PC-Compounds ::= {
{
id {
id cid 117459
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
19,
19
},
aid2 {
17,
18,
47,
19,
48,
14,
15,
17,
6,
7,
20,
21,
8,
22,
23,
9,
24,
25,
10,
26,
27,
11,
28,
29,
12,
30,
31,
13,
32,
33,
16,
34,
35,
36,
37,
18,
38,
39,
19,
40,
41,
17,
42,
43,
44,
45,
46
},
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,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 12,
ltop 10,
lbottom 34,
right 16,
rtop 17,
rbottom 42,
parity any,
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
},
conformers {
{
x {
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 120632, 10, -4 },
{ 94651, 10, -4 },
{ 129292, 10, -4 },
{ 85991, 10, -4 },
{ 137953, 10, -4 },
{ 77331, 10, -4 },
{ 146613, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 3403, 10, -3 },
{ 4269, 10, -3 },
{ 115957, 10, -4 },
{ 107987, 10, -4 },
{ 99326, 10, -4 },
{ 107297, 10, -4 },
{ 116647, 10, -4 },
{ 124617, 10, -4 },
{ 98637, 10, -4 },
{ 90666, 10, -4 },
{ 133278, 10, -4 },
{ 125307, 10, -4 },
{ 82006, 10, -4 },
{ 89976, 10, -4 },
{ 133967, 10, -4 },
{ 141938, 10, -4 },
{ 77331, 10, -4 },
{ 149713, 10, -4 },
{ 151982, 10, -4 },
{ 143513, 10, -4 },
{ 46675, 10, -4 },
{ 38705, 10, -4 },
{ 53471, 10, -4 },
{ 57456, 10, -4 },
{ 68671, 10, -4 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 40569, 10, -4 },
{ 36584, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 }
},
y {
{ 2155, 10, -3 },
{ 1155, 10, -3 },
{ -1845, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ 1155, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ 655, 10, -3 },
{ -845, 10, -3 },
{ 163, 10, -2 },
{ 163, 10, -2 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 163, 10, -2 },
{ 163, 10, -2 },
{ 163, 10, -2 },
{ 163, 10, -2 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ 1775, 10, -3 },
{ 6181, 10, -4 },
{ 1465, 10, -3 },
{ 16919, 10, -4 },
{ 163, 10, -2 },
{ 163, 10, -2 },
{ -9276, 10, -4 },
{ -2373, 10, -4 },
{ 35, 10, -3 },
{ 1801, 10, -4 },
{ 1801, 10, -4 },
{ -2624, 10, -4 },
{ -9527, 10, -4 },
{ 845, 10, -3 },
{ -2155, 10, -3 }
},
style {
annotation {
crossed
},
aid1 {
12
},
aid2 {
16
}
}
}
}
}
},
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 { 236, 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 12
},
{
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 '00000371E07230000000000000000000000000000000000000000000
00000000000000000000001E00000800000800E180060200030002008800215210008000002000
000808000800480210020001000000000086009801830080800000000000000000000000000000
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-bis(2-hydroxyethyl)undec-2-enamide"
},
{
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-bis(2-hydroxyethyl)-2-undecenamide"
},
{
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-bis(2-hydroxyethyl)undec-2-enamide"
},
{
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-bis(2-hydroxyethyl)undec-2-enamide"
},
{
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-bis(2-hydroxyethyl)undec-2-enamide"
},
{
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-bis(2-hydroxyethyl)undec-2-enamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C15H29NO3/c1-2-3-4-5-6-7-8-9-10-15(19)16(11-13-17
)12-14-18/h9-10,17-18H,2-8,11-14H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LACWVMIHIJKPTF-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 { 29, 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 "271.21474379"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H29NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "271.40"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCC=CC(=O)N(CCO)CCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCCCCCC=CC(=O)N(CCO)CCO"
},
{
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 { 608, 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 "271.21474379"
}
},
count {
heavy-atom 19,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}