PC-Compounds ::= {
{
id {
id cid 5353001
},
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
},
element {
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16
},
aid2 {
7,
4,
7,
26,
4,
5,
6,
17,
18,
19,
20,
21,
22,
23,
24,
25,
10,
9,
11,
27,
28,
12,
29,
30,
11,
32,
31,
13,
33,
14,
34,
15,
35,
16,
36,
37,
38,
39
},
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 10,
ltop 7,
lbottom 32,
right 11,
rtop 31,
rbottom 8,
parity opposite,
type planar
},
planar {
left 12,
ltop 9,
lbottom 33,
right 13,
rtop 14,
rbottom 34,
parity same,
type planar
},
planar {
left 14,
ltop 13,
lbottom 35,
right 15,
rtop 36,
rbottom 16,
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
},
conformers {
{
x {
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 111972, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 106603, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 117532, 10, -4 },
{ 126002, 10, -4 },
{ 123732, 10, -4 },
{ 118172, 10, -4 },
{ 111972, 10, -4 },
{ 105772, 10, -4 },
{ 94651, 10, -4 },
{ 63996, 10, -4 },
{ 56025, 10, -4 },
{ 47365, 10, -4 },
{ 55335, 10, -4 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 39399, 10, -4 },
{ 2, 10, 0 },
{ 19169, 10, -4 },
{ 25369, 10, -4 },
{ 31569, 10, -4 }
},
y {
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 131, 10, -2 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ -369, 10, -4 },
{ 19, 10, -2 },
{ 10369, 10, -4 },
{ 2, 10, 0 },
{ 262, 10, -2 },
{ 2, 10, 0 },
{ 162, 10, -2 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ 251, 10, -4 },
{ 251, 10, -4 },
{ -12, 10, -2 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -69, 10, -2 },
{ -2, 10, 0 },
{ -262, 10, -2 },
{ -2, 10, 0 }
}
}
}
}
},
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 { 262, 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 7
},
{
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 '00000371E07220000000000000000000000000000000000000000000
00000000000000000000001E00100000000D00C18004020002C000008800215210008000002000
000808800800480800000001000400000096008881820000000000000000000000000000000000
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 "(2E,6Z,8E)-N-isobutyldeca-2,6,8-trienamide"
},
{
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 "(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide"
},
{
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 "(2E,6Z,8E)-N-(2-methylpropyl)d
eca-2,6,8-trienamide"
},
{
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 "(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide"
},
{
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 "(2E,6Z,8E)-N-(2-methylpropyl)deca-2,6,8-trienamide"
},
{
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 "(2E,6Z,8E)-N-isobutyldeca-2,6,8-trienamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H23NO/c1-4-5-6-7-8-9-10-11-14(16)15-12-13(2)3/
h4-7,10-11,13H,8-9,12H2,1-3H3,(H,15,16)/b5-4+,7-6-,11-10+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BXOCHUWSGYYSFW-HVWOQQCMSA-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 "221.177964357"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H23NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "221.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC=CC=CCCC=CC(=O)NCC(C)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=C/C=C\CC/C=C/C(=O)NCC(C)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 { 291, 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 "221.177964357"
}
},
count {
heavy-atom 16,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 3,
bond-chiral-def 3,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}