49791283
  -OEChem-05142413172D

 41 44  0     0  0  0  0  0  0999 V2000
    6.7863   -1.1113    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3107    2.8159    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352    0.1977    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.3741   -0.3023    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7863    0.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890   -1.1070    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -2.9004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9355    3.1478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8890    0.5024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8741   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8741   -1.1683    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8352   -0.8023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3741   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5783    1.4529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3054   -0.3023    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3741   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5998    1.6592    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2462    2.1972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892    2.6097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741   -2.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9570    3.3540    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8741   -2.9004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3741   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3741   -3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.7664    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2914   -1.3804    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9817   -1.7789    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4567   -0.9563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7664   -0.5578    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6841    0.2346    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6854   -0.3023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1858    1.1977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8528    2.0694    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6841   -1.4974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7644    3.9433    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4941   -2.9004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0641   -4.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6841   -4.3034    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5893    3.9590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8074    4.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4107    3.5738    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 19  1  0  0  0  0
  2 25  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 12  1  0  0  0  0
  4 10  1  0  0  0  0
  4 13  1  0  0  0  0
  4 30  1  0  0  0  0
  5 13  2  0  0  0  0
  6 12  2  0  0  0  0
  6 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 23  2  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  2  0  0  0  0
 10 11  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 11 16  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 17 32  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 34  1  0  0  0  0
 21 35  1  0  0  0  0
 22 24  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  1  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49791283

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
430

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oABAAAAAAAAAAAAAAAAAAWLAAAAsWAAAAAAWAAAB/gAAHgQYAAAADAzBngY/lpbIFAimAzRnZASS3C9xcqkd2KA/fJiObuLE+ZuVsCh82BPY6CewkAIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(5-methoxy-3-pyridyl)-N-[2-(2-pyridyl)ethyl]imidazo[2,1-b][1,3,4]thiadiazol-2-amine

> <PUBCHEM_IUPAC_CAS_NAME>
5-(5-methoxy-3-pyridinyl)-N-[2-(2-pyridinyl)ethyl]-2-imidazo[2,1-b][1,3,4]thiadiazolamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(5-methoxypyridin-3-yl)-<I>N</I>-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

> <PUBCHEM_IUPAC_NAME>
5-(5-methoxypyridin-3-yl)-N-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(5-methoxypyridin-3-yl)-N-(2-pyridin-2-ylethyl)imidazo[2,1-b][1,3,4]thiadiazol-2-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[5-(5-methoxy-3-pyridyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]-[2-(2-pyridyl)ethyl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16N6OS/c1-24-14-8-12(9-18-10-14)15-11-21-17-23(15)22-16(25-17)20-7-5-13-4-2-3-6-19-13/h2-4,6,8-11H,5,7H2,1H3,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
ZJYMAAWQZNWJJG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
352.11063033

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16N6OS

> <PUBCHEM_MOLECULAR_WEIGHT>
352.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CN=CC(=C1)C2=CN=C3N2N=C(S3)NCCC4=CC=CC=N4

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CN=CC(=C1)C2=CN=C3N2N=C(S3)NCCC4=CC=CC=N4

> <PUBCHEM_CACTVS_TPSA>
106

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.11063033

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <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  12  8
1  13  8
14  17  8
14  18  8
16  20  8
17  19  8
19  21  8
20  22  8
22  24  8
23  24  8
3  12  8
3  5  8
3  9  8
5  13  8
6  12  8
6  15  8
7  16  8
7  23  8
8  18  8
8  21  8
9  15  8

$$$$