166558
  -OEChem-04242409012D

 78 79  0     0  0  0  0  0  0999 V2000
    4.9913    1.6933    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3333    2.6330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    5.9310    1.3513    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6493    0.7536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0840   -2.4521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <PUBCHEM_COMPOUND_CID>
166558

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
734

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB6OABAAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgAQQAAADQSBmAAyBoBAAACIAiFSEDACAAAgIAAIiAEECIgIJjKAlROAMAAk0BEIiAeYyOCOwAACAAAYAACAAAQAADAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2,6-diisopropylphenyl) N-[2-(2,4,6-triisopropylphenyl)acetyl]sulfamate

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-oxo-2-[2,4,6-tri(propan-2-yl)phenyl]ethyl]sulfamic acid [2,6-di(propan-2-yl)phenyl] ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
[2,6-di(propan-2-yl)phenyl] <I>N</I>-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

> <PUBCHEM_IUPAC_NAME>
[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]acetyl]sulfamate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2,6-di(propan-2-yl)phenyl] N-[2-[2,4,6-tri(propan-2-yl)phenyl]ethanoyl]sulfamate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(2,4,6-triisopropylphenyl)acetyl]sulfamic acid (2,6-diisopropylphenyl) ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H43NO4S/c1-17(2)22-14-25(20(7)8)27(26(15-22)21(9)10)16-28(31)30-35(32,33)34-29-23(18(3)4)12-11-13-24(29)19(5)6/h11-15,17-21H,16H2,1-10H3,(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
PTQXTEKSNBVPQJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
8.2

> <PUBCHEM_EXACT_MASS>
501.29128003

> <PUBCHEM_MOLECULAR_FORMULA>
C29H43NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
501.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C1=C(C(=CC=C1)C(C)C)OS(=O)(=O)NC(=O)CC2=C(C=C(C=C2C(C)C)C(C)C)C(C)C

> <PUBCHEM_CACTVS_TPSA>
80.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
501.29128003

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
35

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
12  13  8
12  14  8
24  26  8
24  29  8
25  26  8
25  30  8
29  35  8
30  35  8
7  8  8
7  9  8
8  13  8
9  14  8

$$$$
