16682348
  -OEChem-05092406092D

 31 31  0     0  0  0  0  0  0999 V2000
    3.0000    2.6200    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    4.6284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.1200    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7891    5.7078    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0981    6.6588    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3292    9.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.4071    5.7078    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5103    7.4679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9170    8.3814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    6.6588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    1.1200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.6200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9963    7.8146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0796    7.0219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5200    4.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1215    3.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4310    8.0347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3477    8.8274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    2.4300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5814    9.7568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7126    9.1256    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000    4.6284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 12  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  2  0  0  0  0
  6 11  1  0  0  0  0
  6 29  1  0  0  0  0
  6 30  1  0  0  0  0
  7 15  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  2  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 23  1  0  0  0  0
 11 24  1  0  0  0  0
 13 16  2  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 26  1  0  0  0  0
 17 18  2  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16682348

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
235

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzIABGAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgYYAAAADALF2iSwAIBABEiqAiFyEAASAABoBRAaiIEwAogIICqhUxCIIAAimAAIiAcAgAAOAAAAAAABAAAAAAAAAAIAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_CAS_NAME>
2-[5-[(2-chlorophenyl)methylthio]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_NAME>
2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine;hydrochloride

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[5-[(2-chlorobenzyl)thio]-1,3,4-oxadiazol-2-yl]ethylamine;hydrochloride

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C11H12ClN3OS.ClH/c12-9-4-2-1-3-8(9)7-17-11-15-14-10(16-11)5-6-13;/h1-4H,5-7,13H2;1H

> <PUBCHEM_IUPAC_INCHIKEY>
AIUSHWLGTYYSRT-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
305.0156386

> <PUBCHEM_MOLECULAR_FORMULA>
C11H13Cl2N3OS

> <PUBCHEM_MOLECULAR_WEIGHT>
306.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)CSC2=NN=C(O2)CCN)Cl.Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)CSC2=NN=C(O2)CCN)Cl.Cl

> <PUBCHEM_CACTVS_TPSA>
90.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
305.0156386

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
2

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  16  8
14  17  8
16  18  8
17  18  8
4  12  8
4  15  8
5  12  8
5  7  8
7  15  8
9  13  8
9  14  8

$$$$