PC-Compounds ::= {
{
id {
id cid 70696745
},
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
},
element {
f,
o,
o,
n,
n,
n,
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
},
isotope {
{
aid 1,
value 18
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
10,
10,
11,
12,
13,
14,
14,
15,
15,
15,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
23,
23,
23,
24,
25
},
aid2 {
21,
11,
15,
12,
23,
9,
14,
28,
8,
16,
9,
16,
8,
9,
10,
13,
11,
26,
12,
13,
27,
17,
18,
21,
29,
30,
31,
19,
32,
20,
33,
22,
24,
22,
34,
35,
36,
37,
38,
39,
40,
25,
41
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
triple,
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
},
conformers {
{
x {
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 80785, 10, -4 },
{ 80901, 10, -4 },
{ 89962, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 80901, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89387, 10, -4 },
{ 3732, 10, -3 },
{ 89962, 10, -4 },
{ 89271, 10, -4 },
{ 98105, 10, -4 },
{ 97873, 10, -4 },
{ 106707, 10, -4 },
{ 2866, 10, -3 },
{ 106591, 10, -4 },
{ 45981, 10, -4 },
{ 97758, 10, -4 },
{ 97642, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 7538, 10, -3 },
{ 41306, 10, -4 },
{ 33335, 10, -4 },
{ 95319, 10, -4 },
{ 83867, 10, -4 },
{ 98176, 10, -4 },
{ 112111, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 111924, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 9757, 10, -3 }
},
y {
{ 18372, 10, -4 },
{ 13372, 10, -4 },
{ 33372, 10, -4 },
{ 3026, 10, -4 },
{ 33718, 10, -4 },
{ 18163, 10, -4 },
{ 18372, 10, -4 },
{ 28372, 10, -4 },
{ 13025, 10, -4 },
{ 13372, 10, -4 },
{ 18372, 10, -4 },
{ 28372, 10, -4 },
{ 33372, 10, -4 },
{ -2074, 10, -4 },
{ 18372, 10, -4 },
{ 2858, 10, -3 },
{ -12074, 10, -4 },
{ 2825, 10, -4 },
{ -17173, 10, -4 },
{ -2274, 10, -4 },
{ 13372, 10, -4 },
{ -12274, 10, -4 },
{ 43372, 10, -4 },
{ -27173, 10, -4 },
{ -37172, 10, -4 },
{ 7172, 10, -4 },
{ 39572, 10, -4 },
{ -12, 10, -4 },
{ 23121, 10, -4 },
{ 23121, 10, -4 },
{ 317, 10, -2 },
{ -15111, 10, -4 },
{ 9025, 10, -4 },
{ 763, 10, -4 },
{ 8622, 10, -4 },
{ 8622, 10, -4 },
{ -15436, 10, -4 },
{ 43372, 10, -4 },
{ 49572, 10, -4 },
{ 43372, 10, -4 },
{ -43372, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
7,
8,
10,
11,
12,
14,
14,
17,
18,
19,
20
},
aid2 {
8,
16,
9,
16,
8,
9,
10,
13,
11,
12,
13,
17,
18,
19,
20,
22,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 469, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 1
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07B31000000000000000000000000000000000000003C60
80000000000000B1F400001F00100000000C0CA19E0637F6F6C81400E01B266364088288293122
A009D8203EEC988D2EE2C4F9DB863C2AEED01BCAE827B0D0130E20400142000240004080028400
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethynylphenyl)-6-(2-(18F)fluoranylethoxy)-7-methoxy-q
uinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethynylphenyl)-6-(2-(18F)fluoranylethoxy)-7-methoxy-4
-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethynylphenyl)-6-(2-(18F)fluoranyle
thoxy)-7-methoxyquinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethynylphenyl)-6-(2-(18F)fluoranylethoxy)-7-methoxyqu
inazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(3-ethynylphenyl)-6-(2-(18F)fluoranylethoxy)-7-methoxy-q
uinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3-ethynylphenyl)-[6-(2-(18F)fluoranylethoxy)-7-methoxy-qu
inazolin-4-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C19H16FN3O2/c1-3-13-5-4-6-14(9-13)23-19-15-10-18(
25-8-7-20)17(24-2)11-16(15)21-12-22-19/h1,4-6,9-12H,7-8H2,2H3,(H,21,22,23)/i20
-1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "UFHWLNVXVMPORC-LRFGSCOBSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 39, 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 "336.125189"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H16FN3O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCCF"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=CC=CC(=C3)C#C)OCC[18F]"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 563, 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 "336.125189"
}
},
count {
heavy-atom 25,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 1,
covalent-unit 1,
tautomers -1
}
}
}