PC-Compounds ::= {
{
id {
id cid 70388243
},
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
},
element {
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
12,
13,
14,
15,
15,
16,
16,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21
},
aid2 {
10,
19,
11,
20,
12,
21,
15,
33,
17,
8,
17,
30,
8,
15,
22,
23,
24,
25,
13,
14,
16,
11,
12,
13,
14,
26,
27,
28,
29,
18,
31,
18,
32,
34,
35,
36,
37,
38,
39,
40,
41,
42
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 9,
lbottom 31,
right 18,
rtop 32,
rbottom 17,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 6001, 10, -3 },
{ 80622, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 }
},
y {
{ -456, 10, -2 },
{ -356, 10, -2 },
{ -356, 10, -2 },
{ 444, 10, -2 },
{ 144, 10, -2 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ 244, 10, -2 },
{ -156, 10, -2 },
{ -356, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ -206, 10, -2 },
{ -206, 10, -2 },
{ 394, 10, -2 },
{ -56, 10, -2 },
{ 94, 10, -2 },
{ -6, 10, -2 },
{ -506, 10, -2 },
{ -306, 10, -2 },
{ -306, 10, -2 },
{ 23574, 10, -4 },
{ 30477, 10, -4 },
{ 30226, 10, -4 },
{ 23323, 10, -4 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ 45226, 10, -4 },
{ 38323, 10, -4 },
{ 113, 10, -2 },
{ -25, 10, -2 },
{ -37, 10, -2 },
{ 506, 10, -2 },
{ -45231, 10, -4 },
{ -537, 10, -2 },
{ -55969, 10, -4 },
{ -25231, 10, -4 },
{ -275, 10, -2 },
{ -35969, 10, -4 },
{ -35969, 10, -4 },
{ -275, 10, -2 },
{ -25231, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
11,
12
},
aid2 {
13,
14,
11,
12,
13,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 32, 10, 1 }
},
{
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 8
},
{
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 '00000371E07238000000000000000000000000000000000000003000
00000000000000010000001E00100800000C04E19806320682C006008802215210008208002020
000888800E88C80D372284311A84702227D6158AA98780E01C0E20000108000040004000021000
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-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-e
namide"
},
{
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-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)-2-prope
namide"
},
{
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-(3-hydroxypropyl)-3-(3,4,5-trimethoxyp
henyl)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-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-e
namide"
},
{
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-(3-oxidanylpropyl)-3-(3,4,5-trimethoxyphenyl)prop-2-
enamide"
},
{
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-(3-hydroxypropyl)-3-(3,4,5-trimethoxyphenyl)acrylami
de"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C15H21NO5/c1-19-12-9-11(10-13(20-2)15(12)21-3)5-6
-14(18)16-7-4-8-17/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,16,18)/b6-5+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "AXWMOTBVNDIPKE-AATRIKPKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 12, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.14197277"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H21NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "295.33"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=CC(=C1OC)OC)C=CC(=O)NCCCO"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=CC(=CC(=C1OC)OC)/C=C/C(=O)NCCCO"
},
{
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 "295.14197277"
}
},
count {
heavy-atom 21,
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
}
}
}