4113038
  -OEChem-06201303362D

 44 47  0     0  0  0  0  0  0999 V2000
    8.4109   -0.9186    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.7473   -1.5572    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -3.7093    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245    0.6747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7582   -1.3482    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1905   -0.8253    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2200   -2.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2418   -2.5278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5772   -3.0707    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827   -2.1002    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.0565    1.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9226    2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9226    3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0565    0.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1905    2.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8165    1.6400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0565    3.6747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1905    3.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8165    3.7093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1905    0.1747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7226    2.1538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7226    3.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3245   -1.3253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7418   -1.6617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1595   -2.3662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1650   -2.2617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -2.9662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1045   -2.3081    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2686    0.0921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6671    0.7823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    1.8647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8093    1.0200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0565    4.2947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6536    3.4847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8093    4.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    1.8418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.2583    3.5076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7274   -1.1353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9886   -2.9622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7168   -2.6380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8294   -3.6371    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6438   -1.8932    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 27  1  0  0  0  0
  3 28  1  0  0  0  0
  4 20  2  0  0  0  0
  5 26  2  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  6 39  1  0  0  0  0
  7  8  1  0  0  0  0
  7 23  2  0  0  0  0
  8 24  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 42  1  0  0  0  0
 10 27  2  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 15 18  1  0  0  0  0
 15 32  1  0  0  0  0
 16 21  1  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 19 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 40  1  0  0  0  0
 25 41  1  0  0  0  0
 28 29  2  0  0  0  0
 28 43  1  0  0  0  0
 29 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4113038

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
584

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABgAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAADB9AAAHgQYAAAADADF2gS9kdLIEAiuAjF3dAAS8atxCjlNyA0YIIiIIDKAnRGEIAA4kQIIiCcYiMCOgAACAAAQAAAAAAQAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1-naphthyl)-N-[5-[2-oxo-2-(thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1-naphthalenyl)-N-[5-[[2-oxo-2-(2-thiazolylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
2-naphthalen-1-yl-N-[5-[2-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-naphthalen-1-yl-N-[5-[2-oxidanylidene-2-(1,3-thiazol-2-ylamino)ethyl]sulfanyl-1,3,4-thiadiazol-2-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[5-[[2-keto-2-(thiazol-2-ylamino)ethyl]thio]-1,3,4-thiadiazol-2-yl]-2-(1-naphthyl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H15N5O2S3/c25-15(10-13-6-3-5-12-4-1-2-7-14(12)13)21-18-23-24-19(29-18)28-11-16(26)22-17-20-8-9-27-17/h1-9H,10-11H2,(H,20,22,26)(H,21,23,25)

> <PUBCHEM_IUPAC_INCHIKEY>
OXMAXIBELMDPPP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
441.038788

> <PUBCHEM_MOLECULAR_FORMULA>
C19H15N5O2S3

> <PUBCHEM_MOLECULAR_WEIGHT>
441.5497

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C(=C1)C=CC=C2CC(=O)NC3=NN=C(S3)SCC(=O)NC4=NC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C(=C1)C=CC=C2CC(=O)NC3=NN=C(S3)SCC(=O)NC4=NC=CS4

> <PUBCHEM_CACTVS_TPSA>
179

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
441.038788

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
25

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  23  8
1  24  8
10  27  8
10  29  8
11  12  8
11  15  8
12  13  8
12  16  8
13  17  8
13  19  8
15  18  8
16  21  8
17  18  8
19  22  8
21  22  8
28  29  8
3  27  8
3  28  8
7  23  8
7  8  8
8  24  8

$$$$