55448155
  -OEChem-05092410382D

 52 55  0     0  0  0  0  0  0999 V2000
    2.0000    3.7785    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.7268   -0.4699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -0.0574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.3732    0.0682    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.5459   -4.2474    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.9515   -2.2453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    1.6374    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.4366    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3051   -2.7833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    3.2469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106    2.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376    0.6869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.9421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161    0.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.4421    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    3.0354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0160   -1.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7053   -0.6761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.6446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9945   -1.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2836   -2.9896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5943   -3.9401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0079   -4.7501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5971   -5.5581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5476   -5.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6644    3.5561    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8759    3.8138    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    2.0274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1714    2.8569    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    4.0621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9118    1.6321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0300    0.5680    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4367    1.1003    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5402    2.4289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4022   -1.7140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9954   -2.2463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6083   -1.7455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0150   -1.2132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8911   -3.2448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    5.8103    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    6.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    5.3059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3879   -4.7512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4065   -6.1481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0498   -5.6110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  1 24  1  0  0  0  0
  2 19  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  2  0  0  0  0
  4 23  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 11  1  0  0  0  0
  7 13  1  0  0  0  0
  7 17  1  0  0  0  0
  8 20  1  0  0  0  0
  8 24  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 46  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  1  0  0  0  0
 18 38  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 21  2  0  0  0  0
 21 41  1  0  0  0  0
 22 23  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 26  1  0  0  0  0
 25 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  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 50  1  0  0  0  0
 30 31  2  0  0  0  0
 30 51  1  0  0  0  0
 31 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55448155

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
678

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzl3gayzZPIFEisA63y3AKC+KBlKjgIiLX+bNgOJrrktb+HOSjm1hH46YeYl8IOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-[5-(2-methylthiazol-4-yl)indolin-1-yl]-2-oxo-ethyl] 3-(furan-2-carbonylamino)propanoate

> <PUBCHEM_IUPAC_CAS_NAME>
3-[[2-furanyl(oxo)methyl]amino]propanoic acid [2-[5-(2-methyl-4-thiazolyl)-2,3-dihydroindol-1-yl]-2-oxoethyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate

> <PUBCHEM_IUPAC_NAME>
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxoethyl] 3-(furan-2-carbonylamino)propanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-[5-(2-methyl-1,3-thiazol-4-yl)-2,3-dihydroindol-1-yl]-2-oxidanylidene-ethyl] 3-(furan-2-ylcarbonylamino)propanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-(2-furoylamino)propionic acid [2-keto-2-[5-(2-methylthiazol-4-yl)indolin-1-yl]ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O5S/c1-14-24-17(13-31-14)15-4-5-18-16(11-15)7-9-25(18)20(26)12-30-21(27)6-8-23-22(28)19-3-2-10-29-19/h2-5,10-11,13H,6-9,12H2,1H3,(H,23,28)

> <PUBCHEM_IUPAC_INCHIKEY>
QUSAGDKOMDCFGJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
439.12019195

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)CCNC(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=CS1)C2=CC3=C(C=C2)N(CC3)C(=O)COC(=O)CCNC(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
439.12019195

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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>
1  21  8
1  24  8
12  13  8
12  14  8
13  15  8
14  16  8
15  18  8
16  18  8
20  21  8
28  29  8
29  30  8
30  31  8
5  28  8
5  31  8
8  20  8
8  24  8

$$$$