70680602
  -OEChem-05122403192D

 48 49  0     1  0  0  0  0  0999 V2000
    6.3301   -2.9050    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0950    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.9050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    6.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.4050    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.9050    0.0000 C   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
    3.7320   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4050    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
    5.4641   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    6.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -3.8224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -4.5127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -5.3224    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -6.0127    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.5250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    2.1776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.9419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    7.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 22  1  0  0  0  0
  2 24  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
 12  4  1  1  0  0  0
  4 38  1  0  0  0  0
  5 16  1  0  0  0  0
  5 23  1  0  0  0  0
  6 17  1  0  0  0  0
  6 41  1  0  0  0  0
  7 21  2  0  0  0  0
  8 29  1  0  0  0  0
  8 48  1  0  0  0  0
  9 29  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 10 37  1  0  0  0  0
 11 24  2  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 17  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  2  0  0  0  0
 15 16  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 20  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  1  0  0  0  0
 22 39  1  0  0  0  0
 22 40  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 25  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 46  1  0  0  0  0
 28 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70680602

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
544

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABwAAAHgYQCAAADB7l2ia+z5LIFgioAjX3XACC2CB1L3AI2Dk/b9gPN/vlt5uHeajn1BX7+ce4cQ4MAGAACAIAGAAAwAAQBAAwAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxy-anilino]-2-oxo-ethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]thio]-3-pyridinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[2-[5-chloro-4-[(2<I>S</I>)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
6-[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxyanilino]-2-oxoethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[2-[[4-[(2S)-2,3-bis(oxidanyl)propoxy]-5-chloranyl-2-methoxy-phenyl]amino]-2-oxidanylidene-ethyl]sulfanylpyridine-3-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[[2-[5-chloro-4-[(2S)-2,3-dihydroxypropoxy]-2-methoxy-anilino]-2-keto-ethyl]thio]nicotinic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19ClN2O7S/c1-27-15-5-14(28-8-11(23)7-22)12(19)4-13(15)21-16(24)9-29-17-3-2-10(6-20-17)18(25)26/h2-6,11,22-23H,7-9H2,1H3,(H,21,24)(H,25,26)/t11-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JUOFKXYNMCCWAA-NSHDSACASA-N

> <PUBCHEM_XLOGP3_AA>
1.4

> <PUBCHEM_EXACT_MASS>
442.0601498

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19ClN2O7S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OCC(CO)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=C(C=C1NC(=O)CSC2=NC=C(C=C2)C(=O)O)Cl)OC[C@H](CO)O

> <PUBCHEM_CACTVS_TPSA>
164

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.0601498

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
11  24  8
11  28  8
14  18  8
14  19  8
15  16  8
15  20  8
16  18  8
19  20  8
24  25  8
25  27  8
26  27  8
26  28  8
12  4  5

$$$$