PC-Compounds ::= {
{
id {
id cid 493038
},
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
},
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
10,
10,
11,
11,
12,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32,
32,
33
},
aid2 {
20,
22,
7,
9,
34,
8,
9,
12,
20,
42,
17,
22,
43,
8,
11,
13,
10,
15,
16,
12,
35,
14,
14,
36,
37,
18,
38,
19,
39,
18,
19,
40,
41,
21,
24,
25,
23,
26,
27,
28,
44,
29,
45,
31,
46,
32,
47,
30,
48,
30,
49,
50,
33,
51,
33,
52,
53
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
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,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 13592, 10, -3 },
{ 90084, 10, -4 },
{ 90084, 10, -4 },
{ 54641, 10, -4 },
{ 13592, 10, -3 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 9592, 10, -3 },
{ 10592, 10, -3 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 11092, 10, -3 },
{ 11092, 10, -3 },
{ 12592, 10, -3 },
{ 12092, 10, -3 },
{ 12092, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 14092, 10, -3 },
{ 15092, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 15592, 10, -3 },
{ 15592, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 16592, 10, -3 },
{ 16592, 10, -3 },
{ 17092, 10, -3 },
{ 9201, 10, -3 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 10782, 10, -3 },
{ 10782, 10, -3 },
{ 12402, 10, -3 },
{ 12402, 10, -3 },
{ 54641, 10, -4 },
{ 13902, 10, -3 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 15282, 10, -3 },
{ 15282, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 16902, 10, -3 },
{ 16902, 10, -3 },
{ 17712, 10, -3 }
},
y {
{ -884, 10, -3 },
{ -2116, 10, -3 },
{ 4208, 10, -4 },
{ -11887, 10, -4 },
{ 616, 10, -3 },
{ -384, 10, -3 },
{ 116, 10, -3 },
{ -884, 10, -3 },
{ -384, 10, -3 },
{ -384, 10, -3 },
{ 616, 10, -3 },
{ 116, 10, -3 },
{ -1384, 10, -3 },
{ -884, 10, -3 },
{ 4821, 10, -4 },
{ -125, 10, -2 },
{ -384, 10, -3 },
{ 4821, 10, -4 },
{ -125, 10, -2 },
{ 116, 10, -3 },
{ 616, 10, -3 },
{ -125, 10, -2 },
{ -125, 10, -2 },
{ 1616, 10, -3 },
{ 116, 10, -3 },
{ -384, 10, -3 },
{ -2116, 10, -3 },
{ 2116, 10, -3 },
{ 616, 10, -3 },
{ 1616, 10, -3 },
{ -384, 10, -3 },
{ -2116, 10, -3 },
{ -125, 10, -2 },
{ 10101, 10, -4 },
{ 1236, 10, -3 },
{ -2004, 10, -3 },
{ -1194, 10, -3 },
{ 1019, 10, -3 },
{ -17869, 10, -4 },
{ 1019, 10, -3 },
{ -17869, 10, -4 },
{ 1236, 10, -3 },
{ 153, 10, -3 },
{ 1926, 10, -3 },
{ -504, 10, -3 },
{ 153, 10, -3 },
{ -2653, 10, -3 },
{ 2736, 10, -3 },
{ 306, 10, -3 },
{ 1926, 10, -3 },
{ 153, 10, -3 },
{ -2653, 10, -3 },
{ -125, 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,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
7,
7,
8,
10,
10,
11,
12,
13,
15,
16,
17,
17,
21,
21,
23,
23,
24,
25,
26,
27,
28,
29,
31,
32
},
aid2 {
7,
9,
8,
9,
8,
11,
13,
15,
16,
12,
14,
14,
18,
19,
18,
19,
24,
25,
26,
27,
28,
29,
31,
32,
30,
30,
33,
33
}
}
}
}
}
},
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 { 665, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 '00000371E07BB0000000000000000000000000000001600000003060
C180000000005801F400001E00100000000C08819F0031D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888008E08008000040000201001000008
000040000000000000'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 "N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]benzamide"
},
{
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 "N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]benzamide"
},
{
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 "N-[4-(6-benzamido-1H-benzimidazol-2-yl)pheny
l]benzamide"
},
{
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 "N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]benzamide"
},
{
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 "N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]benzamide"
},
{
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 "N-[4-(6-benzamido-1H-benzimidazol-2-yl)phenyl]benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C27H20N4O2/c32-26(19-7-3-1-4-8-19)28-21-13-11-18(
12-14-21)25-30-23-16-15-22(17-24(23)31-25)29-27(33)20-9-5-2-6-10-20/h1-17H,(H,
28,32)(H,29,33)(H,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HNFDASCPIUGCNQ-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 49, 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 "432.15862589"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H20N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O
)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O
)C5=CC=CC=C5"
},
{
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 { 869, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "432.15862589"
}
},
count {
heavy-atom 33,
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
}
}
}