PC-Compounds ::= {
{
id {
id cid 49795182
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
14,
14,
15,
16,
17,
17,
17,
19,
19,
19,
20,
20,
21,
21,
21,
22,
23,
23,
24,
24,
24
},
aid2 {
12,
22,
23,
24,
8,
10,
27,
10,
18,
18,
19,
36,
15,
18,
8,
9,
11,
25,
26,
13,
17,
12,
16,
28,
15,
14,
29,
16,
21,
20,
30,
31,
32,
33,
23,
34,
35,
22,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 72764, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 72764, 10, -4 },
{ 45981, 10, -4 },
{ 786, 10, -2 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 3176, 10, -3 },
{ 23291, 10, -4 },
{ 2556, 10, -3 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 31951, 10, -4 },
{ 7469, 10, -3 },
{ 39781, 10, -4 },
{ 45981, 10, -4 },
{ 52181, 10, -4 },
{ 848, 10, -2 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 }
},
y {
{ 4453, 10, -4 },
{ 475, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 225, 10, -2 },
{ 225, 10, -2 },
{ -225, 10, -2 },
{ -125, 10, -2 },
{ -275, 10, -2 },
{ 25, 10, -2 },
{ -275, 10, -2 },
{ 75, 10, -2 },
{ -375, 10, -2 },
{ -425, 10, -2 },
{ 175, 10, -2 },
{ -375, 10, -2 },
{ -225, 10, -2 },
{ 175, 10, -2 },
{ 325, 10, -2 },
{ 20547, 10, -4 },
{ -525, 10, -2 },
{ 125, 10, -2 },
{ 375, 10, -2 },
{ 525, 10, -2 },
{ -6674, 10, -4 },
{ -13577, 10, -4 },
{ -106, 10, -2 },
{ -244, 10, -2 },
{ -406, 10, -2 },
{ -406, 10, -2 },
{ -17131, 10, -4 },
{ -194, 10, -2 },
{ -27869, 10, -4 },
{ 31423, 10, -4 },
{ 38326, 10, -4 },
{ 194, 10, -2 },
{ 2644, 10, -3 },
{ -525, 10, -2 },
{ -587, 10, -2 },
{ -525, 10, -2 },
{ 125, 10, -2 },
{ 38577, 10, -4 },
{ 31674, 10, -4 },
{ 57869, 10, -4 },
{ 556, 10, -2 },
{ 47131, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
4,
4,
6,
6,
7,
7,
9,
10,
11,
12,
13,
14,
15,
20
},
aid2 {
12,
22,
10,
18,
15,
18,
9,
11,
13,
12,
16,
15,
14,
16,
20,
22
}
}
}
}
}
},
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 { 386, 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 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 '00000371E07BA0004000000000000000000000000001200000003C40
0000000000005801FC00001E04100000000C08E5DE06B3F1B6C81408A4032662640083A0A9210A
B04998BC3864988A28A2E0D9D185240C689002F8C8271080C00EC0000200001000008000040000
200000000000000000'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-[(2,4-dimethylphenyl)methyl]-N2-(2-methoxyethyl)thieno[
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-[(2,4-dimethylphenyl)methyl]-N2-(2-methoxyethyl)thieno[
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-[(2,4-dimethylphenyl)methyl]-2-N-(2-meth
oxyethyl)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-[(2,4-dimethylphenyl)methyl]-2-N-(2-methoxyethyl)thien
o[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-[(2,4-dimethylphenyl)methyl]-N2-(2-methoxyethyl)thieno[
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 "(2,4-dimethylbenzyl)-[2-(2-methoxyethylamino)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/C18H22N4OS/c1-12-4-5-14(13(2)10-12)11-20-17-16-15
(6-9-24-16)21-18(22-17)19-7-8-23-3/h4-6,9-10H,7-8,11H2,1-3H3,(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 "ZCTHZZFXNQZAFO-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 { 4, 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 "342.15143251"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H22N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "342.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)CNC2=NC(=NC3=C2SC=C3)NCCOC)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC(=C(C=C1)CNC2=NC(=NC3=C2SC=C3)NCCOC)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 "342.15143251"
}
},
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
}
}
}