44490542
  -OEChem-05122404332D

 75 78  0     1  0  0  0  0  0999 V2000
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M  END
> <PUBCHEM_COMPOUND_CID>
44490542

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1140

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
9

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7vABkAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAWAAAB0AAAHgYUSAAADT7h3iYyx5NQBgKpA6VyUnDCCBAkJwAomD8+btoONj6Ft5uHeejm9hmY6ce8yCCOAEIAQAAIAAAAhACAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-isoxazole-4-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-4-isoxazolesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(2<I>R</I>,3<I>R</I>)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2<I>R</I>)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2<I>H</I>-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methylamino]methyl]-5-[(2R)-1-hydroxypropan-2-yl]-3-methyl-6-oxo-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-3-methyl-6-oxidanylidene-5-[(2R)-1-oxidanylpropan-2-yl]-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-1,2-oxazole-4-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(2R,3R)-2-[[(4-chlorophenyl)sulfonyl-methyl-amino]methyl]-5-[(1R)-2-hydroxy-1-methyl-ethyl]-6-keto-3-methyl-3,4-dihydro-2H-1,5-benzoxazocin-8-yl]-3,5-dimethyl-isoxazole-4-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C27H33ClN4O8S2/c1-16-13-32(17(2)15-33)27(34)23-12-21(30-41(35,36)26-18(3)29-40-19(26)4)8-11-24(23)39-25(16)14-31(5)42(37,38)22-9-6-20(28)7-10-22/h6-12,16-17,25,30,33H,13-15H2,1-5H3/t16-,17-,25+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NTUSSASAJLMJNB-BFIDETRKSA-N

> <PUBCHEM_XLOGP3_AA>
3

> <PUBCHEM_EXACT_MASS>
640.1428341

> <PUBCHEM_MOLECULAR_FORMULA>
C27H33ClN4O8S2

> <PUBCHEM_MOLECULAR_WEIGHT>
641.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)OC1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)C(C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CN(C(=O)C2=C(C=CC(=C2)NS(=O)(=O)C3=C(ON=C3C)C)O[C@H]1CN(C)S(=O)(=O)C4=CC=C(C=C4)Cl)[C@H](C)CO

> <PUBCHEM_CACTVS_TPSA>
176

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
640.1428341

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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>
11  15  8
11  39  8
15  40  8
16  21  6
17  19  5
20  26  5
23  24  8
23  29  8
24  28  8
28  30  8
29  32  8
30  32  8
31  33  8
31  34  8
33  36  8
34  37  8
35  39  8
35  40  8
36  38  8
37  38  8

$$$$