4492156
  -OEChem-05221306052D

 60 64  0     0  0  0  0  0  0999 V2000
   19.5202    0.5981    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
   17.5202   -2.8660    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.8660    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.6340    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.9366   -1.9387    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.9366   -0.3292    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.5202   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.5202   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0202   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.0202   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0202   -0.2679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.0202   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.5202   -1.1340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.7540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214   -1.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.3911    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.4440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.7102    0.2690    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   19.3302   -2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   20.1402   -1.1340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2382    2.3291    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6182    3.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 32  1  0  0  0  0
  2 29  1  0  0  0  0
  3 39  1  0  0  0  0
  4 31  2  0  0  0  0
  5 13  1  0  0  0  0
  5 16  1  0  0  0  0
  6 20  1  0  0  0  0
  6 23  1  0  0  0  0
  7 22  1  0  0  0  0
  7 40  1  0  0  0  0
  8 30  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  2  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 10 44  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 51  1  0  0  0  0
 12 13  2  0  0  0  0
 12 15  1  0  0  0  0
 13 17  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 15 41  1  0  0  0  0
 16 19  1  0  0  0  0
 17 18  2  0  0  0  0
 17 42  1  0  0  0  0
 18 43  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  2  0  0  0  0
 20 22  2  0  0  0  0
 20 26  1  0  0  0  0
 21 24  2  0  0  0  0
 21 27  1  0  0  0  0
 21 30  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 34  2  0  0  0  0
 25 35  1  0  0  0  0
 26 27  2  0  0  0  0
 26 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 32  2  0  0  0  0
 28 50  1  0  0  0  0
 29 33  1  0  0  0  0
 32 36  1  0  0  0  0
 33 36  2  0  0  0  0
 33 54  1  0  0  0  0
 34 37  1  0  0  0  0
 34 52  1  0  0  0  0
 35 38  2  0  0  0  0
 35 53  1  0  0  0  0
 36 55  1  0  0  0  0
 37 39  2  0  0  0  0
 37 56  1  0  0  0  0
 38 39  1  0  0  0  0
 38 57  1  0  0  0  0
 40 58  1  0  0  0  0
 40 59  1  0  0  0  0
 40 60  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4492156

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
871

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEEgAAAAAAAAAAAAAAAWAAAAAwYMGAAAAAAFgB9AAAHgZwAAABrA6jniIzxrLIFECsA6VyVASCiCAvZy0ImCG37viPJrLF9/uPPSrs1RPa67e+3DLOJEABAAQA0ABIgAIACAGgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[[2-(2-bromo-5-iodo-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-[(4-chlorophenyl)methoxy]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[[[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]amino]-sulfanylidenemethyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[[2-(2-bromo-5-iodophenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-[(4-chlorophenyl)methoxy]-3-methoxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[[2-(2-bromanyl-5-iodanyl-phenyl)-1,3-benzoxazol-5-yl]carbamothioyl]-4-[(4-chlorophenyl)methoxy]-3-methoxy-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[[2-(2-bromo-5-iodo-phenyl)-1,3-benzoxazol-5-yl]thiocarbamoyl]-4-(4-chlorobenzyl)oxy-3-methoxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H20BrClIN3O4S/c1-37-26-12-17(4-10-25(26)38-15-16-2-5-18(31)6-3-16)27(36)35-29(40)33-20-8-11-24-23(14-20)34-28(39-24)21-13-19(32)7-9-22(21)30/h2-14H,15H2,1H3,(H2,33,35,36,40)

> <PUBCHEM_IUPAC_INCHIKEY>
SXUJVVVOHHRMBX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.4

> <PUBCHEM_EXACT_MASS>
746.909115

> <PUBCHEM_MOLECULAR_FORMULA>
C29H20BrClIN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
748.81327

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C=CC(=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=N3)C4=C(C=CC(=C4)I)Br)OCC5=CC=C(C=C5)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C=CC(=C1)C(=O)NC(=S)NC2=CC3=C(C=C2)OC(=N3)C4=C(C=CC(=C4)I)Br)OCC5=CC=C(C=C5)Cl

> <PUBCHEM_CACTVS_TPSA>
118

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
746.909115

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  13  8
12  15  8
13  17  8
14  15  8
14  18  8
17  18  8
19  28  8
19  29  8
20  22  8
20  26  8
21  24  8
21  27  8
22  24  8
25  34  8
25  35  8
26  27  8
28  32  8
29  33  8
32  36  8
33  36  8
34  37  8
35  38  8
37  39  8
38  39  8
5  13  8
5  16  8
9  12  8
9  16  8

$$$$