46377963
  -OEChem-05142414232D

 53 55  0     0  0  0  0  0  0999 V2000
    6.3301   -4.7500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    6.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    5.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.7750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    4.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    4.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    6.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636    6.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    4.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    4.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    2.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    3.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -5.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -6.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -6.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 15  1  0  0  0  0
  2 16  1  0  0  0  0
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  4 28  1  0  0  0  0
  5 26  1  0  0  0  0
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 23 25  2  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
46377963

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
512

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgYQAAAADA7l2ia+x5PIFAioAjV3VACC2CB1L3AI2Dk/b9gOJ/vl95uHMahl1BX46ce4YQwMAGAACAIAGAAAwAAQBAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(5-chloro-2,4-dimethoxy-phenyl)-6-(2-morpholinoethylsulfanyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(5-chloro-2,4-dimethoxyphenyl)-6-[2-(4-morpholinyl)ethylthio]-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(5-chloro-2,4-dimethoxyphenyl)-6-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(5-chloro-2,4-dimethoxyphenyl)-6-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(5-chloranyl-2,4-dimethoxy-phenyl)-6-(2-morpholin-4-ylethylsulfanyl)pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(5-chloro-2,4-dimethoxy-phenyl)-6-(2-morpholinoethylthio)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H24ClN3O4S/c1-26-17-12-18(27-2)16(11-15(17)21)23-20(25)14-3-4-19(22-13-14)29-10-7-24-5-8-28-9-6-24/h3-4,11-13H,5-10H2,1-2H3,(H,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
VKKUHHNOSCZAOM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
437.1176051

> <PUBCHEM_MOLECULAR_FORMULA>
C20H24ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
437.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1NC(=O)C2=CN=C(C=C2)SCCN3CCOCC3)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1NC(=O)C2=CN=C(C=C2)SCCN3CCOCC3)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
98.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.1176051

> <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>
16  17  8
17  19  8
18  19  8
18  21  8
20  23  8
20  24  8
23  25  8
24  27  8
25  26  8
26  27  8
8  16  8
8  21  8

$$$$