PC-Compounds ::= {
{
id {
id cid 60404832
},
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
},
element {
o,
o,
o,
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,
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,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
32
},
aid2 {
10,
17,
19,
7,
10,
11,
9,
13,
17,
17,
19,
44,
12,
33,
34,
9,
10,
35,
36,
37,
38,
14,
39,
40,
16,
41,
42,
15,
18,
21,
22,
19,
20,
23,
24,
25,
43,
26,
45,
27,
46,
28,
47,
29,
48,
30,
49,
26,
50,
51,
31,
52,
31,
53,
32,
54,
32,
55,
56,
57
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
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
},
conformers {
{
x {
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 57875, 10, -4 },
{ 6186, 10, -3 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 29132, 10, -4 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 81301, 10, -4 },
{ 67272, 10, -4 },
{ 89962, 10, -4 },
{ 75932, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 95331, 10, -4 },
{ 81301, 10, -4 },
{ 103991, 10, -4 },
{ 89962, 10, -4 },
{ 95331, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ -15, 10, -1 },
{ 15, 10, -1 },
{ 45, 10, -1 },
{ -15, 10, -1 },
{ 15, 10, -1 },
{ 3, 10, 0 },
{ -1, 10, 0 },
{ -0, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -25, 10, -1 },
{ 0, 10, 0 },
{ 2, 10, 0 },
{ -3, 10, 0 },
{ 3, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ 14653, 10, -4 },
{ 35, 10, -1 },
{ 35347, 10, -4 },
{ -25, 10, -1 },
{ -4, 10, 0 },
{ -0, 10, 0 },
{ 15, 10, -1 },
{ 19792, 10, -4 },
{ 30208, 10, -4 },
{ -3, 10, 0 },
{ -45, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -4, 10, 0 },
{ 15, 10, -1 },
{ -15826, 10, -4 },
{ -8923, 10, -4 },
{ -1077, 10, -4 },
{ 5826, 10, -4 },
{ 6077, 10, -4 },
{ -826, 10, -4 },
{ -23923, 10, -4 },
{ -30826, 10, -4 },
{ 5826, 10, -4 },
{ -1077, 10, -4 },
{ 8454, 10, -4 },
{ 331, 10, -2 },
{ 41546, 10, -4 },
{ -188, 10, -2 },
{ -431, 10, -2 },
{ -62, 10, -2 },
{ 181, 10, -2 },
{ 16671, 10, -4 },
{ 33329, 10, -4 },
{ -269, 10, -2 },
{ -512, 10, -2 },
{ 19, 10, -2 },
{ 262, 10, -2 },
{ -431, 10, -2 },
{ 181, 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
},
aid1 {
5,
5,
6,
6,
13,
13,
14,
14,
15,
15,
16,
16,
18,
20,
21,
22,
23,
24,
25,
27,
28,
29,
30
},
aid2 {
13,
17,
17,
19,
15,
18,
21,
22,
19,
20,
23,
24,
25,
26,
27,
28,
29,
30,
26,
31,
31,
32,
32
}
}
}
}
}
},
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 { 655, 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 1
},
{
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 8
},
{
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 '00000371E07B30000000000000000000000000000000000000003C60
C1000000000000B15000001E00100000000C08C1980431C083C000008802255250008200002502
000888010864C888203AC0D591842188688722C8C9E71888808E00000000000200000000000000
040000000000000000'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 "N-benzyl-3-(2,4-dioxoquinazolin-1-yl)-N-(2-phenylethyl)pro
panamide"
},
{
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 "3-(2,4-dioxo-1-quinazolinyl)-N-(2-phenylethyl)-N-(phenylme
thyl)propanamide"
},
{
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 "N-benzyl-3-(2,4-dioxoquinazolin-1-yl)-N-(2-p
henylethyl)propanamide"
},
{
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 "N-benzyl-3-(2,4-dioxoquinazolin-1-yl)-N-(2-phenylethyl)pro
panamide"
},
{
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 "3-[2,4-bis(oxidanylidene)quinazolin-1-yl]-N-(2-phenylethyl
)-N-(phenylmethyl)propanamide"
},
{
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 "N-benzyl-3-(2,4-diketoquinazolin-1-yl)-N-phenethyl-propion
amide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C26H25N3O3/c30-24(16-18-29-23-14-8-7-13-22(23)25(
31)27-26(29)32)28(19-21-11-5-2-6-12-21)17-15-20-9-3-1-4-10-20/h1-14H,15-19H2,(
H,27,31,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XMHQBGUEXHQGCA-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 { 35, 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 "427.18959167"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H25N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CCN(CC2=CC=CC=C2)C(=O)CCN3C4=CC=CC=C4C(=O)NC3
=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C(C=C1)CCN(CC2=CC=CC=C2)C(=O)CCN3C4=CC=CC=C4C(=O)NC3
=O"
},
{
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 { 697, 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 "427.18959167"
}
},
count {
heavy-atom 32,
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
}
}
}