67563485
  -OEChem-05092421462D

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    6.2458   -3.8694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6397    2.9242    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    9.3421    0.9755    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2585   -0.6953    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1110   -3.3679    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.8421    1.8415    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    7.5692   -1.6458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.9014   -2.3901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803   -0.3906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5803    0.6094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9066   -2.2873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5015   -3.2016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5237   -3.4112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1186   -4.3254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1238   -4.2226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142   -3.2448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5045    1.3215    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7858    2.4450    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.2310    1.8812    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    8.9665    3.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1413    3.9258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.5762    2.7293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421    0.3555    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9621    0.9755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3421    1.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2382    4.3902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.0050    4.2606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4511    1.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9518   -2.1337    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2 32  1  0  0  0  0
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  4  8  1  0  0  0  0
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  9  6  1  1  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 21  1  0  0  0  0
  8 24  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
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 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 16  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
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 16 19  2  0  0  0  0
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 25 53  1  0  0  0  0
 26 54  1  0  0  0  0
 27 28  2  0  0  0  0
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 29 30  2  0  0  0  0
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 31 32  2  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
67563485

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWLFiQAwAAAAAAAAAFgB/gAAHgYEAAAADC7B3iQyxfMcEAitA6VyVgCDgKAnLzBo2Dm+btoIZvrh17OUMYhmxhnoyce8iYCeAAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[(3R)-1-ethylpyrrolidin-3-yl]-N-methyl-indole-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-N-[(3R)-1-ethyl-3-pyrrolidinyl]-N-methyl-2-indolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-<I>N</I>-[(3<I>R</I>)-1-ethylpyrrolidin-3-yl]-<I>N</I>-methylindole-2-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[(3R)-1-ethylpyrrolidin-3-yl]-N-methylindole-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-N-[(3R)-1-ethylpyrrolidin-3-yl]-N-methyl-indole-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-N-[(3R)-1-ethylpyrrolidin-3-yl]-N-methyl-indole-2-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H25ClN4O2S/c1-3-28-11-10-18(15-28)27(2)24(30)20-12-16-6-4-5-7-19(16)29(20)14-17-13-21(31-26-17)22-8-9-23(25)32-22/h4-9,12-13,18H,3,10-11,14-15H2,1-2H3/t18-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WCICTJKLYGAIIQ-GOSISDBHSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
468.1386749

> <PUBCHEM_MOLECULAR_FORMULA>
C24H25ClN4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
469.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCC(C1)N(C)C(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CC[C@H](C1)N(C)C(=O)C2=CC3=CC=CC=C3N2CC4=NOC(=C4)C5=CC=C(S5)Cl

> <PUBCHEM_CACTVS_TPSA>
82.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
468.1386749

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
16  19  8
18  20  8
18  22  8
19  20  8
2  29  8
2  32  8
20  23  8
22  25  8
23  26  8
24  27  8
25  26  8
27  28  8
29  30  8
30  31  8
31  32  8
4  28  8
4  8  8
9  6  5
7  16  8
7  18  8
8  24  8

$$$$