PC-Compounds ::= {
{
id {
id cid 70388614
},
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,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
21,
21,
21,
22,
22,
22,
23,
23
},
aid2 {
7,
14,
8,
15,
9,
16,
20,
23,
48,
19,
20,
45,
8,
9,
11,
12,
11,
12,
13,
24,
25,
17,
26,
18,
27,
28,
21,
29,
30,
22,
31,
32,
20,
33,
36,
37,
38,
23,
34,
35,
39,
40,
41,
42,
43,
44,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
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,
single
}
},
stereo {
planar {
left 13,
ltop 10,
lbottom 26,
right 17,
rtop 33,
rbottom 20,
parity opposite,
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 {
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 40611, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 69501, 10, -4 },
{ 63301, 10, -4 },
{ 57101, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 31951, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 23291, 10, -4 }
},
y {
{ 3655, 10, -3 },
{ 2655, 10, -3 },
{ 2655, 10, -3 },
{ -2345, 10, -3 },
{ -4845, 10, -3 },
{ -2345, 10, -3 },
{ 2655, 10, -3 },
{ 2155, 10, -3 },
{ 2155, 10, -3 },
{ 655, 10, -3 },
{ 1155, 10, -3 },
{ 1155, 10, -3 },
{ -345, 10, -3 },
{ 4155, 10, -3 },
{ 2155, 10, -3 },
{ 2155, 10, -3 },
{ -845, 10, -3 },
{ 5155, 10, -3 },
{ -3345, 10, -3 },
{ -1845, 10, -3 },
{ 2655, 10, -3 },
{ 2655, 10, -3 },
{ -3845, 10, -3 },
{ 845, 10, -3 },
{ 845, 10, -3 },
{ -655, 10, -3 },
{ 35724, 10, -4 },
{ 42627, 10, -4 },
{ 168, 10, -2 },
{ 168, 10, -2 },
{ 168, 10, -2 },
{ 168, 10, -2 },
{ -535, 10, -3 },
{ -39276, 10, -4 },
{ -32373, 10, -4 },
{ 5155, 10, -3 },
{ 5775, 10, -3 },
{ 5155, 10, -3 },
{ 21181, 10, -4 },
{ 2965, 10, -3 },
{ 31919, 10, -4 },
{ 31919, 10, -4 },
{ 2965, 10, -3 },
{ 21181, 10, -4 },
{ -2035, 10, -3 },
{ -32624, 10, -4 },
{ -39527, 10, -4 },
{ -5155, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
10
},
aid2 {
8,
9,
11,
12,
11,
12
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 345, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07A38000000000000000000000000000000000000003000
00000000000000010000001E00100800000C04E19806320682C006008802215210008208002020
000888800E88C80F372284311A823822A5D6159AA98780E01C0E20000108000040004000021000
008000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-(2-hydroxyethyl)-3-(3,4,5-triethoxyphenyl)prop-2-ena
mide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-(2-hydroxyethyl)-3-(3,4,5-triethoxyphenyl)-2-propena
mide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-(2-hydroxyethyl)-3-(3,4,5-triethoxyphe
nyl)prop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-(2-hydroxyethyl)-3-(3,4,5-triethoxyphenyl)prop-2-ena
mide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-(2-hydroxyethyl)-3-(3,4,5-triethoxyphenyl)prop-2-ena
mide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(E)-N-(2-hydroxyethyl)-3-(3,4,5-triethoxyphenyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H25NO5/c1-4-21-14-11-13(7-8-16(20)18-9-10-19)1
2-15(22-5-2)17(14)23-6-3/h7-8,11-12,19H,4-6,9-10H2,1-3H3,(H,18,20)/b8-7+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "RLKQRSDNPLQHCB-BQYQJAHWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 2, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.17327290"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H25NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC(=CC(=C1OCC)OCC)C=CC(=O)NCCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC(=CC(=C1OCC)OCC)/C=C/C(=O)NCCO"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 77, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "323.17327290"
}
},
count {
heavy-atom 23,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}