60809
  -OEChem-05092410022D

 42 43  0     1  0  0  0  0  0999 V2000
    2.3660    2.2048    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261    0.9447    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8341    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    2.0570    1.2537    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.2048    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0634    1.9740    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3203    1.3048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0145    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3692    1.6138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7576    2.3341    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6750    1.2537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7087    2.0250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.8090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -0.9417    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.2515    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.7264    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.4167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.5241    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3545    2.5214    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5749    2.3557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0292    0.7574    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8089    0.9231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7234    1.1175    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5031    1.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -2.8710    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.6441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.7971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6603    2.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8807    1.9956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0487    2.8815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2691    2.7158    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5171    1.4354    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2984    1.8335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9003    2.6147    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  2 16  1  0  0  0  0
  2 18  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  4 14  2  0  0  0  0
  5 18  2  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 16  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 17  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 18  1  0  0  0  0
 15 33  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 19  1  0  0  0  0
 17 38  1  0  0  0  0
 17 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60809

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
298

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzIABAAAAAAAAAAAAAAAAAAWAAAAAgAAAAAAAAAAABgAAAHgAAQAAADAjhlgYChBMABACgAyRiQASCCAQgcAAAmAAtUBgOYAKEwQMPCCCEQACIwAegQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_CAS_NAME>
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-hexoxy-4-(1-methyl-3,6-dihydro-2<I>H</I>-pyridin-5-yl)-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_NAME>
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-hexoxy-4-(1-methyl-3,6-dihydro-2H-pyridin-5-yl)-1,2,5-thiadiazole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H23N3OS/c1-3-4-5-6-10-18-14-13(15-19-16-14)12-8-7-9-17(2)11-12/h8H,3-7,9-11H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JOLJIIDDOBNFHW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
281.15618354

> <PUBCHEM_MOLECULAR_FORMULA>
C14H23N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
281.42

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCOC1=NSN=C1C2=CCCN(C2)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCOC1=NSN=C1C2=CCCN(C2)C

> <PUBCHEM_CACTVS_TPSA>
66.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.15618354

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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  4  8
1  5  8
14  18  8
4  14  8
5  18  8

$$$$