56544419
  -OEChem-04242401152D

 57 59  0     1  0  0  0  0  0999 V2000
    6.7479   -1.7083    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    4.5720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4945    3.3924    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2524    1.0698    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2069   -5.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -6.2961    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8958    4.4104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    6.2945    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6701    1.7743    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1299   -1.7083    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    5.2764    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0649    6.0196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9785    5.6128    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8739    4.6183    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.3810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4890    3.4969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    2.6879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.3990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2579    0.9653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511    0.0517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4389   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -2.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4389   -0.7573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -3.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -3.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -3.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0729   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389   -5.2961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3408   -4.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8050   -6.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0581    4.7565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3749    6.5565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5633    6.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    5.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1700    6.2025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9387    4.0017    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4939    4.6183    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5908    2.3412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5075    3.1338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3590    6.7961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0535    1.7095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    7.0156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    6.4638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    5.7824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3371    0.3984    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4204   -0.3942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8034   -0.2557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5360   -3.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -3.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -5.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6508   -4.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8039   -4.4861    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0308   -5.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4950   -7.3330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3419   -7.1061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1150   -6.2592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6 28  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 41  1  0  0  0  0
  9 17  1  0  0  0  0
  9 19  1  0  0  0  0
  9 42  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 16 17  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 43  1  0  0  0  0
 18 44  1  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 48  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 49  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 28  2  0  0  0  0
 28 29  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 31 55  1  0  0  0  0
 31 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56544419

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
651

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLW+rJgNZrqk9TuUMCpk1hGqqAe40RIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]acetyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-[[2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-1-oxoethyl]amino]-1-oxoethyl]-N-methyl-2-pyrrolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]-<I>N</I>-methylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[2-[[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]acetyl]amino]acetyl]-N-methylpyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-[2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]ethanoylamino]ethanoyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[[2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetyl]amino]acetyl]-N-methyl-pyrrolidine-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O5S/c1-22-20(28)15-5-4-8-25(15)19(27)11-23-18(26)10-14-12-31-21(24-14)13-6-7-16(29-2)17(9-13)30-3/h6-7,9,12,15H,4-5,8,10-11H2,1-3H3,(H,22,28)(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
UVHYRVPJWKWLAC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
446.16239112

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
446.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CNC(=O)C1CCCN1C(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CNC(=O)C1CCCN1C(=O)CNC(=O)CC2=CSC(=N2)C3=CC(=C(C=C3)OC)OC

> <PUBCHEM_CACTVS_TPSA>
138

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
446.16239112

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
1  22  8
1  23  8
10  21  8
10  22  8
11  15  3
21  23  8
24  25  8
24  26  8
25  27  8
26  29  8
27  28  8
28  29  8

$$$$