PC-Compounds ::= {
{
id {
id cid 46247739
},
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,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
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,
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,
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,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
12,
12,
13,
13,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
32,
33,
34,
34,
34,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
40,
40,
41
},
aid2 {
14,
15,
16,
13,
15,
16,
14,
19,
54,
15,
18,
20,
8,
9,
13,
42,
11,
43,
44,
12,
45,
46,
11,
12,
14,
47,
48,
49,
50,
51,
52,
53,
17,
18,
22,
24,
21,
55,
56,
23,
57,
58,
31,
59,
60,
27,
61,
29,
30,
28,
62,
26,
34,
35,
36,
32,
33,
28,
63,
64,
32,
65,
33,
66,
37,
38,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
39,
78,
40,
79,
41,
80,
41,
81,
82
},
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,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82
},
conformers {
{
x {
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 76301, 10, -4 },
{ 86301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 6935, 10, -3 },
{ 49215, 10, -4 },
{ 532, 10, -2 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 6935, 10, -3 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 7801, 10, -3 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 63981, 10, -4 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 63981, 10, -4 },
{ 86862, 10, -4 },
{ 95331, 10, -4 },
{ 93062, 10, -4 },
{ 70932, 10, -4 },
{ 73201, 10, -4 },
{ 81671, 10, -4 },
{ 91671, 10, -4 },
{ 89401, 10, -4 },
{ 80932, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 81301, 10, -4 }
},
y {
{ 2933, 10, -3 },
{ -3567, 10, -3 },
{ -567, 10, -3 },
{ -2067, 10, -3 },
{ 2933, 10, -3 },
{ -3567, 10, -3 },
{ -567, 10, -3 },
{ -67, 10, -3 },
{ -67, 10, -3 },
{ 1433, 10, -3 },
{ 933, 10, -3 },
{ 933, 10, -3 },
{ -1567, 10, -3 },
{ 2433, 10, -3 },
{ -3067, 10, -3 },
{ -1567, 10, -3 },
{ -2067, 10, -3 },
{ -3067, 10, -3 },
{ 3933, 10, -3 },
{ -4567, 10, -3 },
{ 4433, 10, -3 },
{ -15323, 10, -4 },
{ -5067, 10, -3 },
{ -36016, 10, -4 },
{ -6567, 10, -3 },
{ -6067, 10, -3 },
{ -20462, 10, -4 },
{ -30878, 10, -4 },
{ -4567, 10, -3 },
{ -6067, 10, -3 },
{ 5433, 10, -3 },
{ -5067, 10, -3 },
{ -6567, 10, -3 },
{ -7067, 10, -3 },
{ -7433, 10, -3 },
{ -5701, 10, -3 },
{ 5933, 10, -3 },
{ 5933, 10, -3 },
{ 6933, 10, -3 },
{ 6933, 10, -3 },
{ 7433, 10, -3 },
{ -877, 10, -3 },
{ 407, 10, -4 },
{ -6496, 10, -4 },
{ -6496, 10, -4 },
{ 407, 10, -4 },
{ 1743, 10, -3 },
{ 15156, 10, -4 },
{ 8254, 10, -4 },
{ 8254, 10, -4 },
{ 15156, 10, -4 },
{ -21496, 10, -4 },
{ -14593, 10, -4 },
{ 2623, 10, -3 },
{ 45156, 10, -4 },
{ 38254, 10, -4 },
{ -44593, 10, -4 },
{ -51496, 10, -4 },
{ 38504, 10, -4 },
{ 45407, 10, -4 },
{ -9124, 10, -4 },
{ -42216, 10, -4 },
{ -17341, 10, -4 },
{ -33999, 10, -4 },
{ -3947, 10, -3 },
{ -6377, 10, -3 },
{ -4757, 10, -3 },
{ -7187, 10, -3 },
{ -76039, 10, -4 },
{ -7377, 10, -3 },
{ -653, 10, -2 },
{ -7123, 10, -3 },
{ -797, 10, -2 },
{ -7743, 10, -3 },
{ -6011, 10, -3 },
{ -5164, 10, -3 },
{ -5391, 10, -3 },
{ 5623, 10, -3 },
{ 5623, 10, -3 },
{ 7243, 10, -3 },
{ 7243, 10, -3 },
{ 8053, 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
},
aid1 {
4,
4,
6,
6,
16,
17,
17,
18,
22,
23,
23,
24,
26,
26,
27,
29,
30,
31,
31,
37,
38,
39,
40
},
aid2 {
15,
16,
15,
18,
17,
18,
22,
24,
27,
29,
30,
28,
32,
33,
28,
32,
33,
37,
38,
39,
40,
41,
41
}
}
}
}
}
},
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 { 891, 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 3
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
value ival 9
},
{
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 '00000371F07F30000000000000000000000000000000000000003C60
C1820000000000B15000001E00100000000F08C1980433C083C000008802255250008200002502
000888810864C888203AC0D591842188689722C8C9E71888C08FC0000000000200008000000000
040000000000000000'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-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-quinazolin-3-
yl]methyl]-N-(2-phenylethyl)cyclohexanecarboxamide"
},
{
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 "4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-3-quinazoliny
l]methyl]-N-(2-phenylethyl)-1-cyclohexanecarboxamide"
},
{
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-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxoquinazo
lin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide"
},
{
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-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxoquinazolin-3-y
l]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide"
},
{
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 "4-[[1-[(4-tert-butylphenyl)methyl]-2,4-bis(oxidanylidene)q
uinazolin-3-yl]methyl]-N-(2-phenylethyl)cyclohexane-1-carboxamide"
},
{
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-[[1-(4-tert-butylbenzyl)-2,4-diketo-quinazolin-3-yl]meth
yl]-N-phenethyl-cyclohexanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C35H41N3O3/c1-35(2,3)29-19-15-27(16-20-29)23-37-3
1-12-8-7-11-30(31)33(40)38(34(37)41)24-26-13-17-28(18-14-26)32(39)36-22-21-25-
9-5-4-6-10-25/h4-12,15-16,19-20,26,28H,13-14,17-18,21-24H2,1-3H3,(H,36,39)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PFXQDQGQEIYSOB-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 { 67, 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 "551.31479218"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C35H41N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "551.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4CCC(CC4)
C(=O)NCCC5=CC=CC=C5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CN2C3=CC=CC=C3C(=O)N(C2=O)CC4CCC(CC4)
C(=O)NCCC5=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 "2021.10.14"
},
value fval { 697, 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 "551.31479218"
}
},
count {
heavy-atom 41,
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
}
}
}