PC-Compounds ::= {
{
id {
id cid 14718004
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36,
36,
37,
38
},
aid2 {
9,
10,
17,
18,
13,
17,
47,
14,
18,
48,
8,
9,
39,
40,
10,
41,
42,
11,
12,
17,
43,
44,
18,
45,
46,
15,
21,
16,
22,
19,
23,
20,
24,
29,
31,
30,
32,
25,
49,
26,
50,
27,
51,
28,
52,
27,
53,
28,
54,
55,
56,
33,
57,
34,
58,
35,
59,
36,
60,
37,
61,
38,
62,
37,
63,
38,
64,
65,
66
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
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 {
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 63301, 10, -4 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 54641, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 3732, 10, -3 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 149904, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 2, 10, 0 },
{ 149904, 10, -4 },
{ 2, 10, 0 },
{ 149904, 10, -4 },
{ 3732, 10, -3 },
{ 132583, 10, -4 },
{ 2, 10, 0 },
{ 149904, 10, -4 },
{ 3732, 10, -3 },
{ 132583, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 76636, 10, -4 },
{ 84607, 10, -4 },
{ 93267, 10, -4 },
{ 85297, 10, -4 },
{ 59316, 10, -4 },
{ 67287, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 4269, 10, -3 },
{ 127214, 10, -4 },
{ 14631, 10, -4 },
{ 155273, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 },
{ 14631, 10, -4 },
{ 155273, 10, -4 },
{ 14631, 10, -4 },
{ 155273, 10, -4 },
{ 4269, 10, -3 },
{ 127214, 10, -4 },
{ 14631, 10, -4 },
{ 155273, 10, -4 },
{ 4269, 10, -3 },
{ 127214, 10, -4 },
{ 2866, 10, -3 },
{ 141244, 10, -4 }
},
y {
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ 125, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -125, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -175, 10, -2 },
{ 175, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -275, 10, -2 },
{ 275, 10, -2 },
{ -325, 10, -2 },
{ 325, 10, -2 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -7249, 10, -4 },
{ -7249, 10, -4 },
{ 7249, 10, -4 },
{ 7249, 10, -4 },
{ -87, 10, -2 },
{ 87, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ -6, 10, -2 },
{ 6, 10, -2 },
{ 237, 10, -2 },
{ -237, 10, -2 },
{ 156, 10, -2 },
{ -156, 10, -2 },
{ -144, 10, -2 },
{ 144, 10, -2 },
{ -144, 10, -2 },
{ 144, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ -306, 10, -2 },
{ 306, 10, -2 },
{ -387, 10, -2 },
{ 387, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
13,
14,
14,
15,
16,
19,
19,
20,
20,
21,
22,
23,
24,
25,
26,
29,
30,
31,
32,
33,
34,
35,
36
},
aid2 {
15,
21,
16,
22,
23,
24,
29,
31,
30,
32,
25,
26,
27,
28,
27,
28,
33,
34,
35,
36,
37,
38,
37,
38
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.07.16"
},
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 { 733, 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 4
},
{
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 2
},
{
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 11
},
{
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 '00000371E07F38000000000000000000000000000000000000003060
C1800000000000015400001E00100000000C0C81980030C082C000008802A55250008200002102
0008880100648808203AC89191842008609400C8C8071988C08E80000000000200000000000000
040000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,6-dioxo-N,N'-bis(2-phenylphenyl)octanediamide"
},
{
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 "3,6-dioxo-N,N'-bis(2-phenylphenyl)octanediamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,6-dioxo-N,N'-bis(2-phenylphenyl)octan
ediamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,6-dioxo-N,N'-bis(2-phenylphenyl)octanediamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,6-bis(oxidanylidene)-N,N
'-bis(2-phenylphenyl)octanediamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "3,6-diketo-N,N'-bis(2-phenylphenyl)suberamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C32H28N2O4/c35-25(21-31(37)33-29-17-9-7-15-27(29)
23-11-3-1-4-12-23)19-20-26(36)22-32(38)34-30-18-10-8-16-28(30)24-13-5-2-6-14-2
4/h1-18H,19-22H2,(H,33,37)(H,34,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "OBXFVVFZDLHXJK-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 59, 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 "504.20490738"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C32H28N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "504.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)CC(=O)CCC(=O)CC(=O)NC3=CC=CC
=C3C4=CC=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1=CC=C(C=C1)C2=CC=CC=C2NC(=O)CC(=O)CCC(=O)CC(=O)NC3=CC=CC
=C3C4=CC=CC=C4"
},
{
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 { 923, 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 "504.20490738"
}
},
count {
heavy-atom 38,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}