16809323
  -OEChem-05072404002D

 61 64  0     0  0  0  0  0  0999 V2000
    3.2320    2.6333    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.4055    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4186    4.4604    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1765    6.7829    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.4055    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411    1.6823    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.8198    3.4423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0009    5.1649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -6.4055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.6333    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -7.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4131    4.3559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5942    6.0784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1819    6.8874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5996    6.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7752    7.8010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1929    7.0965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7807    7.9055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7642    7.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.7979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -1.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -1.3229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -2.0132    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -0.4881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    0.2021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5955    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.4907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4364    3.3775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -7.3686    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -8.2155    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -8.4425    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6175    5.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2352    5.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1396    8.3026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5763    7.1613    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    8.4719    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2658    7.2275    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1287    8.0935    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2626    7.9564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  1 25  1  0  0  0  0
  2 16  2  0  0  0  0
  3 23  1  0  0  0  0
  3 26  1  0  0  0  0
  4 27  2  0  0  0  0
  5 29  1  0  0  0  0
  5 34  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  8 20  1  0  0  0  0
  8 25  2  0  0  0  0
  9 25  1  0  0  0  0
  9 27  1  0  0  0  0
  9 50  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 54  1  0  0  0  0
 11 13  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 12 14  1  0  0  0  0
 12 37  1  0  0  0  0
 12 38  1  0  0  0  0
 13 39  1  0  0  0  0
 13 40  1  0  0  0  0
 14 41  1  0  0  0  0
 14 42  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 19 22  2  0  0  0  0
 19 46  1  0  0  0  0
 20 24  2  0  0  0  0
 21 23  2  0  0  0  0
 21 47  1  0  0  0  0
 22 23  1  0  0  0  0
 22 48  1  0  0  0  0
 24 49  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 30  2  0  0  0  0
 29 31  2  0  0  0  0
 30 32  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  1  0  0  0  0
 31 56  1  0  0  0  0
 32 33  2  0  0  0  0
 32 57  1  0  0  0  0
 33 58  1  0  0  0  0
 34 59  1  0  0  0  0
 34 60  1  0  0  0  0
 34 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16809323

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
670

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAAAB0AAAHgQQAAAACAzF1gaz15PIFAisASVydACC+KlhKjkJiBU/bIiOZjrk9ZuVMChs1xPY6CewQAAAAEAAAAAAEAAAgAAAAAAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxo-ethyl]thiazol-2-yl]urea

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)-1-piperazinyl]-2-oxoethyl]-2-thiazolyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea

> <PUBCHEM_IUPAC_NAME>
1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-1,3-thiazol-2-yl]urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2-methoxyphenyl)-3-[4-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxidanylidene-ethyl]-1,3-thiazol-2-yl]urea

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-[2-keto-2-[4-(4-methoxyphenyl)piperazino]ethyl]thiazol-2-yl]-3-(2-methoxyphenyl)urea

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H27N5O4S/c1-32-19-9-7-18(8-10-19)28-11-13-29(14-12-28)22(30)15-17-16-34-24(25-17)27-23(31)26-20-5-3-4-6-21(20)33-2/h3-10,16H,11-15H2,1-2H3,(H2,25,26,27,31)

> <PUBCHEM_IUPAC_INCHIKEY>
CWLOYLAAKJOSCN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
481.17837553

> <PUBCHEM_MOLECULAR_FORMULA>
C24H27N5O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
481.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC3=CSC(=N3)NC(=O)NC4=CC=CC=C4OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)N2CCN(CC2)C(=O)CC3=CSC(=N3)NC(=O)NC4=CC=CC=C4OC

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.17837553

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
1  24  8
1  25  8
15  18  8
15  19  8
18  21  8
19  22  8
20  24  8
21  23  8
22  23  8
28  29  8
28  30  8
29  31  8
30  32  8
31  33  8
32  33  8
8  20  8
8  25  8

$$$$