41133336
  -OEChem-05112409492D

 50 53  0     0  0  0  0  0  0999 V2000
    7.6649    4.1530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.2816   -0.5571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5673   -3.9468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353    1.3391    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.6828    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781    3.0339    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.9986    2.5697    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    0.9267    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    0.1219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    1.8772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.8395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -2.7900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6353   -1.0952    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674    2.0834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6138   -1.3014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566   -2.9963    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9244   -2.2520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2566    3.2402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2601   -0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5458   -4.1530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6593    4.0468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8655    3.0682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751   -1.7206    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684   -2.2530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8819    0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9684    2.4969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3751    1.9646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.6881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.9319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640   -3.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4427   -0.5059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5311   -2.3798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8640    3.4954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1323   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8668   -0.8912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3880   -0.1567    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4179   -4.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1524   -4.2809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6736   -3.5463    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0749    4.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4314    2.8151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 25  1  0  0  0  0
  1 28  1  0  0  0  0
  2 22  1  0  0  0  0
  2 26  1  0  0  0  0
  3 23  1  0  0  0  0
  3 27  1  0  0  0  0
  4 21  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 21  1  0  0  0  0
  6 25  1  0  0  0  0
  6 42  1  0  0  0  0
  7 25  2  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 16  2  0  0  0  0
 10 12  2  0  0  0  0
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 11 14  1  0  0  0  0
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 13 21  1  0  0  0  0
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 18 38  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 24  2  0  0  0  0
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 26 43  1  0  0  0  0
 26 44  1  0  0  0  0
 26 45  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 28 29  2  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
41133336

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
539

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/AAAHgQQAAAADAzF3ga/1/PMFAisAzV3dACC+KlxKjlJ2C0+bJiMJ/LEvZuEMCht0RfI6Ce86dyegAABCAACAAAAAAIQAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-thiazol-2-yl-acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[1-[(3,5-dimethoxyphenyl)methyl]-3-indolyl]-N-(2-thiazolyl)acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-<I>N</I>-(1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(1,3-thiazol-2-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[1-[(3,5-dimethoxyphenyl)methyl]indol-3-yl]-N-(1,3-thiazol-2-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[1-(3,5-dimethoxybenzyl)indol-3-yl]-N-thiazol-2-yl-acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21N3O3S/c1-27-17-9-15(10-18(12-17)28-2)13-25-14-16(19-5-3-4-6-20(19)25)11-21(26)24-22-23-7-8-29-22/h3-10,12,14H,11,13H2,1-2H3,(H,23,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
HVNOXMQHBILFKN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
407.13036271

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
407.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CC(=C1)CN2C=C(C3=CC=CC=C32)CC(=O)NC4=NC=CS4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC(=CC(=C1)CN2C=C(C3=CC=CC=C32)CC(=O)NC4=NC=CS4)OC

> <PUBCHEM_CACTVS_TPSA>
93.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
407.13036271

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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  25  8
1  28  8
10  12  8
14  19  8
14  20  8
15  17  8
16  18  8
17  18  8
19  23  8
20  22  8
22  24  8
23  24  8
28  29  8
5  12  8
5  8  8
7  25  8
7  29  8
8  15  8
8  9  8
9  10  8
9  16  8

$$$$