60590793
  -OEChem-04262401252D

 50 52  0     1  0  0  0  0  0999 V2000
    3.4945    4.3512    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -3.3512    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.1488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413    0.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    1.1488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6636    2.7420    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9548   -0.2580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1458    1.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -0.3512    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.6240    0.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1240    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092    0.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -1.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3092   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0413   -2.8512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    1.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -3.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432    2.6488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    3.1488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -4.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4727    4.1433    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    3.4852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6448   -0.7949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4564   -0.6224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0810    1.7599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5258    1.1433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753    0.2688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0388    0.0244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1256    0.8496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6904    1.6034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9324    1.9409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6987    0.2564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0972   -0.4338    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8462    1.4588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7723   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -1.5412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5782   -3.1612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1753   -3.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0538    2.5411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6553    3.2314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8232   -4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4432   -4.9712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0632   -4.3512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9334    4.5582    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    3.9973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.3159    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    2.7641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 16  1  0  0  0  0
  2 22  1  0  0  0  0
  3 18  2  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 18  1  0  0  0  0
  5 37  1  0  0  0  0
  6 21  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 11  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 30  1  0  0  0  0
 10 11  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
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 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
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 16 19  2  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 20  1  0  0  0  0
 19 41  1  0  0  0  0
 20 21  1  0  0  0  0
 20 42  1  0  0  0  0
 20 43  1  0  0  0  0
 21 23  2  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 47  1  0  0  0  0
 24 25  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 25 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60590793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
431

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5PIFAisAyVyVACC+KBhKjgIiJU+LIgMZjqk9RuUMChk1hGoqAew0LIOAAABAAAAAAAAAAIAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-(2-methylthiazol-4-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-methoxyphenyl)-2-(1-pyrrolidinyl)ethyl]-2-(2-methyl-4-thiazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-2-(2-methyl-1,3-thiazol-4-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-methoxyphenyl)-2-pyrrolidin-1-yl-ethyl]-2-(2-methyl-1,3-thiazol-4-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-methoxyphenyl)-2-pyrrolidino-ethyl]-2-(2-methylthiazol-4-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25N3O2S/c1-14-21-16(13-25-14)11-19(23)20-12-18(22-8-3-4-9-22)15-6-5-7-17(10-15)24-2/h5-7,10,13,18H,3-4,8-9,11-12H2,1-2H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MAJIMAGFBVYOBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
359.16674822

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
359.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)CC(=O)NCC(C2=CC(=CC=C2)OC)N3CCCC3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)CC(=O)NCC(C2=CC(=CC=C2)OC)N3CCCC3

> <PUBCHEM_CACTVS_TPSA>
82.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
359.16674822

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  23  8
1  24  8
13  14  8
13  15  8
14  16  8
15  17  8
16  19  8
17  19  8
21  23  8
6  21  8
6  24  8
9  12  3

$$$$