PC-Compounds ::= {
{
id {
id cid 68051907
},
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
},
element {
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,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25
},
aid2 {
10,
6,
10,
32,
14,
16,
5,
7,
26,
27,
6,
9,
28,
29,
12,
30,
31,
10,
11,
33,
34,
15,
35,
13,
16,
19,
36,
17,
37,
17,
18,
38,
39,
40,
41,
42,
20,
21,
22,
43,
23,
44,
24,
45,
46,
47,
48,
25,
49,
25,
50,
51
},
order {
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 5,
ltop 4,
lbottom 6,
right 9,
rtop 15,
rbottom 35,
parity same,
type planar
},
planar {
left 12,
ltop 7,
lbottom 36,
right 19,
rtop 43,
rbottom 22,
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
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 71962, 10, -4 },
{ 115263, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 115263, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 123923, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 123923, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 104482, 10, -4 },
{ 100497, 10, -4 },
{ 93957, 10, -4 },
{ 101928, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 89282, 10, -4 },
{ 75947, 10, -4 },
{ 67976, 10, -4 },
{ 115263, 10, -4 },
{ 109893, 10, -4 },
{ 54641, 10, -4 },
{ 127023, 10, -4 },
{ 129292, 10, -4 },
{ 120823, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 129292, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 130123, 10, -4 },
{ 123923, 10, -4 },
{ 117723, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ 225, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -225, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ 375, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ -325, 10, -2 },
{ 13326, 10, -4 },
{ 6423, 10, -4 },
{ -1225, 10, -3 },
{ -1225, 10, -3 },
{ 6674, 10, -4 },
{ 13577, 10, -4 },
{ 37, 10, -2 },
{ 2249, 10, -4 },
{ 2249, 10, -4 },
{ -137, 10, -2 },
{ 256, 10, -2 },
{ 37, 10, -2 },
{ -7869, 10, -4 },
{ 6, 10, -2 },
{ 2869, 10, -4 },
{ -206, 10, -2 },
{ -44, 10, -2 },
{ 244, 10, -2 },
{ -356, 10, -2 },
{ -113, 10, -2 },
{ 375, 10, -2 },
{ 437, 10, -2 },
{ 375, 10, -2 },
{ -437, 10, -2 },
{ -194, 10, -2 },
{ -356, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
11,
11,
13,
14,
18,
18,
20,
21,
23,
24
},
aid2 {
14,
16,
13,
16,
17,
17,
20,
21,
23,
24,
25,
25
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 449, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 8
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value binary '00000371E07B20000000000000000000000000000000000000003C40
0000000000000001C000001E00100000000C08C19E043E8092C81000A803357754008280203102
2008D8A13864980820F2C09591842008609600C8C8071C88C08E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridyl)a
cetamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridinyl
)acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E,2E)-2-ethylidenehept-5-enyl]-2-
(6-phenylpyridin-3-yl)acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenylpyridin-3-yl
)acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenylpyridin-3-yl
)ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-[(E,2E)-2-ethylidenehept-5-enyl]-2-(6-phenyl-3-pyridyl)a
cetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H26N2O/c1-3-5-7-10-18(4-2)16-24-22(25)15-19-13
-14-21(23-17-19)20-11-8-6-9-12-20/h3-6,8-9,11-14,17H,7,10,15-16H2,1-2H3,(H,24,
25)/b5-3+,18-4+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "CMSHJKVHIXOJAC-QAABFAOLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "334.204513457"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H26N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=CCCC(=CC)CNC(=O)CC1=CN=C(C=C1)C2=CC=CC=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/CC/C(=C\C)/CNC(=O)CC1=CN=C(C=C1)C2=CC=CC=C2"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "334.204513457"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}