PC-Compounds ::= {
{
id {
id cid 44149590
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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18,
19,
20,
21,
22,
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25,
26,
27,
28,
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31,
32,
33,
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41,
42,
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54,
55,
56,
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62,
63,
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66,
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68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111,
112,
113,
114,
115,
116,
117,
118,
119,
120,
121,
122,
123,
124,
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128,
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133,
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153,
154,
155,
156,
157,
158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168
},
element {
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
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h,
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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,
5,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
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19,
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20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
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24,
24,
25,
25,
25,
26,
26,
26,
26,
27,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
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35,
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36,
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37,
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38,
38,
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39,
39,
40,
40,
41,
41,
44,
44,
45,
45,
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46,
46,
47,
47,
47,
48,
48,
48,
48,
49,
49,
49,
49,
50,
50,
50,
51,
51,
51,
52,
52,
52,
53,
53,
53,
54,
54,
55,
55,
56,
57,
58,
58,
58,
59,
59,
59,
60,
60,
60,
61,
61,
61
},
aid2 {
42,
161,
43,
162,
42,
43,
21,
24,
25,
7,
8,
62,
63,
9,
64,
65,
10,
66,
67,
11,
68,
69,
12,
70,
71,
13,
72,
73,
14,
74,
75,
15,
76,
77,
16,
78,
79,
17,
80,
81,
18,
82,
83,
19,
84,
85,
20,
86,
87,
21,
88,
89,
22,
90,
91,
92,
93,
23,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
28,
30,
105,
106,
29,
31,
107,
108,
32,
109,
110,
33,
111,
112,
34,
113,
114,
35,
115,
116,
36,
117,
118,
37,
119,
120,
38,
121,
122,
39,
123,
124,
40,
125,
126,
41,
127,
128,
42,
129,
130,
43,
131,
132,
44,
133,
45,
134,
46,
135,
47,
136,
54,
137,
138,
55,
139,
140,
50,
52,
141,
142,
51,
53,
143,
144,
56,
145,
146,
57,
147,
148,
58,
149,
150,
59,
151,
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56,
153,
57,
154,
155,
156,
60,
157,
158,
61,
159,
160,
163,
164,
165,
166,
167,
168
},
order {
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single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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single,
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single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 40,
ltop 36,
lbottom 133,
right 44,
rtop 46,
rbottom 135,
parity same,
type planar
},
planar {
left 41,
ltop 37,
lbottom 134,
right 45,
rtop 47,
rbottom 136,
parity same,
type planar
},
planar {
left 54,
ltop 46,
lbottom 153,
right 56,
rtop 50,
rbottom 155,
parity same,
type planar
},
planar {
left 55,
ltop 47,
lbottom 154,
right 57,
rtop 51,
rbottom 156,
parity same,
type planar
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
1,
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3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
16,
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19,
20,
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22,
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24,
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155,
156,
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158,
159,
160,
161,
162,
163,
164,
165,
166,
167,
168
},
conformers {
{
x {
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y {
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{ 17, 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 { 443, 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 5
},
{
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 45
},
{
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 '00000371F07E38000000000000000000000000000000000000000000
00000000000000000000001E00000800000800C18004020803000200880020D208000000002000
0008080108000800001200810004400004800008000398C8A08000000000000000000000000000
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 "N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dieno
ic 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 "N,N-dimethyl-1-octadecanamine;(9Z,12Z)-octadeca-9,12-dieno
ic 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 "N,N-dimethyloctadecan-1-amine;(9Z,12<
I>Z)-octadeca-9,12-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 "N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dieno
ic 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 "N,N-dimethyloctadecan-1-amine;(9Z,12Z)-octadeca-9,12-dieno
ic 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 "dimethyl(stearyl)amine;(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/C20H43N.2C18H32O2/c1-4-5-6-7-8-9-10-11-12-13-14-1
5-16-17-18-19-20-21(2)3;2*1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h
4-20H2,1-3H3;2*6-7,9-10H,2-5,8,11-17H2,1H3,(H,19,20)/b;2*7-6-,10-9-"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "DLJWDNNNSMJVKO-BNIFLCCKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "857.82001089"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C56H107NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "858.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCCCCCCN(C)C.CCCCCC=CCC=CCCCCCCCC(=O)O.CCCCCC=C
CC=CCCCCCCCC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCCCCCCCCN(C)C.CCCCC/C=C\C/C=C\CCCCCCCC(=O)O.CCCC
C/C=C\C/C=C\CCCCCCCC(=O)O"
},
{
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 { 778, 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 "857.82001089"
}
},
count {
heavy-atom 61,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 4,
bond-chiral-def 4,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers 1
}
}
}