73673
 OpenBabel05082101102D

 44 46  0  0  1  0  0  0  0  0999 V2000
    4.8511   -4.8965    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -0.3087    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688    1.3468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9389    1.4514    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701    2.3649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3511    0.6424    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    3.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    4.0875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878    3.0694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    4.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    4.7920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -0.3087    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.8511   -0.8965    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.7634    1.4514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0911   -0.6177    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3511    0.6424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -2.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9851   -3.3965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -3.8965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3301    2.6075    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5030    3.7408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4197    4.5335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0305    2.7976    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7587    2.4734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9585    5.1683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2304    5.4925    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4860    4.2251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5693    3.4324    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4500    5.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8052    4.9420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6037    0.1297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867    2.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -1.1780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8995   -0.0281    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5014   -0.8093    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2827   -1.2074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -2.0865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2541   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4482   -3.7065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 14  1  0  0  0  0
  2 17  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 36  1  0  0  0  0
  6 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 12  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 35  1  1  0  0  0
 14 18  1  0  0  0  0
 14 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 23  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  1  0  0  0  0
 22 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
73673

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
448

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAAABAAAAHgYQAAAADCrFWCSzAIPAAAiIAiBCEAACAABgBRAIiIAIAoiIICKhkxGEIAAolyIIiAcQgIAOBAAAAAAAAAAIAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
(4S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-thiazolidine-3-carboxamide

>  <PUBCHEM_IUPAC_CAS_NAME>
(4S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-3-thiazolidinecarboxamide

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(4<I>S</I>)-5-(4-chlorophenyl)-<I>N</I>-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide

>  <PUBCHEM_IUPAC_NAME>
(4S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxo-1,3-thiazolidine-3-carboxamide

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4S)-5-(4-chlorophenyl)-N-cyclohexyl-4-methyl-2-oxidanylidene-1,3-thiazolidine-3-carboxamide

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(4S)-5-(4-chlorophenyl)-N-cyclohexyl-2-keto-4-methyl-thiazolidine-3-carboxamide

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H21ClN2O2S/c1-11-15(12-7-9-13(18)10-8-12)23-17(22)20(11)16(21)19-14-5-3-2-4-6-14/h7-11,14-15H,2-6H2,1H3,(H,19,21)/t11-,15?/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
XGWIJUOSCAQSSV-VPHXOMNUSA-N

>  <PUBCHEM_XLOGP3_AA>
4.5

>  <PUBCHEM_EXACT_MASS>
352.101227

>  <PUBCHEM_MOLECULAR_FORMULA>
C17H21ClN2O2S

>  <PUBCHEM_MOLECULAR_WEIGHT>
352.9

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1C(SC(=O)N1C(=O)NC2CCCCC2)C3=CC=C(C=C3)Cl

>  <PUBCHEM_CACTVS_TPSA>
74.7

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
352.101227

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
23

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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  16  6
14  18  3
18  19  8
18  20  8
19  21  8
20  22  8
21  23  8
22  23  8

$$$$
