51899922
  -OEChem-05132418172D

 54 56  0     1  0  0  0  0  0999 V2000
    5.5116   -1.5464    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.0820    1.0808    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9010    2.8034    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2694    4.2384    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.4723    2.3080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6397    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7026   -0.1452    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8900    3.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4833    2.0989    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.5981   -4.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6808    0.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0875    0.9763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4888    1.9944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0710    1.2899    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.8033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8845    3.1170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    4.0305    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7913    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4604    5.6397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3739    5.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.8297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0999    2.1637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.4497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.1028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.3297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.1766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1307    1.5948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4859    1.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1120   -5.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.2597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3520   -5.6397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5695    0.9255    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4355    0.7883    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5726    1.6543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5256    3.5140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7974   -0.8681    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860   -0.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460   -0.1397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1747    4.9614    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3315    6.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9109    5.5430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 25  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5 28  1  0  0  0  0
  5 31  1  0  0  0  0
  6 27  2  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 21  1  0  0  0  0
  8 15  2  0  0  0  0
  8 19  1  0  0  0  0
 16  9  1  6  0  0  0
  9 27  1  0  0  0  0
  9 47  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 18  1  0  0  0  0
 12 17  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  2  0  0  0  0
 13 33  1  0  0  0  0
 14 17  1  0  0  0  0
 14 23  1  0  0  0  0
 16 22  1  0  0  0  0
 16 24  1  0  0  0  0
 16 34  1  0  0  0  0
 17 35  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 25  2  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 26  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 24 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 29 30  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  2  0  0  0  0
 30 53  1  0  0  0  0
 31 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51899922

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
663

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWJAAAAwAAAAAAAAAAAB8AAAHgQQAAAADCzl3gaz3ZPIFEisA63y/AaC+KllKjgJiJXebMiOJjLkvb+HOSjs1xPY6aeYl0IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl (2R)-2-(furan-2-carbonylamino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-2-[[2-furanyl(oxo)methyl]amino]propanoic acid [2-(N-acetyl-2,4-dimethylanilino)-4-thiazolyl]methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-(<I>N</I>-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl (2<I>R</I>)-2-(furan-2-carbonylamino)propanoate

> <PUBCHEM_IUPAC_NAME>
[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl (2R)-2-(furan-2-carbonylamino)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[(2,4-dimethylphenyl)-ethanoyl-amino]-1,3-thiazol-4-yl]methyl (2R)-2-(furan-2-ylcarbonylamino)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-2-(2-furoylamino)propionic acid [2-(N-acetyl-2,4-dimethyl-anilino)thiazol-4-yl]methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H23N3O5S/c1-13-7-8-18(14(2)10-13)25(16(4)26)22-24-17(12-31-22)11-30-21(28)15(3)23-20(27)19-6-5-9-29-19/h5-10,12,15H,11H2,1-4H3,(H,23,27)/t15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
KNFGRJWQAHKLOW-OAHLLOKOSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
441.13584202

> <PUBCHEM_MOLECULAR_FORMULA>
C22H23N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)C(C)NC(=O)C3=CC=CO3)C(=O)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(C=C1)N(C2=NC(=CS2)COC(=O)[C@@H](C)NC(=O)C3=CC=CO3)C(=O)C)C

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.13584202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  15  8
1  25  8
10  11  8
10  12  8
11  13  8
12  17  8
13  14  8
14  17  8
19  25  8
28  29  8
29  30  8
30  31  8
5  28  8
5  31  8
8  15  8
8  19  8
16  9  6

$$$$