PC-Compounds ::= {
{
id {
id cid 19792003
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
25,
26,
26,
27,
27,
29,
30,
30,
30
},
aid2 {
8,
10,
13,
13,
24,
24,
25,
6,
28,
7,
28,
7,
55,
9,
31,
32,
12,
33,
34,
11,
35,
36,
14,
15,
17,
37,
38,
21,
18,
39,
19,
40,
18,
19,
20,
41,
42,
43,
44,
45,
22,
23,
25,
46,
26,
28,
27,
47,
30,
48,
29,
49,
29,
50,
51,
52,
53,
54
},
order {
single,
single,
single,
double,
single,
double,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 98512, 10, -4 },
{ 114693, 10, -4 },
{ 101603, 10, -4 },
{ 111603, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 45981, 10, -4 },
{ 106603, 10, -4 },
{ 97942, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 115263, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 2, 10, 0 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 66592, 10, -4 },
{ 80622, 10, -4 },
{ 3422, 10, -3 },
{ 31951, 10, -4 },
{ 4042, 10, -3 },
{ 80622, 10, -4 },
{ 94651, 10, -4 },
{ 5135, 10, -3 },
{ 92573, 10, -4 },
{ 3732, 10, -3 },
{ 120632, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 97958, 10, -4 }
},
y {
{ 4798, 10, -4 },
{ 4798, 10, -4 },
{ 19798, 10, -4 },
{ 10676, 10, -4 },
{ 10676, 10, -4 },
{ 20186, 10, -4 },
{ 20186, 10, -4 },
{ -5202, 10, -4 },
{ -10202, 10, -4 },
{ 9798, 10, -4 },
{ 4798, 10, -4 },
{ -20202, 10, -4 },
{ 9798, 10, -4 },
{ -5202, 10, -4 },
{ 9798, 10, -4 },
{ -5202, 10, -4 },
{ -25202, 10, -4 },
{ -10202, 10, -4 },
{ 4798, 10, -4 },
{ -10202, 10, -4 },
{ 19798, 10, -4 },
{ -5202, 10, -4 },
{ -20202, 10, -4 },
{ 9798, 10, -4 },
{ 24798, 10, -4 },
{ -10202, 10, -4 },
{ -25202, 10, -4 },
{ 4798, 10, -4 },
{ -20202, 10, -4 },
{ 4798, 10, -4 },
{ -11028, 10, -4 },
{ -4126, 10, -4 },
{ -4376, 10, -4 },
{ -11279, 10, -4 },
{ 14547, 10, -4 },
{ 14547, 10, -4 },
{ -26028, 10, -4 },
{ -19126, 10, -4 },
{ -8302, 10, -4 },
{ 15998, 10, -4 },
{ -19833, 10, -4 },
{ -28302, 10, -4 },
{ -30572, 10, -4 },
{ -16402, 10, -4 },
{ 7898, 10, -4 },
{ 22898, 10, -4 },
{ -23302, 10, -4 },
{ 30998, 10, -4 },
{ -7102, 10, -4 },
{ -31402, 10, -4 },
{ -23302, 10, -4 },
{ 10167, 10, -4 },
{ 1698, 10, -4 },
{ -572, 10, -4 },
{ 25202, 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,
4,
4,
5,
5,
6,
11,
11,
13,
14,
15,
16,
16,
20,
20,
21,
22,
23,
26,
27
},
aid2 {
13,
24,
24,
25,
6,
28,
7,
28,
7,
14,
15,
21,
18,
19,
18,
19,
22,
23,
25,
26,
27,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 496, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value ival 8
},
{
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 "2021.05.07"
},
value binary '00000371E07B80000000000000000000000000000001600000003C60
8000000000000001F400001C00180000000C00C11B043FB0970A1000A2023267640082802B3102
A01DF8203864988828A2C0D951842408688002C888271080C00EC0000000001000008000000000
200000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-butyl-2-methyl-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 "2021.05.07"
},
value sval "N-butyl-2-methyl-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 "2021.05.07"
},
value sval "N-butyl-2-methyl-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 "2021.05.07"
},
value sval "N-butyl-2-methyl-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 "2021.05.07"
},
value sval "N-butyl-2-methyl-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 "2021.05.07"
},
value sval "butyl-(2-methylpyrimidin-4-yl)-[4-[2-(2H-tetrazol-5-yl)phe
nyl]benzyl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H25N7/c1-3-4-15-30(22-13-14-24-17(2)25-22)16-1
8-9-11-19(12-10-18)20-7-5-6-8-21(20)23-26-28-29-27-23/h5-14H,3-4,15-16H2,1-2H3
,(H,26,27,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DNNZFCHECGDAFT-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.21714383"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H25N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC(=NC=C4)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC(=NC=C4)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 835, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "399.21714383"
}
},
count {
heavy-atom 30,
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
}
}
}