PC-Compounds ::= {
{
id {
id cid 25029156
},
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,
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,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
21,
21,
22,
22,
23,
23,
24,
24,
24,
26,
26,
26,
27,
27,
28,
28
},
aid2 {
25,
66,
25,
28,
67,
23,
62,
63,
6,
8,
11,
12,
7,
29,
30,
9,
31,
32,
10,
13,
10,
33,
34,
14,
35,
36,
37,
38,
39,
40,
15,
41,
42,
43,
44,
16,
45,
17,
18,
46,
47,
48,
19,
49,
20,
50,
22,
51,
23,
24,
25,
52,
26,
27,
53,
54,
55,
56,
57,
58,
59,
60,
28,
61,
64,
65
},
order {
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,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 21,
above 23,
top 24,
bottom 25,
below 52,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 41,
right 15,
rtop 45,
rbottom 16,
parity opposite,
type planar
},
planar {
left 16,
ltop 15,
lbottom 17,
right 18,
rtop 49,
rbottom 19,
parity opposite,
type planar
},
planar {
left 19,
ltop 18,
lbottom 50,
right 20,
rtop 51,
rbottom 22,
parity opposite,
type planar
},
planar {
left 22,
ltop 20,
lbottom 26,
right 27,
rtop 61,
rbottom 28,
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
},
conformers {
{
x {
{ 4001, 10, -3 },
{ 3135, 10, -3 },
{ 133541, 10, -4 },
{ 5369, 10, -4 },
{ 8158, 10, -3 },
{ 8158, 10, -3 },
{ 9024, 10, -3 },
{ 9024, 10, -3 },
{ 989, 10, -2 },
{ 989, 10, -2 },
{ 7158, 10, -3 },
{ 7658, 10, -3 },
{ 9024, 10, -3 },
{ 10756, 10, -3 },
{ 989, 10, -2 },
{ 989, 10, -2 },
{ 9024, 10, -3 },
{ 10756, 10, -3 },
{ 10756, 10, -3 },
{ 116221, 10, -4 },
{ 2269, 10, -3 },
{ 116221, 10, -4 },
{ 1403, 10, -3 },
{ 2269, 10, -3 },
{ 3135, 10, -3 },
{ 10756, 10, -3 },
{ 124881, 10, -4 },
{ 124881, 10, -4 },
{ 75474, 10, -4 },
{ 79459, 10, -4 },
{ 86255, 10, -4 },
{ 94225, 10, -4 },
{ 101021, 10, -4 },
{ 105006, 10, -4 },
{ 7158, 10, -3 },
{ 6538, 10, -3 },
{ 7158, 10, -3 },
{ 81949, 10, -4 },
{ 7348, 10, -3 },
{ 7121, 10, -3 },
{ 84871, 10, -4 },
{ 11066, 10, -3 },
{ 11293, 10, -3 },
{ 10446, 10, -3 },
{ 10427, 10, -3 },
{ 9334, 10, -3 },
{ 84871, 10, -4 },
{ 8714, 10, -3 },
{ 11293, 10, -3 },
{ 102191, 10, -4 },
{ 12159, 10, -3 },
{ 28059, 10, -4 },
{ 18015, 10, -4 },
{ 10044, 10, -4 },
{ 1649, 10, -3 },
{ 2269, 10, -3 },
{ 2889, 10, -3 },
{ 11066, 10, -3 },
{ 102191, 10, -4 },
{ 10446, 10, -3 },
{ 13025, 10, -3 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 12276, 10, -3 },
{ 118775, 10, -4 },
{ 4538, 10, -3 },
{ 133541, 10, -4 }
},
y {
{ 53575, 10, -4 },
{ 68575, 10, -4 },
{ 9975, 10, -3 },
{ 53575, 10, -4 },
{ 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 },
{ 6475, 10, -3 },
{ 6975, 10, -3 },
{ 53575, 10, -4 },
{ 7975, 10, -3 },
{ 58575, 10, -4 },
{ 43575, 10, -4 },
{ 58575, 10, -4 },
{ 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 },
{ 5165, 10, -3 },
{ 6785, 10, -3 },
{ 6665, 10, -3 },
{ 50475, 10, -4 },
{ 63324, 10, -4 },
{ 63324, 10, -4 },
{ 43575, 10, -4 },
{ 37375, 10, -4 },
{ 43575, 10, -4 },
{ 90119, 10, -4 },
{ 8785, 10, -3 },
{ 7938, 10, -3 },
{ 81649, 10, -4 },
{ 56675, 10, -4 },
{ 47375, 10, -4 },
{ 100576, 10, -4 },
{ 93673, 10, -4 },
{ 56675, 10, -4 },
{ 105949, 10, -4 }
},
style {
annotation {
wavy
},
aid1 {
21
},
aid2 {
24
}
}
}
}
}
},
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 { 568, 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 7
},
{
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 '00000371F07A30000000000000000000000000000000000000002000
00000000000000000000001E00100800000F00E18006020800400200880220D208000000002000
0008088100000808140A0001000050000290000890030080C00F00000000000000000000000000
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 "3-amino-2-methyl-propanoic
acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,
8-tetraen-1-ol"
},
{
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 "3-amino-2-methylpropanoic
acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethyl-1-cyclohexenyl)-1-nona-2,4
,6,8-tetraenol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-2-methylpropanoic
acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethy
lcyclohexen-1-yl)nona-2,4,6,8-tetraen-1-ol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-2-methylpropanoic
acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,
8-tetraen-1-ol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-azanyl-2-methyl-propanoic
acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,
8-tetraen-1-ol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-amino-2-methyl-propionic
acid;(2E,4E,6E,8E)-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,
8-tetraen-1-ol"
},
{
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.C4H9NO2/c1-16(8-6-9-17(2)13-15-21)11-12-1
9-18(3)10-7-14-20(19,4)5;1-3(2-5)4(6)7/h6,8-9,11-13,21H,7,10,14-15H2,1-5H3;3H,
2,5H2,1H3,(H,6,7)/b9-6+,12-11+,16-8+,17-13+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BAXOKBCJDRORKO-FUTAMACOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.29299411"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H39NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "389.6"
},
{
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.CC(CN)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.CC(CN)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 { 836, 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 "389.29299411"
}
},
count {
heavy-atom 28,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}