PC-Compounds ::= {
{
id {
id cid 71204031
},
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
},
element {
f,
f,
f,
n,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
15,
15,
17,
17,
18,
19,
19,
20,
21,
21,
22,
24,
24,
25,
25,
26
},
aid2 {
16,
16,
16,
9,
14,
28,
14,
20,
20,
22,
23,
26,
23,
41,
42,
10,
12,
27,
11,
13,
15,
16,
29,
30,
31,
17,
32,
19,
18,
33,
18,
34,
35,
22,
36,
21,
23,
24,
37,
25,
38,
26,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 4,
top 12,
bottom 10,
below 27,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 4, 10, 0 },
{ 3, 10, 0 },
{ 2, 10, 0 },
{ 55981, 10, -4 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 107942, 10, -4 },
{ 99282, 10, -4 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 3, 10, 0 },
{ 4732, 10, -3 },
{ 3866, 10, -3 },
{ 64641, 10, -4 },
{ 2134, 10, -3 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 2134, 10, -3 },
{ 64641, 10, -4 },
{ 81962, 10, -4 },
{ 90622, 10, -4 },
{ 73301, 10, -4 },
{ 99282, 10, -4 },
{ 90622, 10, -4 },
{ 99282, 10, -4 },
{ 107942, 10, -4 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 5352, 10, -3 },
{ 4732, 10, -3 },
{ 4112, 10, -3 },
{ 4403, 10, -3 },
{ 1597, 10, -3 },
{ 3, 10, 0 },
{ 1597, 10, -3 },
{ 59272, 10, -4 },
{ 73301, 10, -4 },
{ 85252, 10, -4 },
{ 99282, 10, -4 },
{ 113312, 10, -4 },
{ 104651, 10, -4 },
{ 93913, 10, -4 }
},
y {
{ 1, 10, 0 },
{ 2, 10, 0 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 0, 10, 0 },
{ -5, 10, -1 },
{ 0, 10, 0 },
{ 1, 10, 0 },
{ -15, 10, -1 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ 1, 10, 0 },
{ -0, 10, 0 },
{ -5, 10, -1 },
{ 15, 10, -1 },
{ -0, 10, 0 },
{ -15, 10, -1 },
{ -2, 10, 0 },
{ -15, 10, -1 },
{ -62, 10, -2 },
{ -112, 10, -2 },
{ 1, 10, 0 },
{ 162, 10, -2 },
{ 1, 10, 0 },
{ -181, 10, -2 },
{ -19, 10, -2 },
{ -262, 10, -2 },
{ -181, 10, -2 },
{ 131, 10, -2 },
{ 212, 10, -2 },
{ -181, 10, -2 },
{ -262, 10, -2 },
{ -181, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
9,
10,
10,
11,
13,
14,
15,
17,
19,
21,
21,
24,
25
},
aid2 {
14,
20,
20,
22,
23,
26,
4,
11,
13,
15,
17,
19,
18,
18,
22,
23,
24,
25,
26
}
}
}
}
}
},
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 { 447, 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 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 4
},
{
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 '00000371E07B81800000000000000000000000000000000000003C58
8000000000000001F000001D00100000000C28C11B143FB096C81000A002326764008280293102
A009D8A03864988828E2C0D9D1842408689002C8C8271080800E80000000001000000000000000
200000000000000000'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 "2-(2-amino-3-pyridyl)-N-[(1S)-1-[2-(trifluoromethyl)phenyl
]ethyl]pyrimidin-4-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 "2-(2-amino-3-pyridinyl)-N-[(1S)-1-[2-(trifluoromethyl)phen
yl]ethyl]-4-pyrimidinamine"
},
{
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-(2-aminopyridin-3-yl)-N-[(1S)-1-[2-(triflu
oromethyl)phenyl]ethyl]pyrimidin-4-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 "2-(2-aminopyridin-3-yl)-N-[(1S)-1-[2-(trifluoromethyl)phen
yl]ethyl]pyrimidin-4-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 "2-(2-azanylpyridin-3-yl)-N-[(1S)-1-[2-(trifluoromethyl)phe
nyl]ethyl]pyrimidin-4-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 "[2-(2-amino-3-pyridyl)pyrimidin-4-yl]-[(1S)-1-[2-(trifluor
omethyl)phenyl]ethyl]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/C18H16F3N5/c1-11(12-5-2-3-7-14(12)18(19,20)21)25-
15-8-10-24-17(26-15)13-6-4-9-23-16(13)22/h2-11H,1H3,(H2,22,23)(H,24,25,26)/t11
-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LUELFBFDFSDHIE-NSHDSACASA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 35, 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 "359.13578002"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H16F3N5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "359.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C1=CC=CC=C1C(F)(F)F)NC2=NC(=NC=C2)C3=C(N=CC=C3)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](C1=CC=CC=C1C(F)(F)F)NC2=NC(=NC=C2)C3=C(N=CC=C3)N"
},
{
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 { 767, 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 "359.13578002"
}
},
count {
heavy-atom 26,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}