PC-Compounds ::= {
{
id {
id cid 9548711
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
2,
3,
5,
11,
4,
7,
21,
6,
12,
22,
8,
13,
14,
10,
23,
24,
9,
15,
25,
9,
26,
27,
10,
28,
29,
30,
31,
32,
33,
34,
35,
36,
16,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
17,
48,
49,
18,
19,
50,
20,
51,
52,
53,
54,
55,
56,
57,
58
},
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,
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,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 1,
above 2,
top 3,
bottom 5,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 2,
above 1,
top 7,
bottom 4,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 12,
bottom 6,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 3,
top 15,
bottom 9,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 18,
bottom 19,
below 50,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 5492, 10, -3 },
{ 5492, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 63981, 10, -4 },
{ 2866, 10, -3 },
{ 63981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 5982, 10, -3 },
{ 4982, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 45915, 10, -4 },
{ 31951, 10, -4 },
{ 50874, 10, -4 },
{ 58856, 10, -4 },
{ 23291, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 70089, 10, -4 },
{ 66071, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 66071, 10, -4 },
{ 70089, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 65225, 10, -4 },
{ 62857, 10, -4 },
{ 54415, 10, -4 },
{ 55154, 10, -4 },
{ 46658, 10, -4 },
{ 44487, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2866, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 3422, 10, -3 },
{ 4269, 10, -3 },
{ 4042, 10, -3 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 262, 10, -2 }
},
y {
{ 10468, 10, -4 },
{ 20468, 10, -4 },
{ 5468, 10, -4 },
{ 25815, 10, -4 },
{ 5121, 10, -4 },
{ 10468, 10, -4 },
{ 25468, 10, -4 },
{ 20676, 10, -4 },
{ 20468, 10, -4 },
{ 1026, 10, -3 },
{ 468, 10, -4 },
{ -4532, 10, -4 },
{ 34532, 10, -4 },
{ 34416, 10, -4 },
{ 5468, 10, -4 },
{ -9532, 10, -4 },
{ -19532, 10, -4 },
{ -24532, 10, -4 },
{ -24532, 10, -4 },
{ -34532, 10, -4 },
{ 28968, 10, -4 },
{ 2368, 10, -4 },
{ 423, 10, -4 },
{ 331, 10, -4 },
{ 13568, 10, -4 },
{ 30217, 10, -4 },
{ 30217, 10, -4 },
{ 19615, 10, -4 },
{ 26513, 10, -4 },
{ 26294, 10, -4 },
{ 19391, 10, -4 },
{ 4423, 10, -4 },
{ 11321, 10, -4 },
{ 468, 10, -4 },
{ -5732, 10, -4 },
{ 468, 10, -4 },
{ -10358, 10, -4 },
{ -3455, 10, -4 },
{ 31494, 10, -4 },
{ 39937, 10, -4 },
{ 3757, 10, -3 },
{ 37578, 10, -4 },
{ 3975, 10, -3 },
{ 31254, 10, -4 },
{ 10837, 10, -4 },
{ 2368, 10, -4 },
{ 99, 10, -4 },
{ -3706, 10, -4 },
{ -10609, 10, -4 },
{ -25732, 10, -4 },
{ -18706, 10, -4 },
{ -25609, 10, -4 },
{ -29901, 10, -4 },
{ -27632, 10, -4 },
{ -19163, 10, -4 },
{ -34532, 10, -4 },
{ -40732, 10, -4 },
{ -34532, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
1,
2,
3,
6,
17
},
aid2 {
11,
21,
12,
15,
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 { 316, 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 0
},
{
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 4
},
{
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 '00000371F07800000000000000000000000000000000000000003060
00000000000000C00000001800000000000F008000000200000000000000000000000000000000
000000000000000000020000000000000000000000010080C00F80000000000000008000040000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,5S,6S,8aS)-1,1,4a,6-tetramethyl-5-[(3R)-3-methylpenty
l]decalin"
},
{
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 "(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpenty
l]-1,2,3,4,4a,6,7,8-octahydronaphthalene"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,4aS,8aR)-
2,5,5,8a-tetramethyl-1-[(3R)-3-methylpentyl]-1,2,3,4,4a,6
,7,8-octahydronaphthalene"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpenty
l]-1,2,3,4,4a,6,7,8-octahydronaphthalene"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,2S,4aS,8aR)-2,5,5,8a-tetramethyl-1-[(3R)-3-methylpenty
l]-1,2,3,4,4a,6,7,8-octahydronaphthalene"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4aR,5S,6S,8aS)-1,1,4a,6-tetramethyl-5-[(3R)-3-methylpenty
l]decalin"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H38/c1-7-15(2)9-11-17-16(3)10-12-18-19(4,5)13-
8-14-20(17,18)6/h15-18H,7-14H2,1-6H3/t15-,16+,17+,18+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LEWJAHURGICVRE-AISVETHESA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 86, 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 "278.297351212"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C20H38"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "278.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)CCC1C(CCC2C1(CCCC2(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 "CC[C@@H](C)CC[C@H]1[C@H](CC[C@@H]2[C@@]1(CCCC2(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 { 0, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "278.297351212"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}