PC-Compounds ::= {
{
id {
id cid 67686936
},
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,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
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,
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,
7,
8,
8,
8,
9,
9,
10,
11,
12,
12,
13,
13,
14,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
22,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
32,
33,
33,
34,
35,
36,
36,
36,
37,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
23,
24,
9,
11,
40,
10,
11,
14,
23,
46,
24,
25,
49,
26,
36,
37,
27,
38,
39,
10,
13,
15,
12,
17,
19,
14,
41,
16,
16,
42,
43,
18,
44,
20,
24,
21,
45,
21,
47,
48,
23,
28,
29,
32,
33,
30,
31,
34,
35,
30,
50,
31,
51,
52,
53,
34,
54,
35,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
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,
single,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 138241, 10, -4 },
{ 107404, 10, -4 },
{ 107404, 10, -4 },
{ 71962, 10, -4 },
{ 153241, 10, -4 },
{ 2866, 10, -3 },
{ 173241, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 113241, 10, -4 },
{ 123241, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 80622, 10, -4 },
{ 128241, 10, -4 },
{ 138241, 10, -4 },
{ 128241, 10, -4 },
{ 143241, 10, -4 },
{ 138241, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 143241, 10, -4 },
{ 158241, 10, -4 },
{ 3732, 10, -3 },
{ 168241, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 153241, 10, -4 },
{ 168241, 10, -4 },
{ 158241, 10, -4 },
{ 173241, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 183241, 10, -4 },
{ 168241, 10, -4 },
{ 109331, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 125141, 10, -4 },
{ 125141, 10, -4 },
{ 71962, 10, -4 },
{ 149441, 10, -4 },
{ 141341, 10, -4 },
{ 156341, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 147041, 10, -4 },
{ 171341, 10, -4 },
{ 155141, 10, -4 },
{ 179441, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 183241, 10, -4 },
{ 189441, 10, -4 },
{ 183241, 10, -4 },
{ 162871, 10, -4 },
{ 165141, 10, -4 },
{ 17361, 10, -3 }
},
y {
{ 7811, 10, -4 },
{ -1317, 10, -3 },
{ 20858, 10, -4 },
{ 4764, 10, -4 },
{ 22811, 10, -4 },
{ -451, 10, -3 },
{ 37811, 10, -4 },
{ -39151, 10, -4 },
{ 17811, 10, -4 },
{ 7811, 10, -4 },
{ 12811, 10, -4 },
{ 12811, 10, -4 },
{ 22811, 10, -4 },
{ 17811, 10, -4 },
{ 2811, 10, -4 },
{ 7811, 10, -4 },
{ 4151, 10, -4 },
{ 4151, 10, -4 },
{ 21471, 10, -4 },
{ 12811, 10, -4 },
{ 21471, 10, -4 },
{ 22811, 10, -4 },
{ 17811, 10, -4 },
{ -451, 10, -3 },
{ -1317, 10, -3 },
{ 32811, 10, -4 },
{ -3049, 10, -3 },
{ 32811, 10, -4 },
{ 17811, 10, -4 },
{ 37811, 10, -4 },
{ 22811, 10, -4 },
{ -2183, 10, -3 },
{ -1317, 10, -3 },
{ -3049, 10, -3 },
{ -2183, 10, -3 },
{ 32811, 10, -4 },
{ 47811, 10, -4 },
{ -39151, 10, -4 },
{ -47811, 10, -4 },
{ 26751, 10, -4 },
{ 29011, 10, -4 },
{ -3389, 10, -4 },
{ 4711, 10, -4 },
{ -1219, 10, -4 },
{ 2684, 10, -3 },
{ 29011, 10, -4 },
{ 12811, 10, -4 },
{ 2684, 10, -3 },
{ 86, 10, -3 },
{ 35911, 10, -4 },
{ 11611, 10, -4 },
{ 44011, 10, -4 },
{ 19711, 10, -4 },
{ -2183, 10, -3 },
{ -7801, 10, -4 },
{ -3586, 10, -3 },
{ -2183, 10, -3 },
{ 3818, 10, -3 },
{ 29711, 10, -4 },
{ 27442, 10, -4 },
{ 47811, 10, -4 },
{ 54011, 10, -4 },
{ 47811, 10, -4 },
{ -45351, 10, -4 },
{ -39151, 10, -4 },
{ -32951, 10, -4 },
{ -44711, 10, -4 },
{ -5318, 10, -3 },
{ -50911, 10, -4 }
},
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,
9,
9,
10,
12,
12,
13,
14,
15,
17,
18,
19,
20,
22,
22,
25,
25,
26,
26,
27,
27,
28,
29,
32,
33
},
aid2 {
9,
11,
10,
11,
10,
13,
15,
17,
19,
14,
16,
16,
18,
20,
21,
21,
28,
29,
32,
33,
30,
31,
34,
35,
30,
31,
34,
35
}
}
}
}
}
},
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 { 82, 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 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 7
},
{
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
C180000000005801F400001E00100000000C08819F0433D0B7C99000A8032772740082802DA512
A00999213874D88868B2C0DDD1942508689402C8C9A71889409E08008200040000201001040008
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 "3-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-y
l]-N-[4-(dimethylamino)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-(dimethylamino)phenyl]-3-[6-[[[4-(dimethylamino)pheny
l]-oxomethyl]amino]-1H-benzimidazol-2-yl]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 "3-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimida
zol-2-yl]-N-[4-(dimethylamino)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 "3-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-y
l]-N-[4-(dimethylamino)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-(dimethylamino)phenyl]-3-[6-[[4-(dimethylamino)phenyl
]carbonylamino]-1H-benzimidazol-2-yl]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 "3-[6-[[4-(dimethylamino)benzoyl]amino]-1H-benzimidazol-2-y
l]-N-[4-(dimethylamino)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/C31H30N6O2/c1-36(2)25-13-8-20(9-14-25)30(38)33-24
-12-17-27-28(19-24)35-29(34-27)21-6-5-7-22(18-21)31(39)32-23-10-15-26(16-11-23
)37(3)4/h5-19H,1-4H3,(H,32,39)(H,33,38)(H,34,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UTTQLSNUPBKNKH-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 { 51, 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 "518.24302422"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H30N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "518.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)
C(=O)NC5=CC=C(C=C5)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC=C(C=C1)C(=O)NC2=CC3=C(C=C2)N=C(N3)C4=CC(=CC=C4)
C(=O)NC5=CC=C(C=C5)N(C)C"
},
{
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 { 934, 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 "518.24302422"
}
},
count {
heavy-atom 39,
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
}
}
}