PC-Compounds ::= {
{
id {
id cid 69555624
},
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
},
element {
cl,
f,
o,
o,
n,
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,
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,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
25,
25,
25,
26,
27,
27,
28,
29,
29,
30,
30,
31,
31
},
aid2 {
32,
28,
12,
18,
19,
25,
9,
10,
11,
21,
26,
24,
27,
53,
24,
26,
15,
16,
17,
13,
33,
34,
14,
35,
36,
13,
14,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
19,
20,
22,
21,
51,
23,
23,
52,
24,
54,
55,
56,
57,
28,
29,
30,
31,
58,
32,
59,
32,
60
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 99212, 10, -4 },
{ 64573, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 6492, 10, -3 },
{ 64804, 10, -4 },
{ 73981, 10, -4 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 6492, 10, -3 },
{ 3, 10, 0 },
{ 73981, 10, -4 },
{ 73406, 10, -4 },
{ 73291, 10, -4 },
{ 82124, 10, -4 },
{ 81893, 10, -4 },
{ 90726, 10, -4 },
{ 9061, 10, -3 },
{ 19219, 10, -4 },
{ 15234, 10, -4 },
{ 44766, 10, -4 },
{ 40781, 10, -4 },
{ 35369, 10, -4 },
{ 15234, 10, -4 },
{ 19219, 10, -4 },
{ 40781, 10, -4 },
{ 44766, 10, -4 },
{ 362, 10, -2 },
{ 3, 10, 0 },
{ 238, 10, -2 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 4, 10, 0 },
{ 462, 10, -2 },
{ 4, 10, 0 },
{ 4732, 10, -3 },
{ 4732, 10, -3 },
{ 594, 10, -2 },
{ 238, 10, -2 },
{ 3, 10, 0 },
{ 362, 10, -2 },
{ 79338, 10, -4 },
{ 82196, 10, -4 },
{ 81821, 10, -4 },
{ 96131, 10, -4 }
},
y {
{ -50373, 10, -4 },
{ -49972, 10, -4 },
{ 373, 10, -4 },
{ -19627, 10, -4 },
{ 30373, 10, -4 },
{ 719, 10, -4 },
{ -29973, 10, -4 },
{ -14836, 10, -4 },
{ 40373, 10, -4 },
{ 25373, 10, -4 },
{ 25373, 10, -4 },
{ 10373, 10, -4 },
{ 15373, 10, -4 },
{ 15373, 10, -4 },
{ 50373, 10, -4 },
{ 40373, 10, -4 },
{ 40373, 10, -4 },
{ -4627, 10, -4 },
{ -14627, 10, -4 },
{ 373, 10, -4 },
{ -4627, 10, -4 },
{ -19627, 10, -4 },
{ -14627, 10, -4 },
{ -19974, 10, -4 },
{ -29627, 10, -4 },
{ -4419, 10, -4 },
{ -35073, 10, -4 },
{ -45072, 10, -4 },
{ -30174, 10, -4 },
{ -50172, 10, -4 },
{ -35273, 10, -4 },
{ -45273, 10, -4 },
{ 31199, 10, -4 },
{ 24296, 10, -4 },
{ 24296, 10, -4 },
{ 31199, 10, -4 },
{ 7273, 10, -4 },
{ 16449, 10, -4 },
{ 9546, 10, -4 },
{ 9546, 10, -4 },
{ 16449, 10, -4 },
{ 50373, 10, -4 },
{ 56573, 10, -4 },
{ 50373, 10, -4 },
{ 46573, 10, -4 },
{ 40373, 10, -4 },
{ 34173, 10, -4 },
{ 34173, 10, -4 },
{ 40373, 10, -4 },
{ 46573, 10, -4 },
{ 6573, 10, -4 },
{ -25827, 10, -4 },
{ -33011, 10, -4 },
{ -29627, 10, -4 },
{ -35827, 10, -4 },
{ -29627, 10, -4 },
{ -1299, 10, -4 },
{ -23974, 10, -4 },
{ -56372, 10, -4 },
{ -32236, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
18,
18,
19,
20,
21,
22,
23,
27,
27,
28,
29,
30,
31
},
aid2 {
21,
26,
24,
26,
19,
20,
22,
21,
23,
23,
24,
28,
29,
30,
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 { 601, 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 7
},
{
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 6
},
{
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 '00000371E07BB1000400000000000000000000000000000000003C78
81000000000000B1F400001F02100000000C9EE19E2E37F6F7C81400A003266364008288293127
A009D8203EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20404102000240004080820400
048000000000000000'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 "7-[(1-tert-butyl-4-piperidyl)oxy]-N-(4-chloro-2-fluoro-phe
nyl)-6-methoxy-quinazolin-4-amine"
},
{
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 "7-[(1-tert-butyl-4-piperidinyl)oxy]-N-(4-chloro-2-fluoroph
enyl)-6-methoxy-4-quinazolinamine"
},
{
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 "7-(1-tert-butylpiperidin-4-yl)oxy-N-(4-chlor
o-2-fluorophenyl)-6-methoxyquinazolin-4-amine"
},
{
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 "7-(1-tert-butylpiperidin-4-yl)oxy-N-(4-chloro-2-fluorophen
yl)-6-methoxyquinazolin-4-amine"
},
{
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 "7-(1-tert-butylpiperidin-4-yl)oxy-N-(4-chloranyl-2-fluoran
yl-phenyl)-6-methoxy-quinazolin-4-amine"
},
{
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 "[7-[(1-tert-butyl-4-piperidyl)oxy]-6-methoxy-quinazolin-4-
yl]-(4-chloro-2-fluoro-phenyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H28ClFN4O2/c1-24(2,3)30-9-7-16(8-10-30)32-22-1
3-20-17(12-21(22)31-4)23(28-14-27-20)29-19-6-5-15(25)11-18(19)26/h5-6,11-14,16
H,7-10H2,1-4H3,(H,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YJIPUSWTBWGZNJ-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 { 57, 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 "458.1884820"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H28ClFN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.0"
},
{
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)N1CCC(CC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl
)F)OC"
},
{
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)N1CCC(CC1)OC2=C(C=C3C(=C2)N=CN=C3NC4=C(C=C(C=C4)Cl
)F)OC"
},
{
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 { 595, 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 "458.1884820"
}
},
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
}
}
}