72703539
  -OEChem-04262405192D

 42 43  0     0  0  0  0  0  0999 V2000
    8.0622   -4.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -2.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -1.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    1.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    0.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4 18  2  0  0  0  0
  5 25  1  0  0  0  0
  5 42  1  0  0  0  0
  6 25  2  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 30  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 15  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 16  2  0  0  0  0
 13 31  1  0  0  0  0
 14 17  2  0  0  0  0
 14 32  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
72703539

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
454

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQCAAADA7l2ia+z5LIFgioAjX3XACC2CB1LzAI2DE/btgOJvrlt5uHeajm1BH4+ceYUQIMACAAAAIAEAAAQAAABAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-(5-chloro-2-propoxy-anilino)-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]thio]-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-(5-chloro-2-propoxyanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[(5-chloranyl-2-propoxy-phenyl)amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-(5-chloro-2-propoxy-anilino)-2-keto-ethyl]thio]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H17ClN2O4S/c1-2-8-24-14-6-5-11(18)9-13(14)20-15(21)10-25-16-12(17(22)23)4-3-7-19-16/h3-7,9H,2,8,10H2,1H3,(H,20,21)(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
CCEIXNPLWOARBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
380.0597559

> <PUBCHEM_MOLECULAR_FORMULA>
C17H17ClN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=C(C=C(C=C1)Cl)NC(=O)CSC2=C(C=CC=N2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
114

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.0597559

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  14  8
13  16  8
14  17  8
16  17  8
20  21  8
21  22  8
22  23  8
23  24  8
8  20  8
8  24  8
9  10  8
9  13  8

$$$$