53377436
  -OEChem-05112401082D

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    5.5714    4.7042    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375   -2.7662    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    7.5887    0.0331    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1646    5.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53377436

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
683

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz15PIFAisAyVydACC+KllKjkJiDW+bNiMZ7LkvbuUMShtxxfI6ae66NyOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[1-[2-(dimethylamino)acetyl]indolin-5-yl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[1-[2-(dimethylamino)-1-oxoethyl]-2,3-dihydroindol-5-yl]-2-thiazolyl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[1-[2-(dimethylamino)acetyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3,5-dimethoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[1-[2-(dimethylamino)ethanoyl]-2,3-dihydroindol-5-yl]-1,3-thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[1-[2-(dimethylamino)acetyl]indolin-5-yl]thiazol-2-yl]-3,5-dimethoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H26N4O4S/c1-27(2)13-22(29)28-8-7-16-9-15(5-6-21(16)28)20-14-33-24(25-20)26-23(30)17-10-18(31-3)12-19(11-17)32-4/h5-6,9-12,14H,7-8,13H2,1-4H3,(H,25,26,30)

> <PUBCHEM_IUPAC_INCHIKEY>
JQRXLIRPLIXWTM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
466.16747650

> <PUBCHEM_MOLECULAR_FORMULA>
C24H26N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
466.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN(C)CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN(C)CC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NC(=O)C4=CC(=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
466.16747650

> <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  21  8
1  24  8
12  13  8
12  14  8
13  15  8
14  17  8
15  18  8
17  18  8
20  21  8
26  27  8
26  28  8
27  30  8
28  29  8
29  31  8
30  31  8
8  20  8
8  24  8

$$$$