PC-Compounds ::= {
{
id {
id cid 22429905
},
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
},
element {
o,
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,
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,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
21,
21,
22,
22,
22,
24,
24,
25,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31,
31,
32,
33,
35,
35,
35,
36,
36,
36,
37,
37,
38,
38,
38
},
aid2 {
20,
23,
34,
37,
38,
10,
15,
20,
20,
22,
23,
34,
35,
66,
9,
11,
12,
13,
16,
17,
14,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
18,
19,
21,
24,
18,
50,
19,
51,
52,
53,
23,
26,
25,
54,
55,
27,
56,
29,
30,
28,
57,
28,
58,
59,
32,
60,
33,
61,
32,
33,
34,
62,
63,
36,
64,
65,
37,
67,
68,
69,
70,
71,
72,
73
},
order {
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73
},
conformers {
{
x {
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 89962, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 76301, 10, -4 },
{ 86301, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 29061, 10, -4 },
{ 63981, 10, -4 },
{ 29061, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 40555, 10, -4 },
{ 4454, 10, -3 },
{ 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 },
{ 7801, 10, -3 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 49951, 10, -4 },
{ 66101, 10, -4 },
{ 70087, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 7801, 10, -3 },
{ 49951, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 7801, 10, -3 },
{ 83422, 10, -4 },
{ 87407, 10, -4 },
{ 79181, 10, -4 },
{ 75196, 10, -4 },
{ 96162, 10, -4 },
{ 89962, 10, -4 },
{ 83762, 10, -4 }
},
y {
{ -3317, 10, -3 },
{ -317, 10, -3 },
{ 3183, 10, -3 },
{ 6183, 10, -3 },
{ -3317, 10, -3 },
{ -1817, 10, -3 },
{ 3183, 10, -3 },
{ -6317, 10, -3 },
{ -5817, 10, -3 },
{ -4317, 10, -3 },
{ -6817, 10, -3 },
{ -7183, 10, -3 },
{ -5451, 10, -3 },
{ -4817, 10, -3 },
{ -2817, 10, -3 },
{ -4817, 10, -3 },
{ -6317, 10, -3 },
{ -4317, 10, -3 },
{ -5817, 10, -3 },
{ -2817, 10, -3 },
{ -1817, 10, -3 },
{ -1317, 10, -3 },
{ -1317, 10, -3 },
{ -33516, 10, -4 },
{ -317, 10, -3 },
{ -12823, 10, -4 },
{ -28378, 10, -4 },
{ -17962, 10, -4 },
{ 183, 10, -3 },
{ 183, 10, -3 },
{ 1683, 10, -3 },
{ 1183, 10, -3 },
{ 1183, 10, -3 },
{ 2683, 10, -3 },
{ 4183, 10, -3 },
{ 4683, 10, -3 },
{ 5683, 10, -3 },
{ 7183, 10, -3 },
{ -42093, 10, -4 },
{ -48996, 10, -4 },
{ -73539, 10, -4 },
{ -7127, 10, -3 },
{ -628, 10, -2 },
{ -6873, 10, -3 },
{ -772, 10, -2 },
{ -7493, 10, -3 },
{ -5761, 10, -3 },
{ -4914, 10, -3 },
{ -5141, 10, -3 },
{ -4507, 10, -3 },
{ -6937, 10, -3 },
{ -3697, 10, -3 },
{ -6127, 10, -3 },
{ -18996, 10, -4 },
{ -12093, 10, -4 },
{ -39716, 10, -4 },
{ -6624, 10, -4 },
{ -31499, 10, -4 },
{ -14841, 10, -4 },
{ -127, 10, -3 },
{ -127, 10, -3 },
{ 1493, 10, -3 },
{ 1493, 10, -3 },
{ 47656, 10, -4 },
{ 40754, 10, -4 },
{ 2873, 10, -3 },
{ 41004, 10, -4 },
{ 47907, 10, -4 },
{ 62656, 10, -4 },
{ 55754, 10, -4 },
{ 7183, 10, -3 },
{ 7803, 10, -3 },
{ 7183, 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 {
5,
5,
6,
6,
9,
9,
14,
14,
15,
15,
16,
17,
21,
21,
24,
25,
25,
26,
27,
29,
30,
31,
31
},
aid2 {
15,
20,
20,
23,
16,
17,
18,
19,
21,
24,
18,
19,
23,
26,
27,
29,
30,
28,
28,
32,
33,
32,
33
}
}
}
}
}
},
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 { 808, 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 4
},
{
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 10
},
{
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 '00000371F07B38000000000000000000000000000000000000003C60
C1000000000000B15000001E00100000000E08E1980633C083C004008802255250008200002502
000888810864C888203AC0D5918421886A9722C8C9E71888C08FC0000000000200008000000000
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-(3-methoxypropyl)benzamide"
},
{
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-(3-methoxypropyl)benzamide"
},
{
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-(3-methoxypropyl)benzamide"
},
{
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-(3-methoxypropyl)benzamide"
},
{
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-(3-methoxypropyl)benzamide"
},
{
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-(3-methoxypropyl)benzamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C31H35N3O4/c1-31(2,3)25-16-12-23(13-17-25)20-33-2
7-9-6-5-8-26(27)29(36)34(30(33)37)21-22-10-14-24(15-11-22)28(35)32-18-7-19-38-
4/h5-6,8-17H,7,18-21H2,1-4H3,(H,32,35)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MAPORMUCWCIHRR-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "513.26275661"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C31H35N3O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "513.6"
},
{
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)CC4=CC=C(C=
C4)C(=O)NCCCOC"
},
{
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)CC4=CC=C(C=
C4)C(=O)NCCCOC"
},
{
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 { 79, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "513.26275661"
}
},
count {
heavy-atom 38,
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
}
}
}