45758737
  -OEChem-04262408142D

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    5.4345   -1.3768    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8934   -4.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -5.9646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    4.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    2.1059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -1.3768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5768    4.8465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.4465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    5.7601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.9444    1.2969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7594   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -3.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -4.9646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -4.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -6.4646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2124    5.3481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    3.3824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    2.6727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    3.4654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9677    6.2124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    7.0309    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8349    6.7167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    6.0631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    5.3817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    4.8299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5500    5.5079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2357    6.3265    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4172    6.0122    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6630    3.6731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5290    3.5359    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6662    4.4019    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7400    2.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0237    0.7300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1070   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899    0.0759    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -3.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0284   -6.7746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -5.9276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 20  1  0  0  0  0
  2 16  2  0  0  0  0
  3 24  1  0  0  0  0
  3 27  1  0  0  0  0
  4 25  1  0  0  0  0
  4 28  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 11  1  0  0  0  0
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  6 47  1  0  0  0  0
  7 18  1  0  0  0  0
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  8 13  1  0  0  0  0
  8 29  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
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 10 32  1  0  0  0  0
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 28 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45758737

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
470

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiLU+rJgNZrqk9RuUMCpk1hGqqAew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(diisopropylamino)ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-<I>N</I>-[2-[di(propan-2-yl)amino]ethyl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[di(propan-2-yl)amino]ethyl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]-N-[2-[di(propan-2-yl)amino]ethyl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(diisopropylamino)ethyl]-2-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H31N3O3S/c1-14(2)24(15(3)4)10-9-22-20(25)12-17-13-28-21(23-17)16-7-8-18(26-5)19(11-16)27-6/h7-8,11,13-15H,9-10,12H2,1-6H3,(H,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WMPHTAUTFYVRFS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
405.20861303

> <PUBCHEM_MOLECULAR_FORMULA>
C21H31N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
405.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)N(CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)N(CCNC(=O)CC1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C(C)C

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.20861303

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  19  8
1  20  8
18  19  8
21  22  8
21  23  8
22  24  8
23  26  8
24  25  8
25  26  8
7  18  8
7  20  8

$$$$