5282338
  -OEChem-04262421332D

 61 62  0     0  0  0  0  0  0999 V2000
    4.3260   -0.1700    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.2173    1.4856    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -3.2578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.7578    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5849    5.0352    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8161    2.5036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.9440   -0.1700    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.7578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1782    5.9488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5794    4.9307    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9971    4.2262    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4038    3.3126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7659    6.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1836    6.0533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1350   -0.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.2578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.4030   -4.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -4.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -6.7578    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8137    5.4472    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3272    5.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5664    4.6722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4831    3.8795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8345    2.8667    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9178    3.6594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2675    6.3934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1304    7.2594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2644    7.1222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2484    6.6699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5670    6.1181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1188    5.4367    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6688    5.3753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5316    6.2413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6656    6.1041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4198    3.7650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2383    3.4507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5526    4.2693    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1995    2.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706    1.2827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -3.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -7.0678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130   -7.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  3 27  1  0  0  0  0
  3 30  1  0  0  0  0
  4 28  1  0  0  0  0
  4 31  1  0  0  0  0
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  5 55  1  0  0  0  0
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  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 19  1  0  0  0  0
  8 50  1  0  0  0  0
  9 20  1  0  0  0  0
  9 22  2  0  0  0  0
 10 22  1  0  0  0  0
 10 24  1  0  0  0  0
 10 52  1  0  0  0  0
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 13 34  1  0  0  0  0
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 28 29  1  0  0  0  0
 29 54  1  0  0  0  0
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 30 57  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
5282338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
586

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQCAAADCzF3gazl5PIFgisAyVydACC+KlnKjkBiJWerMiNZzamvDuUcWpv9xeKuaf6/D7OIQABCAAIQABCAAIQABCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-[di(propan-2-yl)amino]ethyl]-2-[[(2-hydroxy-4,5-dimethoxyphenyl)-oxomethyl]amino]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[2-[di(propan-2-yl)amino]ethyl]-2-[(2-hydroxy-4,5-dimethoxybenzoyl)amino]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(4,5-dimethoxy-2-oxidanyl-phenyl)carbonylamino]-N-[2-[di(propan-2-yl)amino]ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diisopropylamino)ethyl]-2-[(2-hydroxy-4,5-dimethoxy-benzoyl)amino]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31-21(23-15)24-19(27)14-9-17(29-5)18(30-6)10-16(14)26/h9-13,26H,7-8H2,1-6H3,(H,22,28)(H,23,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
TWHZNAUBXFZMCA-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
450.19369124

> <PUBCHEM_MOLECULAR_FORMULA>
C21H30N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
450.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(CCNC(=O)C1=CSC(=N1)NC(=O)C2=CC(=C(C=C2O)OC)OC)C(C)C

> <PUBCHEM_CACTVS_TPSA>
141

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
450.19369124

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  22  8
20  21  8
23  25  8
23  26  8
25  27  8
26  29  8
27  28  8
28  29  8
9  20  8
9  22  8

$$$$