PC-Compounds ::= {
{
id {
id cid 5280793
},
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,
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,
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,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29
},
aid2 {
24,
73,
3,
4,
7,
10,
5,
8,
30,
6,
9,
31,
6,
32,
33,
34,
35,
11,
36,
37,
13,
14,
38,
12,
15,
39,
40,
41,
12,
42,
43,
44,
45,
46,
47,
48,
16,
49,
17,
50,
18,
51,
19,
52,
20,
22,
53,
21,
23,
27,
28,
54,
24,
55,
56,
57,
58,
59,
25,
29,
26,
60,
26,
61,
62,
63,
64,
65,
66,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
}
},
stereo {
tetrahedral {
center 2,
above 3,
top 7,
bottom 4,
below 10,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 2,
top 8,
bottom 5,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 4,
above 2,
top 6,
bottom 9,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 3,
top 14,
bottom 13,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 16,
top 20,
bottom 22,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 1,
top 26,
bottom 21,
below 60,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 4,
lbottom 12,
right 15,
rtop 50,
rbottom 17,
parity opposite,
type planar
},
planar {
left 14,
ltop 8,
lbottom 49,
right 16,
rtop 51,
rbottom 18,
parity opposite,
type planar
},
planar {
left 17,
ltop 15,
lbottom 52,
right 19,
rtop 23,
rbottom 21,
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 {
{ 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 },
{ 60531, 10, -4 },
{ 76995, 10, -4 },
{ 45981, 10, -4 },
{ 80102, 10, -4 },
{ 3732, 10, -3 },
{ 89887, 10, -4 },
{ 3732, 10, -3 },
{ 92993, 10, -4 },
{ 2866, 10, -3 },
{ 96565, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 102778, 10, -4 },
{ 86315, 10, -4 },
{ 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 },
{ 65146, 10, -4 },
{ 56391, 10, -4 },
{ 55917, 10, -4 },
{ 81136, 10, -4 },
{ 5135, 10, -3 },
{ 75961, 10, -4 },
{ 31951, 10, -4 },
{ 8796, 10, -3 },
{ 94919, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 9195, 10, -3 },
{ 100706, 10, -4 },
{ 10118, 10, -3 },
{ 2866, 10, -3 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 104057, 10, -4 },
{ 108845, 10, -4 },
{ 1015, 10, -2 },
{ 90929, 10, -4 },
{ 82174, 10, -4 },
{ 817, 10, -2 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -48465, 10, -4 },
{ 11535, 10, -4 },
{ 14582, 10, -4 },
{ 1535, 10, -4 },
{ 6535, 10, -4 },
{ -1512, 10, -4 },
{ 16535, 10, -4 },
{ 24087, 10, -4 },
{ -3465, 10, -4 },
{ 21535, 10, -4 },
{ 11535, 10, -4 },
{ 1535, 10, -4 },
{ 3153, 10, -3 },
{ 2615, 10, -3 },
{ -13465, 10, -4 },
{ 35655, 10, -4 },
{ -18465, 10, -4 },
{ 37717, 10, -4 },
{ -28465, 10, -4 },
{ 47222, 10, -4 },
{ -33465, 10, -4 },
{ 30274, 10, -4 },
{ -33465, 10, -4 },
{ -43465, 10, -4 },
{ -43465, 10, -4 },
{ -48465, 10, -4 },
{ 49284, 10, -4 },
{ 54665, 10, -4 },
{ -28465, 10, -4 },
{ 15901, 10, -4 },
{ -6917, 10, -4 },
{ 2388, 10, -4 },
{ 10682, 10, -4 },
{ -7182, 10, -4 },
{ -4605, 10, -4 },
{ 21284, 10, -4 },
{ 21284, 10, -4 },
{ 22809, 10, -4 },
{ 21535, 10, -4 },
{ 27735, 10, -4 },
{ 21535, 10, -4 },
{ 17361, 10, -4 },
{ 10458, 10, -4 },
{ 2611, 10, -4 },
{ -4291, 10, -4 },
{ 35671, 10, -4 },
{ 36145, 10, -4 },
{ 2739, 10, -3 },
{ 21535, 10, -4 },
{ -16565, 10, -4 },
{ 40269, 10, -4 },
{ -15365, 10, -4 },
{ 31824, 10, -4 },
{ 53115, 10, -4 },
{ -27639, 10, -4 },
{ -34542, 10, -4 },
{ 26133, 10, -4 },
{ 25659, 10, -4 },
{ 34415, 10, -4 },
{ -49665, 10, -4 },
{ -49291, 10, -4 },
{ -42388, 10, -4 },
{ -53215, 10, -4 },
{ -53215, 10, -4 },
{ 43218, 10, -4 },
{ 50563, 10, -4 },
{ 55351, 10, -4 },
{ 58806, 10, -4 },
{ 5928, 10, -3 },
{ 50524, 10, -4 },
{ -31565, 10, -4 },
{ -22265, 10, -4 },
{ -54665, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
2,
3,
4,
8,
18,
24
},
aid2 {
10,
30,
31,
13,
22,
1
}
}
}
}
}
},
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 { 678, 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 1
},
{
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 1
},
{
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 5
},
{
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 '00000371F07820000000000000000000000000000001800000003060
00000000000060000000001A00000800000F14A080020200000002008002204200000000002000
0008080000000808100200010000400004C00008800380C0C00F80000000000000000000000000
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)-7a-methyl-1-[(E,1R,4R)-1,4
,5-trimethylhex-2-enyl]-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-[(E,2R,5R)-5,6-dimethylh
ept-3-en-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-[(E,2R,5R)-5,6-dimethylhe
pt-3-en-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 "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-[(E,2R,5R)-5,6-dimethylh
ept-3-en-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)-1-[(E,2R,5R)-5,6-dimethylh
ept-3-en-2-yl]-7a-methyl-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)-7a-methyl-1-[(E,1R,4R)-1,4
,5-trimethylhex-2-enyl]-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/C28H44O/c1-19(2)20(3)9-10-22(5)26-15-16-27-23(8-7
-17-28(26,27)6)12-13-24-18-25(29)14-11-21(24)4/h9-10,12-13,19-20,22,25-27,29H,
4,7-8,11,14-18H2,1-3,5-6H3/b10-9+,23-12+,24-13-/t20-,22+,25-,26+,27-,28+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MECHNRXZTMCUDQ-RKHKHRCZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 74, 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 "396.339216023"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C28H44O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "396.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C(C)C=CC(C)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](/C=C/[C@H](C)C(C)C)[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 { 202, 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 "396.339216023"
}
},
count {
heavy-atom 29,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}