56243804
  -OEChem-05072401422D

 54 58  0     0  0  0  0  0  0999 V2000
   10.5056   -2.0706    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.7352    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -0.0402    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.9239   -3.6168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2505   -3.7494    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.4301    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9030    1.6547    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.4544   -0.7600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.2661   -2.3463    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    4.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    5.0395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.4796    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.2733    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    1.3228    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    3.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    1.8609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    1.1166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    2.8114    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1921    0.4979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2136    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5028   -0.4526    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9164   -1.2626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4561   -1.7600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1633   -3.3410    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9734   -3.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.9751   -4.9274    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9267   -5.2348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5131   -4.4248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    3.8201    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    4.6495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    5.3488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    5.6064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.8548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6148    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.0448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.4248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    0.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    3.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.5273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3170    2.1161    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8059    0.5853    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2127    1.1176    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2964   -1.2637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8321   -2.0932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4741   -5.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1193   -5.8241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.1331   -4.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  1 29  1  0  0  0  0
  2 14  2  0  0  0  0
  3 26  2  0  0  0  0
  4 31  1  0  0  0  0
  4 34  1  0  0  0  0
  5 30  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 22  1  0  0  0  0
  7 26  1  0  0  0  0
  7 47  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
  9 51  1  0  0  0  0
 10 11  1  0  0  0  0
 10 35  1  0  0  0  0
 10 36  1  0  0  0  0
 11 12  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  2  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  1  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 19  2  0  0  0  0
 18 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  1  0  0  0  0
 20 43  1  0  0  0  0
 21 24  2  0  0  0  0
 21 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 27 28  2  0  0  0  0
 28 50  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 32 52  1  0  0  0  0
 33 34  2  0  0  0  0
 33 53  1  0  0  0  0
 34 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56243804

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
759

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAFgB9AAAHgQQAAAADAzl3gax1ZPIFEisA61y9AKC+KllKjkJiBX+bMiOJjrk/b+HOSjs1xPY6aeYn4KeCAAAAAACAAAQAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[2-[4-(indoline-1-carbonyl)anilino]-2-oxo-ethyl]thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[2-[4-[2,3-dihydroindol-1-yl(oxo)methyl]anilino]-2-oxoethyl]-2-thiazolyl]-2-furancarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[2-[4-(2,3-dihydroindole-1-carbonyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[2-[4-(2,3-dihydroindole-1-carbonyl)anilino]-2-oxoethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[2-[[4-(2,3-dihydroindol-1-ylcarbonyl)phenyl]amino]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]furan-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[2-[4-(indoline-1-carbonyl)anilino]-2-keto-ethyl]thiazol-2-yl]-2-furamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H20N4O4S/c30-22(14-19-15-34-25(27-19)28-23(31)21-6-3-13-33-21)26-18-9-7-17(8-10-18)24(32)29-12-11-16-4-1-2-5-20(16)29/h1-10,13,15H,11-12,14H2,(H,26,30)(H,27,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
LIWLNSBOQPMWFK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
472.12052631

> <PUBCHEM_MOLECULAR_FORMULA>
C25H20N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
472.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)NC(=O)CC4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=CC=CC=C21)C(=O)C3=CC=C(C=C3)NC(=O)CC4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
133

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
472.12052631

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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  28  8
1  29  8
12  13  8
12  15  8
13  16  8
15  18  8
16  19  8
17  20  8
17  21  8
18  19  8
20  23  8
21  24  8
22  23  8
22  24  8
27  28  8
31  32  8
32  33  8
33  34  8
4  31  8
4  34  8
8  27  8
8  29  8

$$$$