7 11  1  0  0  0  0
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 31 65  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
3572457

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
613

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7MABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQAAAAADADB2AQyAYMAAAiMAiFSEACDAIAkCBBIiBmIBMgIYDKglTGUIQhghgCoiYcYiMCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[benzyl-[(5-methyl-2-thienyl)methyl]amino]-2-oxo-ethyl]-4-butyl-N-propyl-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-butyl-N-[2-[(5-methyl-2-thiophenyl)methyl-(phenylmethyl)amino]-2-oxoethyl]-N-propylbenzamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[benzyl-[(5-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-4-butyl-N-propylbenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-butyl-N-[2-[(5-methylthiophen-2-yl)methyl-(phenylmethyl)amino]-2-oxidanylidene-ethyl]-N-propyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[benzyl-[(5-methyl-2-thienyl)methyl]amino]-2-keto-ethyl]-4-butyl-N-propyl-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H36N2O2S/c1-4-6-10-24-14-16-26(17-15-24)29(33)30(19-5-2)22-28(32)31(20-25-11-8-7-9-12-25)21-27-18-13-23(3)34-27/h7-9,11-18H,4-6,10,19-22H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AJJUHSOXGKUVCK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.8

> <PUBCHEM_EXACT_MASS>
476.249749

> <PUBCHEM_MOLECULAR_FORMULA>
C29H36N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
476.67334

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC1=CC=C(C=C1)C(=O)N(CCC)CC(=O)N(CC2=CC=CC=C2)CC3=CC=C(S3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC1=CC=C(C=C1)C(=O)N(CCC)CC(=O)N(CC2=CC=CC=C2)CC3=CC=C(S3)C

> <PUBCHEM_CACTVS_TPSA>
68.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
476.249749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  18  8
1  29  8
14  20  8
14  21  8
15  22  8
15  23  8
17  26  8
17  27  8
18  25  8
20  22  8
21  23  8
25  30  8
26  31  8
27  32  8
29  30  8
31  33  8
32  33  8

$$$$