132150
  -OEChem-10101305022D

 58 61  0     0  0  0  0  0  0999 V2000
    2.3222    4.1644    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8424    4.1644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -6.1144    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    5.4244    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    3.8856    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -2.1144    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    5.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8913    4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -0.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -1.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733    4.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    6.4244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5334    5.7334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    6.2334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    0.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823    2.8856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    1.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163    2.3856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    6.1289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -3.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9483   -4.6144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -5.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -0.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -0.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -0.0318    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -0.7221    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6057   -1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0042   -2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1604   -2.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5589   -1.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2023    6.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    7.0444    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9623    6.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7250    5.1438    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1230    5.9250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3418    6.3231    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5518    6.5052    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8236    6.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    1.0756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853    2.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794    2.6956    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9352    6.7455    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    6.0641    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0648    5.5123    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -3.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -3.3044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6794   -4.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4853   -4.9244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5454   -6.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2  9  2  0  0  0  0
  3 30  1  0  0  0  0
  3 58  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  6 14  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 20  1  0  0  0  0
  8  9  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  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 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
 17 25  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  2  0  0  0  0
 19 24  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 47  1  0  0  0  0
 22 24  2  0  0  0  0
 22 48  1  0  0  0  0
 23 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 51  1  0  0  0  0
 25 52  1  0  0  0  0
 25 53  1  0  0  0  0
 26 28  1  0  0  0  0
 26 54  1  0  0  0  0
 27 29  2  0  0  0  0
 27 55  1  0  0  0  0
 28 30  2  0  0  0  0
 28 56  1  0  0  0  0
 29 30  1  0  0  0  0
 29 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
132150

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
633

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAABQAAAHgQACAAADIzBkAQzxoMAAgCMACVSUACCAAAhIggIiAGObIiIZiLCkbOUcAhsxRPI2CewQAAAAECAAAAAAAAAgQAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-ethyl-3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5,5-dimethyl-2-thioxo-imidazolidin-4-one

> <PUBCHEM_IUPAC_CAS_NAME>
1-ethyl-3-[4-[4-(4-hydroxyphenyl)-1-piperazinyl]phenyl]-5,5-dimethyl-2-sulfanylidene-4-imidazolidinone

> <PUBCHEM_IUPAC_NAME>
1-ethyl-3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5,5-dimethyl-2-sulfanylideneimidazolidin-4-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-ethyl-3-[4-[4-(4-hydroxyphenyl)piperazin-1-yl]phenyl]-5,5-dimethyl-2-sulfanylidene-imidazolidin-4-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-ethyl-3-[4-[4-(4-hydroxyphenyl)piperazino]phenyl]-5,5-dimethyl-2-thioxo-4-imidazolidinone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H28N4O2S/c1-4-26-22(30)27(21(29)23(26,2)3)19-7-5-17(6-8-19)24-13-15-25(16-14-24)18-9-11-20(28)12-10-18/h5-12,28H,4,13-16H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
AHWDHLCCXRVAIC-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
424.193297

> <PUBCHEM_MOLECULAR_FORMULA>
C23H28N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
424.55902

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1C(=S)N(C(=O)C1(C)C)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1C(=S)N(C(=O)C1(C)C)C2=CC=C(C=C2)N3CCN(CC3)C4=CC=C(C=C4)O

> <PUBCHEM_CACTVS_TPSA>
82.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
424.193297

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
18  21  8
18  22  8
19  23  8
19  24  8
20  26  8
20  27  8
21  23  8
22  24  8
26  28  8
27  29  8
28  30  8
29  30  8

$$$$