55515347
  -OEChem-04262418332D

 46 49  0     0  0  0  0  0  0999 V2000
    8.8790   -1.6829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192    0.3475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.3471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.8471    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3485   -4.5397    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6239   -3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8278   -0.3723    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6395   -1.9586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    1.0918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -0.0649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2898   -0.8749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8295   -1.3723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5367   -2.9534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3468   -3.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2973   -3.2291    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8865   -4.0371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3001   -4.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    2.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3208    3.2618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8137    3.9611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0253    4.2187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    0.9730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    1.5053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.0371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6698   -0.8760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2055   -1.7055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    4.3840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.1571    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    3.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4878   -2.6391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5065   -4.0360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4927   -5.4364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 23  1  0  0  0  0
  2 15  2  0  0  0  0
  3 21  1  0  0  0  0
  3 25  1  0  0  0  0
  4 21  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 24  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 15  1  0  0  0  0
  8 20  1  0  0  0  0
  8 23  2  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 40  1  0  0  0  0
 10 11  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 34  1  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  1  0  0  0  0
 18 20  1  0  0  0  0
 18 36  1  0  0  0  0
 18 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 22 39  1  0  0  0  0
 24 26  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
 25 43  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 27 44  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
55515347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
648

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzl3gaz3ZPIFEisA63y/AKC+KllKjkJiBX+bMiOJjrk/b+HOSjsxxPY6aeY3+OeCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 1-[2-[2-(furan-2-carbonylamino)thiazol-4-yl]acetyl]indoline-5-carboxylate

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 1-[2-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]-2,3-dihydroindole-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 1-[2-[2-(furan-2-carbonylamino)-1,3-thiazol-4-yl]acetyl]-2,3-dihydroindole-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 1-[2-[2-(furan-2-ylcarbonylamino)-1,3-thiazol-4-yl]ethanoyl]-2,3-dihydroindole-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-[2-(2-furoylamino)thiazol-4-yl]acetyl]indoline-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3O5S/c1-27-19(26)13-4-5-15-12(9-13)6-7-23(15)17(24)10-14-11-29-20(21-14)22-18(25)16-3-2-8-28-16/h2-5,8-9,11H,6-7,10H2,1H3,(H,21,22,25)

> <PUBCHEM_IUPAC_INCHIKEY>
RLVABUMJXJBFSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
411.08889182

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1=CC2=C(C=C1)N(CC2)C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1=CC2=C(C=C1)N(CC2)C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_CACTVS_TPSA>
130

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
411.08889182

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  22  8
1  23  8
12  13  8
12  14  8
13  16  8
14  17  8
16  19  8
17  19  8
20  22  8
26  27  8
27  28  8
28  29  8
5  26  8
5  29  8
8  20  8
8  23  8

$$$$