PC-Compounds ::= {
{
id {
id cid 65558
},
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
},
element {
cl,
o,
o,
n,
n,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
27,
28,
28,
28,
29,
29,
29,
32,
33,
33,
34,
35
},
aid2 {
32,
30,
31,
10,
12,
44,
11,
13,
45,
12,
14,
13,
15,
22,
30,
54,
23,
31,
55,
14,
36,
37,
15,
38,
39,
16,
17,
40,
41,
42,
43,
18,
19,
20,
21,
24,
46,
25,
47,
26,
48,
27,
49,
24,
25,
26,
27,
50,
51,
52,
53,
30,
32,
33,
31,
34,
35,
34,
35,
56,
57,
58
},
order {
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 37891, 10, -4 },
{ 54071, 10, -4 },
{ 54071, 10, -4 },
{ 37891, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 40981, 10, -4 },
{ 50981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 50981, 10, -4 },
{ 40981, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 41629, 10, -4 },
{ 34916, 10, -4 },
{ 50333, 10, -4 },
{ 57045, 10, -4 },
{ 57045, 10, -4 },
{ 50333, 10, -4 },
{ 34916, 10, -4 },
{ 41629, 10, -4 },
{ 31994, 10, -4 },
{ 59967, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 23291, 10, -4 },
{ 5135, 10, -3 }
},
y {
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 70878, 10, -4 },
{ -70878, 10, -4 },
{ 70878, 10, -4 },
{ -70878, 10, -4 },
{ 25, 10, -1 },
{ -25, 10, -1 },
{ 80388, 10, -4 },
{ -80388, 10, -4 },
{ 65, 10, -1 },
{ -65, 10, -1 },
{ 80388, 10, -4 },
{ -80388, 10, -4 },
{ 55, 10, -1 },
{ -55, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 35, 10, -1 },
{ -35, 10, -1 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 86554, 10, -4 },
{ 81678, 10, -4 },
{ -86554, 10, -4 },
{ -81678, 10, -4 },
{ 81678, 10, -4 },
{ 86554, 10, -4 },
{ -81678, 10, -4 },
{ -86554, 10, -4 },
{ 68962, 10, -4 },
{ -68962, 10, -4 },
{ 531, 10, -2 },
{ 531, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ 369, 10, -2 },
{ 369, 10, -2 },
{ -369, 10, -2 },
{ -369, 10, -2 },
{ 219, 10, -2 },
{ -219, 10, -2 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -81, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
18,
19,
20,
21,
22,
22,
23,
23,
28,
28,
29,
29,
32,
33
},
aid2 {
18,
19,
20,
21,
24,
25,
26,
27,
24,
25,
26,
27,
32,
33,
34,
35,
34,
35
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 832, 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 "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 4
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 6
},
{
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 "2021.10.14"
},
value binary '00000371E07BB0000400000000000000000000000001020000003060
C0000000000000015000001E02100000000C0AC1982431C082C00000A802277274008200012507
000988812866D80860B2C19F91942108609400C8CD871888008E48000020000100009000004000
020000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]
terephthalamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-chloro-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]
benzene-1,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-chloro-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phenyl]benzene-1,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-chloro-1-N,4-N-bis[4-(4,5-dihydro-1H-imidazol-2-yl)pheny
l]benzene-1,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-chloranyl-N1,N4-bis[4-(4,5-dihydro-1H-imidazol-2-yl)phen
yl]benzene-1,4-dicarboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "2-chloro-N,N
'-bis[4-(2-imidazolin-2-yl)phenyl]terephthalamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H23ClN6O2/c27-22-15-18(25(34)32-19-6-1-16(2-7-
19)23-28-11-12-29-23)5-10-21(22)26(35)33-20-8-3-17(4-9-20)24-30-13-14-31-24/h1
-10,15H,11-14H2,(H,28,29)(H,30,31)(H,32,34)(H,33,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UJQGBYRKCZQJJS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 21, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "486.1571017"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H23ClN6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "487.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C
=C4)C5=NCCN5)Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CN=C(N1)C2=CC=C(C=C2)NC(=O)C3=CC(=C(C=C3)C(=O)NC4=CC=C(C
=C4)C5=NCCN5)Cl"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 107, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "486.1571017"
}
},
count {
heavy-atom 35,
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
}
}
}