PC-Compounds ::= {
{
id {
id cid 19821730
},
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
},
element {
n,
n,
n,
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,
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,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
12,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30,
30,
32,
32,
34
},
aid2 {
15,
19,
43,
17,
19,
17,
28,
8,
31,
10,
31,
9,
33,
11,
33,
10,
56,
11,
57,
13,
14,
35,
36,
17,
37,
38,
26,
39,
40,
16,
41,
42,
21,
22,
20,
24,
25,
23,
27,
29,
24,
44,
25,
45,
28,
31,
46,
47,
48,
49,
50,
30,
33,
51,
32,
52,
34,
53,
34,
54,
55
},
order {
single,
single,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
53,
54,
55,
56,
57
},
conformers {
{
x {
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 106032, 10, -4 },
{ 89852, 10, -4 },
{ 3675, 10, -3 },
{ 2057, 10, -3 },
{ 102942, 10, -4 },
{ 3366, 10, -3 },
{ 92942, 10, -4 },
{ 2366, 10, -3 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 97942, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 115263, 10, -4 },
{ 2866, 10, -3 },
{ 106603, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 112708, 10, -4 },
{ 108723, 10, -4 },
{ 91836, 10, -4 },
{ 95822, 10, -4 },
{ 100497, 10, -4 },
{ 104482, 10, -4 },
{ 67976, 10, -4 },
{ 75947, 10, -4 },
{ 80622, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 112163, 10, -4 },
{ 120632, 10, -4 },
{ 118363, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 106587, 10, -4 },
{ 37304, 10, -4 }
},
y {
{ 9798, 10, -4 },
{ -5202, 10, -4 },
{ -5202, 10, -4 },
{ 25676, 10, -4 },
{ 25676, 10, -4 },
{ 392, 10, -3 },
{ 392, 10, -3 },
{ 35186, 10, -4 },
{ -5591, 10, -4 },
{ 35186, 10, -4 },
{ -5591, 10, -4 },
{ -25202, 10, -4 },
{ -20202, 10, -4 },
{ -35202, 10, -4 },
{ 4798, 10, -4 },
{ 9798, 10, -4 },
{ -10202, 10, -4 },
{ 19798, 10, -4 },
{ 4798, 10, -4 },
{ 24798, 10, -4 },
{ 19798, 10, -4 },
{ 4798, 10, -4 },
{ 9798, 10, -4 },
{ 24798, 10, -4 },
{ 9798, 10, -4 },
{ -40202, 10, -4 },
{ 19798, 10, -4 },
{ 4798, 10, -4 },
{ 34798, 10, -4 },
{ 24798, 10, -4 },
{ 19798, 10, -4 },
{ 39798, 10, -4 },
{ 9798, 10, -4 },
{ 34798, 10, -4 },
{ -26279, 10, -4 },
{ -19376, 10, -4 },
{ -19126, 10, -4 },
{ -26028, 10, -4 },
{ -34126, 10, -4 },
{ -41028, 10, -4 },
{ 48, 10, -4 },
{ 48, 10, -4 },
{ 15998, 10, -4 },
{ 22898, 10, -4 },
{ -1402, 10, -4 },
{ 30998, 10, -4 },
{ 6698, 10, -4 },
{ -45572, 10, -4 },
{ -43302, 10, -4 },
{ -34833, 10, -4 },
{ 7898, 10, -4 },
{ 37898, 10, -4 },
{ 21698, 10, -4 },
{ 45998, 10, -4 },
{ 37898, 10, -4 },
{ 40202, 10, -4 },
{ -10607, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
16,
16,
18,
18,
19,
20,
20,
21,
22,
23,
27,
29,
30,
32
},
aid2 {
17,
19,
17,
28,
8,
31,
10,
31,
9,
33,
11,
33,
10,
11,
21,
22,
24,
25,
23,
27,
29,
24,
25,
28,
30,
32,
34,
34
}
}
}
}
}
},
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 { 602, 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 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 3
},
{
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 9
},
{
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 '00000371E07BC000000000000000000000000000000162C000003C60
8000000000000001FC00001C00180000000C00C11B043FB096CA1000A2023267640082802B3100
A01DF8A03844988828A2C0D951842408688002C888271080C00EC0000000001000008000000000
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 "2-butyl-5-(2H-tetrazol-5-yl)-N-[[4-[2-(2H-tetrazol-5-yl)ph
enyl]phenyl]methyl]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 "2-butyl-5-(2H-tetrazol-5-yl)-N-[[4-[2-(2H-tetrazol-5-yl)ph
enyl]phenyl]methyl]-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 "2-butyl-5-(2H-tetrazol-5-yl)-N-[[4-[2-(2H
-tetrazol-5-yl)phenyl]phenyl]methyl]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 "2-butyl-5-(2H-tetrazol-5-yl)-N-[[4-[2-(2H-tetrazol-5-yl)ph
enyl]phenyl]methyl]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 "2-butyl-5-(2H-1,2,3,4-tetrazol-5-yl)-N-[[4-[2-(2H-1,2,3,4-
tetrazol-5-yl)phenyl]phenyl]methyl]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 "[2-butyl-5-(2H-tetrazol-5-yl)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/C23H23N11/c1-2-3-8-20-24-14-19(23-29-33-34-30-23)
21(26-20)25-13-15-9-11-16(12-10-15)17-6-4-5-7-18(17)22-27-31-32-28-22/h4-7,9-1
2,14H,2-3,8,13H2,1H3,(H,24,25,26)(H,27,28,31,32)(H,29,30,33,34)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "KIHFNEUYNHQXSW-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 { 38, 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 "453.21378978"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H23N11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "453.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=N
NN=N5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCCCC1=NC=C(C(=N1)NCC2=CC=C(C=C2)C3=CC=CC=C3C4=NNN=N4)C5=N
NN=N5"
},
{
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 { 147, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "453.21378978"
}
},
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
}
}
}