60557007
  -OEChem-05052412152D

 52 55  0     0  0  0  0  0  0999 V2000
    6.3574    6.6213    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -1.5336    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    0.1220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -6.1213    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    2.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    1.1401    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -1.5336    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3183    2.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    2.8626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9116    1.2446    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    1.9491    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1372    3.8807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    0.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1318    3.9852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5494    4.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5385    4.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9562    5.6033    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -0.5825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9507    5.7078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8323    1.8114    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7490    2.6041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7792    3.4811    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1344    3.0126    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8683    0.6261    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5131    1.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    2.2958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    1.5031    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4962    3.4836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9328    4.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1551    4.9636    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5918    6.1049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625   -0.0809    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -4.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -5.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541   -7.1583    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -6.9313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741   -6.0844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 20  1  0  0  0  0
  2 22  1  0  0  0  0
  3 14  2  0  0  0  0
  4 26  1  0  0  0  0
  4 29  1  0  0  0  0
  5 27  1  0  0  0  0
  5 30  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 17  1  0  0  0  0
  8 22  2  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 12  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 39  1  0  0  0  0
 16 19  2  0  0  0  0
 16 40  1  0  0  0  0
 17 20  2  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 43  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 46  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
 30 50  1  0  0  0  0
 30 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60557007

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
570

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgYAAAAADA7F3iayx5MIFAisAyVyVACC+KBnLzgIiDW+7tgNZqLls7uUMCpkxhHq6Iew0BIOIABBAAAAQABAAIIAAACAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4-(4-chlorophenyl)-1-piperazinyl]-[2-(3,4-dimethoxyphenyl)-4-thiazolyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-(4-chlorophenyl)piperazin-1-yl]-[2-(3,4-dimethoxyphenyl)-1,3-thiazol-4-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4-(4-chlorophenyl)piperazino]-[2-(3,4-dimethoxyphenyl)thiazol-4-yl]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H22ClN3O3S/c1-28-19-8-3-15(13-20(19)29-2)21-24-18(14-30-21)22(27)26-11-9-25(10-12-26)17-6-4-16(23)5-7-17/h3-8,13-14H,9-12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
JSVDZLKMVOCALW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
443.1070404

> <PUBCHEM_MOLECULAR_FORMULA>
C22H22ClN3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
443.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=C(C=C1)C2=NC(=CS2)C(=O)N3CCN(CC3)C4=CC=C(C=C4)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
83.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
443.1070404

> <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>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  15  8
13  16  8
15  18  8
16  19  8
17  20  8
18  21  8
19  21  8
2  20  8
2  22  8
23  24  8
23  25  8
24  26  8
25  28  8
26  27  8
27  28  8
8  17  8
8  22  8

$$$$