PC-Compounds ::= {
{
id {
id cid 11626097
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
24,
24,
26,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31
},
aid2 {
25,
64,
25,
31,
71,
20,
23,
58,
22,
23,
7,
9,
12,
13,
8,
32,
33,
10,
34,
35,
11,
14,
11,
36,
37,
15,
38,
39,
40,
41,
42,
43,
16,
44,
45,
46,
47,
17,
48,
18,
19,
49,
50,
51,
24,
53,
21,
25,
52,
22,
54,
55,
56,
57,
26,
27,
59,
60,
61,
62,
28,
63,
29,
30,
65,
66,
67,
31,
68,
69,
70
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 20,
above 4,
top 21,
bottom 25,
below 52,
parity clockwise,
type tetrahedral
},
planar {
left 14,
ltop 9,
lbottom 44,
right 16,
rtop 48,
rbottom 17,
parity opposite,
type planar
},
planar {
left 17,
ltop 16,
lbottom 18,
right 19,
rtop 53,
rbottom 24,
parity opposite,
type planar
},
planar {
left 24,
ltop 19,
lbottom 59,
right 27,
rtop 63,
rbottom 28,
parity opposite,
type planar
},
planar {
left 28,
ltop 27,
lbottom 29,
right 30,
rtop 68,
rbottom 31,
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
},
conformers {
{
x {
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 142202, 10, -4 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 9024, 10, -3 },
{ 9024, 10, -3 },
{ 989, 10, -2 },
{ 989, 10, -2 },
{ 10756, 10, -3 },
{ 10756, 10, -3 },
{ 8024, 10, -3 },
{ 8524, 10, -3 },
{ 989, 10, -2 },
{ 116221, 10, -4 },
{ 10756, 10, -3 },
{ 10756, 10, -3 },
{ 989, 10, -2 },
{ 116221, 10, -4 },
{ 2269, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 116221, 10, -4 },
{ 1403, 10, -3 },
{ 48671, 10, -4 },
{ 124881, 10, -4 },
{ 124881, 10, -4 },
{ 116221, 10, -4 },
{ 133541, 10, -4 },
{ 133541, 10, -4 },
{ 84134, 10, -4 },
{ 8812, 10, -3 },
{ 94915, 10, -4 },
{ 102886, 10, -4 },
{ 109681, 10, -4 },
{ 113666, 10, -4 },
{ 8024, 10, -3 },
{ 7404, 10, -3 },
{ 8024, 10, -3 },
{ 90609, 10, -4 },
{ 8214, 10, -3 },
{ 79871, 10, -4 },
{ 93531, 10, -4 },
{ 119321, 10, -4 },
{ 12159, 10, -3 },
{ 113121, 10, -4 },
{ 11293, 10, -3 },
{ 102, 10, -1 },
{ 93531, 10, -4 },
{ 958, 10, -2 },
{ 2269, 10, -3 },
{ 12159, 10, -3 },
{ 20569, 10, -4 },
{ 16584, 10, -4 },
{ 35335, 10, -4 },
{ 27365, 10, -4 },
{ 3135, 10, -3 },
{ 110851, 10, -4 },
{ 45571, 10, -4 },
{ 5404, 10, -3 },
{ 51771, 10, -4 },
{ 13025, 10, -3 },
{ 0, 10, 0 },
{ 119321, 10, -4 },
{ 110851, 10, -4 },
{ 113121, 10, -4 },
{ 138911, 10, -4 },
{ 131421, 10, -4 },
{ 127435, 10, -4 },
{ 142202, 10, -4 }
},
y {
{ 506, 10, -2 },
{ 356, 10, -2 },
{ 9975, 10, -3 },
{ 456, 10, -2 },
{ 606, 10, -2 },
{ 1975, 10, -3 },
{ 9749, 10, -4 },
{ 4749, 10, -4 },
{ 2475, 10, -3 },
{ 9749, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 2841, 10, -3 },
{ 3475, 10, -3 },
{ 2475, 10, -3 },
{ 3975, 10, -3 },
{ 4975, 10, -3 },
{ 5475, 10, -3 },
{ 5475, 10, -3 },
{ 506, 10, -2 },
{ 606, 10, -2 },
{ 656, 10, -2 },
{ 506, 10, -2 },
{ 6475, 10, -3 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 6975, 10, -3 },
{ 7975, 10, -3 },
{ 8475, 10, -3 },
{ 8475, 10, -3 },
{ 9475, 10, -3 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 3923, 10, -4 },
{ 10826, 10, -4 },
{ 2595, 10, -3 },
{ 1975, 10, -3 },
{ 1355, 10, -3 },
{ 3151, 10, -3 },
{ 33779, 10, -4 },
{ 2531, 10, -3 },
{ 3785, 10, -3 },
{ 1938, 10, -3 },
{ 27849, 10, -4 },
{ 30119, 10, -4 },
{ 3665, 10, -3 },
{ 60119, 10, -4 },
{ 5785, 10, -3 },
{ 4938, 10, -3 },
{ 444, 10, -2 },
{ 5165, 10, -3 },
{ 66426, 10, -4 },
{ 59523, 10, -4 },
{ 7035, 10, -3 },
{ 7035, 10, -3 },
{ 394, 10, -2 },
{ 6785, 10, -3 },
{ 40231, 10, -4 },
{ 425, 10, -2 },
{ 50969, 10, -4 },
{ 6665, 10, -3 },
{ 475, 10, -2 },
{ 90119, 10, -4 },
{ 8785, 10, -3 },
{ 7938, 10, -3 },
{ 81649, 10, -4 },
{ 100576, 10, -4 },
{ 93673, 10, -4 },
{ 105949, 10, -4 }
},
style {
annotation {
wedge-down
},
aid1 {
20
},
aid2 {
25
}
}
}
}
}
},
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 { 673, 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 4
},
{
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 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 '00000371F07B30000000000000000000000000000000000000002040
00000000000000000000001E00100800000E28E18006030802C00200A80222F22C000000012000
000908819800080A141200C9200450000490009890032480C00F00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carb
oxylic acid"
},
{
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 "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexen
yl)-1-nona-2,4,6,8-tetraenol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carb
oxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(
2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-
1,4,5,6-tetrahydropyrimidine-6-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carb
oxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carb
oxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-
yl)nona-2,4,6,8-tetraen-1-ol;(6S)-2-methyl-1,4,5,6-tetrahydropyrimidine-6-carb
oxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C20H30O.C6H10N2O2/c1-16(8-6-9-17(2)13-15-21)11-12
-19-18(3)10-7-14-20(19,4)5;1-4-7-3-2-5(8-4)6(9)10/h6,8-9,11-13,21H,7,10,14-15H
2,1-5H3;5H,2-3H2,1H3,(H,7,8)(H,9,10)/b9-6+,12-11+,16-8+,17-13+;/t;5-/m.0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PHFMWUHWIVVTCY-ZSQFOFNGSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.30389314"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H40N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)C=CC(=CC=CC(=CCO)C)C.CC1=NCCC(N1)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1=C(C(CCC1)(C)C)/C=C/C(=C/C=C/C(=C/CO)/C)/C.CC1=NCC[C@H]
(N1)C(=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 { 819, 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 "428.30389314"
}
},
count {
heavy-atom 31,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}