163321913
  -OEChem-08092309032D

104109  0     1  0  0  0  0  0999 V2000
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 58 59  1  0  0  0  0
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 61 64  1  0  0  0  0
 61 98  1  0  0  0  0
 62 99  1  0  0  0  0
 62100  1  0  0  0  0
 62101  1  0  0  0  0
 63102  1  0  0  0  0
 63103  1  0  0  0  0
 63104  1  0  0  0  0
M  CHG  2  14  -1  20   1
M  END
> <PUBCHEM_COMPOUND_CID>
163321913

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1690

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
18

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/vABGAAAAAAAAAAAAAAAAAWAAAAAwYMGDAAAAAAABVAAAHgYUQAAADC7h2CYzx4PQRAKJAiVSU3DCCBAgJwAoiJmOboqNZjKFs7uWOCzs1zOK6AeY2PKOJCIDACABABBIRAYAQAIAIAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[2-[3-[[4-[2-(4-chloro-3,5-dimethyl-phenoxy)ethoxy]phenyl]methyl]-2,5-dioxo-imidazolidin-1-yl]acetyl]amino]-N-(4-chloro-3-nitro-phenyl)sulfonyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[2-[3-[[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methyl]-2,5-dioxo-1-imidazolidinyl]-1-oxoethyl]amino]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[2-[3-[[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-<I>N</I>-(4-chloro-3-nitrophenyl)sulfonyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_NAME>
2-[[2-[3-[[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-N-(4-chloro-3-nitrophenyl)sulfonyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-[3-[[4-[2-(4-chloranyl-3,5-dimethyl-phenoxy)ethoxy]phenyl]methyl]-2,5-bis(oxidanylidene)imidazolidin-1-yl]ethanoylamino]-N-(4-chloranyl-3-nitro-phenyl)sulfonyl-3-[4-[(4-chlorophenyl)methoxy]phenyl]propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[4-(4-chlorobenzyl)oxyphenyl]-2-[[2-[3-[4-[2-(4-chloro-3,5-dimethyl-phenoxy)ethoxy]benzyl]-2,5-diketo-imidazolidin-1-yl]acetyl]amino]-N-(4-chloro-3-nitro-phenyl)sulfonyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H40Cl3N5O11S/c1-27-19-35(20-28(2)42(27)47)62-18-17-61-33-13-7-30(8-14-33)23-50-25-41(54)51(44(50)56)24-40(53)48-38(43(55)49-64(59,60)36-15-16-37(46)39(22-36)52(57)58)21-29-5-11-34(12-6-29)63-26-31-3-9-32(45)10-4-31/h3-16,19-20,22,38H,17-18,21,23-26H2,1-2H3,(H,48,53)(H,49,55)

> <PUBCHEM_IUPAC_INCHIKEY>
BBCRCNRTBDZUKL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
951.151061

> <PUBCHEM_MOLECULAR_FORMULA>
C44H40Cl3N5O11S

> <PUBCHEM_MOLECULAR_WEIGHT>
953.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=CC(=C1Cl)C)OCCOC2=CC=C(C=C2)CN3CC(=O)N(C3=O)CC(=O)NC(CC4=CC=C(C=C4)OCC5=CC=C(C=C5)Cl)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)Cl)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=CC(=C1Cl)C)OCCOC2=CC=C(C=C2)CN3CC(=O)N(C3=O)CC(=O)NC(CC4=CC=C(C=C4)OCC5=CC=C(C=C5)Cl)C(=O)NS(=O)(=O)C6=CC(=C(C=C6)Cl)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
215

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
951.151061

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
64

> <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>
22  27  3
29  32  8
29  33  8
30  34  8
30  35  8
32  36  8
33  37  8
34  39  8
35  40  8
36  38  8
37  38  8
39  41  8
40  41  8
42  43  8
42  44  8
43  46  8
44  48  8
46  50  8
48  50  8
51  53  8
51  54  8
52  55  8
52  56  8
53  60  8
54  61  8
55  57  8
56  58  8
57  59  8
58  59  8
60  64  8
61  64  8

$$$$
