60423898
  -OEChem-05052406202D

 54 57  0     0  0  0  0  0  0999 V2000
    7.2566    0.7209    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   10.1547   -0.2639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    1.3396    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6745   -4.6295    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.6301   -4.2103    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    3.0344    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9541   -1.3486    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    3.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    4.6439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    2.0839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    1.8777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    0.9272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -0.2296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -0.4358    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9484   -1.2424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6188   -1.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2878    0.2346    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3115   -2.9360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5966   -1.7748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9819   -3.6780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9597   -3.4684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2670   -2.5168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6967   -4.8392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6079   -4.0007    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    3.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7227    4.2539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    4.9531    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    5.2108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.4592    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.2192    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5812    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9880    2.4973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.6492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.0292    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6643    0.8398    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2575    0.3075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9534   -0.3169    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5467   -0.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2219    0.8511    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7052   -3.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7872   -1.1848    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8733   -2.3868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5668   -4.2329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0905   -4.9691    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8267   -5.4454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7378   -4.6070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2141   -3.8708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.4779   -3.3945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  1  0  0  0  0
  2 23  1  0  0  0  0
  3 12  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  2  0  0  0  0
  8  9  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 10  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  0  0  0  0
 14 17  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 17  2  0  0  0  0
 16 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 18 42  1  0  0  0  0
 19 20  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 28  2  0  0  0  0
 25 47  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 48  1  0  0  0  0
 29 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
 30 53  1  0  0  0  0
 30 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60423898

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
567

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB0AAAHgQAAAAADAzF3gayx5MIFAisAyVyVACC+KBhKjgIiDU+7JgNJqLksZuEMCpkxhHq6Aew0JIOIAABAAACQABAAAIAAASAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,3-dihydroindol-1-yl)-3-[[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methylsulfanyl]propan-1-one

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methylthio]-1-indolin-1-yl-propan-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O3S2/c1-27-20-8-7-17(13-21(20)28-2)23-24-18(15-30-23)14-29-12-10-22(26)25-11-9-16-5-3-4-6-19(16)25/h3-8,13,15H,9-12,14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
MKWVMBCYEFCOKZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
440.12283498

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
440.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CSCCC(=O)N3CCC4=CC=CC=C43)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)CSCCC(=O)N3CCC4=CC=CC=C43)OC

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
440.12283498

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  11  8
10  13  8
11  14  8
13  16  8
14  17  8
16  17  8
2  21  8
2  23  8
20  23  8
22  24  8
22  25  8
24  26  8
25  28  8
26  27  8
27  28  8
7  20  8
7  21  8

$$$$