PC-Compounds ::= {
{
id {
id cid 69115029
},
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
},
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,
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,
9,
10,
11,
12,
12,
13,
13,
13,
14,
15,
15,
16,
16,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
24,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
30,
31,
32,
32,
33,
33,
34,
34,
35,
35,
36
},
aid2 {
17,
28,
7,
10,
38,
8,
10,
9,
17,
41,
19,
28,
50,
8,
11,
12,
11,
14,
15,
37,
14,
39,
16,
17,
18,
40,
22,
23,
20,
24,
19,
42,
21,
21,
43,
44,
25,
45,
26,
46,
47,
48,
49,
27,
51,
27,
52,
53,
29,
31,
54,
31,
32,
33,
55,
34,
56,
35,
57,
36,
58,
36,
59,
60
},
order {
double,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 29,
ltop 28,
lbottom 54,
right 31,
rtop 55,
rbottom 30,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 107404, 10, -4 },
{ 107404, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 113241, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 123241, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 128241, 10, -4 },
{ 128241, 10, -4 },
{ 45981, 10, -4 },
{ 138241, 10, -4 },
{ 138241, 10, -4 },
{ 143241, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 109331, 10, -4 },
{ 89282, 10, -4 },
{ 75252, 10, -4 },
{ 71962, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 31951, 10, -4 },
{ 125141, 10, -4 },
{ 125141, 10, -4 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 5135, 10, -3 },
{ 141341, 10, -4 },
{ 141341, 10, -4 },
{ 149441, 10, -4 },
{ 4269, 10, -3 },
{ 23291, 10, -4 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 }
},
y {
{ -425, 10, -2 },
{ -25, 10, -2 },
{ -29453, 10, -4 },
{ -45547, 10, -4 },
{ -275, 10, -2 },
{ -25, 10, -2 },
{ -325, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ -275, 10, -2 },
{ -475, 10, -2 },
{ -275, 10, -2 },
{ -425, 10, -2 },
{ -375, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ -175, 10, -2 },
{ -2884, 10, -3 },
{ -4616, 10, -3 },
{ -425, 10, -2 },
{ -2884, 10, -3 },
{ -4616, 10, -3 },
{ -375, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 425, 10, -2 },
{ 425, 10, -2 },
{ 475, 10, -2 },
{ -213, 10, -2 },
{ -2356, 10, -3 },
{ -537, 10, -2 },
{ -456, 10, -2 },
{ -213, 10, -2 },
{ -144, 10, -2 },
{ -306, 10, -2 },
{ -144, 10, -2 },
{ -2347, 10, -3 },
{ -5153, 10, -3 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 6, 10, -2 },
{ -2347, 10, -3 },
{ -5153, 10, -3 },
{ -375, 10, -2 },
{ 156, 10, -2 },
{ 144, 10, -2 },
{ 294, 10, -2 },
{ 294, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 },
{ 537, 10, -2 }
},
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,
9,
9,
12,
13,
13,
15,
15,
16,
18,
19,
20,
22,
23,
25,
26,
30,
30,
32,
33,
34,
35
},
aid2 {
7,
10,
8,
10,
8,
11,
12,
11,
14,
14,
16,
18,
22,
23,
20,
19,
21,
21,
25,
26,
27,
27,
32,
33,
34,
35,
36,
36
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 773, 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 6
},
{
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
A00999213074D88868B2C0DDD1942508689402C8C9A71C88808E88008040041000201001008008
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-(2-phenyl-3H-benzimidazol-5-yl)-5-[[(E)-3-pheny
lprop-2-enoyl]amino]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-5-[[(E)-1-oxo-3-phenylprop-2-enyl]amino]-N-(2-phe
nyl-3H-benzimidazol-5-yl)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-(2-phenyl-3H-benzimidazol-5-yl)-5
-[[(E)-3-phenylprop-2-enoyl]amino]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-(2-phenyl-3H-benzimidazol-5-yl)-5-[[(E)-3-pheny
lprop-2-enoyl]amino]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-(2-phenyl-3H-benzimidazol-5-yl)-5-[[(E)-3-pheny
lprop-2-enoyl]amino]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-5-[[(E)-3-phenylacryloyl]amino]-N-(2-phenyl-3H-be
nzimidazol-5-yl)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/C30H24N4O2/c1-20-12-14-23(31-28(35)17-13-21-8-4-2
-5-9-21)18-25(20)30(36)32-24-15-16-26-27(19-24)34-29(33-26)22-10-6-3-7-11-22/h
2-19H,1H3,(H,31,35)(H,32,36)(H,33,34)/b17-13+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WSFCCNPJPXLFLQ-GHRIWEEISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 56, 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 "472.18992602"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C30H24N4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)C=CC2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)N=
C(N4)C5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=C(C=C(C=C1)NC(=O)/C=C/C2=CC=CC=C2)C(=O)NC3=CC4=C(C=C3)
N=C(N4)C5=CC=CC=C5"
},
{
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 "472.18992602"
}
},
count {
heavy-atom 36,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}