PC-Compounds ::= {
{
id {
id cid 2832124
},
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,
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40,
41,
42,
43,
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62,
63,
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72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87
},
element {
o,
o,
o,
o,
n,
n,
n,
n,
n,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
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c,
c,
c,
c,
c,
c,
c,
c,
c,
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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,
h,
h,
h,
h
}
},
bonds {
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1,
2,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
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13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
26,
27,
27,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
34,
34,
35,
35,
36,
36,
37,
37,
37,
37,
38,
39,
40,
40,
42,
42,
44,
44,
45,
45,
46,
46,
47,
47,
48,
48,
49,
49,
50,
50,
51,
51,
52,
53
},
aid2 {
24,
28,
41,
43,
11,
13,
54,
12,
13,
16,
24,
60,
21,
28,
63,
27,
41,
74,
33,
43,
77,
12,
15,
17,
14,
19,
20,
16,
55,
18,
18,
56,
57,
22,
58,
23,
59,
22,
23,
61,
62,
25,
29,
30,
28,
35,
36,
31,
32,
31,
64,
32,
65,
66,
67,
38,
39,
40,
41,
68,
69,
38,
70,
39,
71,
42,
43,
72,
73,
75,
76,
44,
45,
46,
47,
48,
78,
49,
79,
50,
80,
51,
81,
52,
82,
52,
83,
53,
84,
53,
85,
86,
87
},
order {
double,
double,
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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double,
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single,
single,
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single,
double,
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single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
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,
80,
81,
82,
83,
84,
85,
86,
87
},
conformers {
{
x {
{ 97942, 10, -4 },
{ 187882, 10, -4 },
{ 54641, 10, -4 },
{ 232882, 10, -4 },
{ 142045, 10, -4 },
{ 142045, 10, -4 },
{ 106603, 10, -4 },
{ 187882, 10, -4 },
{ 63301, 10, -4 },
{ 232882, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 147882, 10, -4 },
{ 157882, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 123923, 10, -4 },
{ 115263, 10, -4 },
{ 162882, 10, -4 },
{ 162882, 10, -4 },
{ 177882, 10, -4 },
{ 172882, 10, -4 },
{ 172882, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 202882, 10, -4 },
{ 71962, 10, -4 },
{ 192882, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 222882, 10, -4 },
{ 45981, 10, -4 },
{ 207882, 10, -4 },
{ 207882, 10, -4 },
{ 247882, 10, -4 },
{ 217882, 10, -4 },
{ 217882, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 252882, 10, -4 },
{ 237882, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 262882, 10, -4 },
{ 247882, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 267882, 10, -4 },
{ 252882, 10, -4 },
{ 2, 10, 0 },
{ 262882, 10, -4 },
{ 143972, 10, -4 },
{ 123923, 10, -4 },
{ 123923, 10, -4 },
{ 109893, 10, -4 },
{ 159782, 10, -4 },
{ 159782, 10, -4 },
{ 106603, 10, -4 },
{ 175982, 10, -4 },
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{ 190982, 10, -4 },
{ 80622, 10, -4 },
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{ 80622, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 204782, 10, -4 },
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{ 14631, 10, -4 },
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{ 249782, 10, -4 },
{ 14631, 10, -4 },
{ 265982, 10, -4 }
},
y {
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{ -1127, 10, -3 },
{ 16051, 10, -4 },
{ -1993, 10, -3 },
{ 14098, 10, -4 },
{ -1997, 10, -4 },
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{ 6051, 10, -4 },
{ 31051, 10, -4 },
{ -261, 10, -3 },
{ 11051, 10, -4 },
{ 1051, 10, -4 },
{ 6051, 10, -4 },
{ 6051, 10, -4 },
{ 16051, 10, -4 },
{ 11051, 10, -4 },
{ -3949, 10, -4 },
{ 1051, 10, -4 },
{ 14711, 10, -4 },
{ -261, 10, -3 },
{ 6051, 10, -4 },
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{ -261, 10, -3 },
{ 11051, 10, -4 },
{ 16051, 10, -4 },
{ -261, 10, -3 },
{ 26051, 10, -4 },
{ -261, 10, -3 },
{ 11051, 10, -4 },
{ 26051, 10, -4 },
{ 16051, 10, -4 },
{ 31051, 10, -4 },
{ -261, 10, -3 },
{ 31051, 10, -4 },
{ 6051, 10, -4 },
{ -1127, 10, -3 },
{ -1127, 10, -3 },
{ 6051, 10, -4 },
{ -1127, 10, -3 },
{ 26051, 10, -4 },
{ 26051, 10, -4 },
{ -1993, 10, -3 },
{ -1127, 10, -3 },
{ 16051, 10, -4 },
{ 31051, 10, -4 },
{ -1993, 10, -3 },
{ -2859, 10, -3 },
{ 11051, 10, -4 },
{ 26051, 10, -4 },
{ -2859, 10, -3 },
{ -37251, 10, -4 },
{ 16051, 10, -4 },
{ -37251, 10, -4 },
{ 19991, 10, -4 },
{ 22251, 10, -4 },
{ -10149, 10, -4 },
{ -2049, 10, -4 },
{ 2008, 10, -3 },
{ -7979, 10, -4 },
{ 22251, 10, -4 },
{ 2008, 10, -3 },
{ -7979, 10, -4 },
{ 1142, 10, -3 },
{ 4851, 10, -4 },
{ 29151, 10, -4 },
{ 12951, 10, -4 },
{ 37251, 10, -4 },
{ 358, 10, -2 },
{ 358, 10, -2 },
{ 1142, 10, -3 },
{ -16639, 10, -4 },
{ -9149, 10, -4 },
{ -5164, 10, -4 },
{ 37251, 10, -4 },
{ 1142, 10, -3 },
{ -16639, 10, -4 },
{ 276, 10, -3 },
{ 12951, 10, -4 },
{ 37251, 10, -4 },
{ -14561, 10, -4 },
{ -2859, 10, -3 },
{ 4851, 10, -4 },
{ 29151, 10, -4 },
{ -2859, 10, -3 },
{ -4262, 10, -3 },
{ 12951, 10, -4 },
{ -4262, 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 {
5,
5,
6,
6,
11,
11,
12,
14,
14,
15,
16,
17,
19,
20,
21,
21,
25,
25,
26,
26,
27,
27,
29,
30,
33,
33,
35,
36,
40,
40,
42,
42,
44,
45,
46,
47,
48,
49,
50,
51
},
aid2 {
11,
13,
12,
13,
12,
15,
17,
19,
20,
16,
18,
18,
22,
23,
22,
23,
29,
30,
35,
36,
31,
32,
31,
32,
38,
39,
38,
39,
44,
45,
46,
47,
48,
49,
50,
51,
52,
52,
53,
53
}
}
}
}
}
},
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 { 121, 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 "2021.10.14"
},
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 "2021.10.14"
},
value ival 5
},
{
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 11
},
{
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 '00000371F07FB8000000000000000000000000000001600000003060
C183000000005801F400001E00100000000C08819F0031D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71889809E08008000040000201001000008
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 "4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)ami
no]benzoyl]amino]-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-[[oxo-[4-[(1-oxo-2-phenylethyl)amino]phenyl]methyl
]amino]-1H-benzimidazol-2-yl]phenyl]-4-[(1-oxo-2-phenylethyl)amino]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 "4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylace
tyl)amino]benzoyl]amino]-1H-benzimidazol-2-yl]phenyl]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 "4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)ami
no]benzoyl]amino]-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 "4-(2-phenylethanoylamino)-N-[4-[6-[[4-(2-phenylethanoylami
no)phenyl]carbonylamino]-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 "4-[(2-phenylacetyl)amino]-N-[4-[6-[[4-[(2-phenylacetyl)ami
no]benzoyl]amino]-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/C43H34N6O4/c50-39(25-28-7-3-1-4-8-28)44-33-19-13-
31(14-20-33)42(52)46-35-17-11-30(12-18-35)41-48-37-24-23-36(27-38(37)49-41)47-
43(53)32-15-21-34(22-16-32)45-40(51)26-29-9-5-2-6-10-29/h1-24,27H,25-26H2,(H,4
4,50)(H,45,51)(H,46,52)(H,47,53)(H,48,49)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "TYTXSCZFWKGTEP-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 { 64, 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 "698.26415359"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C43H34N6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "698.8"
},
{
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)CC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5
=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)NC(=O)CC7=CC=CC=C7"
},
{
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)CC(=O)NC2=CC=C(C=C2)C(=O)NC3=CC=C(C=C3)C4=NC5
=C(N4)C=C(C=C5)NC(=O)C6=CC=C(C=C6)NC(=O)CC7=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 "2021.10.14"
},
value fval { 145, 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 "698.26415359"
}
},
count {
heavy-atom 53,
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
}
}
}