52646428
  -OEChem-04262401492D

 50 53  0     0  0  0  0  0  0999 V2000
    3.9639    1.4652    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3426   -0.4359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.7787    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -3.5339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -0.9739    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -1.9245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318    0.7209    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -3.5952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619   -1.8632    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2619   -2.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2746    2.4157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    2.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6067    3.1600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    3.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9174    4.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8959    4.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    4.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5956   -0.8461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5392    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.9192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -4.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.3492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -4.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -4.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519   -1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1787    0.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0143    1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -4.1322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0719   -1.3262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8819   -2.7292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6671    2.1605    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5033    4.5720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0885    4.9061    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422    4.5366    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0455    5.3185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2636    4.9218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 23  1  0  0  0  0
  2 18  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 11  1  0  0  0  0
  5  8  2  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 18  1  0  0  0  0
  6 31  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 12  1  0  0  0  0
 10 13  2  0  0  0  0
 10 15  1  0  0  0  0
 11 14  2  0  0  0  0
 11 30  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 16 37  1  0  0  0  0
 17 21  2  0  0  0  0
 17 38  1  0  0  0  0
 18 19  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 22  2  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 24  1  0  0  0  0
 23 25  2  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 27  1  0  0  0  0
 25 45  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52646428

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
542

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQQAAAADAzF3wa/t5/MHAioAzd3dACCiC0xOrAJ2Dg+fJiMbuLkuZuUMChs1RPo6CeQwIAOAAAABAAAAAAAAAAIAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3-methoxyphenyl)sulfanyl-N-(8-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[(3-methoxyphenyl)thio]-N-(8-methyl-2-phenyl-3-imidazo[1,2-a]pyridinyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(3-methoxyphenyl)sulfanyl-<I>N</I>-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(3-methoxyphenyl)sulfanyl-N-(8-methyl-2-phenylimidazo[1,2-a]pyridin-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3-methoxyphenyl)sulfanyl-N-(8-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(3-methoxyphenyl)thio]-N-(8-methyl-2-phenyl-imidazo[1,2-a]pyridin-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H21N3O2S/c1-16-8-7-13-26-22(16)25-21(17-9-4-3-5-10-17)23(26)24-20(27)15-29-19-12-6-11-18(14-19)28-2/h3-14H,15H2,1-2H3,(H,24,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZXFFVWYYEONIDL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
403.13544809

> <PUBCHEM_MOLECULAR_FORMULA>
C23H21N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
403.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=CN2C1=NC(=C2NC(=O)CSC3=CC=CC(=C3)OC)C4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=CN2C1=NC(=C2NC(=O)CSC3=CC=CC(=C3)OC)C4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
80.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
403.13544809

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
10  13  8
11  14  8
12  16  8
12  17  8
13  14  8
16  20  8
17  21  8
20  22  8
21  22  8
23  24  8
23  25  8
24  26  8
25  27  8
26  28  8
27  28  8
4  11  8
4  7  8
4  8  8
5  8  8
5  9  8
7  9  8
8  10  8

$$$$