PC-Compounds ::= {
{
id {
id cid 69675057
},
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,
21,
22,
23,
23,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
33,
33,
34,
34,
35,
36,
38,
38,
38,
39,
39,
39
},
aid2 {
22,
37,
9,
10,
40,
10,
11,
14,
22,
48,
17,
27,
28,
25,
38,
39,
24,
37,
61,
11,
13,
12,
15,
18,
19,
14,
41,
16,
16,
42,
43,
20,
21,
20,
44,
21,
45,
46,
47,
23,
29,
30,
31,
32,
33,
34,
35,
36,
37,
49,
50,
51,
52,
53,
54,
31,
55,
32,
56,
57,
58,
35,
59,
36,
60,
62,
63,
64,
65,
66,
67,
68,
69
},
order {
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
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 {
{ 106603, 10, -4 },
{ 63301, 10, -4 },
{ 150706, 10, -4 },
{ 150706, 10, -4 },
{ 115263, 10, -4 },
{ 196542, 10, -4 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 141244, 10, -4 },
{ 156542, 10, -4 },
{ 141244, 10, -4 },
{ 166542, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 132583, 10, -4 },
{ 123923, 10, -4 },
{ 186542, 10, -4 },
{ 171542, 10, -4 },
{ 171542, 10, -4 },
{ 181542, 10, -4 },
{ 181542, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 201542, 10, -4 },
{ 201542, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 152632, 10, -4 },
{ 132583, 10, -4 },
{ 132583, 10, -4 },
{ 118554, 10, -4 },
{ 168442, 10, -4 },
{ 168442, 10, -4 },
{ 184642, 10, -4 },
{ 184642, 10, -4 },
{ 115263, 10, -4 },
{ 196172, 10, -4 },
{ 204642, 10, -4 },
{ 206911, 10, -4 },
{ 206911, 10, -4 },
{ 204642, 10, -4 },
{ 196172, 10, -4 },
{ 89282, 10, -4 },
{ 103312, 10, -4 },
{ 75252, 10, -4 },
{ 89282, 10, -4 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 }
},
y {
{ -25, 10, -1 },
{ -1, 10, 0 },
{ -11953, 10, -4 },
{ -28047, 10, -4 },
{ -1, 10, 0 },
{ -2, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ -15, 10, -1 },
{ -3, 10, 0 },
{ -25, 10, -1 },
{ -2, 10, 0 },
{ -2866, 10, -3 },
{ -1134, 10, -3 },
{ -2866, 10, -3 },
{ -1134, 10, -3 },
{ -15, 10, -1 },
{ -1, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ 5, 10, -1 },
{ -2866, 10, -3 },
{ -1134, 10, -3 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -6059, 10, -4 },
{ -38, 10, -2 },
{ -362, 10, -2 },
{ -281, 10, -2 },
{ -3403, 10, -3 },
{ -597, 10, -3 },
{ -3403, 10, -3 },
{ -597, 10, -3 },
{ -38, 10, -2 },
{ -3176, 10, -3 },
{ -3403, 10, -3 },
{ -2556, 10, -3 },
{ -1444, 10, -3 },
{ -597, 10, -3 },
{ -824, 10, -3 },
{ -212, 10, -2 },
{ 31, 10, -2 },
{ -131, 10, -2 },
{ 112, 10, -2 },
{ 19, 10, -2 },
{ 262, 10, -2 },
{ 112, 10, -2 },
{ -62, 10, -2 },
{ 181, 10, -2 },
{ 20369, 10, -4 },
{ 119, 10, -2 },
{ 9631, 10, -4 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 3, 10, 0 }
},
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,
11,
12,
12,
13,
14,
15,
17,
17,
18,
19,
23,
23,
24,
24,
25,
25,
26,
26,
29,
30,
33,
34
},
aid2 {
9,
10,
10,
11,
11,
13,
15,
18,
19,
14,
16,
16,
20,
21,
20,
21,
29,
30,
31,
32,
33,
34,
35,
36,
31,
32,
35,
36
}
}
}
}
}
},
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 { 812, 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 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
A00999213874D88868B2C0DDD1942508689402C8C9A71889009E08008000040000201001000008
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-[[4-(dimethylamino)benzoyl]amino]-N-[2-[4-(dimethylamino
)phenyl]-3H-benzimidazol-5-yl]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-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-4-[[[
4-(dimethylamino)phenyl]-oxomethyl]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-[[4-(dimethylamino)benzoyl]amino]-N-[2-[4-(dimeth
ylamino)phenyl]-3H-benzimidazol-5-yl]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-[[4-(dimethylamino)benzoyl]amino]-N-[2-[4-(dimethylamino
)phenyl]-3H-benzimidazol-5-yl]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-[2-[4-(dimethylamino)phenyl]-3H-benzimidazol-5-yl]-4-[[4
-(dimethylamino)phenyl]carbonylamino]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-[[4-(dimethylamino)benzoyl]amino]-N-[2-[4-(dimethylamino
)phenyl]-3H-benzimidazol-5-yl]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)25-14-7-20(8-15-25)29-34-27-18
-13-24(19-28(27)35-29)33-31(39)21-5-11-23(12-6-21)32-30(38)22-9-16-26(17-10-22
)37(3)4/h5-19H,1-4H3,(H,32,38)(H,33,39)(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 "FTUDJIDVAVBICN-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)C2=NC3=C(N2)C=C(C=C3)NC(=O)C4=CC=C(C=C4)
NC(=O)C5=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)C2=NC3=C(N2)C=C(C=C3)NC(=O)C4=CC=C(C=C4)
NC(=O)C5=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
}
}
}