PC-Compounds ::= {
{
id {
id cid 70388242
},
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,
o,
o,
o,
o,
o,
o,
o,
n,
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
},
charge {
{
aid 7,
value -1
},
{
aid 10,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
9,
9,
9,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
16,
17,
18,
19,
19,
20,
20,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
14,
23,
15,
24,
16,
25,
19,
37,
21,
10,
47,
10,
10,
12,
21,
34,
12,
19,
26,
27,
28,
29,
17,
18,
20,
15,
16,
17,
18,
30,
31,
32,
33,
22,
35,
22,
36,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 20,
ltop 13,
lbottom 35,
right 22,
rtop 36,
rbottom 21,
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
},
conformers {
{
x {
{ 7404, 10, -3 },
{ 5672, 10, -3 },
{ 9136, 10, -3 },
{ 108681, 10, -4 },
{ 7404, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 866, 10, -3 },
{ 9136, 10, -3 },
{ 866, 10, -3 },
{ 100021, 10, -4 },
{ 9136, 10, -3 },
{ 7404, 10, -3 },
{ 7404, 10, -3 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 6538, 10, -3 },
{ 827, 10, -2 },
{ 100021, 10, -4 },
{ 7404, 10, -3 },
{ 827, 10, -2 },
{ 827, 10, -2 },
{ 6538, 10, -3 },
{ 48059, 10, -4 },
{ 100021, 10, -4 },
{ 102141, 10, -4 },
{ 106127, 10, -4 },
{ 8924, 10, -3 },
{ 85255, 10, -4 },
{ 6001, 10, -3 },
{ 8807, 10, -3 },
{ 979, 10, -2 },
{ 93915, 10, -4 },
{ 9673, 10, -3 },
{ 68671, 10, -4 },
{ 8807, 10, -3 },
{ 108681, 10, -4 },
{ 6228, 10, -3 },
{ 6001, 10, -3 },
{ 6848, 10, -3 },
{ 51159, 10, -4 },
{ 4269, 10, -3 },
{ 44959, 10, -4 },
{ 103121, 10, -4 },
{ 10539, 10, -3 },
{ 96921, 10, -4 },
{ 2269, 10, -3 }
},
y {
{ 10369, 10, -4 },
{ 20369, 10, -4 },
{ 20369, 10, -4 },
{ 100369, 10, -4 },
{ 70369, 10, -4 },
{ 60785, 10, -4 },
{ 60785, 10, -4 },
{ 45785, 10, -4 },
{ 70369, 10, -4 },
{ 55785, 10, -4 },
{ 85369, 10, -4 },
{ 80369, 10, -4 },
{ 40369, 10, -4 },
{ 20369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 35369, 10, -4 },
{ 35369, 10, -4 },
{ 95369, 10, -4 },
{ 50369, 10, -4 },
{ 65369, 10, -4 },
{ 55369, 10, -4 },
{ 5369, 10, -4 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 79543, 10, -4 },
{ 86446, 10, -4 },
{ 86195, 10, -4 },
{ 79293, 10, -4 },
{ 38469, 10, -4 },
{ 38469, 10, -4 },
{ 101195, 10, -4 },
{ 94293, 10, -4 },
{ 67269, 10, -4 },
{ 53469, 10, -4 },
{ 52269, 10, -4 },
{ 106569, 10, -4 },
{ 10739, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 30739, 10, -4 },
{ 28469, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 28469, 10, -4 },
{ 30739, 10, -4 },
{ 57685, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
16
},
aid2 {
17,
18,
15,
16,
17,
18
}
}
}
}
}
},
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 { 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 8
},
{
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 3
},
{
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 '00000371E0733C000000000000000000000000000000000000003000
00000000000000010000001E00140800000C04E19806320682C046008902215211008208002020
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;nitric acid"
},
{
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;nitric acid"
},
{
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;nitric acid"
},
{
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;nitric acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "nitric
acid;(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;nitric acid"
},
{
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.HNO3/c1-19-12-9-11(10-13(20-2)15(12)21-
3)5-6-14(18)16-7-4-8-17;2-1(3)4/h5-6,9-10,17H,4,7-8H2,1-3H3,(H,16,18);(H,2,3,4
)/b6-5+;"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QBRLEKWCLSVYOU-IPZCTEOASA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.13761566"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C15H22N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.34"
},
{
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.[N+](=O)(O)[O-]"
},
{
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.[N+](=O)(O)[O-]"
},
{
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 { 143, 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 "358.13761566"
}
},
count {
heavy-atom 25,
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 2,
tautomers -1
}
}
}