PC-Compounds ::= {
{
id {
id cid 49786546
},
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
},
element {
s,
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
10,
10,
11,
12,
12,
12,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
23,
24,
24
},
aid2 {
7,
10,
15,
23,
9,
12,
26,
8,
14,
9,
14,
14,
18,
33,
8,
9,
11,
11,
13,
25,
15,
27,
28,
16,
17,
29,
30,
19,
31,
20,
32,
22,
34,
35,
21,
36,
21,
37,
38,
24,
39,
40,
41,
42,
43,
44
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 64103, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 3732, 10, -3 },
{ 79939, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 84939, 10, -4 },
{ 84939, 10, -4 },
{ 2866, 10, -3 },
{ 94939, 10, -4 },
{ 94939, 10, -4 },
{ 99939, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 66029, 10, -4 },
{ 5135, 10, -3 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 81839, 10, -4 },
{ 81839, 10, -4 },
{ 23291, 10, -4 },
{ 34766, 10, -4 },
{ 30781, 10, -4 },
{ 98039, 10, -4 },
{ 98039, 10, -4 },
{ 106139, 10, -4 },
{ 14631, 10, -4 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 25369, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -547, 10, -4 },
{ -325, 10, -2 },
{ -125, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 25, 10, -2 },
{ 125, 10, -2 },
{ -25, 10, -2 },
{ 75, 10, -2 },
{ 15547, 10, -4 },
{ -175, 10, -2 },
{ 75, 10, -2 },
{ 125, 10, -2 },
{ -275, 10, -2 },
{ -116, 10, -3 },
{ 1616, 10, -3 },
{ 275, 10, -2 },
{ -116, 10, -3 },
{ 1616, 10, -3 },
{ 75, 10, -2 },
{ 325, 10, -2 },
{ -425, 10, -2 },
{ 425, 10, -2 },
{ 2144, 10, -3 },
{ -156, 10, -2 },
{ -11674, 10, -4 },
{ -18577, 10, -4 },
{ -33326, 10, -4 },
{ -26423, 10, -4 },
{ -653, 10, -3 },
{ 2153, 10, -3 },
{ 144, 10, -2 },
{ 26423, 10, -4 },
{ 33326, 10, -4 },
{ -653, 10, -3 },
{ 2153, 10, -3 },
{ 75, 10, -2 },
{ 294, 10, -2 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ 456, 10, -2 },
{ 456, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
5,
5,
7,
7,
8,
10,
13,
13,
16,
17,
19,
20
},
aid2 {
7,
10,
8,
14,
9,
14,
8,
9,
11,
11,
16,
17,
19,
20,
21,
21
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 391, 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 6
},
{
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 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 "2021.05.07"
},
value binary '00000371E07BA0004000000000000000000000000001200000003C40
0000000000005801FC00001E04100000000C08E1DE0633F1B6C81408A4032662640083A0A9210A
B04998BC3864988A2822E0D9D185240C689002F8C8271080C00E00000000000000000000000000
000000000000000000'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 "N2-allyl-N4-(2-methoxyethyl)-6-phenyl-thieno[3,2-d]pyrimid
ine-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-methoxyethyl)-6-phenyl-N2-prop-2-enylthieno[3,2-d]py
rimidine-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-methoxyethyl)-6-phenyl-2-N-prop-2-eny
lthieno[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-methoxyethyl)-6-phenyl-2-N-prop-2-enylthieno[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-methoxyethyl)-6-phenyl-N2-prop-2-enyl-thieno[3,2-d]p
yrimidine-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 "allyl-[4-(2-methoxyethylamino)-6-phenyl-thieno[3,2-d]pyrim
idin-2-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/C18H20N4OS/c1-3-9-20-18-21-14-12-15(13-7-5-4-6-8-
13)24-16(14)17(22-18)19-10-11-23-2/h3-8,12H,1,9-11H2,2H3,(H2,19,20,21,22)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VRIKSZAQJMZUBW-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 { 41, 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 "340.13578245"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "340.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCNC1=NC(=NC2=C1SC(=C2)C3=CC=CC=C3)NCC=C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "COCCNC1=NC(=NC2=C1SC(=C2)C3=CC=CC=C3)NCC=C"
},
{
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 "340.13578245"
}
},
count {
heavy-atom 24,
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
}
}
}