PC-Compounds ::= {
{
id {
id cid 44153691
},
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
},
element {
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24
},
aid2 {
18,
56,
18,
22,
64,
65,
5,
6,
25,
26,
7,
27,
28,
8,
29,
30,
9,
31,
32,
10,
33,
34,
11,
35,
36,
18,
37,
38,
16,
39,
13,
14,
40,
41,
15,
42,
43,
19,
44,
45,
21,
46,
47,
17,
48,
20,
49,
50,
20,
51,
52,
53,
54,
55,
23,
24,
57,
58,
59,
60,
61,
62,
63
},
order {
single,
single,
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,
single,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 11,
ltop 9,
lbottom 39,
right 16,
rtop 17,
rbottom 48,
parity same,
type planar
},
planar {
left 19,
ltop 14,
lbottom 51,
right 20,
rtop 17,
rbottom 52,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
conformers {
{
x {
{ 5369, 10, -4 },
{ 1403, 10, -3 },
{ 61661, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 4001, 10, -3 },
{ 65991, 10, -4 },
{ 3135, 10, -3 },
{ 74651, 10, -4 },
{ 2269, 10, -3 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 83312, 10, -4 },
{ 91972, 10, -4 },
{ 91972, 10, -4 },
{ 1403, 10, -3 },
{ 100632, 10, -4 },
{ 100632, 10, -4 },
{ 74651, 10, -4 },
{ 53001, 10, -4 },
{ 4434, 10, -3 },
{ 53001, 10, -4 },
{ 44685, 10, -4 },
{ 52656, 10, -4 },
{ 61316, 10, -4 },
{ 53346, 10, -4 },
{ 43996, 10, -4 },
{ 36025, 10, -4 },
{ 62006, 10, -4 },
{ 69976, 10, -4 },
{ 27365, 10, -4 },
{ 35335, 10, -4 },
{ 78637, 10, -4 },
{ 70666, 10, -4 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 83312, 10, -4 },
{ 98078, 10, -4 },
{ 94092, 10, -4 },
{ 77206, 10, -4 },
{ 81191, 10, -4 },
{ 85866, 10, -4 },
{ 89851, 10, -4 },
{ 89417, 10, -4 },
{ 85432, 10, -4 },
{ 97341, 10, -4 },
{ 89851, 10, -4 },
{ 85866, 10, -4 },
{ 106002, 10, -4 },
{ 106002, 10, -4 },
{ 77751, 10, -4 },
{ 69282, 10, -4 },
{ 71551, 10, -4 },
{ 0, 10, 0 },
{ 5837, 10, -3 },
{ 4744, 10, -3 },
{ 38971, 10, -4 },
{ 41241, 10, -4 },
{ 46801, 10, -4 },
{ 53001, 10, -4 },
{ 59201, 10, -4 },
{ 6703, 10, -3 },
{ 61661, 10, -4 }
},
y {
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 121569, 10, -4 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 1, 10, 0 },
{ 55, 10, -1 },
{ 6, 10, 0 },
{ 45, 10, -1 },
{ 7, 10, 0 },
{ 15, 10, -1 },
{ 25, 10, -1 },
{ 1, 10, 0 },
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 75, 10, -1 },
{ 116569, 10, -4 },
{ 121569, 10, -4 },
{ 106569, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 5251, 10, -4 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 1975, 10, -3 },
{ 38, 10, -2 },
{ 53923, 10, -4 },
{ 60826, 10, -4 },
{ 61077, 10, -4 },
{ 54174, 10, -4 },
{ 46077, 10, -4 },
{ 39174, 10, -4 },
{ 68923, 10, -4 },
{ 75826, 10, -4 },
{ 119, 10, -2 },
{ 30826, 10, -4 },
{ 23923, 10, -4 },
{ 431, 10, -2 },
{ 269, 10, -2 },
{ 80369, 10, -4 },
{ 781, 10, -2 },
{ 69631, 10, -4 },
{ 119, 10, -2 },
{ 113469, 10, -4 },
{ 126939, 10, -4 },
{ 124669, 10, -4 },
{ 1162, 10, -2 },
{ 106569, 10, -4 },
{ 100369, 10, -4 },
{ 106569, 10, -4 },
{ 118469, 10, -4 },
{ 127769, 10, -4 }
}
}
}
}
},
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 { 277, 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 14
},
{
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 '00000371F07A30000000000000000000000000000000000000000000
00000000000000000000001E00100800000828C18004020800400200880020D208000000002000
0008088100000800001200010000400004900008000388C8A08000000000000000000000000000
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 "(9Z,12Z)-octadeca-9,12-dienoic acid;propan-2-amine"
},
{
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 "(9Z,12Z)-octadeca-9,12-dienoic acid;2-propanamine"
},
{
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 "(9Z,12Z)-octadeca-9,12-dienoic
acid;propan-2-amine"
},
{
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 "(9Z,12Z)-octadeca-9,12-dienoic acid;propan-2-amine"
},
{
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 "(9Z,12Z)-octadeca-9,12-dienoic acid;propan-2-amine"
},
{
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 "isopropylamine;(9Z,12Z)-octadeca-9,12-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/C18H32O2.C3H9N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-
15-16-17-18(19)20;1-3(2)4/h6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20);3H,4H2,1-2H3/
b7-6-,10-9-;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QDQBLDWQYMCTMK-NBTZWHCOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.313729551"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H41NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "339.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCC=CCC=CCCCCCCCC(=O)O.CC(C)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CC(C)N"
},
{
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 { 633, 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 "339.313729551"
}
},
count {
heavy-atom 24,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers 1
}
}
}