PC-Compounds ::= {
{
id {
id cid 19791763
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
23,
23,
24,
25,
25,
25,
26,
26,
27,
27,
28,
28,
29,
29,
31
},
aid2 {
11,
14,
40,
14,
15,
15,
24,
23,
55,
56,
7,
30,
8,
30,
8,
57,
10,
12,
32,
33,
15,
34,
35,
13,
36,
37,
25,
38,
39,
19,
20,
16,
23,
24,
18,
21,
22,
26,
27,
21,
41,
22,
42,
43,
44,
45,
46,
47,
48,
49,
50,
28,
30,
29,
51,
31,
52,
31,
53,
54
},
order {
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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 {
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 71962, 10, -4 },
{ 55116, 10, -4 },
{ 47026, 10, -4 },
{ 61808, 10, -4 },
{ 56808, 10, -4 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 71962, 10, -4 },
{ 123923, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 132583, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 2, 10, 0 },
{ 119248, 10, -4 },
{ 111278, 10, -4 },
{ 102617, 10, -4 },
{ 110588, 10, -4 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 119938, 10, -4 },
{ 127908, 10, -4 },
{ 66592, 10, -4 },
{ 68671, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 40611, 10, -4 },
{ 65856, 10, -4 },
{ 69841, 10, -4 },
{ 89282, 10, -4 },
{ 135683, 10, -4 },
{ 137953, 10, -4 },
{ 129483, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 66592, 10, -4 },
{ 77331, 10, -4 },
{ 67974, 10, -4 }
},
y {
{ 11962, 10, -4 },
{ 11962, 10, -4 },
{ 26962, 10, -4 },
{ 41962, 10, -4 },
{ -2897, 10, -3 },
{ -42983, 10, -4 },
{ -36402, 10, -4 },
{ -45062, 10, -4 },
{ 16962, 10, -4 },
{ 11962, 10, -4 },
{ 1962, 10, -4 },
{ 11962, 10, -4 },
{ -3038, 10, -4 },
{ 16962, 10, -4 },
{ 16962, 10, -4 },
{ 26962, 10, -4 },
{ -13038, 10, -4 },
{ -18038, 10, -4 },
{ -13038, 10, -4 },
{ 1962, 10, -4 },
{ -18038, 10, -4 },
{ -3038, 10, -4 },
{ 31962, 10, -4 },
{ 31962, 10, -4 },
{ 16962, 10, -4 },
{ -28038, 10, -4 },
{ -13038, 10, -4 },
{ -33038, 10, -4 },
{ -18038, 10, -4 },
{ -33038, 10, -4 },
{ -28038, 10, -4 },
{ 21712, 10, -4 },
{ 21712, 10, -4 },
{ 7213, 10, -4 },
{ 7213, 10, -4 },
{ -3864, 10, -4 },
{ 3039, 10, -4 },
{ 7213, 10, -4 },
{ 7213, 10, -4 },
{ 15062, 10, -4 },
{ -16138, 10, -4 },
{ 8162, 10, -4 },
{ -24238, 10, -4 },
{ 62, 10, -4 },
{ 33039, 10, -4 },
{ 26136, 10, -4 },
{ 38162, 10, -4 },
{ 11593, 10, -4 },
{ 20062, 10, -4 },
{ 22332, 10, -4 },
{ -6838, 10, -4 },
{ -39238, 10, -4 },
{ -14938, 10, -4 },
{ -31138, 10, -4 },
{ 45062, 10, -4 },
{ 45062, 10, -4 },
{ -35754, 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 {
2,
2,
3,
3,
5,
5,
6,
6,
7,
13,
13,
14,
16,
17,
17,
18,
18,
19,
20,
26,
27,
28,
29
},
aid2 {
14,
15,
15,
24,
7,
30,
8,
30,
8,
19,
20,
16,
24,
21,
22,
26,
27,
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 { 512, 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 7
},
{
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 '00000371E07BC0000000000000000000000000000001600000003C60
8000000000000001F400001C00180000000C00C11B043FB096CA1000A2023267640082802B3100
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 "5-(aminomethyl)-2-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]
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 "5-(aminomethyl)-2-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]
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 "5-(aminomethyl)-2-butyl-N-[[4-[2-(2H-tetrazo
l-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 "5-(aminomethyl)-2-butyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]
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 "5-(aminomethyl)-2-butyl-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 "[5-(aminomethyl)-2-butyl-pyrimidin-4-yl]-[4-[2-(2H-tetrazo
l-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/C23H26N8/c1-2-3-8-21-25-15-18(13-24)22(27-21)26-1
4-16-9-11-17(12-10-16)19-6-4-5-7-20(19)23-28-30-31-29-23/h4-7,9-12,15H,2-3,8,1
3-14,24H2,1H3,(H,25,26,27)(H,28,29,30,31)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "WMTYEKAOCZSGOV-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 { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.22804286"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H26N8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "414.5"
},
{
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)CN"
},
{
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)CN"
},
{
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 { 118, 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 "414.22804286"
}
},
count {
heavy-atom 31,
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
}
}
}