PC-Compounds ::= {
{
id {
id cid 69109901
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
14,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27
},
aid2 {
17,
28,
7,
10,
30,
8,
10,
9,
17,
33,
28,
45,
46,
8,
11,
12,
11,
13,
15,
29,
13,
31,
32,
16,
17,
18,
21,
22,
20,
24,
19,
34,
23,
28,
23,
35,
25,
36,
26,
37,
38,
39,
40,
41,
27,
42,
27,
43,
44
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 68671, 10, -4 },
{ 3403, 10, -3 },
{ 112774, 10, -4 },
{ 112774, 10, -4 },
{ 77331, 10, -4 },
{ 25369, 10, -4 },
{ 103312, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 11861, 10, -3 },
{ 94651, 10, -4 },
{ 94651, 10, -4 },
{ 85991, 10, -4 },
{ 6001, 10, -3 },
{ 12861, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 13361, 10, -3 },
{ 13361, 10, -3 },
{ 4269, 10, -3 },
{ 68671, 10, -4 },
{ 14361, 10, -3 },
{ 14361, 10, -3 },
{ 14861, 10, -3 },
{ 3403, 10, -3 },
{ 94651, 10, -4 },
{ 1147, 10, -2 },
{ 94651, 10, -4 },
{ 80622, 10, -4 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 13051, 10, -3 },
{ 13051, 10, -3 },
{ 3732, 10, -3 },
{ 71771, 10, -4 },
{ 7404, 10, -3 },
{ 65571, 10, -4 },
{ 14671, 10, -3 },
{ 14671, 10, -3 },
{ 15481, 10, -3 },
{ 2, 10, 0 },
{ 25369, 10, -4 }
},
y {
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 547, 10, -4 },
{ -15547, 10, -4 },
{ 25, 10, -2 },
{ 25, 10, -2 },
{ -25, 10, -2 },
{ -125, 10, -2 },
{ -25, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ 25, 10, -2 },
{ -75, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ -25, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ -1616, 10, -3 },
{ 116, 10, -3 },
{ 125, 10, -2 },
{ 175, 10, -2 },
{ -1616, 10, -3 },
{ 116, 10, -3 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 87, 10, -2 },
{ 6441, 10, -4 },
{ -237, 10, -2 },
{ -156, 10, -2 },
{ 87, 10, -2 },
{ -87, 10, -2 },
{ 237, 10, -2 },
{ -2153, 10, -3 },
{ 653, 10, -3 },
{ 156, 10, -2 },
{ 12131, 10, -4 },
{ 206, 10, -2 },
{ 22869, 10, -4 },
{ -2153, 10, -3 },
{ 653, 10, -3 },
{ -75, 10, -2 },
{ -6, 10, -2 },
{ 87, 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
},
aid1 {
3,
3,
4,
4,
7,
7,
8,
9,
9,
12,
14,
14,
15,
15,
16,
18,
19,
20,
21,
22,
25,
26
},
aid2 {
7,
10,
8,
10,
8,
11,
12,
11,
13,
13,
16,
18,
21,
22,
20,
19,
23,
23,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 577, 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 3
},
{
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 3
},
{
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 4
},
{
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 '00000371E07BB0000000000000000000000000000001600000003060
C000000000005801F400001E00100000000C08819F0033D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A7188BC08EC0008200041000208001040008
200040000000000000'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 "4-methyl-N3-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-dic
arboxamide"
},
{
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 "4-methyl-N3-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-dic
arboxamide"
},
{
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 "4-methyl-3-N-(2-phenyl-3H-benzimidazol-5-yl)
benzene-1,3-dicarboxamide"
},
{
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 "4-methyl-3-N-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-di
carboxamide"
},
{
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 "4-methyl-N3-(2-phenyl-3H-benzimidazol-5-yl)benzene-1,3-dic
arboxamide"
},
{
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 "4-methyl-N'-(2-phenyl-3H-benzimidazol-5-yl)isophthalamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H18N4O2/c1-13-7-8-15(20(23)27)11-17(13)22(28)2
4-16-9-10-18-19(12-16)26-21(25-18)14-5-3-2-4-6-14/h2-12H,1H3,(H2,23,27)(H,24,2
8)(H,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PREWWXZYBXWZCR-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 32, 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 "370.14297583"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H18N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "370.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(=O)N)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=CC=
C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)C(=O)N)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC=CC=
C4"
},
{
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 { 101, 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 "370.14297583"
}
},
count {
heavy-atom 28,
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
}
}
}