PC-Compounds ::= {
{
id {
id cid 3256848
},
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,
59
},
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,
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
}
},
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,
20,
20,
22,
22,
23,
23,
23,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
29,
30,
30,
31,
31,
32,
33,
33,
33,
34,
34,
35
},
aid2 {
21,
24,
7,
9,
36,
8,
9,
12,
21,
42,
17,
24,
45,
8,
11,
13,
10,
15,
16,
12,
37,
14,
14,
38,
39,
18,
40,
19,
41,
18,
19,
43,
44,
21,
22,
26,
27,
29,
24,
25,
28,
30,
33,
31,
46,
32,
47,
34,
48,
49,
50,
51,
35,
52,
32,
53,
54,
55,
56,
57,
35,
58,
59
},
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,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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
},
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 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 15092, 10, -3 },
{ 14092, 10, -3 },
{ 15592, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 15592, 10, -3 },
{ 45981, 10, -4 },
{ 16592, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 15092, 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 },
{ 54641, 10, -4 },
{ 12402, 10, -3 },
{ 12402, 10, -3 },
{ 13902, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 15282, 10, -3 },
{ 49081, 10, -4 },
{ 5135, 10, -3 },
{ 42881, 10, -4 },
{ 16902, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 145551, 10, -4 },
{ 14782, 10, -3 },
{ 156289, 10, -4 },
{ 16902, 10, -3 },
{ 17712, 10, -3 }
},
y {
{ -451, 10, -3 },
{ -1683, 10, -3 },
{ 8538, 10, -4 },
{ -7557, 10, -4 },
{ 1049, 10, -3 },
{ 49, 10, -3 },
{ 549, 10, -3 },
{ -451, 10, -3 },
{ 49, 10, -3 },
{ 49, 10, -3 },
{ 1049, 10, -3 },
{ 549, 10, -3 },
{ -951, 10, -3 },
{ -451, 10, -3 },
{ 9151, 10, -4 },
{ -817, 10, -3 },
{ 49, 10, -3 },
{ 9151, 10, -4 },
{ -817, 10, -3 },
{ 1049, 10, -3 },
{ 549, 10, -3 },
{ 2049, 10, -3 },
{ -817, 10, -3 },
{ -817, 10, -3 },
{ -1683, 10, -3 },
{ 549, 10, -3 },
{ 2549, 10, -3 },
{ 49, 10, -3 },
{ 2549, 10, -3 },
{ -1683, 10, -3 },
{ 1049, 10, -3 },
{ 2049, 10, -3 },
{ -2549, 10, -3 },
{ 49, 10, -3 },
{ -817, 10, -3 },
{ 14431, 10, -4 },
{ 1669, 10, -3 },
{ -1571, 10, -3 },
{ -761, 10, -3 },
{ 1452, 10, -3 },
{ -13539, 10, -4 },
{ 1669, 10, -3 },
{ 1452, 10, -3 },
{ -13539, 10, -4 },
{ 586, 10, -3 },
{ -71, 10, -3 },
{ 3169, 10, -3 },
{ 586, 10, -3 },
{ 20121, 10, -4 },
{ 2859, 10, -3 },
{ 3086, 10, -3 },
{ -222, 10, -2 },
{ 739, 10, -3 },
{ 2359, 10, -3 },
{ -2239, 10, -3 },
{ -3086, 10, -3 },
{ -2859, 10, -3 },
{ 586, 10, -3 },
{ -817, 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
},
aid1 {
3,
3,
4,
4,
7,
7,
8,
10,
10,
11,
12,
13,
15,
16,
17,
17,
20,
20,
22,
23,
23,
25,
26,
27,
28,
30,
31,
34
},
aid2 {
7,
9,
8,
9,
8,
11,
13,
15,
16,
12,
14,
14,
18,
19,
18,
19,
22,
26,
27,
25,
28,
30,
31,
32,
34,
35,
32,
35
}
}
}
}
}
},
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 { 736, 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 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 "2021.05.07"
},
value binary '00000371E07BB0000000000000000000000000000001600000003060
C180000000005801F400001E00100000000C08819F0033D0B6C99000A8032772740082802DA512
A00999213074D88868B2C0DDD1942508689402C8C9A71888808E88008000041000201001000008
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 "2-methyl-N-[4-[6-[(2-methylbenzoyl)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 "2021.05.07"
},
value sval "2-methyl-N-[4-[6-[[(2-methylphenyl)-oxomethyl]amino]-1H-be
nzimidazol-2-yl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-methyl-N-[4-[6-[(2-methylbenzoyl)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 "2021.05.07"
},
value sval "2-methyl-N-[4-[6-[(2-methylbenzoyl)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 "2021.05.07"
},
value sval "2-methyl-N-[4-[6-[(2-methylphenyl)carbonylamino]-1H-benzim
idazol-2-yl]phenyl]benzamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "2-methyl-N-[4-[6-(o-toluoylamino)-1H-benzimidazol-2-yl]phe
nyl]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/C29H24N4O2/c1-18-7-3-5-9-23(18)28(34)30-21-13-11-
20(12-14-21)27-32-25-16-15-22(17-26(25)33-27)31-29(35)24-10-6-4-8-19(24)2/h3-1
7H,1-2H3,(H,30,34)(H,31,35)(H,32,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LTJWMXXFNBTNPE-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 { 55, 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 "460.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)
C5=CC=CC=C5C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=CC=C1C(=O)NC2=CC=C(C=C2)C3=NC4=C(N3)C=C(C=C4)NC(=O)
C5=CC=CC=C5C"
},
{
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 { 869, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "460.18992602"
}
},
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
}
}
}