PC-Compounds ::= {
{
id {
id cid 53239540
},
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
},
element {
s,
o,
n,
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,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
15,
15,
16,
18,
18,
19,
19,
19,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28
},
aid2 {
17,
20,
11,
12,
8,
9,
10,
13,
14,
41,
14,
15,
14,
16,
16,
19,
42,
11,
29,
30,
12,
31,
32,
13,
33,
34,
35,
36,
37,
38,
39,
40,
17,
18,
17,
20,
22,
21,
43,
44,
45,
23,
24,
28,
46,
25,
47,
26,
48,
27,
49,
27,
50,
51,
52,
53
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
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,
45,
46,
47,
48,
49,
50,
51,
52,
53
},
conformers {
{
x {
{ 72764, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 72764, 10, -4 },
{ 45981, 10, -4 },
{ 786, 10, -2 },
{ 45981, 10, -4 },
{ 7587, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 85655, 10, -4 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 22554, 10, -4 },
{ 2654, 10, -3 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 848, 10, -2 },
{ 7173, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 31951, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 89796, 10, -4 },
{ 87581, 10, -4 }
},
y {
{ -8047, 10, -4 },
{ 55, 10, -1 },
{ 35, 10, -1 },
{ 1, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -2, 10, 0 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 25, 10, -1 },
{ 5, 10, 0 },
{ 5, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 8047, 10, -4 },
{ -25, 10, -1 },
{ -0, 10, 0 },
{ -35, 10, -1 },
{ 17552, 10, -4 },
{ -4, 10, 0 },
{ -4, 10, 0 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ -55, 10, -1 },
{ 19615, 10, -4 },
{ 41077, 10, -4 },
{ 34174, 10, -4 },
{ 34174, 10, -4 },
{ 41077, 10, -4 },
{ 26077, 10, -4 },
{ 19174, 10, -4 },
{ 55826, 10, -4 },
{ 48923, 10, -4 },
{ 48923, 10, -4 },
{ 55826, 10, -4 },
{ 18923, 10, -4 },
{ 25826, 10, -4 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ -19174, 10, -4 },
{ -26077, 10, -4 },
{ -0, 10, 0 },
{ 22167, 10, -4 },
{ -369, 10, -2 },
{ -369, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ -612, 10, -2 },
{ 15, 10, -1 },
{ 25508, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
6,
15,
15,
16,
18,
21,
21,
23,
24,
25,
26
},
aid2 {
17,
20,
14,
15,
14,
16,
17,
18,
17,
20,
23,
24,
25,
26,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 483, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07BA0004000000000000000000000000001200000003C58
8000000000005801FC00001E04100000000C08E5DE06B1F1B7C81408A4032662640083A0A92108
B00998B42844988A68A2E0D9D197240C689002F8C8271080000E00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N4-benzyl-N2-(2-morpholinoethyl)-7-vinyl-thieno[3,2-d]pyri
midine-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 "2021.10.14"
},
value sval "7-ethenyl-N2-[2-(4-morpholinyl)ethyl]-N4-(phenylmethyl)thi
eno[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 "2021.10.14"
},
value sval "4-N-benzyl-7-ethenyl-2-N-(2-morpholin-4-ylet
hyl)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 "2021.10.14"
},
value sval "4-N-benzyl-7-ethenyl-2-N-(2-morpholin-4-ylethyl)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 "2021.10.14"
},
value sval "7-ethenyl-N2-(2-morpholin-4-ylethyl)-N4-(phenylmethyl)thie
no[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 "2021.10.14"
},
value sval "benzyl-[2-(2-morpholinoethylamino)-7-vinyl-thieno[3,2-d]py
rimidin-4-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C21H25N5OS/c1-2-17-15-28-19-18(17)24-21(22-8-9-26
-10-12-27-13-11-26)25-20(19)23-14-16-6-4-3-5-7-16/h2-7,15H,1,8-14H2,(H2,22,23,
24,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PDBLPLFINIYNFM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 39, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.17798161"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H25N5OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CC1=CSC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCN4CCOCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C=CC1=CSC2=C1N=C(N=C2NCC3=CC=CC=C3)NCCN4CCOCC4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 906, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "395.17798161"
}
},
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
}
}
}