PC-Compounds ::= {
{
id {
id cid 69895287
},
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
},
element {
f,
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,
c,
c,
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,
2,
2,
3,
3,
3,
4,
4,
5,
5,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
29,
30,
30,
31,
31,
33
},
aid2 {
32,
6,
9,
16,
8,
14,
35,
12,
14,
6,
11,
14,
24,
10,
13,
34,
11,
12,
17,
18,
15,
19,
36,
37,
38,
20,
21,
22,
23,
25,
39,
26,
40,
24,
41,
28,
42,
29,
43,
30,
44,
31,
45,
46,
27,
47,
27,
48,
49,
32,
50,
32,
51,
33,
52,
33,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 3,
top 13,
bottom 10,
below 34,
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 71485, 10, -4 },
{ 33669, 10, -4 },
{ 77445, 10, -4 },
{ 60125, 10, -4 },
{ 31978, 10, -4 },
{ 26978, 10, -4 },
{ 68785, 10, -4 },
{ 86106, 10, -4 },
{ 42804, 10, -4 },
{ 94766, 10, -4 },
{ 41759, 10, -4 },
{ 51464, 10, -4 },
{ 86106, 10, -4 },
{ 68785, 10, -4 },
{ 4919, 10, -3 },
{ 3159, 10, -3 },
{ 94766, 10, -4 },
{ 103426, 10, -4 },
{ 51464, 10, -4 },
{ 47111, 10, -4 },
{ 58701, 10, -4 },
{ 39021, 10, -4 },
{ 22079, 10, -4 },
{ 60125, 10, -4 },
{ 103426, 10, -4 },
{ 112086, 10, -4 },
{ 112086, 10, -4 },
{ 54543, 10, -4 },
{ 66132, 10, -4 },
{ 36942, 10, -4 },
{ 2, 10, 0 },
{ 64053, 10, -4 },
{ 27431, 10, -4 },
{ 86106, 10, -4 },
{ 77445, 10, -4 },
{ 92305, 10, -4 },
{ 86106, 10, -4 },
{ 79906, 10, -4 },
{ 89396, 10, -4 },
{ 103426, 10, -4 },
{ 46095, 10, -4 },
{ 41215, 10, -4 },
{ 5999, 10, -3 },
{ 44918, 10, -4 },
{ 17472, 10, -4 },
{ 60125, 10, -4 },
{ 103426, 10, -4 },
{ 117456, 10, -4 },
{ 117456, 10, -4 },
{ 53254, 10, -4 },
{ 72029, 10, -4 },
{ 4155, 10, -3 },
{ 14103, 10, -4 },
{ 26142, 10, -4 }
},
y {
{ -35061, 10, -4 },
{ 5717, 10, -4 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ -10375, 10, -4 },
{ -1715, 10, -4 },
{ 16649, 10, -4 },
{ 6649, 10, -4 },
{ 1649, 10, -4 },
{ 1649, 10, -4 },
{ -8296, 10, -4 },
{ 6649, 10, -4 },
{ 16649, 10, -4 },
{ 6649, 10, -4 },
{ -14987, 10, -4 },
{ 15498, 10, -4 },
{ -8351, 10, -4 },
{ 6649, 10, -4 },
{ 16649, 10, -4 },
{ -24769, 10, -4 },
{ -11897, 10, -4 },
{ 2219, 10, -3 },
{ 18588, 10, -4 },
{ 21649, 10, -4 },
{ -13351, 10, -4 },
{ 1649, 10, -4 },
{ -8351, 10, -4 },
{ -3146, 10, -3 },
{ -18588, 10, -4 },
{ 31971, 10, -4 },
{ 2837, 10, -3 },
{ -2837, 10, -3 },
{ 35061, 10, -4 },
{ 449, 10, -4 },
{ -4551, 10, -4 },
{ 16649, 10, -4 },
{ 22849, 10, -4 },
{ 16649, 10, -4 },
{ -11451, 10, -4 },
{ 12849, 10, -4 },
{ 19749, 10, -4 },
{ -26685, 10, -4 },
{ -5833, 10, -4 },
{ 20274, 10, -4 },
{ 1444, 10, -3 },
{ 27849, 10, -4 },
{ -19551, 10, -4 },
{ 4749, 10, -4 },
{ -11451, 10, -4 },
{ -37524, 10, -4 },
{ -16672, 10, -4 },
{ 3612, 10, -3 },
{ 30286, 10, -4 },
{ 41126, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
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,
8,
9,
10,
10,
12,
15,
15,
16,
16,
17,
18,
19,
20,
21,
22,
23,
25,
26,
28,
29,
30,
31
},
aid2 {
6,
9,
12,
14,
6,
11,
14,
24,
3,
11,
17,
18,
19,
20,
21,
22,
23,
25,
26,
24,
28,
29,
30,
31,
27,
27,
32,
32,
33,
33
}
}
}
}
}
},
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 { 587, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 "2021.10.14"
},
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 "2021.10.14"
},
value binary '00000371E07B81000000000000000000000000000001600000003C60
C100000000000001F400001D00180000000C28C11E0C3FD096C81000A2033467640082842D3112
A019D8A03874988868E2C0D9D1942408689002C8C8271080C00E00000000000000000000000000
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 "4-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]-N-[(1S)-1-phe
nylethyl]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 "2021.10.14"
},
value sval "4-[5-(4-fluorophenyl)-3-phenyl-4-triazolyl]-N-[(1S)-1-phen
ylethyl]-2-pyrimidinamine"
},
{
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-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-N-[(1S)-1-phenylethyl]pyrimidin-2-amine"
},
{
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-[5-(4-fluorophenyl)-3-phenyltriazol-4-yl]-N-[(1S)-1-phen
ylethyl]pyrimidin-2-amine"
},
{
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 "4-[5-(4-fluorophenyl)-3-phenyl-1,2,3-triazol-4-yl]-N-[(1S)
-1-phenylethyl]pyrimidin-2-amine"
},
{
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-[5-(4-fluorophenyl)-3-phenyl-triazol-4-yl]pyrimidin-2-y
l]-[(1S)-1-phenylethyl]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/C26H21FN6/c1-18(19-8-4-2-5-9-19)29-26-28-17-16-23
(30-26)25-24(20-12-14-21(27)15-13-20)31-32-33(25)22-10-6-3-7-11-22/h2-18H,1H3,
(H,28,29,30)/t18-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "QVHDSJRYMHOWOV-SFHVURJKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 53, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.18117286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H21FN6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5=CC=C
(C=C5)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H](C1=CC=CC=C1)NC2=NC=CC(=N2)C3=C(N=NN3C4=CC=CC=C4)C5
=CC=C(C=C5)F"
},
{
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 { 685, 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 "436.18117286"
}
},
count {
heavy-atom 33,
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
}
}
}