22573361
  -OEChem-05032422252D

 45 48  0     1  0  0  0  0  0999 V2000
    4.9886   -2.3924    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.1055    2.0520    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.8695    2.3095    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6752    1.3200    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1434   -4.2050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.7294    3.7843    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.4706    2.8184    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.0979    2.2263    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.9928    4.7669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7558    3.1660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1283    3.2755    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6791    1.2329    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2564    0.3266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8300   -0.4926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2602    0.2394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4074   -1.3989    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8376   -0.6669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4112   -1.4861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9924   -2.4795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5698   -3.3858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4188   -1.6604    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5736   -3.4730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4226   -1.7475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.6538    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7154    3.1644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4887    2.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5298    1.7816    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3106    5.2992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3796    4.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5616    3.7548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1701    2.9628    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7223    3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3233    3.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1795    1.7726    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0309    0.8121    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4477   -0.4386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9046    0.7473    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7630   -1.9068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2200   -0.7209    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6808   -1.0985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3116   -4.0349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0670   -1.2396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3824   -2.7079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8813   -4.7669    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7610   -4.1509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 19  1  0  0  0  0
  2 12  2  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  3 34  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 35  1  0  0  0  0
  5 20  1  0  0  0  0
  5 44  1  0  0  0  0
  5 45  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 25  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 22 41  1  0  0  0  0
 23 24  2  0  0  0  0
 23 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
22573361

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
452

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IABAAAAAAAAAAAAAAAAAAeIAAAA8YIAAAAAAAAABQAAAHgQQAAAADSjB2AQwwYLAAAiIAiVSUACCAAAkChAIiJ0IZMgIYDKglZGUIQhglgCoyYcYiACOEAAAAAAAAQAgAAAAAAACACAAAAAQAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-[(2-aminophenyl)thio]-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-aminophenyl)sulfanyl-<I>N</I>-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

> <PUBCHEM_IUPAC_NAME>
4-(2-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-aminophenyl)sulfanyl-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[(2-aminophenyl)thio]-N-(2-azabicyclo[2.2.1]heptan-6-yl)benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3OS/c20-15-3-1-2-4-18(15)24-14-7-5-13(6-8-14)19(23)22-17-10-12-9-16(17)21-11-12/h1-8,12,16-17,21H,9-11,20H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
JNBPGMYPROGHIE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
339.14053348

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
339.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1C2CC(C1NC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1C2CC(C1NC2)NC(=O)C3=CC=C(C=C3)SC4=CC=CC=C4N

> <PUBCHEM_CACTVS_TPSA>
92.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
339.14053348

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
3

> <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>
13  14  8
13  15  8
14  16  8
15  17  8
16  18  8
17  18  8
19  20  8
19  21  8
20  22  8
21  23  8
22  24  8
23  24  8
8  4  3
6  9  3
7  9  3

$$$$