4369484
  -OEChem-04262410262D

 22 21  0     0  0  0  0  0  0999 V2000
    6.0010    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.4400    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.9149    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015   -0.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 22  1  0  0  0  0
  3  9  2  0  0  0  0
  4 11  2  0  0  0  0
  5 11  1  0  0  0  0
  5 20  1  0  0  0  0
  5 21  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4369484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
150

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBiMABgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgQQAAAACACFwACAAABAAAwIAAEQEAAAAAAAABAAAAEAAAAAAAAgAAAAAAAAEAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
S-(3-amino-3-oxo-propyl) 3-sulfanylpropanethioate

> <PUBCHEM_IUPAC_CAS_NAME>
3-mercaptopropanethioic acid S-(3-amino-3-oxopropyl) ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>S</I>-(3-amino-3-oxopropyl) 3-sulfanylpropanethioate

> <PUBCHEM_IUPAC_NAME>
S-(3-amino-3-oxopropyl) 3-sulfanylpropanethioate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
S-(3-azanyl-3-oxidanylidene-propyl) 3-sulfanylpropanethioate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-mercaptopropanethioic acid S-(3-amino-3-keto-propyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H11NO2S2/c7-5(8)2-4-11-6(9)1-3-10/h10H,1-4H2,(H2,7,8)

> <PUBCHEM_IUPAC_INCHIKEY>
KEBRAHBOOVXWNX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.3

> <PUBCHEM_EXACT_MASS>
193.02312094

> <PUBCHEM_MOLECULAR_FORMULA>
C6H11NO2S2

> <PUBCHEM_MOLECULAR_WEIGHT>
193.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C(CS)C(=O)SCCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C(CS)C(=O)SCCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
86.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
193.02312094

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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

$$$$