PC-Compounds ::= {
{
id {
id cid 60598892
},
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,
56,
57
},
element {
f,
f,
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,
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,
3,
4,
4,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
21,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
31,
31,
31
},
aid2 {
22,
30,
15,
26,
16,
27,
13,
24,
31,
9,
11,
13,
10,
18,
19,
10,
32,
33,
34,
35,
12,
36,
37,
22,
23,
17,
20,
21,
25,
16,
20,
24,
21,
38,
39,
40,
41,
42,
43,
44,
45,
46,
28,
29,
47,
25,
48,
27,
49,
50,
51,
52,
30,
53,
30,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 17,
ltop 13,
lbottom 38,
right 21,
rtop 46,
rbottom 14,
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,
56,
57
},
conformers {
{
x {
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 124202, 10, -4 },
{ 124202, 10, -4 },
{ 71962, 10, -4 },
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 133263, 10, -4 },
{ 133263, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 57196, 10, -4 },
{ 61181, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 80622, 10, -4 },
{ 60201, 10, -4 },
{ 57932, 10, -4 },
{ 66401, 10, -4 },
{ 77522, 10, -4 },
{ 85991, 10, -4 },
{ 83722, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 5135, 10, -3 },
{ 92573, 10, -4 },
{ 139371, 10, -4 },
{ 135353, 10, -4 },
{ 135353, 10, -4 },
{ 139371, 10, -4 },
{ 23291, 10, -4 },
{ 3732, 10, -3 },
{ 94842, 10, -4 },
{ 92573, 10, -4 },
{ 101042, 10, -4 }
},
y {
{ 225, 10, -2 },
{ -75, 10, -2 },
{ 12847, 10, -4 },
{ -7847, 10, -4 },
{ 225, 10, -2 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -225, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 7708, 10, -4 },
{ -2708, 10, -4 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ -1423, 10, -4 },
{ -8326, 10, -4 },
{ -8577, 10, -4 },
{ -1674, 10, -4 },
{ 1725, 10, -3 },
{ 1725, 10, -3 },
{ 13, 10, -2 },
{ -17131, 10, -4 },
{ -256, 10, -2 },
{ -27869, 10, -4 },
{ -27869, 10, -4 },
{ -256, 10, -2 },
{ -17131, 10, -4 },
{ 187, 10, -2 },
{ 187, 10, -2 },
{ -56, 10, -2 },
{ -56, 10, -2 },
{ 6647, 10, -4 },
{ 13545, 10, -4 },
{ -8545, 10, -4 },
{ -1647, 10, -4 },
{ 106, 10, -2 },
{ -137, 10, -2 },
{ -17131, 10, -4 },
{ -256, 10, -2 },
{ -27869, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
12,
14,
14,
15,
15,
16,
22,
23,
24,
28,
29
},
aid2 {
22,
23,
20,
25,
16,
20,
24,
28,
29,
25,
30,
30
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 606, 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 7
},
{
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 '00000371E07B39800000000000000000000000000000000000003460
80000000000000914000001F00000000000C04E1980E3206830004008802215210008208002020
000888000E8CC80D672284B11B96382AE5C6158AA98790E01C0E20000108000040004000021000
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]-N-[2-(dimethylamino)eth
yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)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]-N-[2-(dimethylamino)eth
yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-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]-N-
[2-(dimethylamino)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)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]-N-[2-(dimethylamino)eth
yl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)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]-N-[2-(dimethylami
no)ethyl]-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)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)-N-[2-(dimethylamino)ethyl]-3-(5
-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)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/C23H26F2N2O4/c1-26(2)8-9-27(15-17-5-6-18(24)14-19
(17)25)22(28)7-4-16-12-20(29-3)23-21(13-16)30-10-11-31-23/h4-7,12-14H,8-11,15H
2,1-3H3/b7-4+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XGCIQNOLKVTHOI-QPJJXVBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 32, 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 "432.18606364"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H26F2N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "432.5"
},
{
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=CC3=C(C(=C2)OC)OCCO3"
},
{
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=CC3=C(C(=C2)OC)OC
CO3"
},
{
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 { 512, 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 "432.18606364"
}
},
count {
heavy-atom 31,
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
}
}
}