PC-Compounds ::= {
{
id {
id cid 60452427
},
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,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
element {
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,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
28,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
21,
27,
30,
28,
31,
29,
32,
9,
11,
12,
20,
21,
53,
8,
9,
13,
33,
10,
34,
35,
36,
37,
11,
38,
39,
40,
41,
14,
42,
43,
44,
45,
46,
15,
16,
17,
47,
18,
48,
19,
49,
19,
50,
20,
51,
52,
22,
24,
54,
24,
25,
26,
55,
28,
56,
27,
57,
29,
29,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 13,
below 33,
parity any,
type tetrahedral
},
planar {
left 22,
ltop 21,
lbottom 54,
right 24,
rtop 55,
rbottom 23,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 111972, 10, -4 },
{ 101928, 10, -4 },
{ 93957, 10, -4 },
{ 108723, 10, -4 },
{ 112708, 10, -4 },
{ 87162, 10, -4 },
{ 83176, 10, -4 },
{ 83176, 10, -4 },
{ 87162, 10, -4 },
{ 100063, 10, -4 },
{ 104048, 10, -4 },
{ 118363, 10, -4 },
{ 120632, 10, -4 },
{ 112163, 10, -4 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 66592, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 68671, 10, -4 },
{ 6001, 10, -3 },
{ 40611, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 75062, 10, -4 },
{ 77331, 10, -4 },
{ 68862, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 }
},
y {
{ 25, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -575, 10, -2 },
{ 425, 10, -2 },
{ 25, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ 475, 10, -2 },
{ 575, 10, -2 },
{ 475, 10, -2 },
{ 325, 10, -2 },
{ 625, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ -425, 10, -2 },
{ -425, 10, -2 },
{ -625, 10, -2 },
{ 544, 10, -2 },
{ 6725, 10, -3 },
{ 6725, 10, -3 },
{ 41674, 10, -4 },
{ 48577, 10, -4 },
{ 63326, 10, -4 },
{ 56423, 10, -4 },
{ 48577, 10, -4 },
{ 41674, 10, -4 },
{ 26674, 10, -4 },
{ 33577, 10, -4 },
{ 57131, 10, -4 },
{ 656, 10, -2 },
{ 67869, 10, -4 },
{ 144, 10, -2 },
{ 387, 10, -2 },
{ 63, 10, -2 },
{ 306, 10, -2 },
{ 18326, 10, -4 },
{ 11423, 10, -4 },
{ -6, 10, -2 },
{ -156, 10, -2 },
{ -144, 10, -2 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ -47869, 10, -4 },
{ -394, 10, -2 },
{ -37131, 10, -4 },
{ -37131, 10, -4 },
{ -394, 10, -2 },
{ -47869, 10, -4 },
{ -57131, 10, -4 },
{ -656, 10, -2 },
{ -67869, 10, -4 }
},
style {
annotation {
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
14,
14,
15,
16,
17,
18,
23,
23,
25,
26,
27,
28
},
aid2 {
13,
15,
16,
17,
18,
19,
19,
25,
26,
28,
27,
29,
29
}
}
}
}
}
},
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 { 576, 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 5
},
{
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 9
},
{
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 '00000371F07B38000000000000000000000000000000000000003C60
80000000000000014000001E00100000000D04C19806320683C004008802215210008208002020
000888800E8CC80D272284B11B84302A65D6158AA98790E01C0E6000010800004000C000021000
008000000000000000'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 "(E)-N-[[4-[(3-methyl-1-piperidyl)methyl]phenyl]methyl]-3-(
3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
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 "(E)-N-[[4-[(3-methyl-1-piperidinyl)methyl]phenyl]methyl]-3
-(3,4,5-trimethoxyphenyl)-2-propenamide"
},
{
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 "(E)-N-[[4-[(3-methylpiperidin-1-yl)methyl]ph
enyl]methyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
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 "(E)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3
-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
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 "(E)-N-[[4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]-3
-(3,4,5-trimethoxyphenyl)prop-2-enamide"
},
{
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 "(E)-N-[4-[(3-methylpiperidino)methyl]benzyl]-3-(3,4,5-trim
ethoxyphenyl)acrylamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H34N2O4/c1-19-6-5-13-28(17-19)18-21-9-7-20(8-1
0-21)16-27-25(29)12-11-22-14-23(30-2)26(32-4)24(15-22)31-3/h7-12,14-15,19H,5-6
,13,16-18H2,1-4H3,(H,27,29)/b12-11+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OHAGOVJIALWTGU-VAWYXSNFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 42, 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 "438.25185757"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H34N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "438.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)C=CC3=CC(=C(C(=C3)OC)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1CCCN(C1)CC2=CC=C(C=C2)CNC(=O)/C=C/C3=CC(=C(C(=C3)OC)OC)
OC"
},
{
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 { 6, 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 "438.25185757"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}