60566335
  -OEChem-04262401122D

 60 62  0     1  0  0  0  0  0999 V2000
    5.4071    0.1504    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2791    2.8240    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.4374    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4328    4.0239    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.6804    1.8059    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891    0.1504    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8505    3.3194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2627    2.5104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8450    3.2149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2682    2.6149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4273    3.9194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0260    4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6859    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0151    4.7284    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8340    3.0058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    1.1014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -1.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0096    4.6238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8286    2.9013    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4163    3.7103    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.4374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.9374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0214    3.9154    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2932    3.5912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0918    1.9144    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8199    2.2386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6741    2.6189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4022    2.9431    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4391    3.2109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7109    2.8867    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9326    1.2395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5924    5.1896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7739    5.5038    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4596    4.6853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7629    5.2948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4696    2.5042    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3740    5.1254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0807    2.3349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0330    3.6455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0119    2.2748    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1459    2.4120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0087    1.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -5.4744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -5.2474    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -4.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 14  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
  5 10  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 14  1  0  0  0  0
  6 40  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 11  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 11 38  1  0  0  0  0
 11 39  1  0  0  0  0
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 12 16  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 13 43  1  0  0  0  0
 14 17  1  0  0  0  0
 15 21  1  0  0  0  0
 15 44  1  0  0  0  0
 16 22  2  0  0  0  0
 16 45  1  0  0  0  0
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 18 24  1  0  0  0  0
 19 20  1  0  0  0  0
 20 25  2  0  0  0  0
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 22 23  1  0  0  0  0
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 23 48  1  0  0  0  0
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 24 51  1  0  0  0  0
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 26 29  2  0  0  0  0
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 28 29  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
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 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60566335

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAAB0AAAHgQQAAAADAzB3gYyx5PIFAisAyVyVACC+KBlKjgImLU+7NgNJrrk8ZuEMapk1hHq6Uew0BIOIAABAAAAQABAAAIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)butyl]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)butyl]-5-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3,4-dimethoxyphenyl)-4-methyl-<I>N</I>-[4-(<I>N</I>-methylanilino)butyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)butyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-[methyl(phenyl)amino]butyl]-1,3-thiazole-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,4-dimethoxyphenyl)-4-methyl-N-[4-(N-methylanilino)butyl]thiazole-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H29N3O3S/c1-17-22(31-24(26-17)18-12-13-20(29-3)21(16-18)30-4)23(28)25-14-8-9-15-27(2)19-10-6-5-7-11-19/h5-7,10-13,16H,8-9,14-15H2,1-4H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
YXUFIJDOXPWVOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
439.19296297

> <PUBCHEM_MOLECULAR_FORMULA>
C24H29N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCCCN(C)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC(=N1)C2=CC(=C(C=C2)OC)OC)C(=O)NCCCCN(C)C3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.19296297

> <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  17  8
1  19  8
12  15  8
12  16  8
15  21  8
16  22  8
17  18  8
20  25  8
20  26  8
21  23  8
22  23  8
25  27  8
26  29  8
27  28  8
28  29  8
7  18  8
7  19  8

$$$$