PC-Compounds ::= {
{
id {
id cid 1548942
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
9,
10,
10,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
20,
20,
22,
22,
22
},
aid2 {
11,
19,
22,
21,
46,
11,
13,
36,
6,
7,
23,
24,
8,
25,
26,
10,
27,
28,
11,
29,
30,
12,
15,
16,
31,
12,
32,
33,
14,
34,
35,
17,
18,
37,
38,
39,
40,
41,
42,
19,
43,
20,
44,
21,
21,
45,
47,
48,
49
},
order {
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 7,
lbottom 32,
right 12,
rtop 9,
rbottom 33,
parity same,
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
},
conformers {
{
x {
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 94651, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 71225, 10, -4 },
{ 7521, 10, -3 },
{ 83437, 10, -4 },
{ 79451, 10, -4 },
{ 92097, 10, -4 },
{ 88112, 10, -4 },
{ 62565, 10, -4 },
{ 6655, 10, -3 },
{ 108681, 10, -4 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 66116, 10, -4 },
{ 62131, 10, -4 },
{ 54641, 10, -4 },
{ 108872, 10, -4 },
{ 117341, 10, -4 },
{ 115072, 10, -4 },
{ 109512, 10, -4 },
{ 103312, 10, -4 },
{ 97112, 10, -4 },
{ 5672, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 5445, 10, -3 },
{ 5672, 10, -3 },
{ 4825, 10, -3 }
},
y {
{ 56, 10, -2 },
{ 456, 10, -2 },
{ 356, 10, -2 },
{ 56, 10, -2 },
{ -244, 10, -2 },
{ -144, 10, -2 },
{ -294, 10, -2 },
{ -94, 10, -2 },
{ -394, 10, -2 },
{ -394, 10, -2 },
{ 6, 10, -2 },
{ -444, 10, -2 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ -444, 10, -2 },
{ -294, 10, -2 },
{ 306, 10, -2 },
{ 156, 10, -2 },
{ 356, 10, -2 },
{ 206, 10, -2 },
{ 306, 10, -2 },
{ 506, 10, -2 },
{ -23323, 10, -4 },
{ -30226, 10, -4 },
{ -15477, 10, -4 },
{ -8574, 10, -4 },
{ -30477, 10, -4 },
{ -23574, 10, -4 },
{ -8323, 10, -4 },
{ -15226, 10, -4 },
{ -363, 10, -2 },
{ -425, 10, -2 },
{ -506, 10, -2 },
{ 14523, 10, -4 },
{ 21426, 10, -4 },
{ 25, 10, -2 },
{ -49769, 10, -4 },
{ -475, 10, -2 },
{ -39031, 10, -4 },
{ -294, 10, -2 },
{ -232, 10, -2 },
{ -294, 10, -2 },
{ 337, 10, -2 },
{ 94, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 45231, 10, -4 },
{ 537, 10, -2 },
{ 55969, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
14,
14,
17,
18,
19,
20
},
aid2 {
17,
18,
19,
20,
21,
21
}
}
}
}
}
},
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 { 341, 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 3
},
{
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
00000000000000010000001E00100800000D04C19806320682C006008802215210008208002020
000888810E8C880D263286B11B84702B64D6118BB807B8D8120E20000100000040004000020000
008000000000000000'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 "(Z)-N-[(4-hydroxy-3-methoxy-phenyl)methyl]-8-methyl-non-6-
enamide"
},
{
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 "(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methyl-6-nonen
amide"
},
{
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 "(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-
methylnon-6-enamide"
},
{
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 "(Z)-N-[(4-hydroxy-3-methoxyphenyl)methyl]-8-methylnon-6-en
amide"
},
{
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 "(Z)-N-[(3-methoxy-4-oxidanyl-phenyl)methyl]-8-methyl-non-6
-enamide"
},
{
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 "(Z)-8-methyl-N-vanillyl-non-6-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H27NO3/c1-14(2)8-6-4-5-7-9-18(21)19-13-15-10-1
1-16(20)17(12-15)22-3/h6,8,10-12,14,20H,4-5,7,9,13H2,1-3H3,(H,19,21)/b8-6-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YKPUWZUDDOIDPM-VURMDHGXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 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 "305.19909372"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H27NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "305.4"
},
{
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=CCCCCC(=O)NCC1=CC(=C(C=C1)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)/C=C\CCCCC(=O)NCC1=CC(=C(C=C1)O)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 { 586, 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 "305.19909372"
}
},
count {
heavy-atom 22,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 6
}
}
}