PC-Compounds ::= {
{
id {
id cid 60032705
},
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,
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60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
element {
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
21,
22,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35,
36,
37,
37,
37,
38,
39,
39,
40,
40,
41,
41,
42,
42,
43,
43,
44,
44,
45,
45,
46,
46,
47,
47,
48,
49
},
aid2 {
22,
24,
9,
11,
50,
10,
11,
14,
22,
56,
19,
24,
59,
33,
38,
36,
39,
10,
13,
15,
12,
17,
18,
14,
51,
16,
16,
52,
53,
20,
54,
21,
55,
20,
21,
57,
58,
23,
26,
27,
25,
31,
32,
29,
60,
30,
61,
29,
30,
36,
62,
63,
34,
64,
35,
65,
34,
35,
66,
67,
68,
38,
40,
41,
69,
42,
43,
44,
70,
45,
71,
46,
72,
47,
73,
48,
74,
48,
75,
49,
76,
49,
77,
78,
79
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79
},
conformers {
{
x {
{ 89282, 10, -4 },
{ 179221, 10, -4 },
{ 133385, 10, -4 },
{ 133385, 10, -4 },
{ 97942, 10, -4 },
{ 179221, 10, -4 },
{ 224221, 10, -4 },
{ 45981, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 139221, 10, -4 },
{ 149221, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 154221, 10, -4 },
{ 154221, 10, -4 },
{ 169221, 10, -4 },
{ 164221, 10, -4 },
{ 164221, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 184221, 10, -4 },
{ 194221, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 199221, 10, -4 },
{ 199221, 10, -4 },
{ 214221, 10, -4 },
{ 209221, 10, -4 },
{ 209221, 10, -4 },
{ 54641, 10, -4 },
{ 239221, 10, -4 },
{ 229221, 10, -4 },
{ 3732, 10, -3 },
{ 244221, 10, -4 },
{ 244221, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 254221, 10, -4 },
{ 254221, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 259221, 10, -4 },
{ 2, 10, 0 },
{ 135311, 10, -4 },
{ 115263, 10, -4 },
{ 115263, 10, -4 },
{ 101233, 10, -4 },
{ 151121, 10, -4 },
{ 151121, 10, -4 },
{ 97942, 10, -4 },
{ 167321, 10, -4 },
{ 167321, 10, -4 },
{ 182321, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 196121, 10, -4 },
{ 196121, 10, -4 },
{ 212321, 10, -4 },
{ 212321, 10, -4 },
{ 54641, 10, -4 },
{ 226121, 10, -4 },
{ 241121, 10, -4 },
{ 241121, 10, -4 },
{ 2866, 10, -3 },
{ 4269, 10, -3 },
{ 257321, 10, -4 },
{ 257321, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 265421, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -1201, 10, -3 },
{ -2433, 10, -3 },
{ 1038, 10, -4 },
{ -15057, 10, -4 },
{ 299, 10, -3 },
{ -701, 10, -3 },
{ -1567, 10, -3 },
{ 1299, 10, -3 },
{ -201, 10, -3 },
{ -1201, 10, -3 },
{ -701, 10, -3 },
{ -701, 10, -3 },
{ 299, 10, -3 },
{ -201, 10, -3 },
{ -1701, 10, -3 },
{ -1201, 10, -3 },
{ 1651, 10, -4 },
{ -1567, 10, -3 },
{ -701, 10, -3 },
{ 1651, 10, -4 },
{ -1567, 10, -3 },
{ -201, 10, -3 },
{ 299, 10, -3 },
{ -1567, 10, -3 },
{ -1567, 10, -3 },
{ 1299, 10, -3 },
{ -201, 10, -3 },
{ 1299, 10, -3 },
{ 1799, 10, -3 },
{ 299, 10, -3 },
{ -701, 10, -3 },
{ -2433, 10, -3 },
{ -1567, 10, -3 },
{ -701, 10, -3 },
{ -2433, 10, -3 },
{ 1799, 10, -3 },
{ -2433, 10, -3 },
{ -2433, 10, -3 },
{ 1799, 10, -3 },
{ -3299, 10, -3 },
{ -1567, 10, -3 },
{ 1299, 10, -3 },
{ 2799, 10, -3 },
{ -3299, 10, -3 },
{ -1567, 10, -3 },
{ 1799, 10, -3 },
{ 3299, 10, -3 },
{ -2433, 10, -3 },
{ 2799, 10, -3 },
{ 6931, 10, -4 },
{ 919, 10, -3 },
{ -2321, 10, -3 },
{ -1511, 10, -3 },
{ 702, 10, -3 },
{ -21039, 10, -4 },
{ 919, 10, -3 },
{ 702, 10, -3 },
{ -21039, 10, -4 },
{ -164, 10, -3 },
{ 1609, 10, -3 },
{ -821, 10, -3 },
{ 2419, 10, -3 },
{ -11, 10, -3 },
{ -164, 10, -3 },
{ -297, 10, -2 },
{ -164, 10, -3 },
{ -297, 10, -2 },
{ 2419, 10, -3 },
{ -297, 10, -2 },
{ -3836, 10, -3 },
{ -103, 10, -2 },
{ 679, 10, -3 },
{ 3109, 10, -3 },
{ -3836, 10, -3 },
{ -103, 10, -2 },
{ 1489, 10, -3 },
{ 3919, 10, -3 },
{ -2433, 10, -3 },
{ 3109, 10, -3 }
},
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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
9,
9,
10,
12,
12,
13,
14,
15,
17,
18,
19,
19,
23,
23,
25,
25,
26,
27,
28,
28,
31,
32,
33,
33,
37,
37,
39,
39,
40,
41,
42,
43,
44,
45,
46,
47
},
aid2 {
9,
11,
10,
11,
10,
13,
15,
17,
18,
14,
16,
16,
20,
21,
20,
21,
26,
27,
31,
32,
29,
30,
29,
30,
34,
35,
34,
35,
40,
41,
42,
43,
44,
45,
46,
47,
48,
48,
49,
49
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.05.21"
},
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 { 111, 10, 1 }
},
{
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 5
},
{
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 9
},
{
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 '00000371E07FB0000000000000000000000000000001600000003060
C183000000005801F400001E00100000000C08C19F0431D0B6C99000A8033773740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71889009E48008000040000209001000008
000040000000000000'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 "N-[2-[4-[[4-(benzylideneamino)benzoyl]amino]phenyl]-3H-ben
zimidazol-5-yl]-4-(phenyliminomethyl)benzamide"
},
{
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 "N-[2-[4-[[oxo-[4-[(phenylmethylene)amino]phenyl]methyl]ami
no]phenyl]-3H-benzimidazol-5-yl]-4-(phenyliminomethyl)benzamide"
},
{
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 "N-[2-[4-[[4-(benzylideneamino)benzoyl]amino]phenyl]
-3H-benzimidazol-5-yl]-4-(phenyliminomethyl)benzamide"
},
{
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 "N-[2-[4-[[4-(benzylideneamino)benzoyl]amino]phenyl]-3H-ben
zimidazol-5-yl]-4-(phenyliminomethyl)benzamide"
},
{
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-(phenyliminomethyl)-N-[2-[4-[[4-[(phenylmethylidene)amin
o]phenyl]carbonylamino]phenyl]-3H-benzimidazol-5-yl]benzamide"
},
{
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 "N-[2-[4-[[4-(benzalamino)benzoyl]amino]phenyl]-3H-benzimid
azol-5-yl]-4-(phenyliminomethyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C41H30N6O2/c48-40(32-17-19-34(20-18-32)43-26-28-7
-3-1-4-8-28)44-35-21-15-30(16-22-35)39-46-37-24-23-36(25-38(37)47-39)45-41(49)
31-13-11-29(12-14-31)27-42-33-9-5-2-6-10-33/h1-27H,(H,44,48)(H,45,49)(H,46,47)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SVZNJJRTAZSXLA-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 { 74, 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 "638.24302422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C41H30N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "638.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N
4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)C=NC7=CC=CC=C7"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)C=NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5=C(N
4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)C=NC7=CC=CC=C7"
},
{
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 { 112, 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 "638.24302422"
}
},
count {
heavy-atom 49,
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
}
}
}