60566430
  -OEChem-05201300212D

 57 59  0     1  0  0  0  0  0999 V2000
    5.4345   -2.2903    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5431   -0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8934   -5.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -6.8781    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    4.6374    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.9444    0.3833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8164   -2.2903    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1756    2.9149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.8284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634    2.1059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3566    1.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    5.5510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    6.3600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3958    5.6555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5377   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1254   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    7.2736    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025    6.5691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -2.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -3.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1254   -1.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -4.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -4.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7594   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6254   -5.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0274   -5.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4915   -7.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6616    3.2616    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7449    2.4689    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0963    3.4817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0130    4.2744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2774    1.7592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1940    2.5519    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8426    1.5390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9259    0.7463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    5.1495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    4.4681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    3.9163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5610    0.4481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1969    6.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7602    5.1539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8558    7.7752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4191    6.6339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4669    7.9445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4899   -0.8377    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2225   -4.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -4.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -5.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3374   -4.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4904   -5.0681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7174   -5.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1815   -7.9150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0284   -7.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8015   -6.8412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 23  1  0  0  0  0
  2 16  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 11  1  0  0  0  0
  6 16  1  0  0  0  0
  6 42  1  0  0  0  0
  7 17  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 18  1  0  0  0  0
 14 43  1  0  0  0  0
 15 19  2  0  0  0  0
 15 44  1  0  0  0  0
 16 17  1  0  0  0  0
 17 23  2  0  0  0  0
 18 20  2  0  0  0  0
 18 45  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 48  1  0  0  0  0
 24 26  1  0  0  0  0
 24 49  1  0  0  0  0
 25 28  2  0  0  0  0
 25 50  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 51  1  0  0  0  0
 29 52  1  0  0  0  0
 29 53  1  0  0  0  0
 29 54  1  0  0  0  0
 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
 30 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60566430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
518

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzF3gayx5PIFAisAyVyVACC+KBnKjgIiLW+7NgNZqLksbuUMCpk1hHq6Iew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-N-[4-[methyl(phenyl)amino]butyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-N-[4-(N-methylanilino)butyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H27N3O3S/c1-26(18-9-5-4-6-10-18)14-8-7-13-24-22(27)19-16-30-23(25-19)17-11-12-20(28-2)21(15-17)29-3/h4-6,9-12,15-16H,7-8,13-14H2,1-3H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZRSDIYZCCGEBQR-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.7

> <PUBCHEM_EXACT_MASS>
425.177313

> <PUBCHEM_MOLECULAR_FORMULA>
C23H27N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
425.54378

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(CCCCNC(=O)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(CCCCNC(=O)C1=CSC(=N1)C2=CC(=C(C=C2)OC)OC)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.177313

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  21  8
1  23  8
12  14  8
12  15  8
14  18  8
15  19  8
17  23  8
18  20  8
19  20  8
22  24  8
22  25  8
24  26  8
25  28  8
26  27  8
27  28  8
7  17  8
7  21  8

$$$$