68266338
  -OEChem-04232414182D

 63 66  0     1  0  0  0  0  0999 V2000
    4.9836   -6.5970    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.0421   -2.0963    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    6.9915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7688   -3.7518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    4.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    2.4915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6602   -2.0963    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -0.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    0.9915    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832   -0.5085    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1701   -4.7699    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    3.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    2.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    5.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5832    1.4915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8511   -1.5085    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.3511   -3.0473    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.3511   -3.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492    5.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172    0.9915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7172   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7634   -3.8564    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4492   -0.0085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3152   -0.5085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -5.5789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -5.4744    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890   -6.4925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.2834    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1810   -4.5609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013   -7.3015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067   -7.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    4.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    3.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    3.8838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    4.5741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1066    3.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5051    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    2.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    3.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3711    6.0741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9726    5.3838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4036   -1.2270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7388   -2.9504    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2863   -3.6640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9576   -3.1763    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -1.9047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6613    5.4089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0598    6.0992    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1802    1.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3142   -0.1985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7867   -4.8347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9862    7.3015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0052   -1.0454    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8522   -0.8185    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6252    0.0284    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -6.2186    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7474   -4.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9289   -3.9945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6146   -4.8130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534   -7.8679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423   -7.6986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3 21  1  0  0  0  0
  3 54  1  0  0  0  0
  4 24  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 48  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 52  1  0  0  0  0
  9 17  2  0  0  0  0
  9 25  1  0  0  0  0
 10 23  1  0  0  0  0
 10 25  2  0  0  0  0
 11 24  1  0  0  0  0
 11 27  1  0  0  0  0
 11 53  1  0  0  0  0
 12 14  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 15  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 21  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 22  1  0  0  0  0
 18 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 24  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 22 23  2  0  0  0  0
 22 51  1  0  0  0  0
 25 26  1  0  0  0  0
 26 55  1  0  0  0  0
 26 56  1  0  0  0  0
 26 57  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 30  1  0  0  0  0
 28 31  1  0  0  0  0
 29 32  2  0  0  0  0
 30 33  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 31 60  1  0  0  0  0
 31 61  1  0  0  0  0
 32 33  1  0  0  0  0
 32 62  1  0  0  0  0
 33 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
68266338

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
642

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABEAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAAABwAAAHgYQCAAADArl2yaz8JfIEgioAidydACCgClhB7AJmKE4ZpiKeCrB29HUJAholALYyCcQgAAOAAAAIAACABAAAABAAAQAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]thiazolidine-5-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)-1-piperazinyl]-2-methyl-4-pyrimidinyl]amino]-5-thiazolidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazolidine-5-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-chloro-6-methylphenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazolidine-5-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-chloranyl-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazin-1-yl]-2-methyl-pyrimidin-4-yl]amino]-1,3-thiazolidine-5-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-chloro-6-methyl-phenyl)-2-[[6-[4-(2-hydroxyethyl)piperazino]-2-methyl-pyrimidin-4-yl]amino]thiazolidine-5-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30ClN7O2S/c1-14-4-3-5-16(23)20(14)28-21(32)17-13-24-22(33-17)27-18-12-19(26-15(2)25-18)30-8-6-29(7-9-30)10-11-31/h3-5,12,17,22,24,31H,6-11,13H2,1-2H3,(H,28,32)(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
NCPRENUZHAQTQW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
491.1870221

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30ClN7O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
492.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=O)C2CNC(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)Cl)NC(=O)C2CNC(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCO

> <PUBCHEM_CACTVS_TPSA>
131

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
491.1870221

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
10  23  8
10  25  8
17  22  8
19  24  3
22  23  8
27  28  8
27  29  8
28  30  8
29  32  8
30  33  8
32  33  8
18  8  3
9  17  8
9  25  8

$$$$