5233577
  -OEChem-05302104252D

 34 34  0     1  0  0  0  0  0999 V2000
    7.6302   -1.8018    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7770   -0.8747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.9575    0.8236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7985    2.1108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.1754    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3122    0.7725    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.6180    0.4124    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.3090    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3090    1.3635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    0.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2633    0.4635    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.4712   -0.5146    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4223   -0.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0064    1.1327    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5812   -2.1108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7150   -0.1999    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9155    1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2442    1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3738    1.9801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7026    1.4924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4336    0.6646    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.1245    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8090   -0.7954    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    1.0700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1833    1.3790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8516   -0.5363    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3849   -1.1286    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0419   -0.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5086   -0.2097    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182    1.2385    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3896   -2.7005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1709   -2.3024    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7728   -1.5212    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 16  1  0  0  0  0
  2 11  2  0  0  0  0
  3 15  1  0  0  0  0
  3 31  1  0  0  0  0
  4 15  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 24  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 26  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  8  9  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 12 25  1  0  0  0  0
 13 14  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5233577

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
260

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMABAAAAAAAAAAAAAAAAAAWAAAAAAAAAAAAAAAAAAAAAAHgQQCAAACCjFwASCCALAAggIAAGQGAAAAAAAABAAAIGIAAACQBIggCAUQAAEFgCQAAAYAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(methylthio)-2-[[oxo(2-pyrrolidinyl)methyl]amino]butanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_NAME>
4-methylsulfanyl-2-(pyrrolidine-2-carbonylamino)butanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methylsulfanyl-2-(pyrrolidin-2-ylcarbonylamino)butanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(methylthio)-2-(prolylamino)butyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C10H18N2O3S/c1-16-6-4-8(10(14)15)12-9(13)7-3-2-5-11-7/h7-8,11H,2-6H2,1H3,(H,12,13)(H,14,15)

> <PUBCHEM_IUPAC_INCHIKEY>
MTWJTFBVRDGROD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
-3.1

> <PUBCHEM_EXACT_MASS>
246.10381361

> <PUBCHEM_MOLECULAR_FORMULA>
C10H18N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
246.33

> <PUBCHEM_OPENEYE_CAN_SMILES>
CSCCC(C(=O)O)NC(=O)C1CCCN1

> <PUBCHEM_OPENEYE_ISO_SMILES>
CSCCC(C(=O)O)NC(=O)C1CCCN1

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
246.10381361

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
12  13  3
7  11  3

$$$$
