877369
 OpenBabel05082101102D

 42 45  0  0  0  0  0  0  0  0999 V2000
    6.8069   -0.4720    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390    0.5280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1671   -0.8771    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9718    0.5167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -0.9720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0749   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0031    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9409   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370    1.0280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2710    0.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000   -0.1401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5000    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8970   -1.0066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6730   -0.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8970    1.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5390   -0.4720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.7260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    1.5920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8031   -0.4928    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8031    0.5488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0392   -1.4838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5424   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3394   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1370    1.6480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7341    0.8380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900   -0.6770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    2.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2744   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0715   -1.4469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8898   -1.6266    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4050   -1.5920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.8898    1.6826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.7260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1900    2.1289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3388   -0.8049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3388    0.8609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 19  1  0  0  0  0
  2 21  2  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 26  1  0  0  0  0
  4  7  2  0  0  0  0
  4  8  1  0  0  0  0
  5 12  1  0  0  0  0
  5 21  1  0  0  0  0
  5 37  1  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  2  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 18  2  0  0  0  0
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 17 23  1  0  0  0  0
 17 33  1  0  0  0  0
 18 24  1  0  0  0  0
 18 36  1  0  0  0  0
 19 21  1  0  0  0  0
 19 34  1  0  0  0  0
 19 35  1  0  0  0  0
 20 25  1  0  0  0  0
 20 38  1  0  0  0  0
 22 23  2  0  0  0  0
 22 39  1  0  0  0  0
 23 40  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
877369

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
460

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
2

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFjB9AAAHgQQAAAADAiF3wCx0PbJkAioAydydACCgC2hErAJmSAwdJiIaKLAmZGUIAholALoyCcQgIAOiAAAQAAQACAQAACAACAAQAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-(2-naphthyl)acetamide

>  <PUBCHEM_IUPAC_CAS_NAME>
2-(1H-benzimidazol-2-ylmethylthio)-N-(2-naphthalenyl)acetamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-(1<I>H</I>-benzimidazol-2-ylmethylsulfanyl)-<I>N</I>-naphthalen-2-ylacetamide

>  <PUBCHEM_IUPAC_NAME>
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-naphthalen-2-ylacetamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(1H-benzimidazol-2-ylmethylsulfanyl)-N-naphthalen-2-yl-ethanamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(1H-benzimidazol-2-ylmethylthio)-N-(2-naphthyl)acetamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17N3OS/c24-20(21-16-10-9-14-5-1-2-6-15(14)11-16)13-25-12-19-22-17-7-3-4-8-18(17)23-19/h1-11H,12-13H2,(H,21,24)(H,22,23)

>  <PUBCHEM_IUPAC_INCHIKEY>
UCPAPCWOXXMNFC-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
4.1

>  <PUBCHEM_EXACT_MASS>
347.109233

>  <PUBCHEM_MOLECULAR_FORMULA>
C20H17N3OS

>  <PUBCHEM_MOLECULAR_WEIGHT>
347.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C2C=C(C=CC2=C1)NC(=O)CSCC3=NC4=CC=CC=C4N3

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C2C=C(C=CC2=C1)NC(=O)CSCC3=NC4=CC=CC=C4N3

>  <PUBCHEM_CACTVS_TPSA>
83.1

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
347.109233

>  <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>
10  14  8
10  20  8
12  13  8
12  15  8
14  15  8
16  22  8
17  23  8
18  24  8
20  25  8
22  23  8
24  25  8
3  6  8
3  7  8
4  7  8
4  8  8
6  16  8
6  8  8
8  17  8
9  10  8
9  13  8
9  18  8

$$$$
