9929984
  -OEChem-10191521162D

 55 59  0     1  0  0  0  0  0999 V2000
    7.9643   -3.4648    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211    0.9835    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -0.6501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -0.7114    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7619   -2.3821    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.7320   -2.0161    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9674    0.4454    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2619   -1.5161    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.6783   -2.3208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7117    1.1132    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.9180    0.1347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889    0.2392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -1.5161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0224    2.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0009    2.2700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3546    2.8080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3551   -3.2957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -2.4866    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0983   -3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3116    3.2205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6652    3.7586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6437    3.9648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -0.1709    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8220   -2.8613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6869    0.9983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436   -0.9638    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272   -2.8877    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156   -2.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3308    1.0797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8306   -0.4791    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5376    0.1553    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.9910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -0.4335    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.1238    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -1.9084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -2.5987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4150    1.8085    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7479    2.6802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8182   -2.9857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9907   -3.7972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3730   -2.4218    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7564   -1.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6375   -4.3796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4627   -4.4664    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9182    3.3483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2512    4.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8363    4.5541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 24  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5 18  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 28  1  1  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 29  1  1  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  1  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  6  0  0  0
  9 31  1  0  0  0  0
 10 32  1  0  0  0  0
 10 33  1  0  0  0  0
 11 12  1  0  0  0  0
 11 19  1  6  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 17  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 16 17  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 25  1  0  0  0  0
 20 45  1  0  0  0  0
 21 26  2  0  0  0  0
 21 46  1  0  0  0  0
 22 24  1  0  0  0  0
 22 47  1  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 23 50  1  0  0  0  0
 24 51  1  0  0  0  0
 24 52  1  0  0  0  0
 25 27  2  0  0  0  0
 25 53  1  0  0  0  0
 26 27  1  0  0  0  0
 26 54  1  0  0  0  0
 27 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9929984

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWLAAAAwYAAAAAAAAFgBAAAAHgQAAAAADSjF2ASwAIMAAAiIAiFSEAACAABgABAIiAGIAIgIYDKAkTCUIAAghgCIiAcYicCegAAAAAAAAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S,3aS,7aS)-2-(thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S,3aS,7aS)-2-[oxo(3-thiazolidinyl)methyl]-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

> <PUBCHEM_IUPAC_NAME>
[(2S,3aS,7aS)-2-(1,3-thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S,3aS,7aS)-2-(1,3-thiazolidin-3-ylcarbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S,3aS,7aS)-2-(thiazolidine-3-carbonyl)-2,3,3a,4,5,6,7,7a-octahydroindol-1-yl]-[(1R,2R)-2-phenylcyclopropyl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H28N2O2S/c25-21(18-13-17(18)15-6-2-1-3-7-15)24-19-9-5-4-8-16(19)12-20(24)22(26)23-10-11-27-14-23/h1-3,6-7,16-20H,4-5,8-14H2/t16-,17-,18+,19-,20-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NXSXRIHXEQSYEZ-KNJMJIDISA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
384.187149

> <PUBCHEM_MOLECULAR_FORMULA>
C22H28N2O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
384.53492

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC2C(C1)CC(N2C(=O)C3CC3C4=CC=CC=C4)C(=O)N5CCSC5

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC[C@H]2[C@@H](C1)C[C@H](N2C(=O)[C@@H]3C[C@H]3C4=CC=CC=C4)C(=O)N5CCSC5

> <PUBCHEM_CACTVS_TPSA>
65.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
384.187149

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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

> <PUBCHEM_BONDANNOTATIONS>
11  19  6
19  20  8
19  21  8
20  25  8
21  26  8
25  27  8
26  27  8
6  28  5
7  29  5
8  15  5
9  18  6

$$$$