49786793
  -OEChem-05092420372D

 59 62  0     1  0  0  0  0  0999 V2000
    8.1667    2.6218    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.2052    2.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3727    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0461    0.9456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9757    1.2206    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3727    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1273    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6394    1.8592    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   11.2272    2.6682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.2217    2.5637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6448    1.9637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8095    3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6284    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1448    2.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.6273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8040    3.2682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6229    1.5456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2107    2.3546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.8727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.7930    3.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2560    1.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3981    3.2642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6699    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6817    0.4441    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.6627    0.8808    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5573    3.9391    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2640    1.1485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3970    3.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1684    3.7698    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8751    0.9792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.0627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.4373    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -3.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7527    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.9927    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.5627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.1827    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.2946    2.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.1575    3.5607    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2914    3.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 19  1  0  0  0  0
  2 23  1  0  0  0  0
  2 33  1  0  0  0  0
  3 25  2  0  0  0  0
  4  8  1  0  0  0  0
  4 39  1  0  0  0  0
  4 40  1  0  0  0  0
  5 11  1  0  0  0  0
  5 19  2  0  0  0  0
  6 16  1  0  0  0  0
  6 25  1  0  0  0  0
  6 47  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  7 49  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 34  1  0  0  0  0
  9 10  1  0  0  0  0
  9 35  1  0  0  0  0
  9 36  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 22  2  0  0  0  0
 13 18  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 14 20  1  0  0  0  0
 14 41  1  0  0  0  0
 15 21  2  0  0  0  0
 15 42  1  0  0  0  0
 16 24  2  0  0  0  0
 17 43  1  0  0  0  0
 18 27  2  0  0  0  0
 18 28  1  0  0  0  0
 20 23  2  0  0  0  0
 20 44  1  0  0  0  0
 21 23  1  0  0  0  0
 21 45  1  0  0  0  0
 22 26  1  0  0  0  0
 22 46  1  0  0  0  0
 24 29  1  0  0  0  0
 24 48  1  0  0  0  0
 26 29  2  0  0  0  0
 26 50  1  0  0  0  0
 27 30  1  0  0  0  0
 27 51  1  0  0  0  0
 28 31  2  0  0  0  0
 28 52  1  0  0  0  0
 29 53  1  0  0  0  0
 30 32  2  0  0  0  0
 30 54  1  0  0  0  0
 31 32  1  0  0  0  0
 31 55  1  0  0  0  0
 32 56  1  0  0  0  0
 33 57  1  0  0  0  0
 33 58  1  0  0  0  0
 33 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49786793

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
595

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAAAB1AAAHgQQAAAADCzF3gaz15LIFAisAyRidACC+KlhKjkJiJQ2bIiMZiLksZuUMChs1RNI6CeQwOAOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-2-thiazolyl]-3-[2-(phenylmethyl)phenyl]urea

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-benzylphenyl)urea

> <PUBCHEM_IUPAC_NAME>
1-[4-[1-amino-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-(2-benzylphenyl)urea

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[4-[1-azanyl-2-(4-methoxyphenyl)ethyl]-1,3-thiazol-2-yl]-3-[2-(phenylmethyl)phenyl]urea

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H26N4O2S/c1-32-21-13-11-19(12-14-21)16-22(27)24-17-33-26(29-24)30-25(31)28-23-10-6-5-9-20(23)15-18-7-3-2-4-8-18/h2-14,17,22H,15-16,27H2,1H3,(H2,28,29,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
SYHJZJGJSPUZSE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
458.17764726

> <PUBCHEM_MOLECULAR_FORMULA>
C26H26N4O2S

> <PUBCHEM_MOLECULAR_WEIGHT>
458.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)CC(C2=CSC(=N2)NC(=O)NC3=CC=CC=C3CC4=CC=CC=C4)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)CC(C2=CSC(=N2)NC(=O)NC3=CC=CC=C3CC4=CC=CC=C4)N

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
458.17764726

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
33

> <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>
1  17  8
1  19  8
10  14  8
10  15  8
11  17  8
12  16  8
12  22  8
14  20  8
15  21  8
16  24  8
18  27  8
18  28  8
20  23  8
21  23  8
22  26  8
24  29  8
26  29  8
27  30  8
28  31  8
30  32  8
31  32  8
8  4  3
5  11  8
5  19  8

$$$$