PC-Compounds ::= {
{
id {
id cid 44211454
},
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
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
30,
31
},
aid2 {
10,
12,
15,
15,
26,
15,
27,
6,
29,
7,
29,
7,
58,
9,
10,
32,
33,
11,
34,
35,
36,
37,
13,
38,
39,
14,
40,
41,
16,
42,
43,
17,
18,
44,
45,
46,
20,
47,
21,
48,
20,
21,
22,
49,
50,
23,
24,
25,
29,
28,
51,
30,
52,
31,
53,
31,
54,
30,
55,
56,
57
},
order {
single,
single,
single,
double,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
56,
57,
58
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 89852, 10, -4 },
{ 106032, 10, -4 },
{ 92942, 10, -4 },
{ 102942, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 2866, 10, -3 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 89282, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 2, 10, 0 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 58626, 10, -4 },
{ 50656, 10, -4 },
{ 30781, 10, -4 },
{ 34766, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 85991, 10, -4 },
{ 71962, 10, -4 },
{ 83913, 10, -4 },
{ 111972, 10, -4 },
{ 14631, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 111972, 10, -4 },
{ 14631, 10, -4 },
{ 89298, 10, -4 }
},
y {
{ 12298, 10, -4 },
{ 12298, 10, -4 },
{ 27298, 10, -4 },
{ 18176, 10, -4 },
{ 18176, 10, -4 },
{ 27686, 10, -4 },
{ 27686, 10, -4 },
{ -2702, 10, -4 },
{ -12702, 10, -4 },
{ 2298, 10, -4 },
{ -17702, 10, -4 },
{ 17298, 10, -4 },
{ -27702, 10, -4 },
{ 12298, 10, -4 },
{ 17298, 10, -4 },
{ -32702, 10, -4 },
{ 17298, 10, -4 },
{ 2298, 10, -4 },
{ 2298, 10, -4 },
{ 12298, 10, -4 },
{ -2702, 10, -4 },
{ -2702, 10, -4 },
{ 2298, 10, -4 },
{ -12702, 10, -4 },
{ -2702, 10, -4 },
{ 17298, 10, -4 },
{ 32298, 10, -4 },
{ -17702, 10, -4 },
{ 12298, 10, -4 },
{ -12702, 10, -4 },
{ 27298, 10, -4 },
{ 3124, 10, -4 },
{ -3779, 10, -4 },
{ -18528, 10, -4 },
{ -11626, 10, -4 },
{ -3528, 10, -4 },
{ 3374, 10, -4 },
{ -11876, 10, -4 },
{ -18779, 10, -4 },
{ 22047, 10, -4 },
{ 22047, 10, -4 },
{ -33528, 10, -4 },
{ -26626, 10, -4 },
{ -27333, 10, -4 },
{ -35802, 10, -4 },
{ -38072, 10, -4 },
{ 23498, 10, -4 },
{ -802, 10, -4 },
{ 15398, 10, -4 },
{ -8902, 10, -4 },
{ -15802, 10, -4 },
{ 398, 10, -4 },
{ 14198, 10, -4 },
{ 38498, 10, -4 },
{ -23902, 10, -4 },
{ -15802, 10, -4 },
{ 30398, 10, -4 },
{ 32702, 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,
14,
14,
17,
18,
19,
19,
22,
22,
23,
24,
25,
26,
27,
28
},
aid2 {
15,
26,
15,
27,
6,
29,
7,
29,
7,
17,
18,
20,
21,
20,
21,
23,
24,
25,
28,
30,
31,
31,
30
}
}
}
}
}
},
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 { 49, 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 "2021.05.07"
},
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 10
},
{
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
8000000000000001F400001C00180000000C00C11B043F90970A1000A2023267640082802B3102
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-hexyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]py
rimidin-2-amine"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "N-hexyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-2
-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-hexyl-N-[[4-[2-(2H-tetrazol-5-yl)ph
enyl]phenyl]methyl]pyrimidin-2-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-hexyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]py
rimidin-2-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-hexyl-N-[[4-[2-(2H-1,2,3,4-tetrazol-5-yl)phenyl]phenyl]m
ethyl]pyrimidin-2-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 "hexyl-(2-pyrimidyl)-[4-[2-(2H-tetrazol-5-yl)phenyl]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/C24H27N7/c1-2-3-4-7-17-31(24-25-15-8-16-26-24)18-
19-11-13-20(14-12-19)21-9-5-6-10-22(21)23-27-29-30-28-23/h5-6,8-16H,2-4,7,17-1
8H2,1H3,(H,27,28,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SJIGWIWRNCQQRZ-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 { 53, 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 "413.23279389"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H27N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "413.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCCN(CC1=CC=C(C=C1)C2=CC=CC=C2C3=NNN=N3)C4=NC=CC=N4"
},
{
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 "413.23279389"
}
},
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
}
}
}