51359915
  -OEChem-05072419272D

 54 57  0     1  0  0  0  0  0999 V2000
    3.3660   -2.1866    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4150   -2.4957    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -3.1866    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660   -2.1866    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.8660    0.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.3522    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.6478    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6750   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538   -2.9957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0570   -1.2356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.3522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.8522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5471   -3.9092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9483   -2.8911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1349   -4.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5361   -3.7002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1294   -4.6137    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3136   -0.3663    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4384    4.2906    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2414   -1.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9850   -0.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2060   -2.4293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7470   -0.6987    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4906   -1.4878    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9750    5.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0250    5.1168    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4174    4.0642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8923    3.2416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    3.2445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    3.9348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.9599    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    0.2696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0331   -3.5625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1164   -4.3552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5056   -2.6193    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7774   -2.2952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    1.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    2.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    2.4348    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    1.7445    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5776   -4.9900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3058   -5.3142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0501   -4.0468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9668   -3.2542    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0861   -5.2322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7310   -4.7637    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 24  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 47  1  0  0  0  0
 18 48  1  0  0  0  0
 19 21  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  1  0  0  0  0
 20 43  1  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 23 53  1  0  0  0  0
 23 54  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
51359915

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
500

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAGAAAAWAAAAA8QAAAAAAAAAAAAAAAHAQAQAAADSjFQASAAAMAAAIAAAAAAHBAAAAAAAAAAAAIAAAAQAIAgAAUAAAAAACAAAEQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

> <PUBCHEM_IUPAC_CAS_NAME>
2-cyclohexyl-4-[4-(cyclopropylmethyl)-1-piperazinyl]-1,2-thiazolidine 1,1-dioxide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

> <PUBCHEM_IUPAC_NAME>
2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazin-1-yl]-1,2-thiazolidine 1,1-dioxide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-cyclohexyl-4-[4-(cyclopropylmethyl)piperazino]-1,2-thiazolidine 1,1-dioxide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H31N3O2S/c21-23(22)14-17(13-20(23)16-4-2-1-3-5-16)19-10-8-18(9-11-19)12-15-6-7-15/h15-17H,1-14H2

> <PUBCHEM_IUPAC_INCHIKEY>
DGWNPSBCVPQZGQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
341.21369841

> <PUBCHEM_MOLECULAR_FORMULA>
C17H31N3O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
341.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCC(CC1)N2CC(CS2(=O)=O)N3CCN(CC3)CC4CC4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCC(CC1)N2CC(CS2(=O)=O)N3CCN(CC3)CC4CC4

> <PUBCHEM_CACTVS_TPSA>
52.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
341.21369841

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
7  5  3

$$$$