24980107
  -OEChem-04252404572D

 48 49  0     0  0  0  0  0  0999 V2000
    7.2437    3.3660    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7728    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2272    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4128    4.9752    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4347    4.7673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.2728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2272    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4951    4.8137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9073    4.0047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4896    4.7092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0884    5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9128    4.1092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.2272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.7272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8595    5.3153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7364    3.4087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4646    3.7329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4248    4.0925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1062    4.6443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5544    5.3258    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6548    5.9794    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8362    6.2936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5220    5.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    2.3554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200    0.8554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.1651    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -0.9172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.4172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.1903    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.0372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -6.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 15  1  0  0  0  0
  2 16  1  0  0  0  0
  2 19  1  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 14  2  0  0  0  0
  7 15  2  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 36  1  0  0  0  0
  9 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 41  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 27  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 16 18  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 19 20  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 25  2  0  0  0  0
 22 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
 26 47  1  0  0  0  0
 26 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24980107

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
459

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABgAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgQYAAAADQyF0gKz1oLABAiuACVycACSCIJhIhkdiAA2bIiMJiLkuZuEMCh03RPo6AewQAAIAEAAAAAAAAAAgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-[(5-isobutyl-1,3,4-thiadiazol-2-yl)amino]-2-oxo-ethyl]sulfanyl-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-methoxyphenyl)-2-[[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]thio]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetamide

> <PUBCHEM_IUPAC_NAME>
N-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxoethyl]sulfanylacetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(4-methoxyphenyl)-2-[2-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]amino]-2-oxidanylidene-ethyl]sulfanyl-ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[2-[(5-isobutyl-1,3,4-thiadiazol-2-yl)amino]-2-keto-ethyl]thio]-N-(4-methoxyphenyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H22N4O3S2/c1-11(2)8-16-20-21-17(26-16)19-15(23)10-25-9-14(22)18-12-4-6-13(24-3)7-5-12/h4-7,11H,8-10H2,1-3H3,(H,18,22)(H,19,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
VXGIISQTJNNGDW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
394.11333292

> <PUBCHEM_MOLECULAR_FORMULA>
C17H22N4O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
394.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CC1=NN=C(S1)NC(=O)CSCC(=O)NC2=CC=C(C=C2)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CC1=NN=C(S1)NC(=O)CSCC(=O)NC2=CC=C(C=C2)OC

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.11333292

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  14  8
1  15  8
17  21  8
17  22  8
21  24  8
22  25  8
23  24  8
23  25  8
6  14  8
6  7  8
7  15  8

$$$$