PC-Compounds ::= {
{
id {
id cid 22429904
},
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,
10,
10,
11,
11,
12,
12,
13,
13,
16,
17,
17,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35,
36,
36,
37,
37,
38,
38,
39,
39,
40
},
aid2 {
14,
15,
16,
13,
15,
16,
14,
19,
53,
15,
18,
20,
8,
9,
13,
41,
11,
42,
43,
12,
44,
45,
11,
12,
14,
46,
47,
48,
49,
50,
51,
52,
17,
18,
21,
23,
25,
54,
55,
22,
56,
57,
27,
58,
29,
30,
28,
59,
26,
33,
34,
35,
36,
37,
31,
32,
28,
60,
61,
31,
62,
32,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 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 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 29061, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 89962, 10, -4 },
{ 76301, 10, -4 },
{ 86301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 6935, 10, -3 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 49215, 10, -4 },
{ 532, 10, -2 },
{ 6935, 10, -3 },
{ 78747, 10, -4 },
{ 74762, 10, -4 },
{ 532, 10, -2 },
{ 49215, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 7801, 10, -3 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 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 },
{ 75932, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 103991, 10, -4 }
},
y {
{ 3683, 10, -3 },
{ -2817, 10, -3 },
{ 183, 10, -3 },
{ -1317, 10, -3 },
{ 3683, 10, -3 },
{ -2817, 10, -3 },
{ 183, 10, -3 },
{ 683, 10, -3 },
{ 683, 10, -3 },
{ 2183, 10, -3 },
{ 1683, 10, -3 },
{ 1683, 10, -3 },
{ -817, 10, -3 },
{ 3183, 10, -3 },
{ -2317, 10, -3 },
{ -817, 10, -3 },
{ -1317, 10, -3 },
{ -2317, 10, -3 },
{ 4683, 10, -3 },
{ -3817, 10, -3 },
{ -7823, 10, -4 },
{ -4317, 10, -3 },
{ -28516, 10, -4 },
{ -5817, 10, -3 },
{ 5183, 10, -3 },
{ -5317, 10, -3 },
{ -12962, 10, -4 },
{ -23378, 10, -4 },
{ -3817, 10, -3 },
{ -5317, 10, -3 },
{ -4317, 10, -3 },
{ -5817, 10, -3 },
{ -6317, 10, -3 },
{ -6683, 10, -3 },
{ -4951, 10, -3 },
{ 6183, 10, -3 },
{ 4683, 10, -3 },
{ 6683, 10, -3 },
{ 5183, 10, -3 },
{ 6183, 10, -3 },
{ -127, 10, -3 },
{ 1004, 10, -4 },
{ 7907, 10, -4 },
{ 7907, 10, -4 },
{ 1004, 10, -4 },
{ 2493, 10, -3 },
{ 15754, 10, -4 },
{ 22656, 10, -4 },
{ 22656, 10, -4 },
{ 15754, 10, -4 },
{ -13996, 10, -4 },
{ -7093, 10, -4 },
{ 3373, 10, -3 },
{ 52656, 10, -4 },
{ 45754, 10, -4 },
{ -37093, 10, -4 },
{ -43996, 10, -4 },
{ -1624, 10, -4 },
{ -34716, 10, -4 },
{ -9841, 10, -4 },
{ -26499, 10, -4 },
{ -3197, 10, -3 },
{ -5627, 10, -3 },
{ -4007, 10, -3 },
{ -6437, 10, -3 },
{ -68539, 10, -4 },
{ -6627, 10, -3 },
{ -578, 10, -2 },
{ -6373, 10, -3 },
{ -722, 10, -2 },
{ -6993, 10, -3 },
{ -5261, 10, -3 },
{ -4414, 10, -3 },
{ -4641, 10, -3 },
{ 6493, 10, -3 },
{ 4063, 10, -3 },
{ 7303, 10, -3 },
{ 4873, 10, -3 },
{ 6493, 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,
21,
22,
22,
23,
25,
25,
26,
26,
27,
29,
30,
36,
37,
38,
39
},
aid2 {
15,
16,
15,
18,
17,
18,
21,
23,
27,
29,
30,
28,
36,
37,
31,
32,
28,
31,
32,
38,
39,
40,
40
}
}
}
}
}
},
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 { 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 "2021.10.14"
},
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 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 "2021.10.14"
},
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 "N-benzyl-4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxo-quin
azolin-3-yl]methyl]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-(phenylmethyl)-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 "N-benzyl-4-[[1-[(4-tert-butylphenyl)methyl]-
2,4-dioxoquinazolin-3-yl]methyl]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 "N-benzyl-4-[[1-[(4-tert-butylphenyl)methyl]-2,4-dioxoquina
zolin-3-yl]methyl]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-(phenylmethyl)cyclohexane-1-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-benzyl-4-[[1-(4-tert-butylbenzyl)-2,4-diketo-quinazolin-
3-yl]methyl]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/C34H39N3O3/c1-34(2,3)28-19-15-26(16-20-28)22-36-3
0-12-8-7-11-29(30)32(39)37(33(36)40)23-25-13-17-27(18-14-25)31(38)35-21-24-9-5
-4-6-10-24/h4-12,15-16,19-20,25,27H,13-14,17-18,21-23H2,1-3H3,(H,35,38)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SNHBELMAHJXBLG-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 { 62, 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 "537.29914211"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C34H39N3O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "537.7"
},
{
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)NCC5=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)NCC5=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 "537.29914211"
}
},
count {
heavy-atom 40,
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
}
}
}