5510
 OpenBabel05082101102D

 39 41  0  0  0  0  0  0  0  0999 V2000
    6.3301    0.9827    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.5173    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.5520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.4827    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.0381    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.0035    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5173    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -1.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.2927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1027    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -1.5173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.3502    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    1.3156    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  2  0  0  0  0
  2  7  1  0  0  0  0
  2 16  1  0  0  0  0
  3  6  1  0  0  0  0
  3 16  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 15  2  0  0  0  0
  6  9  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 17  1  0  0  0  0
 10 22  1  0  0  0  0
 11 12  2  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 20  1  0  0  0  0
 13 27  1  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 21  1  0  0  0  0
 15 29  1  0  0  0  0
 17 18  2  0  0  0  0
 17 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 21  2  0  0  0  0
 20 35  1  0  0  0  0
 21 36  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5510

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
386

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

>  <PUBCHEM_CACTVS_HBOND_DONOR>
0

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6IABAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAADBVAAAHgQAAAAADAyBmAQyxsMABACEAiRCQACCCAAhIggIiAAObIgMJiLEsZuMMChkwBFI6AeQwLAOoAABQAAQAABAAAKAACAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
O-(2-naphthyl) N-methyl-N-(m-tolyl)carbamothioate

>  <PUBCHEM_IUPAC_CAS_NAME>
N-methyl-N-(3-methylphenyl)carbamothioic acid O-(2-naphthalenyl) ester

>  <PUBCHEM_IUPAC_NAME_MARKUP>
<I>O</I>-naphthalen-2-yl <I>N</I>-methyl-<I>N</I>-(3-methylphenyl)carbamothioate

>  <PUBCHEM_IUPAC_NAME>
O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
O-naphthalen-2-yl N-methyl-N-(3-methylphenyl)carbamothioate

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-methyl-N-(m-tolyl)thiocarbamic acid O-(2-naphthyl) ester

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17NOS/c1-14-6-5-9-17(12-14)20(2)19(22)21-18-11-10-15-7-3-4-8-16(15)13-18/h3-13H,1-2H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FUSNMLFNXJSCDI-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
5.5

>  <PUBCHEM_EXACT_MASS>
307.103085

>  <PUBCHEM_MOLECULAR_FORMULA>
C19H17NOS

>  <PUBCHEM_MOLECULAR_WEIGHT>
307.4

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC=C1)N(C)C(=S)OC2=CC3=CC=CC=C3C=C2

>  <PUBCHEM_CACTVS_TPSA>
44.6

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
307.103085

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
22

>  <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  17  8
11  12  8
13  20  8
14  18  8
15  21  8
17  18  8
20  21  8
4  13  8
4  5  8
4  8  8
5  11  8
5  15  8
6  14  8
6  9  8
7  12  8
7  8  8
9  10  8

$$$$
