PC-Compounds ::= {
{
id {
id cid 12788252
},
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
},
element {
o,
o,
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,
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,
12,
12,
12,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22
},
aid2 {
6,
46,
13,
51,
4,
5,
10,
23,
6,
24,
25,
7,
26,
27,
8,
28,
8,
29,
30,
31,
32,
11,
12,
18,
19,
13,
14,
16,
17,
15,
33,
34,
16,
17,
35,
20,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
21,
47,
48,
22,
49,
50,
52,
53,
54
},
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,
double,
single,
single,
single,
single,
single,
double,
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 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 8,
bottom 4,
below 28,
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
},
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 },
{ 5135, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 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 },
{ 5672, 10, -3 },
{ 5269, 10, -3 },
{ 5889, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 2649, 10, -3 },
{ 3269, 10, -3 },
{ 6001, 10, -3 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 2, 10, 0 },
{ 5381, 10, -3 },
{ 6001, 10, -3 },
{ 6621, 10, -3 }
},
y {
{ 469, 10, -2 },
{ 169, 10, -2 },
{ 269, 10, -2 },
{ 319, 10, -2 },
{ 319, 10, -2 },
{ 419, 10, -2 },
{ 419, 10, -2 },
{ 469, 10, -2 },
{ -131, 10, -2 },
{ 169, 10, -2 },
{ -31, 10, -2 },
{ -231, 10, -2 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ -281, 10, -2 },
{ 19, 10, -2 },
{ 19, 10, -2 },
{ -131, 10, -2 },
{ -131, 10, -2 },
{ -381, 10, -2 },
{ -431, 10, -2 },
{ -531, 10, -2 },
{ 2265, 10, -3 },
{ 26074, 10, -4 },
{ 32977, 10, -4 },
{ 32977, 10, -4 },
{ 26074, 10, -4 },
{ 481, 10, -2 },
{ 47726, 10, -4 },
{ 40823, 10, -4 },
{ 5165, 10, -3 },
{ 5165, 10, -3 },
{ -22023, 10, -4 },
{ -28926, 10, -4 },
{ 15, 10, -1 },
{ -29177, 10, -4 },
{ -22274, 10, -4 },
{ -12, 10, -2 },
{ -12, 10, -2 },
{ -193, 10, -2 },
{ -131, 10, -2 },
{ -69, 10, -2 },
{ -69, 10, -2 },
{ -131, 10, -2 },
{ -193, 10, -2 },
{ 531, 10, -2 },
{ -37023, 10, -4 },
{ -43926, 10, -4 },
{ -44177, 10, -4 },
{ -37274, 10, -4 },
{ 138, 10, -2 },
{ -531, 10, -2 },
{ -593, 10, -2 },
{ -531, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
6,
10,
10,
11,
11,
13,
14
},
aid2 {
23,
1,
13,
14,
16,
17,
16,
17
}
}
}
}
}
},
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 { 326, 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 2
},
{
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 2
},
{
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 6
},
{
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 '00000371F07830000000000000000000000000000000000000003060
00000000000000010000001A00000800000F14A098023206800002008002204200000200002020
0008880006088808362282111280700024C01108980780E0F40FC0000100000800008000020000
100000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(1,1-dimethylhexyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol"
},
{
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-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phe
nol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylh
eptan-2-yl)phenol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(1R,3S)-3-hydroxycyclohexyl]-5-(2-methylheptan-2-yl)phe
nol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(2-methylheptan-2-yl)-2-[(1R,3S)-3-oxidanylcyclohexyl]ph
enol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-(1,1-dimethylhexyl)-2-[(1R,3S)-3-hydroxycyclohexyl]phenol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H32O2/c1-4-5-6-12-20(2,3)16-10-11-18(19(22)14-
16)15-8-7-9-17(21)13-15/h10-11,14-15,17,21-22H,4-9,12-13H2,1-3H3/t15-,17+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KQUGQXNYBWYGAI-WBVHZDCISA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 6, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.240230259"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H32O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "304.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C)(C)C1=CC(=C(C=C1)C2CCCC(C2)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 405, 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 "304.240230259"
}
},
count {
heavy-atom 22,
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
}
}
}