PC-Compounds ::= {
{
id {
id cid 69157661
},
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,
49,
50,
51,
52,
53,
54
},
element {
o,
o,
o,
o,
o,
n,
n,
c,
c,
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,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
26
},
aid2 {
11,
12,
13,
14,
15,
22,
16,
23,
24,
8,
9,
10,
24,
25,
26,
11,
27,
28,
12,
29,
30,
13,
31,
32,
33,
34,
35,
36,
37,
38,
15,
16,
18,
19,
18,
19,
20,
39,
40,
21,
41,
24,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
order {
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,
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
}
},
stereo {
planar {
left 20,
ltop 17,
lbottom 41,
right 21,
rtop 24,
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,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 68862, 10, -4 },
{ 77331, 10, -4 },
{ 75062, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 475, 10, -2 },
{ 175, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -425, 10, -2 },
{ 375, 10, -2 },
{ -425, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 525, 10, -2 },
{ 375, 10, -2 },
{ 225, 10, -2 },
{ 75, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -125, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -375, 10, -2 },
{ -525, 10, -2 },
{ -375, 10, -2 },
{ 53326, 10, -4 },
{ 46423, 10, -4 },
{ 2775, 10, -3 },
{ 2775, 10, -3 },
{ 38326, 10, -4 },
{ 31423, 10, -4 },
{ 5725, 10, -3 },
{ 5725, 10, -3 },
{ 31674, 10, -4 },
{ 38577, 10, -4 },
{ 16674, 10, -4 },
{ 23577, 10, -4 },
{ -106, 10, -2 },
{ -106, 10, -2 },
{ -256, 10, -2 },
{ -244, 10, -2 },
{ -2869, 10, -4 },
{ -6, 10, -2 },
{ 7869, 10, -4 },
{ 7869, 10, -4 },
{ -6, 10, -2 },
{ -2869, 10, -4 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 },
{ -32131, 10, -4 },
{ -344, 10, -2 },
{ -42869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
crossed
},
aid1 {
14,
14,
15,
16,
17,
17,
20
},
aid2 {
15,
16,
18,
19,
18,
19,
21
}
}
}
}
}
},
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 { 437, 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 6
},
{
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 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 '00000371E07B38000000000000000000000000000000000000003C40
00000000000000010000001E00000000000C04E198063206830004008802215210008208002020
000888000E88C80F272284311A833822A5C2159AA98780E01C0E20000108000040004000021000
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 "3-[3,5-dimethoxy-4-(2-morpholinoethoxy)phenyl]-N,N-dimethy
l-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 "3-[3,5-dimethoxy-4-[2-(4-morpholinyl)ethoxy]phenyl]-N,N-di
methyl-2-propenamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-N,N-dimethylprop-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 "3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-N,N-dim
ethylprop-2-enamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3-[3,5-dimethoxy-4-(2-morpholin-4-ylethoxy)phenyl]-N,N-dim
ethyl-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 "3-[3,5-dimethoxy-4-(2-morpholinoethoxy)phenyl]-N,N-dimethy
l-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/C19H28N2O5/c1-20(2)18(22)6-5-15-13-16(23-3)19(17(
14-15)24-4)26-12-9-21-7-10-25-11-8-21/h5-6,13-14H,7-12H2,1-4H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "SWCPTLUIGDBGPN-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 { 14, 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 "364.19982200"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H28N2O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "364.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OCCN2CCOCC2)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C(=O)C=CC1=CC(=C(C(=C1)OC)OCCN2CCOCC2)OC"
},
{
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 { 605, 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 "364.19982200"
}
},
count {
heavy-atom 26,
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
}
}
}