53393842
  -OEChem-05251313402D

 55 58  0     0  0  0  0  0  0999 V2000
    6.1105    0.9972    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.8803    4.8332    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5714   -4.3320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -2.9231    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    3.1383    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887    0.3391    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038   -0.7824    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.2375    1.5289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8211    2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2913    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    1.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5481    4.0888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5592    2.8336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.5267    4.2951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6932    1.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8373    5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7796    1.7403    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6105    0.1312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2092   -0.8869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8025   -1.8005    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8080   -1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3903   -2.6095    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836   -3.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -2.8185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -3.6276    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1646   -5.2456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.8366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9865    0.9620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7749    1.2196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    1.9189    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2820    2.7483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    0.7136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4252    3.9536    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0223    3.1436    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5472    3.6754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1405    4.2077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4266    5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0299    5.8349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2480    5.4382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6507    2.3468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2525   -0.2684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6077   -0.7369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5682   -1.2840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4436   -1.4034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0069   -2.5447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7369   -4.1940    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5982   -4.9934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9124   -5.8120    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7310   -5.4978    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336   -3.5844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7478   -4.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5664   -4.0888    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  1 21  1  0  0  0  0
  2 15  2  0  0  0  0
  3 26  1  0  0  0  0
  3 29  1  0  0  0  0
  4 27  1  0  0  0  0
  4 30  1  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 21  2  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 46  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 35  1  0  0  0  0
 13 16  2  0  0  0  0
 13 36  1  0  0  0  0
 14 16  1  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 20  2  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  2  0  0  0  0
 25 48  1  0  0  0  0
 26 28  1  0  0  0  0
 27 28  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
 30 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53393842

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
568

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQQAAAADAzF3gaz15PIFAisAyVydACC+KlhKjkJiLU+bJiMJ6LkuZuEMChtxhfI6Cew4NwOCAADCAACAAAQAAYQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]thiazol-4-yl]indolin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-4-thiazolyl]-2,3-dihydroindol-1-yl]-1-propanone

> <PUBCHEM_IUPAC_NAME>
1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[5-[2-[(3,5-dimethoxyphenyl)methylamino]-1,3-thiazol-4-yl]-2,3-dihydroindol-1-yl]propan-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[5-[2-[(3,5-dimethoxybenzyl)amino]thiazol-4-yl]indolin-1-yl]propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H25N3O3S/c1-4-22(27)26-8-7-17-11-16(5-6-21(17)26)20-14-30-23(25-20)24-13-15-9-18(28-2)12-19(10-15)29-3/h5-6,9-12,14H,4,7-8,13H2,1-3H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
JVRVXVSJFKRKNT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
423.161663

> <PUBCHEM_MOLECULAR_FORMULA>
C23H25N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
423.5279

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NCC4=CC(=CC(=C4)OC)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCC(=O)N1CCC2=C1C=CC(=C2)C3=CSC(=N3)NCC4=CC(=CC(=C4)OC)OC

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
423.161663

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  20  8
1  21  8
10  11  8
10  12  8
11  13  8
12  14  8
13  16  8
14  16  8
18  20  8
23  24  8
23  25  8
24  27  8
25  26  8
26  28  8
27  28  8
6  18  8
6  21  8

$$$$