PC-Compounds ::= {
{
id {
id cid 24874462
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
element {
s,
o,
o,
o,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
25,
26,
27,
27,
27
},
aid2 {
3,
6,
8,
12,
13,
23,
27,
7,
9,
10,
11,
14,
15,
16,
13,
19,
12,
17,
28,
29,
30,
31,
32,
33,
34,
35,
36,
18,
21,
37,
38,
39,
40,
41,
42,
43,
44,
45,
20,
25,
22,
23,
24,
46,
22,
47,
26,
48,
49,
50,
51,
26,
52,
53,
54,
55,
56,
57,
58,
59
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 3,
top 6,
bottom 8,
below -1,
parity clockwise,
type tetrahedral
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
20,
21,
22,
23,
24,
25,
26,
27,
28,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59
},
conformers {
{
x {
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 3, 10, 0 },
{ 73301, 10, -4 },
{ 3, 10, 0 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 81962, 10, -4 },
{ 68301, 10, -4 },
{ 78301, 10, -4 },
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 2134, 10, -3 },
{ 73301, 10, -4 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 4732, 10, -3 },
{ 2134, 10, -3 },
{ 81962, 10, -4 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 85062, 10, -4 },
{ 87331, 10, -4 },
{ 78862, 10, -4 },
{ 73671, 10, -4 },
{ 65201, 10, -4 },
{ 62932, 10, -4 },
{ 72932, 10, -4 },
{ 81401, 10, -4 },
{ 83671, 10, -4 },
{ 1597, 10, -3 },
{ 78671, 10, -4 },
{ 4403, 10, -3 },
{ 64641, 10, -4 },
{ 452, 10, -2 },
{ 41215, 10, -4 },
{ 1597, 10, -3 },
{ 85062, 10, -4 },
{ 87331, 10, -4 },
{ 78862, 10, -4 },
{ 3, 10, 0 },
{ 3556, 10, -3 },
{ 33291, 10, -4 },
{ 4176, 10, -3 }
},
y {
{ 1567, 10, -3 },
{ 567, 10, -3 },
{ 2067, 10, -3 },
{ -2433, 10, -3 },
{ 1567, 10, -3 },
{ 2067, 10, -3 },
{ 567, 10, -3 },
{ 567, 10, -3 },
{ 2567, 10, -3 },
{ 1567, 10, -3 },
{ 1567, 10, -3 },
{ 67, 10, -3 },
{ 67, 10, -3 },
{ 2567, 10, -3 },
{ 2933, 10, -3 },
{ 1201, 10, -3 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ -1433, 10, -3 },
{ -933, 10, -3 },
{ 567, 10, -3 },
{ -1433, 10, -3 },
{ -2933, 10, -3 },
{ 2567, 10, -3 },
{ 3187, 10, -3 },
{ 2567, 10, -3 },
{ 2187, 10, -3 },
{ 1567, 10, -3 },
{ 947, 10, -3 },
{ 947, 10, -3 },
{ 1567, 10, -3 },
{ 2187, 10, -3 },
{ 203, 10, -2 },
{ 2877, 10, -3 },
{ 31039, 10, -4 },
{ 3243, 10, -3 },
{ 347, 10, -2 },
{ 2623, 10, -3 },
{ 891, 10, -3 },
{ 664, 10, -3 },
{ 1511, 10, -3 },
{ 377, 10, -3 },
{ -1243, 10, -3 },
{ -1243, 10, -3 },
{ -2053, 10, -3 },
{ -8504, 10, -4 },
{ -15407, 10, -4 },
{ -1243, 10, -3 },
{ 301, 10, -4 },
{ 877, 10, -3 },
{ 11039, 10, -4 },
{ -2053, 10, -3 },
{ -23961, 10, -4 },
{ -3243, 10, -3 },
{ -347, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
7,
7,
8,
8,
12,
13,
17,
18,
19,
20,
21,
24
},
aid2 {
6,
13,
19,
12,
17,
18,
21,
20,
22,
24,
22,
26,
26
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 491, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 0
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07830004000000000000000000000000000000000003060
00000000000000014000001A04000000000E04A0D80232078000040A8002204200404208002028
100888120608880C2722A4311A823820A5C01128A80780C0F00FC0000180000C20008000030000
184000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth
oxymethyl)-4-methyl-benzene"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth
oxymethyl)-4-methylbenzene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-b
utylsulfinyl]-1-(methoxymethyl)-4-methylbenzene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth
oxymethyl)-4-methylbenzene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth
oxymethyl)-4-methyl-benzene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-(2-tert-butylphenoxy)-3-[(S)-tert-butylsulfinyl]-1-(meth
oxymethyl)-4-methyl-benzene"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H32O3S/c1-16-13-14-17(15-25-8)20(21(16)27(24)2
3(5,6)7)26-19-12-10-9-11-18(19)22(2,3)4/h9-14H,15H2,1-8H3/t27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "CEAQFKXGANPASW-HHHXNRCGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.20721605"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H32O3S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(=C(C=C1)COC)OC2=CC=CC=C2C(C)(C)C)S(=O)C(C)(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(=C(C=C1)COC)OC2=CC=CC=C2C(C)(C)C)[S@@](=O)C(C)(C)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 547, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "388.20721605"
}
},
count {
heavy-atom 27,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}