PC-Compounds ::= {
{
id {
id cid 125835
},
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
},
element {
o,
o,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
15,
15,
15,
16,
17,
17,
17,
18,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
6,
49,
13,
52,
4,
5,
10,
24,
6,
25,
26,
7,
27,
28,
8,
29,
8,
30,
31,
32,
33,
11,
12,
17,
18,
13,
14,
15,
34,
35,
16,
19,
16,
19,
36,
20,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
21,
47,
48,
22,
50,
51,
23,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 5,
bottom 10,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 8,
bottom 4,
below 29,
parity counterclockwise,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 50051, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 5135, 10, -3 },
{ 31909, 10, -4 },
{ 27924, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 5672, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 2866, 10, -3 },
{ 5269, 10, -3 },
{ 5889, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 2649, 10, -3 },
{ 3269, 10, -3 },
{ 5672, 10, -3 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 6001, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 2, 10, 0 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 65571, 10, -4 },
{ 7404, 10, -3 },
{ 71771, 10, -4 }
},
y {
{ 494, 10, -2 },
{ 194, 10, -2 },
{ 294, 10, -2 },
{ 344, 10, -2 },
{ 344, 10, -2 },
{ 444, 10, -2 },
{ 444, 10, -2 },
{ 494, 10, -2 },
{ -106, 10, -2 },
{ 194, 10, -2 },
{ -206, 10, -2 },
{ -6, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -256, 10, -2 },
{ 44, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ 44, 10, -2 },
{ -356, 10, -2 },
{ -406, 10, -2 },
{ -506, 10, -2 },
{ -556, 10, -2 },
{ 2515, 10, -3 },
{ 28574, 10, -4 },
{ 35477, 10, -4 },
{ 35477, 10, -4 },
{ 28574, 10, -4 },
{ 506, 10, -2 },
{ 50226, 10, -4 },
{ 43323, 10, -4 },
{ 5415, 10, -3 },
{ 5415, 10, -3 },
{ -19523, 10, -4 },
{ -26426, 10, -4 },
{ 175, 10, -2 },
{ -26677, 10, -4 },
{ -19774, 10, -4 },
{ 13, 10, -2 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ 13, 10, -2 },
{ -34523, 10, -4 },
{ -41426, 10, -4 },
{ 556, 10, -2 },
{ -41677, 10, -4 },
{ -34774, 10, -4 },
{ 163, 10, -2 },
{ -49523, 10, -4 },
{ -56426, 10, -4 },
{ -60969, 10, -4 },
{ -587, 10, -2 },
{ -50231, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
6,
10,
10,
12,
12,
13,
14
},
aid2 {
24,
1,
13,
14,
16,
19,
16,
19
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 339, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value binary '00000371F07830000000000000000000000000000000000000003060
00000000000000010000001A00000800000F14A098023206800002008002204200000200002020
0008880006088808362282111280700024C01108980780E0F40FC0000100000800008000020000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(1,1-dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phen
ol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phen
ol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylo
ctan-2-yl)phenol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methyloctan-2-yl)phen
ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(2-methyloctan-2-yl)-2-[(1R,3S)-3-oxidanylcyclohexyl]phe
nol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "5-(1,1-dimethylheptyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phen
ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H34O2/c1-4-5-6-7-13-21(2,3)17-11-12-19(20(23)1
5-17)16-9-8-10-18(22)14-16/h11-12,15-16,18,22-23H,4-10,13-14H2,1-3H3/t16-,18+/
m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZWWRREXSUJTKNN-AEFFLSMTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 67, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.255880323"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H34O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@@H]2CCC[C@@H](C2)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 405, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "318.255880323"
}
},
count {
heavy-atom 23,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}