PC-Compounds ::= {
{
id {
id cid 60598843
},
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,
55
},
element {
f,
f,
o,
o,
o,
n,
n,
c,
c,
c,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
23,
24,
24,
25,
26,
27,
28,
28,
28,
29,
29,
29
},
aid2 {
15,
22,
12,
25,
28,
26,
29,
8,
10,
12,
9,
13,
14,
9,
30,
31,
32,
33,
11,
34,
35,
15,
16,
17,
36,
37,
38,
39,
40,
41,
18,
19,
42,
20,
43,
22,
44,
22,
45,
21,
46,
23,
24,
25,
47,
27,
48,
26,
27,
49,
50,
51,
52,
53,
54,
55
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 12,
lbottom 43,
right 20,
rtop 46,
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,
48,
49,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 74422, 10, -4 },
{ 80622, 10, -4 },
{ 86822, 10, -4 },
{ 92382, 10, -4 },
{ 94651, 10, -4 },
{ 86182, 10, -4 },
{ 66592, 10, -4 },
{ 6001, 10, -3 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 51541, 10, -4 },
{ 6001, 10, -3 },
{ 57741, 10, -4 }
},
y {
{ 175, 10, -2 },
{ 475, 10, -2 },
{ 175, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 25, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ -325, 10, -2 },
{ -275, 10, -2 },
{ -275, 10, -2 },
{ -475, 10, -2 },
{ 11423, 10, -4 },
{ 18326, 10, -4 },
{ 3577, 10, -4 },
{ -3326, 10, -4 },
{ 33326, 10, -4 },
{ 26423, 10, -4 },
{ -125, 10, -2 },
{ -187, 10, -2 },
{ -125, 10, -2 },
{ -2869, 10, -4 },
{ 56, 10, -2 },
{ 7869, 10, -4 },
{ 456, 10, -2 },
{ -6, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ -22131, 10, -4 },
{ -244, 10, -2 },
{ -32869, 10, -4 },
{ -52869, 10, -4 },
{ -506, 10, -2 },
{ -42131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
15,
16,
18,
19,
21,
21,
23,
24,
25,
26
},
aid2 {
15,
16,
18,
19,
22,
22,
23,
24,
25,
27,
26,
27
}
}
}
}
}
},
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 { 532, 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 9
},
{
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 '00000371E07B31800000000000000000000000000000000000003060
00000000000000014000001F00000000000C04C1980E3206830004008802215210008208002020
000888000E8CC80D662284B11B94302A64C6118AA98790C0100E20000100000040004000020000
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-[(2,4-difluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)
-N-[2-(dimethylamino)ethyl]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 "(E)-N-[(2,4-difluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)
-N-[2-(dimethylamino)ethyl]-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 "(E)-N-[(2,4-difluorophenyl)methyl]-3-(3,4-di
methoxyphenyl)-N-[2-(dimethylamino)ethyl]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-[(2,4-difluorophenyl)methyl]-3-(3,4-dimethoxyphenyl)
-N-[2-(dimethylamino)ethyl]prop-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 "(E)-N-[[2,4-bis(fluoranyl)phenyl]methyl]-3-(3,4-dimethoxyp
henyl)-N-[2-(dimethylamino)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 "(E)-N-(2,4-difluorobenzyl)-3-(3,4-dimethoxyphenyl)-N-[2-(d
imethylamino)ethyl]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/C22H26F2N2O3/c1-25(2)11-12-26(15-17-7-8-18(23)14-
19(17)24)22(27)10-6-16-5-9-20(28-3)21(13-16)29-4/h5-10,13-14H,11-12,15H2,1-4H3
/b10-6+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YHQSSRWHQHEWOA-UXBLZVDNSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 35, 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 "404.19114902"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H26F2N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "404.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)CCN(CC1=C(C=C(C=C1)F)F)C(=O)C=CC2=CC(=C(C=C2)OC)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)CCN(CC1=C(C=C(C=C1)F)F)C(=O)/C=C/C2=CC(=C(C=C2)OC)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 { 42, 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 "404.19114902"
}
},
count {
heavy-atom 29,
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
}
}
}