PC-Compounds ::= {
{
id {
id cid 15365
},
atoms {
aid {
1,
2,
3,
4,
5,
6,
7,
8,
9,
10,
11,
12,
13,
14,
15,
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50,
51,
52,
53,
54,
55,
56,
57,
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59,
60,
61,
62,
63,
64
},
element {
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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h,
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h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
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7,
7,
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9,
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10,
11,
11,
11,
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12,
12,
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13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
17,
20,
21,
3,
4,
22,
23,
5,
24,
25,
6,
26,
27,
7,
28,
29,
8,
30,
31,
9,
32,
33,
10,
34,
35,
11,
36,
37,
12,
38,
39,
13,
40,
41,
14,
42,
43,
15,
44,
45,
16,
46,
47,
17,
48,
49,
18,
50,
51,
52,
53,
19,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
order {
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
coords {
{
type {
twod,
computed,
units-unknown
},
aid {
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3,
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10,
11,
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13,
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22,
23,
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32,
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49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 132583, 10, -4 },
{ 71962, 10, -4 },
{ 141244, 10, -4 },
{ 63301, 10, -4 },
{ 149904, 10, -4 },
{ 54641, 10, -4 },
{ 158564, 10, -4 },
{ 45981, 10, -4 },
{ 167224, 10, -4 },
{ 3732, 10, -3 },
{ 175885, 10, -4 },
{ 184545, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 128598, 10, -4 },
{ 136569, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 145229, 10, -4 },
{ 137258, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 145919, 10, -4 },
{ 153889, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 162549, 10, -4 },
{ 154579, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 163239, 10, -4 },
{ 17121, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 17987, 10, -3 },
{ 171899, 10, -4 },
{ 181445, 10, -4 },
{ 189914, 10, -4 },
{ 187645, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 }
},
y {
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
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{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ -2249, 10, -4 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ 1225, 10, -3 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 7869, 10, -4 },
{ 12869, 10, -4 },
{ 106, 10, -2 },
{ 2131, 10, -4 },
{ -75, 10, -2 },
{ -137, 10, -2 },
{ -75, 10, -2 }
}
}
}
}
},
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 { 177, 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 0
},
{
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 17
},
{
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 '00000371F07A00000000000000000000000000000000000000000000
00000000000000000000001C00000000000800C100040200030000000000000000000000000000
000000000800000000020080000400000000000000011080800000000000000000000000000000
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18
-19-20-21(2)3/h4-20H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "NAPSCFZYZVSQHF-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 91, 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 "297.339550376"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H43N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "297.6"
},
{
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"
},
{
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"
},
{
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 { 32, 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 "297.339550376"
}
},
count {
heavy-atom 21,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}