PC-Compounds ::= {
{
id {
id cid 68024119
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
10,
10,
10,
11,
13,
13,
13,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
23,
23,
23
},
aid2 {
14,
22,
17,
23,
8,
12,
28,
9,
13,
29,
9,
12,
11,
12,
9,
11,
15,
10,
24,
25,
14,
26,
27,
16,
17,
30,
31,
20,
18,
32,
19,
33,
34,
35,
19,
36,
37,
21,
38,
22,
39,
40,
41,
42,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 64551, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 72641, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 55321, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 80731, 10, -4 },
{ 77641, 10, -4 },
{ 67641, 10, -4 },
{ 63981, 10, -4 },
{ 6186, 10, -3 },
{ 57875, 10, -4 },
{ 74762, 10, -4 },
{ 78747, 10, -4 },
{ 6935, 10, -3 },
{ 41291, 10, -4 },
{ 61426, 10, -4 },
{ 57441, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 49215, 10, -4 },
{ 532, 10, -2 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 86628, 10, -4 },
{ 81285, 10, -4 },
{ 63997, 10, -4 },
{ 57781, 10, -4 },
{ 63981, 10, -4 },
{ 70181, 10, -4 }
},
y {
{ 40684, 10, -4 },
{ -40194, 10, -4 },
{ 9806, 10, -4 },
{ -20194, 10, -4 },
{ -5194, 10, -4 },
{ 9806, 10, -4 },
{ -5194, 10, -4 },
{ 19806, 10, -4 },
{ -10194, 10, -4 },
{ 24806, 10, -4 },
{ 4806, 10, -4 },
{ 4806, 10, -4 },
{ -25194, 10, -4 },
{ 34806, 10, -4 },
{ -10541, 10, -4 },
{ 10152, 10, -4 },
{ -35194, 10, -4 },
{ -5402, 10, -4 },
{ 5014, 10, -4 },
{ 40684, 10, -4 },
{ 50194, 10, -4 },
{ 50194, 10, -4 },
{ -50194, 10, -4 },
{ 25632, 10, -4 },
{ 18729, 10, -4 },
{ 1898, 10, -3 },
{ 25882, 10, -4 },
{ 6706, 10, -4 },
{ -23294, 10, -4 },
{ -26271, 10, -4 },
{ -19368, 10, -4 },
{ -1674, 10, -3 },
{ 16352, 10, -4 },
{ -34118, 10, -4 },
{ -4102, 10, -3 },
{ -8523, 10, -4 },
{ 8135, 10, -4 },
{ 38768, 10, -4 },
{ 5521, 10, -3 },
{ 5521, 10, -3 },
{ -50194, 10, -4 },
{ -56394, 10, -4 },
{ -50194, 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,
7,
7,
7,
11,
14,
15,
16,
18,
20,
21
},
aid2 {
14,
22,
9,
12,
11,
12,
9,
11,
15,
16,
20,
18,
19,
19,
21,
22
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 347, 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
00000000000000B1FC00001E04100000000C08E5DE06B3F1F6C81408A403266264008380A9210A
B04998B83864988A28A2E0D9D1852408689002F8C8271080000E00000000000200000000000000
040000000000000000'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-methoxyethyl)-N2-[2-(2-thienyl)ethyl]quinazoline-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)-N2-(2-thiophen-2-ylethyl)quinazoline-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)-2-N-(2-thiophen-2-yleth
yl)quinazoline-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)-2-N-(2-thiophen-2-ylethyl)quinazoline
-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)-N2-(2-thiophen-2-ylethyl)quinazoline-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-methoxyethyl-[2-[2-(2-thienyl)ethylamino]quinazolin-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/C17H20N4OS/c1-22-11-10-18-16-14-6-2-3-7-15(14)20-
17(21-16)19-9-8-13-5-4-12-23-13/h2-7,12H,8-11H2,1H3,(H2,18,19,20,21)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MMIOLXSLRRWSGF-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 { 37, 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 "328.13578245"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C17H20N4OS"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "328.4"
},
{
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=CC=CC=C21)NCCC3=CC=CS3"
},
{
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=CC=CC=C21)NCCC3=CC=CS3"
},
{
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 "328.13578245"
}
},
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
}
}
}