PC-Compounds ::= {
{
id {
id cid 58065812
},
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,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
element {
f,
f,
n,
n,
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,
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,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
28,
30,
32,
33,
33,
34
},
aid2 {
28,
30,
11,
12,
40,
13,
24,
58,
9,
25,
33,
24,
31,
29,
31,
61,
31,
32,
10,
34,
14,
17,
18,
15,
19,
20,
14,
15,
35,
36,
37,
38,
39,
21,
22,
23,
41,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
22,
42,
43,
44,
45,
25,
26,
30,
27,
28,
59,
29,
60,
29,
32,
62,
34,
63,
64
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
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,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64
},
conformers {
{
x {
{ 73301, 10, -4 },
{ 55981, 10, -4 },
{ 3866, 10, -3 },
{ 3866, 10, -3 },
{ 73301, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 81391, 10, -4 },
{ 78301, 10, -4 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 90622, 10, -4 },
{ 2, 10, 0 },
{ 25, 10, -1 },
{ 5732, 10, -3 },
{ 5232, 10, -3 },
{ 100622, 10, -4 },
{ 95622, 10, -4 },
{ 81962, 10, -4 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 64641, 10, -4 },
{ 73301, 10, -4 },
{ 64641, 10, -4 },
{ 55981, 10, -4 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 65211, 10, -4 },
{ 68301, 10, -4 },
{ 4403, 10, -3 },
{ 2788, 10, -3 },
{ 23894, 10, -4 },
{ 53426, 10, -4 },
{ 49441, 10, -4 },
{ 3866, 10, -3 },
{ 86238, 10, -4 },
{ 101698, 10, -4 },
{ 106448, 10, -4 },
{ 100371, 10, -4 },
{ 90872, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 19631, 10, -4 },
{ 219, 10, -2 },
{ 30369, 10, -4 },
{ 5732, 10, -3 },
{ 6352, 10, -3 },
{ 5732, 10, -3 },
{ 46951, 10, -4 },
{ 5542, 10, -3 },
{ 5769, 10, -3 },
{ 33291, 10, -4 },
{ 87331, 10, -4 },
{ 59272, 10, -4 },
{ 50611, 10, -4 },
{ 7001, 10, -3 },
{ 59315, 10, -4 },
{ 64657, 10, -4 }
},
y {
{ 406, 10, -4 },
{ -29594, 10, -4 },
{ -49594, 10, -4 },
{ -19594, 10, -4 },
{ 40406, 10, -4 },
{ -4594, 10, -4 },
{ 10406, 10, -4 },
{ -4594, 10, -4 },
{ 46284, 10, -4 },
{ 55794, 10, -4 },
{ -44594, 10, -4 },
{ -44594, 10, -4 },
{ -29594, 10, -4 },
{ -34594, 10, -4 },
{ -34594, 10, -4 },
{ 30406, 10, -4 },
{ -44594, 10, -4 },
{ -53254, 10, -4 },
{ -44594, 10, -4 },
{ -53254, 10, -4 },
{ 30406, 10, -4 },
{ 39066, 10, -4 },
{ 25406, 10, -4 },
{ -14594, 10, -4 },
{ 30406, 10, -4 },
{ 15406, 10, -4 },
{ 25406, 10, -4 },
{ 10406, 10, -4 },
{ 15406, 10, -4 },
{ -19594, 10, -4 },
{ 406, 10, -4 },
{ -14594, 10, -4 },
{ 46284, 10, -4 },
{ 55794, 10, -4 },
{ -26494, 10, -4 },
{ -28768, 10, -4 },
{ -35671, 10, -4 },
{ -35671, 10, -4 },
{ -28768, 10, -4 },
{ -55794, 10, -4 },
{ 3479, 10, -3 },
{ 243, 10, -2 },
{ 32526, 10, -4 },
{ 43051, 10, -4 },
{ 43051, 10, -4 },
{ -38394, 10, -4 },
{ -44594, 10, -4 },
{ -50794, 10, -4 },
{ -50155, 10, -4 },
{ -58624, 10, -4 },
{ -56354, 10, -4 },
{ -50794, 10, -4 },
{ -44594, 10, -4 },
{ -38394, 10, -4 },
{ -56354, 10, -4 },
{ -58624, 10, -4 },
{ -50155, 10, -4 },
{ -16494, 10, -4 },
{ 12306, 10, -4 },
{ 28506, 10, -4 },
{ 13506, 10, -4 },
{ -17694, 10, -4 },
{ 44368, 10, -4 },
{ 6081, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
8,
8,
9,
10,
23,
23,
24,
25,
26,
27,
28,
30,
33
},
aid2 {
9,
33,
24,
31,
31,
32,
10,
34,
25,
26,
30,
27,
28,
29,
29,
32,
34
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 689, 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 9
},
{
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 3
},
{
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 '00000371E07BC1800000000000000000000018000001600000003C58
8000000000000001F000001D00180000000DA8C11A0C3FF096C81000A2023667640082842D3192
A019D8A03874988868E2C0D9D1942408689002C8C8271080C00E88000000040200001000000008
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 "N2-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluor
o-N4-(2,2,6,6-tetramethyl-4-piperidyl)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 "N2-[4-cyclopropyl-2-fluoro-5-(1-triazolyl)phenyl]-5-fluoro
-N4-(2,2,6,6-tetramethyl-4-piperidinyl)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 "2-N-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]
-5-fluoro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)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 "2-N-[4-cyclopropyl-2-fluoro-5-(triazol-1-yl)phenyl]-5-fluo
ro-4-N-(2,2,6,6-tetramethylpiperidin-4-yl)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 "N2-[4-cyclopropyl-2-fluoranyl-5-(1,2,3-triazol-1-yl)phenyl
]-5-fluoranyl-N4-(2,2,6,6-tetramethylpiperidin-4-yl)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-cyclopropyl-2-fluoro-5-(triazol-1-yl)anilino]-5-fluo
ro-pyrimidin-4-yl]-(2,2,6,6-tetramethyl-4-piperidyl)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/C24H30F2N8/c1-23(2)11-15(12-24(3,4)32-23)29-21-18
(26)13-27-22(31-21)30-19-10-20(34-8-7-28-33-34)16(9-17(19)25)14-5-6-14/h7-10,1
3-15,32H,5-6,11-12H2,1-4H3,(H2,27,29,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "PNQIRUJDWUSZGQ-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 { 43, 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 "468.25614932"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H30F2N8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.5"
},
{
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(CC(N1)(C)C)NC2=NC(=NC=C2F)NC3=C(C=C(C(=C3)N4C=CN=N4
)C5CC5)F)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(CC(N1)(C)C)NC2=NC(=NC=C2F)NC3=C(C=C(C(=C3)N4C=CN=N4
)C5CC5)F)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 { 926, 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 "468.25614932"
}
},
count {
heavy-atom 34,
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
}
}
}