PC-Compounds ::= {
{
id {
id cid 49789310
},
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
},
element {
s,
f,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
28
},
aid2 {
9,
21,
19,
16,
28,
8,
11,
33,
10,
14,
34,
8,
14,
12,
14,
9,
12,
13,
29,
30,
15,
31,
32,
17,
16,
18,
19,
20,
22,
21,
35,
23,
36,
25,
26,
37,
38,
24,
39,
24,
40,
41,
27,
42,
27,
43,
44,
45,
46,
47
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 81424, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 81424, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 8726, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 68671, 10, -4 },
{ 40611, 10, -4 },
{ 8335, 10, -3 },
{ 2866, 10, -3 },
{ 68671, 10, -4 },
{ 9346, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 }
},
y {
{ -5547, 10, -4 },
{ -325, 10, -2 },
{ 425, 10, -2 },
{ -175, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 125, 10, -2 },
{ -75, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ 275, 10, -2 },
{ 75, 10, -2 },
{ -325, 10, -2 },
{ 375, 10, -2 },
{ 10547, 10, -4 },
{ 225, 10, -2 },
{ -375, 10, -2 },
{ -375, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 275, 10, -2 },
{ 375, 10, -2 },
{ -475, 10, -2 },
{ -475, 10, -2 },
{ -525, 10, -2 },
{ 525, 10, -2 },
{ 21423, 10, -4 },
{ 28326, 10, -4 },
{ -16674, 10, -4 },
{ -23577, 10, -4 },
{ -206, 10, -2 },
{ 94, 10, -2 },
{ 16441, 10, -4 },
{ 163, 10, -2 },
{ -344, 10, -2 },
{ 25, 10, -2 },
{ 487, 10, -2 },
{ 244, 10, -2 },
{ 406, 10, -2 },
{ -506, 10, -2 },
{ -506, 10, -2 },
{ -587, 10, -2 },
{ 525, 10, -2 },
{ 587, 10, -2 },
{ 525, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
6,
6,
7,
7,
8,
9,
12,
13,
13,
15,
15,
16,
17,
18,
19,
20,
22,
23,
25,
26
},
aid2 {
9,
21,
8,
14,
12,
14,
9,
12,
17,
16,
18,
19,
20,
22,
21,
23,
25,
26,
24,
24,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.09.21"
},
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 { 487, 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 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 7
},
{
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 '00000371E07BA1004000000000000000000000000001200000003C60
8000000000005801FC00001F04100000000C0CC5DE0EB3F7B6C81408A4032662640083A8A9212A
B04998BC3E6C988C2EA2E4F9DB84342C6EC013E8E82790C0200E00000000000800000000000000
100000000000000000'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 "N4-[(2-fluorophenyl)methyl]-N2-[(2-methoxyphenyl)methyl]th
ieno[3,2-d]pyrimidine-2,4-diamine"
},
{
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 "N4-[(2-fluorophenyl)methyl]-N2-[(2-methoxyphenyl)methyl]th
ieno[3,2-d]pyrimidine-2,4-diamine"
},
{
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 "4-N-[(2-fluorophenyl)methyl]-2-N-[(2-methoxy
phenyl)methyl]thieno[3,2-d]pyrimidine-2,4-diamine"
},
{
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 "4-N-[(2-fluorophenyl)methyl]-2-N-[(2-methoxyphenyl)methyl]
thieno[3,2-d]pyrimidine-2,4-diamine"
},
{
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 "N4-[(2-fluorophenyl)methyl]-N2-[(2-methoxyphenyl)methyl]th
ieno[3,2-d]pyrimidine-2,4-diamine"
},
{
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 "(2-fluorobenzyl)-[2-(o-anisylamino)thieno[3,2-d]pyrimidin-
4-yl]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/C21H19FN4OS/c1-27-18-9-5-3-7-15(18)13-24-21-25-17
-10-11-28-19(17)20(26-21)23-12-14-6-2-4-8-16(14)22/h2-11H,12-13H2,1H3,(H2,23,2
4,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "TZDVQXGVZOVVMT-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 { 5, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.12636058"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H19FN4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NCC4=CC=CC=C4F)SC=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COC1=CC=CC=C1CNC2=NC3=C(C(=N2)NCC4=CC=CC=C4F)SC=C3"
},
{
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 { 873, 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 "394.12636058"
}
},
count {
heavy-atom 28,
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
}
}
}