53301585
  -OEChem-05062414462D

 76 79  0     1  0  0  0  0  0999 V2000
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    6.5788    0.9938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    6.8370   -2.5208    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
53301585

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
754

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7OABAAAAAAAAAAAAAAAAAAWAAAAAwYAAABYAAAAABQAAAHgQASAAADDzh2AYyx4MABgKAAiRCQHDCCBAhIgAIiBoObIgPNiLEsZuHeCjmwBna6AeQ0CMOAAQAAgAAIAAACAAEAABAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[(2S)-1-[(4S)-4-(benzyloxymethyl)-2-[(1R)-1-methylhexyl]-1,1-dioxo-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[(2S)-1-[(4S)-2-[(2R)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]-2-pyrrolidinyl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[(2<I>S</I>)-1-[(4<I>S</I>)-2-[(2<I>R</I>)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1&lambda;<SUP>6</SUP>,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[(2S)-1-[(4S)-2-[(2R)-heptan-2-yl]-1,1-dioxo-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[(2S)-1-[(4S)-2-[(2R)-heptan-2-yl]-1,1-bis(oxidanylidene)-4-(phenylmethoxymethyl)-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[(2S)-1-[(4S)-4-(benzoxymethyl)-1,1-diketo-2-[(1R)-1-methylhexyl]-3,4-dihydro-5,1lambda6,2-benzoxathiazepin-7-yl]pyrrolidin-2-yl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H40N2O5S/c1-3-4-6-10-22(2)30-18-26(21-34-20-23-11-7-5-8-12-23)35-27-17-24(14-15-28(27)36(30,32)33)29-16-9-13-25(29)19-31/h5,7-8,11-12,14-15,17,22,25-26,31H,3-4,6,9-10,13,16,18-21H2,1-2H3/t22-,25+,26+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
RKYZJKLNTURKTQ-RZFJZAQRSA-N

> <PUBCHEM_XLOGP3_AA>
5

> <PUBCHEM_EXACT_MASS>
516.26579355

> <PUBCHEM_MOLECULAR_FORMULA>
C28H40N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
516.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCC(C)N1CC(OC2=C(S1(=O)=O)C=CC(=C2)N3CCCC3CO)COCC4=CC=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCC[C@@H](C)N1C[C@H](OC2=C(S1(=O)=O)C=CC(=C2)N3CCC[C@H]3CO)COCC4=CC=CC=C4

> <PUBCHEM_CACTVS_TPSA>
87.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
516.26579355

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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>
13  24  6
14  21  8
14  22  8
16  26  5
18  20  8
18  25  8
20  21  8
22  25  8
31  32  8
31  33  8
32  34  8
33  35  8
34  36  8
35  36  8
9  17  5

$$$$