PC-Compounds ::= {
{
id {
id cid 70116154
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20
},
aid2 {
14,
19,
15,
20,
11,
5,
8,
11,
6,
7,
21,
22,
23,
24,
25,
26,
27,
10,
28,
10,
12,
13,
29,
17,
14,
30,
16,
31,
15,
16,
32,
18,
33,
34,
35,
36,
37,
38,
39,
40,
41
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 8,
ltop 4,
lbottom 28,
right 10,
rtop 9,
rbottom 29,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 80622, 10, -4 },
{ 86182, 10, -4 },
{ 94651, 10, -4 },
{ 92382, 10, -4 },
{ 86822, 10, -4 },
{ 80622, 10, -4 },
{ 74422, 10, -4 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 85991, 10, -4 },
{ 75252, 10, -4 },
{ 85991, 10, -4 },
{ 57741, 10, -4 },
{ 6001, 10, -3 },
{ 51541, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 }
},
y {
{ 325, 10, -2 },
{ 225, 10, -2 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 225, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ 375, 10, -2 },
{ 175, 10, -2 },
{ -137, 10, -2 },
{ -17869, 10, -4 },
{ -156, 10, -2 },
{ -7131, 10, -4 },
{ 25, 10, -2 },
{ 87, 10, -2 },
{ 25, 10, -2 },
{ -106, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ -37, 10, -2 },
{ 44, 10, -2 },
{ -244, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ 32131, 10, -4 },
{ 406, 10, -2 },
{ 42869, 10, -4 },
{ 22869, 10, -4 },
{ 144, 10, -2 },
{ 12131, 10, -4 }
},
style {
annotation {
crossed,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
9,
12,
13,
14,
15
},
aid2 {
10,
12,
13,
14,
16,
15,
16
}
}
}
}
}
},
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 { 352, 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 3
},
{
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 0
},
{
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 6
},
{
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 '00000371E07A30000000000000000000000000000000000000003000
00000000000000010000001E00000000000C2CC198063206830004008802215650008208002022
000888000E88C80D262284311A80302224C6118AA88780C0100E20000100000040004000020000
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 "N-[2-(3,4-dimethoxyphenyl)vinyl]-N-isopropyl-prop-2-enamide"
},
{
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 "N-[2-(3,4-dimethoxyphenyl)ethenyl]-N-propan-2-yl-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 "N-[2-(3,4-dimethoxyphenyl)ethenyl]-N-propan-
2-ylprop-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 "N-[2-(3,4-dimethoxyphenyl)ethenyl]-N-propan-2-ylprop-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 "N-[2-(3,4-dimethoxyphenyl)ethenyl]-N-propan-2-yl-prop-2-en
amide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[2-(3,4-dimethoxyphenyl)vinyl]-N-isopropyl-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/C16H21NO3/c1-6-16(18)17(12(2)3)10-9-13-7-8-14(19-
4)15(11-13)20-5/h6-12H,1H2,2-5H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GAOPHKFZFPVSJC-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 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 "275.15214353"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H21NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(C=CC1=CC(=C(C=C1)OC)OC)C(=O)C=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)N(C=CC1=CC(=C(C=C1)OC)OC)C(=O)C=C"
},
{
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 { 388, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "275.15214353"
}
},
count {
heavy-atom 20,
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
}
}
}