PC-Compounds ::= {
{
id {
id cid 5281875
},
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
},
element {
f,
f,
f,
f,
f,
f,
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,
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,
4,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
29,
30,
31,
32,
33
},
aid2 {
34,
34,
34,
35,
35,
35,
12,
16,
46,
13,
16,
10,
16,
47,
17,
12,
13,
14,
15,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
18,
19,
20,
48,
21,
49,
22,
50,
23,
51,
24,
26,
25,
27,
30,
52,
31,
53,
32,
54,
33,
55,
30,
32,
34,
31,
33,
35,
56,
57,
58,
59
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
planar {
left 18,
ltop 17,
lbottom 48,
right 20,
rtop 50,
rbottom 22,
parity opposite,
type planar
},
planar {
left 19,
ltop 17,
lbottom 49,
right 21,
rtop 51,
rbottom 23,
parity opposite,
type planar
}
},
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
},
conformers {
{
x {
{ 120263, 10, -4 },
{ 133923, 10, -4 },
{ 130263, 10, -4 },
{ 81962, 10, -4 },
{ 91962, 10, -4 },
{ 71962, 10, -4 },
{ 3866, 10, -3 },
{ 4732, 10, -3 },
{ 55981, 10, -4 },
{ 64641, 10, -4 },
{ 3, 10, 0 },
{ 3, 10, 0 },
{ 3866, 10, -3 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 4732, 10, -3 },
{ 73301, 10, -4 },
{ 81962, 10, -4 },
{ 73301, 10, -4 },
{ 90622, 10, -4 },
{ 81962, 10, -4 },
{ 99282, 10, -4 },
{ 81962, 10, -4 },
{ 107942, 10, -4 },
{ 73301, 10, -4 },
{ 99282, 10, -4 },
{ 90622, 10, -4 },
{ 116603, 10, -4 },
{ 81962, 10, -4 },
{ 116603, 10, -4 },
{ 73301, 10, -4 },
{ 107942, 10, -4 },
{ 90622, 10, -4 },
{ 125263, 10, -4 },
{ 81962, 10, -4 },
{ 23894, 10, -4 },
{ 2788, 10, -3 },
{ 42646, 10, -4 },
{ 34675, 10, -4 },
{ 30369, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 2, 10, 0 },
{ 138, 10, -2 },
{ 2, 10, 0 },
{ 3866, 10, -3 },
{ 55981, 10, -4 },
{ 81962, 10, -4 },
{ 67932, 10, -4 },
{ 90622, 10, -4 },
{ 87331, 10, -4 },
{ 107942, 10, -4 },
{ 67932, 10, -4 },
{ 93913, 10, -4 },
{ 95991, 10, -4 },
{ 121972, 10, -4 },
{ 67932, 10, -4 },
{ 107942, 10, -4 },
{ 95991, 10, -4 }
},
y {
{ 4683, 10, -3 },
{ 4317, 10, -3 },
{ 2951, 10, -3 },
{ -4683, 10, -3 },
{ -3683, 10, -3 },
{ -3683, 10, -3 },
{ 1817, 10, -3 },
{ 3317, 10, -3 },
{ 1817, 10, -3 },
{ 2317, 10, -3 },
{ 3317, 10, -3 },
{ 2317, 10, -3 },
{ 3817, 10, -3 },
{ 4183, 10, -3 },
{ 3317, 10, -3 },
{ 2317, 10, -3 },
{ 1817, 10, -3 },
{ 2317, 10, -3 },
{ 817, 10, -3 },
{ 1817, 10, -3 },
{ 317, 10, -3 },
{ 2317, 10, -3 },
{ -683, 10, -3 },
{ 1817, 10, -3 },
{ -1183, 10, -3 },
{ 3317, 10, -3 },
{ -1183, 10, -3 },
{ 3317, 10, -3 },
{ -2683, 10, -3 },
{ 2317, 10, -3 },
{ -2183, 10, -3 },
{ 3817, 10, -3 },
{ -2183, 10, -3 },
{ 3817, 10, -3 },
{ -3683, 10, -3 },
{ 24247, 10, -4 },
{ 17344, 10, -4 },
{ 42919, 10, -4 },
{ 42919, 10, -4 },
{ 4493, 10, -3 },
{ 472, 10, -2 },
{ 3873, 10, -3 },
{ 3937, 10, -3 },
{ 3317, 10, -3 },
{ 2697, 10, -3 },
{ 1197, 10, -3 },
{ 1197, 10, -3 },
{ 2937, 10, -3 },
{ 507, 10, -3 },
{ 1197, 10, -3 },
{ 627, 10, -3 },
{ 1197, 10, -3 },
{ -873, 10, -3 },
{ 3627, 10, -3 },
{ -873, 10, -3 },
{ 2007, 10, -3 },
{ -2493, 10, -3 },
{ 4437, 10, -3 },
{ -2493, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
22,
22,
23,
23,
24,
25,
26,
27,
28,
28,
29,
29
},
aid2 {
24,
26,
25,
27,
30,
31,
32,
33,
30,
32,
31,
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 { 763, 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 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 '00000371E07B81C00000000000000000000000000000000000003060
80000000000000014000001D00180000000E08C11814330082E20000A003206224001200012000
000D88801800988820228059108420003088020888070080000E40000000000000008000000000
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 "5,5-dimethyl-N-[[(E)-3-[4-(trifluoromethyl)phenyl]-1-[(E)-
2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylidene]amino]-4,6-dihydro-1H-pyri
midin-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 "N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-di
en-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-amine"
},
{
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 "N-[[(1E,4E)-1,5-bis[4-(trifluoromethy
l)phenyl]penta-1,4-dien-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-py
rimidin-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 "N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-di
en-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-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 "N-[[(1E,4E)-1,5-bis[4-(trifluoromethyl)phenyl]penta-1,4-di
en-3-ylidene]amino]-5,5-dimethyl-4,6-dihydro-1H-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 "(5,5-dimethyl-4,6-dihydro-1H-pyrimidin-2-yl)-[[(E)-3-[4-(t
rifluoromethyl)phenyl]-1-[(E)-2-[4-(trifluoromethyl)phenyl]vinyl]prop-2-enylid
ene]amino]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/C25H24F6N4/c1-23(2)15-32-22(33-16-23)35-34-21(13-
7-17-3-9-19(10-4-17)24(26,27)28)14-8-18-5-11-20(12-6-18)25(29,30)31/h3-14H,15-
16H2,1-2H3,(H2,32,33,35)/b13-7+,14-8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "IQVNEKKDSLOHHK-FNCQTZNRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 64, 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 "494.19051575"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C25H24F6N4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "494.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CNC(=NC1)NN=C(C=CC2=CC=C(C=C2)C(F)(F)F)C=CC3=CC=C(C=C3
)C(F)(F)F)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1(CN=C(NC1)NN=C(/C=C/C2=CC=C(C=C2)C(F)(F)F)/C=C/C3=CC=C(
C=C3)C(F)(F)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 "2021.10.14"
},
value fval { 488, 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 "494.19051575"
}
},
count {
heavy-atom 35,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}