55727351
  -OEChem-04252401152D

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    7.1962   -3.4050    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301   -1.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -5.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    2.7027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    2.0124    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.5950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -5.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    5.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 16  2  0  0  0  0
  4 22  2  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 33  1  0  0  0  0
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  7 47  1  0  0  0  0
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  9 15  1  0  0  0  0
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 21 23  1  0  0  0  0
 21 39  1  0  0  0  0
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 24 41  1  0  0  0  0
 25 27  2  0  0  0  0
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 26 28  2  0  0  0  0
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 27 28  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55727351

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHgQQAAAADAzh2gY8x5LIFAioAjV3VACC2CB1KjAI2Dk+bNgMJv7k9ZuGOajm9BHo6ce4QQAMAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-(3-amino-3-oxo-propoxy)phenyl]-2-phenylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-(phenylthio)-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-(3-amino-3-oxopropoxy)phenyl]-2-phenylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-(3-amino-3-oxopropoxy)phenyl]-2-phenylsulfanylpyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-(3-azanyl-3-oxidanylidene-propoxy)phenyl]-2-phenylsulfanyl-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-(3-amino-3-keto-propoxy)phenyl]-2-(phenylthio)nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H19N3O3S/c22-19(25)12-14-27-16-10-8-15(9-11-16)24-20(26)18-7-4-13-23-21(18)28-17-5-2-1-3-6-17/h1-11,13H,12,14H2,(H2,22,25)(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
BZWCLYVSFZNISD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
393.11471265

> <PUBCHEM_MOLECULAR_FORMULA>
C21H19N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
393.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)SC2=C(C=CC=N2)C(=O)NC3=CC=C(C=C3)OCCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
120

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
393.11471265

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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  18  8
10  19  8
11  14  8
12  15  8
19  21  8
20  24  8
20  25  8
21  23  8
24  26  8
25  27  8
26  28  8
27  28  8
6  18  8
6  23  8
8  11  8
8  12  8
9  14  8
9  15  8

$$$$