PC-Compounds ::= {
{
id {
id cid 5283731
},
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,
68,
69,
70,
71,
72,
73
},
element {
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29
},
aid2 {
20,
66,
26,
73,
4,
5,
8,
11,
6,
9,
30,
7,
10,
31,
7,
32,
33,
34,
35,
12,
36,
37,
14,
15,
38,
13,
16,
39,
40,
41,
13,
42,
43,
44,
45,
17,
46,
47,
48,
49,
50,
19,
51,
18,
52,
53,
20,
54,
55,
21,
56,
23,
24,
22,
25,
26,
57,
58,
59,
60,
61,
62,
63,
64,
27,
29,
28,
65,
28,
67,
68,
69,
70,
71,
72
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 3,
above 4,
top 8,
bottom 5,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 3,
top 9,
bottom 6,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 7,
bottom 10,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 14,
bottom 15,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 2,
top 28,
bottom 22,
below 65,
parity counterclockwise,
type tetrahedral
},
planar {
left 10,
ltop 5,
lbottom 13,
right 16,
rtop 51,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 16,
lbottom 56,
right 21,
rtop 25,
rbottom 22,
parity opposite,
type planar
}
},
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,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 961, 10, -2 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 60531, 10, -4 },
{ 45981, 10, -4 },
{ 80102, 10, -4 },
{ 89887, 10, -4 },
{ 3732, 10, -3 },
{ 92993, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 102498, 10, -4 },
{ 83488, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 725, 10, -2 },
{ 5554, 10, -3 },
{ 74548, 10, -4 },
{ 74548, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 61143, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 65146, 10, -4 },
{ 56391, 10, -4 },
{ 55917, 10, -4 },
{ 5135, 10, -3 },
{ 79896, 10, -4 },
{ 73963, 10, -4 },
{ 90092, 10, -4 },
{ 96025, 10, -4 },
{ 31951, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 100572, 10, -4 },
{ 108392, 10, -4 },
{ 104425, 10, -4 },
{ 85414, 10, -4 },
{ 77595, 10, -4 },
{ 81562, 10, -4 },
{ 2866, 10, -3 },
{ 102167, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 55057, 10, -4 },
{ -50136, 10, -4 },
{ 9864, 10, -4 },
{ 12912, 10, -4 },
{ -136, 10, -4 },
{ 4864, 10, -4 },
{ -3183, 10, -4 },
{ 14864, 10, -4 },
{ 22417, 10, -4 },
{ -5136, 10, -4 },
{ 19864, 10, -4 },
{ 9864, 10, -4 },
{ -136, 10, -4 },
{ 24479, 10, -4 },
{ 2986, 10, -3 },
{ -15136, 10, -4 },
{ 33984, 10, -4 },
{ 36047, 10, -4 },
{ -20136, 10, -4 },
{ 45552, 10, -4 },
{ -30136, 10, -4 },
{ -35136, 10, -4 },
{ 42445, 10, -4 },
{ 48658, 10, -4 },
{ -35136, 10, -4 },
{ -45136, 10, -4 },
{ -45136, 10, -4 },
{ -50136, 10, -4 },
{ -30136, 10, -4 },
{ 14231, 10, -4 },
{ -8588, 10, -4 },
{ 717, 10, -4 },
{ 9012, 10, -4 },
{ -8852, 10, -4 },
{ -6275, 10, -4 },
{ 19614, 10, -4 },
{ 19614, 10, -4 },
{ 21138, 10, -4 },
{ 19864, 10, -4 },
{ 26064, 10, -4 },
{ 19864, 10, -4 },
{ 15691, 10, -4 },
{ 8788, 10, -4 },
{ 941, 10, -4 },
{ -5962, 10, -4 },
{ 18283, 10, -4 },
{ 23606, 10, -4 },
{ 34001, 10, -4 },
{ 34475, 10, -4 },
{ 25719, 10, -4 },
{ -18236, 10, -4 },
{ 40181, 10, -4 },
{ 34858, 10, -4 },
{ 2985, 10, -3 },
{ 35173, 10, -4 },
{ -17036, 10, -4 },
{ -29309, 10, -4 },
{ -36212, 10, -4 },
{ 36552, 10, -4 },
{ 40519, 10, -4 },
{ 48338, 10, -4 },
{ 54552, 10, -4 },
{ 50584, 10, -4 },
{ 42765, 10, -4 },
{ -51335, 10, -4 },
{ 56335, 10, -4 },
{ -50962, 10, -4 },
{ -44059, 10, -4 },
{ -54885, 10, -4 },
{ -54885, 10, -4 },
{ -33236, 10, -4 },
{ -23936, 10, -4 },
{ -56335, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
3,
4,
5,
9,
26
},
aid2 {
11,
30,
31,
15,
2
}
}
}
}
}
},
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 { 655, 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 6
},
{
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 '00000371F07830000000000000000000000000000001800000003060
00000000000060000000001A00000800000F54A080020200000002008002204200000000002000
0000080000000808100200010000400004C00008800380C0F00F80000000000000000000000000
200001000008000000'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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dime
thyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-
methylene-cyclohexanol"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl
heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4
-methylene-1-cyclohexanol"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-7<
I>a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylid
ene]-4-methylidenecyclohexan-1-ol"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(2R)-6-hydroxy-6-methyl
heptan-2-yl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4
-methylidenecyclohexan-1-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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-7a-methyl-1-[(2R)-6-methyl
-6-oxidanyl-heptan-2-yl]-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]
-4-methylidene-cyclohexan-1-ol"
},
{
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 "(1S,3Z)-3-[(2E)-2-[(1R,3aS,7aR)-1-[(1R)-5-hydroxy-1,5-dime
thyl-hexyl]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inden-4-ylidene]ethylidene]-4-
methylene-cyclohexanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H44O2/c1-19-10-13-23(28)18-22(19)12-11-21-9-7-
17-27(5)24(14-15-25(21)27)20(2)8-6-16-26(3,4)29/h11-12,20,23-25,28-29H,1,6-10,
13-18H2,2-5H3/b21-11+,22-12-/t20-,23+,24-,25+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "JWUBBDSIWDLEOM-DTOXIADCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 62, 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 "400.334130642"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H44O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "400.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(CCCC(C)(C)O)C1CCC2C1(CCCC2=CC=C3CC(CCC3=C)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@H](CCCC(C)(C)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C
[C@H](CCC3=C)O)C"
},
{
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 "400.334130642"
}
},
count {
heavy-atom 29,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}