3564073
  -OEChem-05231309152D

 40 41  0     1  0  0  0  0  0999 V2000
    5.8301    2.6573    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.3815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3815    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1391    1.7063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.0112    4.3799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4179    3.4664    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7320   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    2.6573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4124    3.3618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5211    1.7063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -1.2989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.9892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -1.9641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.2738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7823    3.9680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -0.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.0715    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3476    2.7452    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0290    3.2970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4772    3.9784    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9315    1.5147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.5015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3756    4.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3946    4.4447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.8446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6915    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.9184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  4 27  1  0  0  0  0
  5 12  2  0  0  0  0
  5 14  1  0  0  0  0
  6 10  1  0  0  0  0
  6 36  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  2  0  0  0  0
 10 12  1  0  0  0  0
 10 16  1  0  0  0  0
 10 26  1  0  0  0  0
 11 17  2  0  0  0  0
 13 18  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  2  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 17 20  1  0  0  0  0
 17 32  1  0  0  0  0
 18 20  2  0  0  0  0
 18 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 38  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3564073

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
343

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAisAyVyVACC+KBnKjgIiJW+LMgMZiKksTuUMCgk1hGoqIewwKAOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-aminoethyl)-N-[2-(2-methoxyphenyl)ethyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-aminoethyl)-N-[2-(2-methoxyphenyl)ethyl]-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME>
2-(1-aminoethyl)-N-[2-(2-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1-azanylethyl)-N-[2-(2-methoxyphenyl)ethyl]-1,3-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1-aminoethyl)-N-[2-(2-methoxyphenyl)ethyl]thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H19N3O2S/c1-10(16)15-18-12(9-21-15)14(19)17-8-7-11-5-3-4-6-13(11)20-2/h3-6,9-10H,7-8,16H2,1-2H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
XDOHAUSXLFXURI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
305.119798

> <PUBCHEM_MOLECULAR_FORMULA>
C15H19N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
305.39526

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C1=NC(=CS1)C(=O)NCCC2=CC=CC=C2OC)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C1=NC(=CS1)C(=O)NCCC2=CC=CC=C2OC)N

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.119798

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  12  8
1  19  8
11  17  8
13  18  8
14  19  8
17  20  8
18  20  8
5  12  8
5  14  8
10  6  3
9  11  8
9  13  8

$$$$