PC-Compounds ::= {
{
id {
id cid 647595
},
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,
54,
55
},
element {
o,
o,
n,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
14,
14,
15,
15,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
23,
24,
25,
25,
25,
26,
27,
27,
28,
28,
29
},
aid2 {
11,
12,
26,
29,
9,
10,
13,
13,
16,
13,
22,
16,
17,
47,
16,
22,
22,
25,
50,
11,
30,
31,
12,
32,
33,
34,
35,
36,
37,
15,
18,
19,
38,
20,
21,
23,
24,
39,
40,
41,
42,
43,
44,
23,
45,
24,
46,
48,
49,
26,
51,
52,
27,
28,
53,
29,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
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,
50,
51,
52,
53,
54,
55
},
conformers {
{
x {
{ 115263, 10, -4 },
{ 97372, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 89282, 10, -4 },
{ 89282, 10, -4 },
{ 81192, 10, -4 },
{ 84282, 10, -4 },
{ 94282, 10, -4 },
{ 95822, 10, -4 },
{ 91836, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 110588, 10, -4 },
{ 102617, 10, -4 },
{ 117383, 10, -4 },
{ 121369, 10, -4 },
{ 2866, 10, -3 },
{ 231, 10, -2 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 2246, 10, -3 },
{ 2866, 10, -3 },
{ 3486, 10, -3 },
{ 31951, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 6001, 10, -3 },
{ 75252, 10, -4 },
{ 95388, 10, -4 },
{ 91403, 10, -4 },
{ 75295, 10, -4 },
{ 80638, 10, -4 },
{ 97926, 10, -4 }
},
y {
{ 32694, 10, -4 },
{ -28184, 10, -4 },
{ 22694, 10, -4 },
{ 22694, 10, -4 },
{ 7694, 10, -4 },
{ 22694, 10, -4 },
{ 7694, 10, -4 },
{ -7306, 10, -4 },
{ 32694, 10, -4 },
{ 17694, 10, -4 },
{ 37694, 10, -4 },
{ 22694, 10, -4 },
{ 17694, 10, -4 },
{ 2694, 10, -4 },
{ 7694, 10, -4 },
{ 17694, 10, -4 },
{ 17694, 10, -4 },
{ 7694, 10, -4 },
{ -7306, 10, -4 },
{ 17694, 10, -4 },
{ 2694, 10, -4 },
{ 2694, 10, -4 },
{ 22694, 10, -4 },
{ 7694, 10, -4 },
{ -12306, 10, -4 },
{ -22306, 10, -4 },
{ -28184, 10, -4 },
{ -37694, 10, -4 },
{ -37694, 10, -4 },
{ 3852, 10, -3 },
{ 31618, 10, -4 },
{ 12945, 10, -4 },
{ 12945, 10, -4 },
{ 42444, 10, -4 },
{ 42444, 10, -4 },
{ 16868, 10, -4 },
{ 23771, 10, -4 },
{ 8894, 10, -4 },
{ 13064, 10, -4 },
{ 10794, 10, -4 },
{ 2325, 10, -4 },
{ -7306, 10, -4 },
{ -13506, 10, -4 },
{ -7306, 10, -4 },
{ 20794, 10, -4 },
{ -3506, 10, -4 },
{ 28894, 10, -4 },
{ 28894, 10, -4 },
{ 4594, 10, -4 },
{ -10406, 10, -4 },
{ -13382, 10, -4 },
{ -648, 10, -3 },
{ -26268, 10, -4 },
{ -4271, 10, -3 },
{ -4271, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
4,
4,
5,
5,
7,
7,
15,
15,
17,
17,
20,
21,
26,
27,
28
},
aid2 {
26,
29,
13,
16,
13,
22,
16,
22,
20,
21,
23,
24,
23,
24,
27,
28,
29
}
}
}
}
}
},
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 { 482, 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 8
},
{
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 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 "2021.10.14"
},
value binary '00000371E07BB0000000000000000000000000000001200000003C58
8000000000000001F000001E00100000000D0CE1980633D487C81440A802AC52E4008208092522
800988818E6CC88E2E32C4BDBB873928ECD013D8E9A79891C20E88000000000000001000000000
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-(2-furylmethyl)-N2-(4-isopropylphenyl)-6-morpholino-1,3
,5-triazine-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 "N4-(2-furanylmethyl)-6-(4-morpholinyl)-N2-(4-propan-2-ylph
enyl)-1,3,5-triazine-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-(furan-2-ylmethyl)-6-morpholin-4-yl-2-N-
(4-propan-2-ylphenyl)-1,3,5-triazine-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-(furan-2-ylmethyl)-6-morpholin-4-yl-2-N-(4-propan-2-yl
phenyl)-1,3,5-triazine-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 "N4-(furan-2-ylmethyl)-6-morpholin-4-yl-N2-(4-propan-2-ylph
enyl)-1,3,5-triazine-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 "(4-cumidino-6-morpholino-s-triazin-2-yl)-(2-furfuryl)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/C21H26N6O2/c1-15(2)16-5-7-17(8-6-16)23-20-24-19(2
2-14-18-4-3-11-29-18)25-21(26-20)27-9-12-28-13-10-27/h3-8,11,15H,9-10,12-14H2,
1-2H3,(H2,22,23,24,25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "HXLGBQLQPXTICB-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "394.21172409"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C21H26N6O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "394.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC3=CC=CO3)N4CCOCC4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=CC=C(C=C1)NC2=NC(=NC(=N2)NCC3=CC=CO3)N4CCOCC4"
},
{
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 { 883, 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 "394.21172409"
}
},
count {
heavy-atom 29,
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
}
}
}