56548143
  -OEChem-04252404122D

 46 49  0     1  0  0  0  0  0999 V2000
    6.2809   -1.1829    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    4.2131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.8475    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619    2.4811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6992   -2.7291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0258   -2.8617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    2.5424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2297    0.1277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0414   -1.4586    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.3471    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    4.1518    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
    3.7320    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.5918    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    3.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.3856    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
    2.0000    2.8471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.4351    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6917   -0.3749    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.2131    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2314   -0.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9386   -2.4534    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7487   -3.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7504   -4.0397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7020   -4.3471    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2884   -3.5371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    2.7948    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    4.4611    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    4.7187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.4730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.0053    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
    1.4631    2.5371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0717   -0.3760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.5931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3819    4.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    4.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6074   -1.2055    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2494   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8946   -4.9364    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9084   -3.5360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5 26  1  0  0  0  0
  5 29  1  0  0  0  0
  6 25  2  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  2  0  0  0  0
 14 18  1  0  0  0  0
 16 19  1  0  0  0  0
 16 33  1  0  0  0  0
 17 20  1  0  0  0  0
 17 34  1  0  0  0  0
 18 21  1  0  0  0  0
 18 35  1  0  0  0  0
 18 36  1  0  0  0  0
 19 20  2  0  0  0  0
 19 37  1  0  0  0  0
 20 38  1  0  0  0  0
 21 22  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 23 41  1  0  0  0  0
 23 42  1  0  0  0  0
 25 26  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>
56548143

> <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>
AAADceB7OABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADCzl3gaz3ZPIFEisA63y/AKC+KllKjkJiBX+bMiOJjrk/b+HOSjsxxPY6aeY36OeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHIKEY>
RYWISBRDTCGXPU-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
411.08889182

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
411.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC(=O)C1CC2=CC=CC=C2N1C(=O)CC3=CSC(=N3)NC(=O)C4=CC=CO4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC(=O)C1CC2=CC=CC=C2N1C(=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>
1

> <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  24  8
10  15  3
12  13  8
12  16  8
13  17  8
16  19  8
17  20  8
19  20  8
21  22  8
26  27  8
27  28  8
28  29  8
5  26  8
5  29  8
8  21  8
8  24  8

$$$$