51467559
  -OEChem-04232417512D

 38 41  0     1  0  0  0  0  0999 V2000
    4.3907   -0.8382    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1013   -2.1746    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045    2.1674    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -2.9793    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8688   -0.1801    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4839    0.9414    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5176   -1.3698    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    8.5714   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5714   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1013   -2.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8283   -0.4193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -1.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8394   -2.6746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9734   -1.1746    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0598   -1.5813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8907    0.0278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4894    1.0459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    1.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.8255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136    3.5686    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0802   -0.9305    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -0.5546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7102   -3.5686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4176   -0.6119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0209    0.1700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2390   -0.2267    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7054   -3.7946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3024   -2.9846    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9309   -2.1878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8878    0.8959    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5327    0.4274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8484    1.4430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1993    2.8903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0424    4.1751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3 20  1  0  0  0  0
  3 23  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 16  1  0  0  0  0
  5 18  2  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 35  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  1  0  0  0
  7 24  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 25  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
 14 15  2  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 17  2  0  0  0  0
 17 32  1  0  0  0  0
 19 20  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 37  1  0  0  0  0
 23 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51467559

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
450

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABAAAAAAAAAAAAAAAAAAWLEgAAwAAAAAAAAAFgB8AAAHgQQAAAADQzl3gaz1ZLIFEisA61y9ACC+KllKjkJiLW+bNiOJrLkvbuHOSjs1BPY6aecmcKOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R)-5-[2-(2-furylmethylamino)thiazol-4-yl]-3-methyl-indolin-2-one

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R)-5-[2-(2-furfurylamino)thiazol-4-yl]-3-methyl-oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15N3O2S/c1-10-13-7-11(4-5-14(13)19-16(10)21)15-9-23-17(20-15)18-8-12-3-2-6-22-12/h2-7,9-10H,8H2,1H3,(H,18,20)(H,19,21)/t10-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
DOMRIKOOTLUDAE-SNVBAGLBSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
325.08849790

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
325.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C2=C(C=CC(=C2)C3=CSC(=N3)NCC4=CC=CO4)NC1=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1C2=C(C=CC(=C2)C3=CSC(=N3)NCC4=CC=CO4)NC1=O

> <PUBCHEM_CACTVS_TPSA>
95.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
325.08849790

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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  17  8
1  18  8
11  13  8
13  15  8
14  15  8
16  17  8
20  21  8
21  22  8
22  23  8
3  20  8
3  23  8
5  16  8
5  18  8
7  12  5
8  11  8
8  9  8
9  14  8

$$$$