60927606
  -OEChem-04262416232D

 36 37  0     0  0  0  0  0  0999 V2000
    4.5981    1.5600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -2.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  8  2  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 21  1  0  0  0  0
  4 13  1  0  0  0  0
  4 32  1  0  0  0  0
  4 33  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  7 12  1  0  0  0  0
  9 14  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  1  0  0  0  0
 10 23  1  0  0  0  0
 11 15  1  0  0  0  0
 11 24  1  0  0  0  0
 12 16  2  0  0  0  0
 12 25  1  0  0  0  0
 13 17  2  0  0  0  0
 14 15  2  0  0  0  0
 14 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 17  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 19  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 19 20  2  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 20 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60927606

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
334

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgQQAAAADAiF2ACwwYLAAAiIAiVSUACCAAAlChAIiB0AZMgIIDLglZGEIQhglADoyYcciACOAAAAQAAAAQAAAACAAAACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-allylsulfanylphenyl)-3-amino-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-amino-N-[2-(prop-2-enylthio)phenyl]benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-amino-<I>N</I>-(2-prop-2-enylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_NAME>
3-amino-N-(2-prop-2-enylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-azanyl-N-(2-prop-2-enylsulfanylphenyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(allylthio)phenyl]-3-amino-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H16N2OS/c1-2-10-20-15-9-4-3-8-14(15)18-16(19)12-6-5-7-13(17)11-12/h2-9,11H,1,10,17H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
UCNRRCNDSYBGHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
284.09833431

> <PUBCHEM_MOLECULAR_FORMULA>
C16H16N2OS

> <PUBCHEM_MOLECULAR_WEIGHT>
284.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C=CCSC1=CC=CC=C1NC(=O)C2=CC(=CC=C2)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C=CCSC1=CC=CC=C1NC(=O)C2=CC(=CC=C2)N

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
284.09833431

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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  13  8
11  15  8
12  16  8
13  17  8
14  15  8
16  17  8
5  6  8
5  9  8
6  11  8
7  10  8
7  12  8
9  14  8

$$$$