60244537
  -OEChem-05142402112D

 44 45  0     1  0  0  0  0  0999 V2000
    7.0468    2.5284    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1920    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6920    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5686    3.1865    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1920    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660    0.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3776    1.7853    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5468    3.3944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9535    4.3080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554    0.7997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540    0.1094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766    1.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781    2.2746    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.6094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    3.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    3.1920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5066    1.1788    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560   -3.7710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.6180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760   -4.8449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5199    4.0558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2057    4.8744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3871    4.5602    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 17  1  0  0  0  0
  2 21  1  0  0  0  0
  3 14  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 30  1  0  0  0  0
  5 18  1  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 23  1  0  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 12 16  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  2  0  0  0  0
 15 36  1  0  0  0  0
 16 17  1  0  0  0  0
 16 37  1  0  0  0  0
 18 19  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60244537

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
346

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQQAAAADCzF3gayh5LIFAisAyVyVACC+KBnKjgIiJWeLMgMZiKksTuUMChk1hGoqIeQ0OMOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(4-methoxyphenyl)pentyl]-2-methyl-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(4-methoxyphenyl)pentyl]-2-methyl-4-thiazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(4-methoxyphenyl)pentyl]-2-methyl-1,3-thiazole-4-carboxamide

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(4-methoxyphenyl)pentyl]-2-methyl-thiazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N2O2S/c1-4-5-6-15(13-7-9-14(21-3)10-8-13)19-17(20)16-11-22-12(2)18-16/h7-11,15H,4-6H2,1-3H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
OHZVRIFFQQTKND-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
318.14019912

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
318.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCC(C1=CC=C(C=C1)OC)NC(=O)C2=CSC(=N2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC(C1=CC=C(C=C1)OC)NC(=O)C2=CSC(=N2)C

> <PUBCHEM_CACTVS_TPSA>
79.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
318.14019912

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  19  8
1  20  8
11  15  8
12  16  8
15  17  8
16  17  8
18  19  8
5  18  8
5  20  8
6  7  3
9  11  8
9  12  8

$$$$