4144561
  -OEChem-05231300022D

 74 76  0     0  0  0  0  0  0999 V2000
    9.0327    0.2555    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0497    2.6349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
4144561

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
744

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
14

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAASAAAAAwYAAAAAAAAAAB0AAAHgQAAAAADATl2AayB4MABAiMAiFSEACDCIAgKBBIiBiOjMgPZiKksTuVMCpkxhG6qYeQ0LIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thienyl)methyl]amino]-2-oxo-ethyl]-N-(2-methoxyethyl)-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methyl-2-thiophenyl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenyl-2-propenamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxoethyl]-N-(2-methoxyethyl)-3-phenylprop-2-enamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-[(3-methylthiophen-2-yl)methyl]amino]-2-oxidanylidene-ethyl]-N-(2-methoxyethyl)-3-phenyl-prop-2-enamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-[homoveratryl-[(3-methyl-2-thienyl)methyl]amino]-2-keto-ethyl]-N-(2-methoxyethyl)-3-phenyl-acrylamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H36N2O5S/c1-23-15-19-38-28(23)21-31(16-14-25-10-12-26(36-3)27(20-25)37-4)30(34)22-32(17-18-35-2)29(33)13-11-24-8-6-5-7-9-24/h5-13,15,19-20H,14,16-18,21-22H2,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
RBGGWUBFDQTLNG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
536.234493

> <PUBCHEM_MOLECULAR_FORMULA>
C30H36N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
536.68224

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=C1)CN(CCC2=CC(=C(C=C2)OC)OC)C(=O)CN(CCOC)C(=O)C=CC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=C1)CN(CCC2=CC(=C(C=C2)OC)OC)C(=O)CN(CCOC)C(=O)C=CC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
96.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
536.234493

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  14  8
1  26  8
14  17  8
15  18  8
15  19  8
17  22  8
18  23  8
19  25  8
22  26  8
23  27  8
25  27  8
28  29  1
31  34  8
31  35  8
34  36  8
35  37  8
36  38  8
37  38  8

$$$$