PC-Compounds ::= {
{
id {
id cid 19009708
},
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
},
element {
f,
f,
f,
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,
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,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
11,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
24,
24,
25,
25,
25,
26,
26,
27,
28,
28,
29,
29,
31
},
aid2 {
32,
32,
32,
13,
15,
39,
15,
27,
23,
27,
9,
30,
10,
30,
10,
52,
12,
16,
33,
34,
15,
23,
14,
35,
36,
19,
20,
25,
37,
38,
18,
21,
22,
24,
26,
21,
40,
22,
41,
42,
43,
44,
28,
30,
45,
46,
47,
29,
48,
32,
31,
49,
31,
50,
51
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
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
},
conformers {
{
x {
{ 111603, 10, -4 },
{ 115263, 10, -4 },
{ 101603, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 47026, 10, -4 },
{ 55116, 10, -4 },
{ 56808, 10, -4 },
{ 61808, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 106603, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 78067, 10, -4 },
{ 74082, 10, -4 },
{ 66592, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 89282, 10, -4 },
{ 66401, 10, -4 },
{ 57932, 10, -4 },
{ 60201, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 59329, 10, -4 }
},
y {
{ 22504, 10, -4 },
{ 8844, 10, -4 },
{ 5184, 10, -4 },
{ 13844, 10, -4 },
{ 13844, 10, -4 },
{ 28844, 10, -4 },
{ -41101, 10, -4 },
{ -27088, 10, -4 },
{ -4318, 10, -3 },
{ -3452, 10, -3 },
{ 33844, 10, -4 },
{ 28844, 10, -4 },
{ 3844, 10, -4 },
{ -1156, 10, -4 },
{ 18844, 10, -4 },
{ 43844, 10, -4 },
{ -11156, 10, -4 },
{ -16156, 10, -4 },
{ -11156, 10, -4 },
{ 3844, 10, -4 },
{ -16156, 10, -4 },
{ -1156, 10, -4 },
{ 33844, 10, -4 },
{ -26156, 10, -4 },
{ 48844, 10, -4 },
{ -11156, 10, -4 },
{ 18844, 10, -4 },
{ -31156, 10, -4 },
{ -16156, 10, -4 },
{ -31156, 10, -4 },
{ -26156, 10, -4 },
{ 13844, 10, -4 },
{ 34921, 10, -4 },
{ 28018, 10, -4 },
{ -1982, 10, -4 },
{ 4921, 10, -4 },
{ 42768, 10, -4 },
{ 4967, 10, -3 },
{ 16944, 10, -4 },
{ -14256, 10, -4 },
{ 10044, 10, -4 },
{ -22356, 10, -4 },
{ 1944, 10, -4 },
{ 40044, 10, -4 },
{ 54214, 10, -4 },
{ 51944, 10, -4 },
{ 43475, 10, -4 },
{ -4956, 10, -4 },
{ -37356, 10, -4 },
{ -13056, 10, -4 },
{ -29256, 10, -4 },
{ -48844, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
8,
8,
9,
12,
12,
14,
14,
17,
17,
18,
18,
19,
20,
24,
26,
28,
29
},
aid2 {
15,
27,
23,
27,
9,
30,
10,
30,
10,
15,
23,
19,
20,
21,
22,
24,
26,
21,
22,
28,
29,
31,
31
}
}
}
}
}
},
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 { 57, 10, 1 }
},
{
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 9
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
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 '00000371E07B81800000000000000000000000000001600000003C60
8000000000000001F400001D00180000000C00C11B143FB096CA1000A2023267640082802B3100
A01DF8A02844988828A2C0D951842408688002C8C8271080C00EC0000000001000008000000000
200000000000000000'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-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-
2-(trifluoromethyl)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 "2021.10.14"
},
value sval "5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-
2-(trifluoromethyl)-4-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 "5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]p
henyl]methyl]-2-(trifluoromethyl)pyrimidin-4-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 "5-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-
2-(trifluoromethyl)pyrimidin-4-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 "5-propyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]
methyl]-2-(trifluoromethyl)pyrimidin-4-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-propyl-2-(trifluoromethyl)pyrimidin-4-yl]-[4-[2-(2H-tet
razol-5-yl)phenyl]benzyl]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/C22H20F3N7/c1-2-5-16-13-27-21(22(23,24)25)28-19(1
6)26-12-14-8-10-15(11-9-14)17-6-3-4-7-18(17)20-29-31-32-30-20/h3-4,6-11,13H,2,
5,12H2,1H3,(H,26,27,28)(H,29,30,31,32)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XYEUWUIQFFIDQY-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 { 51, 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 "439.17322815"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H20F3N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "439.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCC1=CN=C(N=C1NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C(F)(F)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 { 923, 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 "439.17322815"
}
},
count {
heavy-atom 32,
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
}
}
}