PC-Compounds ::= {
{
id {
id cid 15433
},
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
},
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,
h,
h,
h,
h,
h,
h,
h,
h
},
charge {
{
aid 1,
value -1
},
{
aid 2,
value 1
}
}
},
bonds {
aid1 {
1,
2,
2,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
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
},
aid2 {
2,
8,
13,
14,
4,
5,
17,
18,
6,
19,
20,
7,
21,
22,
8,
23,
24,
9,
25,
26,
27,
28,
10,
29,
30,
11,
31,
32,
12,
33,
34,
15,
35,
36,
37,
38,
39,
40,
41,
42,
16,
43,
44,
45,
46,
47
},
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
}
},
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 2366, 10, -3 },
{ 3366, 10, -3 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 41996, 10, -4 },
{ 49966, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 111278, 10, -4 },
{ 119248, 10, -4 },
{ 2903, 10, -3 },
{ 2056, 10, -3 },
{ 18291, 10, -4 },
{ 28291, 10, -4 },
{ 3676, 10, -3 },
{ 3903, 10, -3 },
{ 127908, 10, -4 },
{ 119938, 10, -4 },
{ 129483, 10, -4 },
{ 137953, 10, -4 },
{ 135683, 10, -4 }
},
y {
{ -5, 10, -1 },
{ 0, 10, 0 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 0, 10, 0 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ 866, 10, -3 },
{ -866, 10, -3 },
{ 5, 10, -1 },
{ -0, 10, 0 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ -4749, 10, -4 },
{ -4749, 10, -4 },
{ 1176, 10, -3 },
{ 1403, 10, -3 },
{ 556, 10, -3 },
{ -1176, 10, -3 },
{ -1403, 10, -3 },
{ -556, 10, -3 },
{ 9749, 10, -4 },
{ 9749, 10, -4 },
{ -5369, 10, -4 },
{ -31, 10, -2 },
{ 5369, 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 { 146, 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 11
},
{
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
00000000000000000000001C00040000000800C100040200031000000000000000000000000000
002000000800000000020080000400000000000000011080800000000000000000000000000000
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-dimethyldodecan-1-amine oxide"
},
{
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-dodecanamine oxide"
},
{
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-dimethyldodecan-1-amine oxide"
},
{
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-dimethyldodecan-1-amine oxide"
},
{
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-dimethyldodecan-1-amine oxide"
},
{
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 "N,N-dimethyldodecan-1-amine oxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C14H31NO/c1-4-5-6-7-8-9-10-11-12-13-14-15(2,3)16/
h4-14H2,1-3H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SYELZBGXAIXKHU-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 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 "229.240564612"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C14H31NO"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "229.40"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCC[N+](C)(C)[O-]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCCCCC[N+](C)(C)[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 { 181, 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 "229.240564612"
}
},
count {
heavy-atom 16,
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
}
}
}