54765747
  -OEChem-05122404582D

 52 53  0     0  0  0  0  0  0999 V2000
    7.1962    4.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.3301    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -5.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -4.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -6.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0611    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7522    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 27  1  0  0  0  0
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  2 15  1  0  0  0  0
  3 15  2  0  0  0  0
  4 21  2  0  0  0  0
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  5 10  1  0  0  0  0
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  9 31  1  0  0  0  0
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 10 33  1  0  0  0  0
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 14 18  1  0  0  0  0
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 18 43  1  0  0  0  0
 19 44  1  0  0  0  0
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 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
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 27 51  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54765747

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgQQAAAADAjh2ga+yZPIFAioAjX3XACC0CB1CjAI2DE4bNgKJvrg9ZmHMYhk1AHY6ceY2SOeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[[2-(methylthio)-3-pyridinyl]-oxomethyl]amino]benzoic acid 2-(diethylamino)ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_NAME>
2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridine-3-carbonyl)amino]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(diethylamino)ethyl 4-[(2-methylsulfanylpyridin-3-yl)carbonylamino]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-(methylthio)nicotinoyl]amino]benzoic acid 2-(diethylamino)ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H25N3O3S/c1-4-23(5-2)13-14-26-20(25)15-8-10-16(11-9-15)22-18(24)17-7-6-12-21-19(17)27-3/h6-12H,4-5,13-14H2,1-3H3,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
PNEWRYDGBVLDPB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
387.16166284

> <PUBCHEM_MOLECULAR_FORMULA>
C20H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN(CC)CCOC(=O)C1=CC=C(C=C1)NC(=O)C2=C(N=CC=C2)SC

> <PUBCHEM_CACTVS_TPSA>
96.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.16166284

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
14  17  8
14  18  8
16  19  8
16  20  8
17  19  8
18  20  8
22  23  8
22  24  8
24  25  8
25  26  8
7  23  8
7  26  8

$$$$