PC-Compounds ::= {
{
id {
id cid 68820046
},
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
},
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,
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,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
16,
16,
17,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
15,
17,
18,
10,
17,
18,
15,
24,
54,
18,
22,
57,
8,
9,
10,
41,
12,
42,
43,
13,
44,
45,
14,
46,
12,
13,
15,
47,
48,
49,
50,
51,
16,
52,
53,
20,
21,
19,
22,
28,
26,
55,
27,
56,
29,
25,
26,
27,
30,
58,
59,
31,
32,
33,
60,
61,
34,
62,
35,
63,
36,
37,
64,
65,
66,
67,
68,
69,
70,
71,
72,
35,
73,
74,
38,
75,
39,
76,
40,
77,
40,
78,
79
},
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,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 4,
top 7,
bottom 14,
below 46,
parity any,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 107282, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 89962, 10, -4 },
{ 107282, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 93622, 10, -4 },
{ 103622, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 67272, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 58612, 10, -4 },
{ 95331, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 57875, 10, -4 },
{ 6186, 10, -3 },
{ 93252, 10, -4 },
{ 81301, 10, -4 },
{ 67272, 10, -4 },
{ 4666, 10, -3 },
{ 109403, 10, -4 },
{ 113388, 10, -4 },
{ 95331, 10, -4 },
{ 81301, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 104182, 10, -4 },
{ 112651, 10, -4 },
{ 110382, 10, -4 },
{ 88252, 10, -4 },
{ 90522, 10, -4 },
{ 98991, 10, -4 },
{ 108991, 10, -4 },
{ 106722, 10, -4 },
{ 98252, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 93252, 10, -4 },
{ 121312, 10, -4 },
{ 93252, 10, -4 },
{ 121312, 10, -4 },
{ 107282, 10, -4 }
},
y {
{ 183, 10, -3 },
{ -2317, 10, -3 },
{ 683, 10, -3 },
{ -817, 10, -3 },
{ 1683, 10, -3 },
{ 683, 10, -3 },
{ -817, 10, -3 },
{ 183, 10, -3 },
{ -1317, 10, -3 },
{ -1317, 10, -3 },
{ 183, 10, -3 },
{ 683, 10, -3 },
{ -817, 10, -3 },
{ -2317, 10, -3 },
{ 683, 10, -3 },
{ -2817, 10, -3 },
{ -1317, 10, -3 },
{ 183, 10, -3 },
{ -817, 10, -3 },
{ -2317, 10, -3 },
{ -3817, 10, -3 },
{ 183, 10, -3 },
{ -3817, 10, -3 },
{ 2183, 10, -3 },
{ -4317, 10, -3 },
{ -2817, 10, -3 },
{ -4317, 10, -3 },
{ -13516, 10, -4 },
{ 7177, 10, -4 },
{ 3183, 10, -3 },
{ -4817, 10, -3 },
{ -5183, 10, -3 },
{ -3451, 10, -3 },
{ -8378, 10, -4 },
{ 2038, 10, -4 },
{ 3683, 10, -3 },
{ 3683, 10, -3 },
{ 4683, 10, -3 },
{ 4683, 10, -3 },
{ 5183, 10, -3 },
{ -507, 10, -3 },
{ 7656, 10, -4 },
{ 754, 10, -4 },
{ -17919, 10, -4 },
{ -17919, 10, -4 },
{ -1627, 10, -3 },
{ -127, 10, -3 },
{ 1158, 10, -3 },
{ 1158, 10, -3 },
{ -13996, 10, -4 },
{ -7093, 10, -4 },
{ -22093, 10, -4 },
{ -28996, 10, -4 },
{ 1993, 10, -3 },
{ -1697, 10, -3 },
{ -4127, 10, -3 },
{ 1303, 10, -3 },
{ 16004, 10, -4 },
{ 22907, 10, -4 },
{ -2507, 10, -3 },
{ -4937, 10, -3 },
{ -19716, 10, -4 },
{ 13376, 10, -4 },
{ -53539, 10, -4 },
{ -5127, 10, -3 },
{ -428, 10, -2 },
{ -4873, 10, -3 },
{ -572, 10, -2 },
{ -5493, 10, -3 },
{ -3761, 10, -3 },
{ -2914, 10, -3 },
{ -3141, 10, -3 },
{ -11499, 10, -4 },
{ 5159, 10, -4 },
{ 3373, 10, -3 },
{ 3373, 10, -3 },
{ 4993, 10, -3 },
{ 4993, 10, -3 },
{ 5803, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
6,
6,
10,
16,
16,
17,
19,
19,
20,
21,
22,
23,
23,
28,
29,
30,
30,
34,
36,
37,
38,
39
},
aid2 {
17,
18,
18,
22,
14,
20,
21,
19,
22,
28,
26,
27,
29,
26,
27,
34,
35,
36,
37,
35,
38,
39,
40,
40
}
}
}
}
}
},
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 { 875, 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 2
},
{
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 '00000371F07F30000000000000000000000000000000000000003C60
C1820000000000B15000001E00100000000F28C1980433C083C000008802255250008200002502
000888810864C888203AC0D591842188689722C8C9E71888C08FC0000000000200008000000000
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-4-[2-(4-tert-butylphenyl)-1-(2,4-dioxo-1H-quinazo
lin-3-yl)ethyl]cyclohexanecarboxamide"
},
{
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 "4-[2-(4-tert-butylphenyl)-1-(2,4-dioxo-1H-quinazolin-3-yl)
ethyl]-N-(phenylmethyl)-1-cyclohexanecarboxamide"
},
{
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-4-[2-(4-tert-butylphenyl)-1-(2,4-di
oxo-1H-quinazolin-3-yl)ethyl]cyclohexane-1-carboxamide"
},
{
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-4-[2-(4-tert-butylphenyl)-1-(2,4-dioxo-1H-quinazo
lin-3-yl)ethyl]cyclohexane-1-carboxamide"
},
{
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 "4-[1-[2,4-bis(oxidanylidene)-1H-quinazolin-3-yl]-2-(4-tert
-butylphenyl)ethyl]-N-(phenylmethyl)cyclohexane-1-carboxamide"
},
{
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-4-[2-(4-tert-butylphenyl)-1-(2,4-diketo-1H-quinaz
olin-3-yl)ethyl]cyclohexanecarboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C34H39N3O3/c1-34(2,3)27-19-13-23(14-20-27)21-30(3
7-32(39)28-11-7-8-12-29(28)36-33(37)40)25-15-17-26(18-16-25)31(38)35-22-24-9-5
-4-6-10-24/h4-14,19-20,25-26,30H,15-18,21-22H2,1-3H3,(H,35,38)(H,36,40)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ZFFBBXTVFWXUTE-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 { 66, 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 "537.29914211"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C34H39N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "537.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CC(C2CCC(CC2)C(=O)NCC3=CC=CC=C3)N4C(=
O)C5=CC=CC=C5NC4=O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CC(C2CCC(CC2)C(=O)NCC3=CC=CC=C3)N4C(=
O)C5=CC=CC=C5NC4=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 { 785, 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 "537.29914211"
}
},
count {
heavy-atom 40,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}