42601085
  -OEChem-04252413432D

 57 60  0     0  0  0  0  0  0999 V2000
   10.1279   -0.8404    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   12.1279   -4.3045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3404    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.9149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.6451    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.0357    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1871    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.4978    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7320    0.1596    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000   -1.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.1279   -0.8404    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1279   -2.5724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   11.6279   -3.4385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -4.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6402    1.9512    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8046    1.1712    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4616    1.0427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0447    2.3177    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8803    3.0976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2830    3.6460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4474    2.8661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.4604    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.0304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179    0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3179   -2.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7299    4.1119    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3332    4.8938    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5513    4.4971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -1.3035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.1504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.3773    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379    0.5626    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9379   -2.2434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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   13.7479   -4.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.1279   -3.6845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1 24  1  0  0  0  0
  2 29  1  0  0  0  0
  2 30  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 33  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  7  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
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  9 14  1  0  0  0  0
 10 13  1  0  0  0  0
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 10 35  1  0  0  0  0
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 11 18  1  0  0  0  0
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 13 19  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 15  2  0  0  0  0
 14 39  1  0  0  0  0
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 22 50  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
42601085

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
505

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB9AAAHgQQAAAADAzB3wY/t5/MHAigAzZnZACCiC0xOrAJ2Lg+fJiMbuLkuZuUMChs0BPo6CeQwIAOEIAAAAAAAAAhAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methyl-imidazo[1,2-a]pyridin-3-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-butyl-2-[4-[(4-methoxyphenyl)thio]phenyl]-7-methyl-3-imidazo[1,2-a]pyridinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methylimidazo[1,2-a]pyridin-3-amine

> <PUBCHEM_IUPAC_NAME>
N-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methylimidazo[1,2-a]pyridin-3-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-butyl-2-[4-(4-methoxyphenyl)sulfanylphenyl]-7-methyl-imidazo[1,2-a]pyridin-3-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
butyl-[2-[4-[(4-methoxyphenyl)thio]phenyl]-7-methyl-imidazo[1,2-a]pyridin-3-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H27N3OS/c1-4-5-15-26-25-24(27-23-17-18(2)14-16-28(23)25)19-6-10-21(11-7-19)30-22-12-8-20(29-3)9-13-22/h6-14,16-17,26H,4-5,15H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
OQGAUJGLCAOXMM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
7.4

> <PUBCHEM_EXACT_MASS>
417.18748367

> <PUBCHEM_MOLECULAR_FORMULA>
C25H27N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
417.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC=C(C=C3)SC4=CC=C(C=C4)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=C(N=C2N1C=CC(=C2)C)C3=CC=C(C=C3)SC4=CC=C(C=C4)OC

> <PUBCHEM_CACTVS_TPSA>
63.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
417.18748367

> <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>
11  17  8
11  18  8
12  16  8
14  15  8
15  16  8
17  21  8
18  22  8
21  23  8
22  23  8
24  25  8
24  26  8
25  27  8
26  28  8
27  29  8
28  29  8
3  12  8
3  6  8
3  9  8
5  7  8
5  9  8
6  7  8
9  14  8

$$$$