PC-Compounds ::= {
{
id {
id cid 3086156
},
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,
60,
61,
62,
63,
64,
65,
66,
67
},
element {
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
26,
26,
27,
27,
27
},
aid2 {
8,
42,
14,
59,
20,
62,
5,
6,
10,
28,
7,
11,
29,
9,
30,
31,
8,
32,
33,
9,
34,
35,
36,
12,
37,
38,
14,
15,
20,
39,
40,
16,
17,
21,
22,
18,
19,
41,
18,
19,
23,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
24,
55,
56,
25,
57,
58,
26,
60,
61,
27,
63,
64,
65,
66,
67
},
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 6,
bottom 10,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 11,
bottom 7,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 9,
bottom 7,
below 34,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67
},
conformers {
{
x {
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 85991, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 35329, 10, -4 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 27924, 10, -4 },
{ 31909, 10, -4 },
{ 3403, 10, -3 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 72656, 10, -4 },
{ 64685, 10, -4 },
{ 5672, 10, -3 },
{ 25369, 10, -4 },
{ 36584, 10, -4 },
{ 40569, 10, -4 },
{ 2866, 10, -3 },
{ 5672, 10, -3 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 5269, 10, -3 },
{ 5889, 10, -3 },
{ 5269, 10, -3 },
{ 3269, 10, -3 },
{ 2649, 10, -3 },
{ 3269, 10, -3 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 45244, 10, -4 },
{ 4923, 10, -3 },
{ 2, 10, 0 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 9136, 10, -3 },
{ 53905, 10, -4 },
{ 5789, 10, -3 },
{ 65571, 10, -4 },
{ 7404, 10, -3 },
{ 71771, 10, -4 }
},
y {
{ 494, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ 344, 10, -2 },
{ 294, 10, -2 },
{ 444, 10, -2 },
{ 344, 10, -2 },
{ 444, 10, -2 },
{ 494, 10, -2 },
{ 294, 10, -2 },
{ 194, 10, -2 },
{ 344, 10, -2 },
{ -106, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ -6, 10, -2 },
{ -206, 10, -2 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ 294, 10, -2 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -256, 10, -2 },
{ -356, 10, -2 },
{ -406, 10, -2 },
{ -506, 10, -2 },
{ -556, 10, -2 },
{ 282, 10, -2 },
{ 2515, 10, -3 },
{ 43323, 10, -4 },
{ 50226, 10, -4 },
{ 35477, 10, -4 },
{ 28574, 10, -4 },
{ 506, 10, -2 },
{ 5415, 10, -3 },
{ 5415, 10, -3 },
{ 24651, 10, -4 },
{ 24651, 10, -4 },
{ 3915, 10, -3 },
{ 3915, 10, -3 },
{ 175, 10, -2 },
{ 556, 10, -2 },
{ -19523, 10, -4 },
{ -26426, 10, -4 },
{ 13, 10, -2 },
{ 13, 10, -2 },
{ 24651, 10, -4 },
{ 24651, 10, -4 },
{ -168, 10, -2 },
{ -106, 10, -2 },
{ -44, 10, -2 },
{ -44, 10, -2 },
{ -106, 10, -2 },
{ -168, 10, -2 },
{ -26677, 10, -4 },
{ -19774, 10, -4 },
{ -34523, 10, -4 },
{ -41426, 10, -4 },
{ 163, 10, -2 },
{ -41677, 10, -4 },
{ -34774, 10, -4 },
{ 313, 10, -2 },
{ -49523, 10, -4 },
{ -56426, 10, -4 },
{ -60969, 10, -4 },
{ -587, 10, -2 },
{ -50231, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
8,
11,
11,
14,
15,
16,
16
},
aid2 {
10,
29,
1,
14,
15,
18,
19,
18,
19
}
}
}
}
}
},
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 { 408, 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 3
},
{
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 3
},
{
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 10
},
{
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
0008880006088808362282111280700024C01108980780E0F40FC000010000080000C000020000
300000000000000000'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-dimethylheptyl)-2-[(1S,2R,5S)-5-hydroxy-2-(3-hydrox
ypropyl)cyclohexyl]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-[(1S,2R,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(
2-methyloctan-2-yl)phenol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(1S,2R,5S)-5-hydroxy-2-(3-hydroxyp
ropyl)cyclohexyl]-5-(2-methyloctan-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-[(1S,2R,5S)-5-hydroxy-2-(3-hydroxypropyl)cyclohexyl]-5-(
2-methyloctan-2-yl)phenol"
},
{
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-methyloctan-2-yl)-2-[(1S,2R,5S)-5-oxidanyl-2-(3-oxida
nylpropyl)cyclohexyl]phenol"
},
{
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-dimethylheptyl)-2-[(1S,2R,5S)-5-hydroxy-2-(3-hydrox
ypropyl)cyclohexyl]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/C24H40O3/c1-4-5-6-7-14-24(2,3)19-11-13-21(23(27)1
6-19)22-17-20(26)12-10-18(22)9-8-15-25/h11,13,16,18,20,22,25-27H,4-10,12,14-15
,17H2,1-3H3/t18-,20+,22+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YNZFFALZMRAPHQ-CBQOVEMMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 61, 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 "376.29774513"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H40O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(C)(C)C1=CC(=C(C=C1)C2CC(CCC2CCCO)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCCC(C)(C)C1=CC(=C(C=C1)[C@H]2C[C@H](CC[C@H]2CCCO)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 { 607, 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 "376.29774513"
}
},
count {
heavy-atom 27,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}