PC-Compounds ::= {
{
id {
id cid 5517961
},
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 {
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
5,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
16,
16,
17,
17,
18,
18,
19,
21,
21,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
30,
30,
30,
31,
31,
31,
32,
33,
33,
33
},
aid2 {
19,
30,
14,
22,
31,
15,
20,
32,
11,
14,
15,
15,
20,
40,
23,
24,
43,
27,
32,
54,
12,
34,
35,
13,
36,
37,
17,
18,
16,
20,
23,
19,
38,
21,
39,
22,
22,
41,
42,
25,
26,
28,
44,
29,
45,
28,
29,
46,
47,
48,
49,
50,
51,
52,
53,
33,
55,
56,
57
},
order {
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 16,
ltop 14,
lbottom 20,
right 23,
rtop 42,
rbottom 9,
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 {
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 74516, 10, -4 },
{ 78501, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 75252, 10, -4 },
{ 103312, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 57932, 10, -4 },
{ 68671, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 94842, 10, -4 },
{ 103312, 10, -4 },
{ 101042, 10, -4 },
{ 23291, 10, -4 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ -475, 10, -2 },
{ -25, 10, -2 },
{ -575, 10, -2 },
{ -25, 10, -2 },
{ 275, 10, -2 },
{ 625, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 475, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ -425, 10, -2 },
{ -475, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 475, 10, -2 },
{ -575, 10, -2 },
{ -625, 10, -2 },
{ 575, 10, -2 },
{ 625, 10, -2 },
{ -11423, 10, -4 },
{ -18326, 10, -4 },
{ -18577, 10, -4 },
{ -11674, 10, -4 },
{ -294, 10, -2 },
{ -294, 10, -2 },
{ 156, 10, -2 },
{ -456, 10, -2 },
{ 144, 10, -2 },
{ 306, 10, -2 },
{ 213, 10, -2 },
{ 456, 10, -2 },
{ 294, 10, -2 },
{ 537, 10, -2 },
{ -575, 10, -2 },
{ -637, 10, -2 },
{ -575, 10, -2 },
{ -67869, 10, -4 },
{ -656, 10, -2 },
{ -57131, 10, -4 },
{ 444, 10, -2 },
{ 67869, 10, -4 },
{ 656, 10, -2 },
{ 57131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
17,
18,
19,
21,
24,
24,
25,
26,
27,
27
},
aid2 {
17,
18,
19,
21,
22,
22,
25,
26,
28,
29,
28,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 777, 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 3
},
{
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 '00000371E07BB8000000000000000000000000000000000000003C60
80000000000000014000001E00100000000C0CC1980633C683C004008802255650008208002122
000888810EECC88D262ACCF19B84302A6CD733CAE8C790D0B20E20008100000040004001020000
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 "N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-
hexahydropyrimidin-5-ylidene]methyl]amino]phenyl]acetamide"
},
{
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 "N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-
1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]
-2,4,6-trioxo-1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-trioxo-
1,3-diazinan-5-ylidene]methyl]amino]phenyl]acetamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[(E)-[1-[2-(3,4-dimethoxyphenyl)ethyl]-2,4,6-tris(ox
idanylidene)-1,3-diazinan-5-ylidene]methyl]amino]phenyl]ethanamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-[4-[[(E)-(1-homoveratryl-2,4,6-triketo-hexahydropyrimidi
n-5-ylidene)methyl]amino]phenyl]acetamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H24N4O6/c1-14(28)25-17-7-5-16(6-8-17)24-13-18-
21(29)26-23(31)27(22(18)30)11-10-15-4-9-19(32-2)20(12-15)33-3/h4-9,12-13,24H,1
0-11H2,1-3H3,(H,25,28)(H,26,29,31)/b18-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YIYRLFJOQLGDMQ-QGOAFFKASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 19, 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 "452.16958450"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H24N4O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "452.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=CC=C(C=C1)NC=C2C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C=C3
)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)NC1=CC=C(C=C1)N/C=C/2\C(=O)NC(=O)N(C2=O)CCC3=CC(=C(C
=C3)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 { 126, 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 "452.16958450"
}
},
count {
heavy-atom 33,
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
}
}
}