PC-Compounds ::= {
{
id {
id cid 57357424
},
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
},
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,
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,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
22,
22,
23,
23,
24
},
aid2 {
6,
20,
21,
53,
21,
12,
48,
49,
6,
8,
9,
25,
7,
26,
10,
27,
28,
11,
29,
30,
31,
32,
16,
17,
14,
18,
13,
15,
33,
19,
21,
34,
15,
35,
36,
22,
37,
23,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
24,
50,
24,
51,
52
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 7,
bottom 5,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 4,
top 15,
bottom 13,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 12,
top 21,
bottom 19,
below 34,
parity counterclockwise,
type tetrahedral
},
planar {
left 8,
ltop 5,
lbottom 29,
right 11,
rtop 14,
rbottom 18,
parity any,
type planar
},
planar {
left 14,
ltop 11,
lbottom 35,
right 15,
rtop 12,
rbottom 36,
parity any,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 5135, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 68671, 10, -4 },
{ 63301, 10, -4 },
{ 6001, 10, -3 },
{ 49272, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4042, 10, -3 },
{ 31951, 10, -4 },
{ 3422, 10, -3 },
{ 57741, 10, -4 },
{ 49272, 10, -4 },
{ 51541, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 77331, 10, -4 },
{ 71962, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 77331, 10, -4 }
},
y {
{ -2405, 10, -3 },
{ 5095, 10, -3 },
{ 3595, 10, -3 },
{ 2095, 10, -3 },
{ -905, 10, -3 },
{ -1905, 10, -3 },
{ -2405, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ -3405, 10, -3 },
{ 595, 10, -3 },
{ 2595, 10, -3 },
{ 3595, 10, -3 },
{ 1095, 10, -3 },
{ 2095, 10, -3 },
{ -3905, 10, -3 },
{ -3905, 10, -3 },
{ 1095, 10, -3 },
{ 4095, 10, -3 },
{ -1905, 10, -3 },
{ 4095, 10, -3 },
{ -4905, 10, -3 },
{ -4905, 10, -3 },
{ -5405, 10, -3 },
{ -285, 10, -3 },
{ -2525, 10, -3 },
{ -18224, 10, -4 },
{ -25127, 10, -4 },
{ -715, 10, -3 },
{ 1319, 10, -4 },
{ -95, 10, -3 },
{ -9419, 10, -4 },
{ 2905, 10, -3 },
{ 4215, 10, -3 },
{ 785, 10, -3 },
{ 2405, 10, -3 },
{ -3595, 10, -3 },
{ -3595, 10, -3 },
{ 16319, 10, -4 },
{ 1405, 10, -3 },
{ 5581, 10, -4 },
{ 46319, 10, -4 },
{ 4405, 10, -3 },
{ 35581, 10, -4 },
{ -24419, 10, -4 },
{ -1595, 10, -3 },
{ -13681, 10, -4 },
{ 2405, 10, -3 },
{ 1475, 10, -3 },
{ -5215, 10, -3 },
{ -5215, 10, -3 },
{ -6025, 10, -3 },
{ 5405, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
crossed,
aromatic,
aromatic,
wedge-up,
wedge-down,
crossed,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
8,
10,
10,
12,
13,
14,
16,
17,
22,
23
},
aid2 {
9,
1,
11,
16,
17,
4,
19,
15,
22,
23,
24,
24
}
}
}
}
}
},
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 { 438, 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 4
},
{
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 9
},
{
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 '00000371E07A30000000000000000000000000000000000000003000
00000000000000010000001E00100800000D3CE19806320880400600880220D208008200002000
0008888100008808203A80111080600026D00108880780C0E00E00000000000000000000000000
000000000000000000'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 "(2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-
deca-4,6-dienoic acid"
},
{
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 "(2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyld
eca-4,6-dienoic acid"
},
{
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 "(2S,3S,8S,9S)-3-amino-9-methox
y-2,6,8-trimethyl-10-phenyldeca-4,6-dienoic acid"
},
{
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 "(2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyld
eca-4,6-dienoic acid"
},
{
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 "(2S,3S,8S,9S)-3-azanyl-9-methoxy-2,6,8-trimethyl-10-phenyl
-deca-4,6-dienoic acid"
},
{
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 "(2S,3S,8S,9S)-3-amino-9-methoxy-2,6,8-trimethyl-10-phenyl-
deca-4,6-dienoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H29NO3/c1-14(10-11-18(21)16(3)20(22)23)12-15(2
)19(24-4)13-17-8-6-5-7-9-17/h5-12,15-16,18-19H,13,21H2,1-4H3,(H,22,23)/t15-,16
-,18-,19-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HJVCHYDYCYBBQX-CAMMJAKZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 14, 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 "331.21474379"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H29NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "331.4"
},
{
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(C)C(=O)O)N)C(CC1=CC=CC=C1)OC"
},
{
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)C=C[C@@H]([C@H](C)C(=O)O)N)[C@H](CC1=CC=CC=C
1)OC"
},
{
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 { 726, 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 "331.21474379"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 0,
bond-chiral-undef 2,
isotope-atom 0,
covalent-unit 1,
tautomers 1
}
}
}