55896094
  -OEChem-04242412562D

 55 59  0     1  0  0  0  0  0999 V2000
    6.5171   -2.0176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8994    0.7784    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2114   -5.7814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.9074   -3.8122    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.7867    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.6103    1.9351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9774   -1.5202    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2592   -3.2798    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    5.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    6.3962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    6.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9674    3.6300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    2.6794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.0914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    4.3743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    2.4732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138    4.1680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244    3.2175    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209    0.9846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2531    0.2403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637   -0.7102    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5153   -1.0176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5665   -2.3282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9296   -4.0218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6222   -4.9734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6717   -5.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6734   -6.2841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6250   -6.5914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    5.1767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    6.0062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    6.7054    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    6.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    3.7488    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    3.2165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    7.2114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.7814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    6.4014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427    4.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    1.8839    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0036    2.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0279    4.6295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311    3.0897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8705    0.7282    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7062   -0.0517    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0163   -0.6523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6529   -3.4098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1695   -4.9205    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1725   -6.6494    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8176   -7.1808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 27  1  0  0  0  0
  1 28  1  0  0  0  0
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  5 13  1  0  0  0  0
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  6 24  1  0  0  0  0
  6 46  1  0  0  0  0
  7 26  1  0  0  0  0
  7 28  2  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 52  1  0  0  0  0
  9 10  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 12  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
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 11 15  2  0  0  0  0
 12 16  2  0  0  0  0
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 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
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 18 19  2  0  0  0  0
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 21 45  1  0  0  0  0
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 23 48  1  0  0  0  0
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 25 26  1  0  0  0  0
 25 49  1  0  0  0  0
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 26 27  2  0  0  0  0
 27 51  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
 31 32  1  0  0  0  0
 31 53  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
55896094

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
695

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWLEgAAwYAAAAAAAAFgB9AAAHgQQAAAADAzl3gax1ZPIFEisA61y9AKC+KllKjkJiBX+bMiOJjrk/b+HOSjs1RPY6aeYl4IOAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H22N4O3S/c30-23(14-19-16-33-25(26-19)28-24(31)22-10-5-13-32-22)27-20-8-3-1-7-18(20)15-29-12-11-17-6-2-4-9-21(17)29/h1-10,13,16H,11-12,14-15H2,(H,27,30)(H,26,28,31)

> <PUBCHEM_IUPAC_INCHIKEY>
QBDREWRIEAVMGY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
458.14126175

> <PUBCHEM_MOLECULAR_FORMULA>
C25H22N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(C2=CC=CC=C21)CC3=CC=CC=C3NC(=O)CC4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(C2=CC=CC=C21)CC3=CC=CC=C3NC(=O)CC4=CSC(=N4)NC(=O)C5=CC=CO5

> <PUBCHEM_CACTVS_TPSA>
116

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.14126175

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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  27  8
1  28  8
11  12  8
11  15  8
12  16  8
14  17  8
14  20  8
15  18  8
16  19  8
17  21  8
18  19  8
20  22  8
21  23  8
22  23  8
26  27  8
3  30  8
3  33  8
30  31  8
31  32  8
32  33  8
7  26  8
7  28  8

$$$$