17398325
  -OEChem-05032416442D

 35 38  0     0  0  0  0  0  0999 V2000
    6.6595    1.5597    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.8701   -0.6427    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    2.0368    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865   -1.4475    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8286   -0.0495    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650    0.5892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3403   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2865    0.1620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082   -0.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8701   -0.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6082   -1.1427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7422    0.3573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595    0.6937    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772    1.3982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6376    1.3518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    1.2936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    0.4276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    0.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8239    0.4712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0354    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742    0.9773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4791   -2.0368    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4742   -2.2627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0713   -1.4527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1344    1.6700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4063    1.9942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0984    1.7666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9128    0.0228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3348   -0.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438    0.2207    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 12  2  0  0  0  0
  3 19  1  0  0  0  0
  3 22  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 26  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  2  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 32  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 11  2  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17398325

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
422

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADAzl3gax1ZLIFEisA61y9ACC+KllKjkJiLW+bNiOJrLkvbuHOSjs1BPY6aecmcKOCAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[2-(2-furylmethylamino)thiazol-4-yl]indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[2-(2-furanylmethylamino)-4-thiazolyl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME>
5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[2-(furan-2-ylmethylamino)-1,3-thiazol-4-yl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[2-(2-furfurylamino)thiazol-4-yl]oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H13N3O2S/c20-15-7-11-6-10(3-4-13(11)18-15)14-9-22-16(19-14)17-8-12-2-1-5-21-12/h1-6,9H,7-8H2,(H,17,19)(H,18,20)

> <PUBCHEM_IUPAC_INCHIKEY>
ILECHVNCUOKLBE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.4

> <PUBCHEM_EXACT_MASS>
311.07284784

> <PUBCHEM_MOLECULAR_FORMULA>
C16H13N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
311.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2=C(C=CC(=C2)C3=CSC(=N3)NCC4=CC=CO4)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2=C(C=CC(=C2)C3=CSC(=N3)NCC4=CC=CO4)NC1=O

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
311.07284784

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  16  8
1  18  8
10  11  8
11  14  8
13  14  8
15  18  8
19  20  8
20  21  8
21  22  8
3  19  8
3  22  8
5  15  8
5  16  8
7  10  8
7  8  8
8  13  8

$$$$