54649327
  -OEChem-05052415582D

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    3.8660   -6.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    6.2500    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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    6.5981   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    7.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0000    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -2.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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    6.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2520   -0.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8535   -0.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0201   -2.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6401   -1.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240    1.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440    0.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  3  7  2  0  0  0  0
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 15  5  1  6  0  0  0
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  8 19  1  0  0  0  0
  8 58  1  0  0  0  0
 11 14  1  0  0  0  0
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 12 17  1  0  0  0  0
 12 22  1  0  0  0  0
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 13 15  1  0  0  0  0
 13 18  1  1  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
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 16 20  1  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
54649327

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
825

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
12

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABmAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgYASAAADT7h0CYyAYIABgKAACBCAHBCABAgBQAIiBgIAogKMCKBkxCFYAAigACYiAcAAAAIAAIAABAAAAAABAAAIAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methyl-amino]-3-methoxy-2-methyl-butyl]-N-[(1S)-2-hydroxy-1-methyl-ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-chloro-<I>N</I>-[(2<I>S</I>,3<I>S</I>)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-<I>N</I>-[(2<I>S</I>)-1-hydroxypropan-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methylamino]-3-methoxy-2-methylbutyl]-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-chloranyl-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methyl-amino]-3-methoxy-2-methyl-butyl]-N-[(2S)-1-oxidanylpropan-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-chloro-N-[(2S,3S)-4-[(4-chlorophenyl)sulfonyl-methyl-amino]-3-methoxy-2-methyl-butyl]-N-[(1S)-2-hydroxy-1-methyl-ethyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H30Cl2N2O6S2/c1-16(13-26(17(2)15-27)34(30,31)21-7-5-6-19(24)12-21)22(32-4)14-25(3)33(28,29)20-10-8-18(23)9-11-20/h5-12,16-17,22,27H,13-15H2,1-4H3/t16-,17-,22+/m0/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JTCZGLOUSBJUER-PNLZDCPESA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
552.0922344

> <PUBCHEM_MOLECULAR_FORMULA>
C22H30Cl2N2O6S2

> <PUBCHEM_MOLECULAR_WEIGHT>
553.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(CN(C(C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)C(CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H](CN([C@@H](C)CO)S(=O)(=O)C1=CC(=CC=C1)Cl)[C@@H](CN(C)S(=O)(=O)C2=CC=C(C=C2)Cl)OC

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
552.0922344

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <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>
16  11  6
13  18  5
21  25  8
21  26  8
24  29  8
24  30  8
25  27  8
26  28  8
27  31  8
28  31  8
29  32  8
30  33  8
32  34  8
33  34  8
15  5  6

$$$$