PC-Compounds ::= {
{
id {
id cid 60025347
},
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
},
element {
s,
o,
n,
n,
n,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
21,
22,
22,
23
},
aid2 {
19,
23,
12,
13,
7,
9,
10,
15,
20,
47,
14,
20,
20,
21,
11,
24,
25,
14,
16,
17,
18,
12,
26,
27,
13,
28,
29,
15,
30,
31,
32,
33,
34,
35,
19,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
21,
22,
23,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 90084, 10, -4 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 80622, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 90084, 10, -4 },
{ 9592, 10, -3 },
{ 52087, 10, -4 },
{ 48101, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 43426, 10, -4 },
{ 39441, 10, -4 },
{ 39875, 10, -4 },
{ 4386, 10, -3 },
{ 13894, 10, -4 },
{ 1788, 10, -3 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 60747, 10, -4 },
{ 56762, 10, -4 },
{ 65762, 10, -4 },
{ 71962, 10, -4 },
{ 78162, 10, -4 },
{ 61962, 10, -4 },
{ 55762, 10, -4 },
{ 61962, 10, -4 },
{ 81962, 10, -4 },
{ 88162, 10, -4 },
{ 81962, 10, -4 },
{ 49272, 10, -4 },
{ 9201, 10, -3 },
{ 10212, 10, -3 }
},
y {
{ -20547, 10, -4 },
{ 375, 10, -2 },
{ 275, 10, -2 },
{ -25, 10, -2 },
{ -175, 10, -2 },
{ -25, 10, -2 },
{ 225, 10, -2 },
{ -325, 10, -2 },
{ 225, 10, -2 },
{ 375, 10, -2 },
{ 125, 10, -2 },
{ 275, 10, -2 },
{ 425, 10, -2 },
{ -225, 10, -2 },
{ 75, 10, -2 },
{ -425, 10, -2 },
{ -325, 10, -2 },
{ -325, 10, -2 },
{ -175, 10, -2 },
{ -75, 10, -2 },
{ -75, 10, -2 },
{ -4453, 10, -4 },
{ -125, 10, -2 },
{ 21423, 10, -4 },
{ 28326, 10, -4 },
{ 1775, 10, -3 },
{ 1775, 10, -3 },
{ 36423, 10, -4 },
{ 43326, 10, -4 },
{ 13577, 10, -4 },
{ 6674, 10, -4 },
{ 28577, 10, -4 },
{ 21674, 10, -4 },
{ 4725, 10, -3 },
{ 4725, 10, -3 },
{ 6423, 10, -4 },
{ 13326, 10, -4 },
{ -425, 10, -2 },
{ -487, 10, -2 },
{ -425, 10, -2 },
{ -263, 10, -2 },
{ -325, 10, -2 },
{ -387, 10, -2 },
{ -387, 10, -2 },
{ -325, 10, -2 },
{ -263, 10, -2 },
{ -56, 10, -2 },
{ 1441, 10, -4 },
{ -125, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
1,
1,
5,
5,
6,
6,
14,
19,
21,
22
},
aid2 {
19,
23,
14,
20,
20,
21,
19,
21,
22,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 37, 10, 1 }
},
{
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 1
},
{
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 6
},
{
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 '00000371E07BA0004000000000000000000000000001200000002C58
0000000000005801F800001E04100000000E08E5D606B3D1B7C81408A4012462640083A0A9210A
B04998BC3864988A28A2E0D8D187240C689002F8C8271080400D00000000000000000000000000
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 "4-tert-butyl-N-(3-morpholinopropyl)thieno[3,2-d]pyrimidin-
2-amine"
},
{
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 "4-tert-butyl-N-[3-(4-morpholinyl)propyl]-2-thieno[3,2-d]py
rimidinamine"
},
{
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-tert-butyl-N-(3-morpholin-4-ylpropyl)thien
o[3,2-d]pyrimidin-2-amine"
},
{
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-tert-butyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimi
din-2-amine"
},
{
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 "4-tert-butyl-N-(3-morpholin-4-ylpropyl)thieno[3,2-d]pyrimi
din-2-amine"
},
{
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 "(4-tert-butylthieno[3,2-d]pyrimidin-2-yl)-(3-morpholinopro
pyl)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/C17H26N4OS/c1-17(2,3)15-14-13(5-12-23-14)19-16(20
-15)18-6-4-7-21-8-10-22-11-9-21/h5,12H,4,6-11H2,1-3H3,(H,18,19,20)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PQHUSRRDAACFIF-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 { 34, 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 "334.18273264"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H26N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "334.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=NC(=NC2=C1SC=C2)NCCCN3CCOCC3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=NC(=NC2=C1SC=C2)NCCCN3CCOCC3"
},
{
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 { 785, 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 "334.18273264"
}
},
count {
heavy-atom 23,
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
}
}
}