152317726
  -OEChem-08082410242D

 99105  0     1  0  0  0  0  0999 V2000
    3.2431   -0.3284    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   14.4243    5.9543    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.7230   -6.1966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.1916   -2.8029    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6809   -0.0017    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5806    0.8884    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3742    6.3993    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.1081   -2.2050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   14.6056    0.6659    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   16.0794    5.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
152317726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1320

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
15

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB/uABGAAAAAAAAAAAAAAAAAWJAAAAwYMGABAAAAACB9AAAHgYYAAAADC/h22Yz14fMFAiuAydydACTiKthL7gdiJE+bpjMbrrl+5vWOCjk3hPo6Cf0wMAOhUAAAAAAAAAKgAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[4-[4-[benzyl-(2-chloroacetyl)amino]phenoxy]phenoxy]butyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[4-[4-[(2-chloro-1-oxoethyl)-(phenylmethyl)amino]phenoxy]phenoxy]butyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[4-[4-[benzyl-(2-chloroacetyl)amino]phenoxy]phenoxy]butyl]-2-[(9<I>S</I>)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.0<SUP>2,6</SUP>]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[4-[4-[benzyl-(2-chloroacetyl)amino]phenoxy]phenoxy]butyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[4-[4-[2-chloranylethanoyl-(phenylmethyl)amino]phenoxy]phenoxy]butyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[4-[4-[benzyl-(2-chloroacetyl)amino]phenoxy]phenoxy]butyl]-2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C44H42Cl2N6O4S/c1-28-29(2)57-44-41(28)42(32-11-13-33(46)14-12-32)48-38(43-50-49-30(3)52(43)44)25-39(53)47-23-7-8-24-55-35-19-21-37(22-20-35)56-36-17-15-34(16-18-36)51(40(54)26-45)27-31-9-5-4-6-10-31/h4-6,9-22,38H,7-8,23-27H2,1-3H3,(H,47,53)/t38-/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
WSSWVTZWODGGCO-LHEWISCISA-N

> <PUBCHEM_XLOGP3_AA>
8.7

> <PUBCHEM_EXACT_MASS>
820.2365304

> <PUBCHEM_MOLECULAR_FORMULA>
C44H42Cl2N6O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
821.8

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCCOC4=CC=C(C=C4)OC5=CC=C(C=C5)N(CC6=CC=CC=C6)C(=O)CCl)C7=CC=C(C=C7)Cl)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCCOC4=CC=C(C=C4)OC5=CC=C(C=C5)N(CC6=CC=CC=C6)C(=O)CCl)C7=CC=C(C=C7)Cl)C

> <PUBCHEM_CACTVS_TPSA>
139

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
820.2365304

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
57

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
10  11  8
10  16  8
11  21  8
14  19  5
15  17  8
15  20  8
20  22  8
23  30  8
23  31  8
3  17  8
3  22  8
30  33  8
31  34  8
33  36  8
34  36  8
37  40  8
37  41  8
39  47  8
39  48  8
40  44  8
41  45  8
42  52  8
42  53  8
43  44  8
43  45  8
46  50  8
46  51  8
47  50  8
48  51  8
52  55  8
53  56  8
55  57  8
56  57  8
8  16  8
8  21  8

$$$$
