PC-Compounds ::= {
{
id {
id cid 52091302
},
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
},
element {
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,
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,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
19,
20,
22,
22,
23,
24,
25,
25,
26,
26,
27
},
aid2 {
15,
18,
19,
20,
23,
43,
18,
24,
19,
26,
21,
23,
21,
24,
8,
9,
10,
11,
13,
14,
28,
29,
30,
31,
32,
33,
34,
35,
36,
15,
16,
17,
16,
37,
17,
38,
39,
40,
41,
42,
20,
22,
21,
25,
44,
45,
46,
27,
47,
27,
48,
49
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 45981, 10, -4 },
{ 64103, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 69939, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 64641, 10, -4 },
{ 70841, 10, -4 },
{ 64641, 10, -4 },
{ 44641, 10, -4 },
{ 38441, 10, -4 },
{ 44641, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 40611, 10, -4 },
{ 68671, 10, -4 },
{ 66029, 10, -4 },
{ 4269, 10, -3 },
{ 76139, 10, -4 },
{ 31951, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 }
},
y {
{ -125, 10, -2 },
{ -24453, 10, -4 },
{ -275, 10, -2 },
{ -125, 10, -2 },
{ -40547, 10, -4 },
{ -425, 10, -2 },
{ 325, 10, -2 },
{ 225, 10, -2 },
{ 425, 10, -2 },
{ 325, 10, -2 },
{ 325, 10, -2 },
{ 25, 10, -2 },
{ 175, 10, -2 },
{ 175, 10, -2 },
{ -75, 10, -2 },
{ 75, 10, -2 },
{ 75, 10, -2 },
{ -225, 10, -2 },
{ -75, 10, -2 },
{ -275, 10, -2 },
{ -375, 10, -2 },
{ 25, 10, -2 },
{ -325, 10, -2 },
{ -375, 10, -2 },
{ 75, 10, -2 },
{ -75, 10, -2 },
{ 25, 10, -2 },
{ 425, 10, -2 },
{ 487, 10, -2 },
{ 425, 10, -2 },
{ 263, 10, -2 },
{ 325, 10, -2 },
{ 387, 10, -2 },
{ 387, 10, -2 },
{ 325, 10, -2 },
{ 263, 10, -2 },
{ 206, 10, -2 },
{ 206, 10, -2 },
{ -13326, 10, -4 },
{ -6423, 10, -4 },
{ 44, 10, -2 },
{ 44, 10, -2 },
{ -1856, 10, -3 },
{ 56, 10, -2 },
{ -325, 10, -2 },
{ -406, 10, -2 },
{ 137, 10, -2 },
{ -106, 10, -2 },
{ 56, 10, -2 }
},
style {
annotation {
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,
8,
8,
12,
12,
13,
14,
18,
19,
20,
22,
25,
26
},
aid2 {
20,
23,
18,
24,
19,
26,
21,
23,
21,
24,
13,
14,
16,
17,
16,
17,
20,
22,
21,
25,
27,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
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 { 47, 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 5
},
{
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 5
},
{
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 '00000371E07B80000000000000000000000000000001600000003C58
8000000000005801FE00001C00100000000E08C11F043FF0BFC99000A0033667640082802DB112
A009D9A03874988868E2C0D9D1942408688002C8C8271080C00FC0000000000000008000000000
000000000000000000'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-[(4-tert-butylphenyl)methyl]-N-(2-pyridyl)-7H-purin-6-am
ine"
},
{
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-[(4-tert-butylphenyl)methyl]-N-(2-pyridinyl)-7H-purin-6-
amine"
},
{
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-[(4-tert-butylphenyl)methyl]-N-pyri
din-2-yl-7H-purin-6-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-[(4-tert-butylphenyl)methyl]-N-pyridin-2-yl-7H-purin-6-a
mine"
},
{
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-[(4-tert-butylphenyl)methyl]-N-pyridin-2-yl-7H-purin-6-a
mine"
},
{
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 "(4-tert-butylbenzyl)-(7H-purin-6-yl)-(2-pyridyl)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/C21H22N6/c1-21(2,3)16-9-7-15(8-10-16)12-27(17-6-4
-5-11-22-17)20-18-19(24-13-23-18)25-14-26-20/h4-11,13-14H,12H2,1-3H3,(H,23,24,
25,26)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "SYASDVBSHKQXLN-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 { 45, 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 "358.19059473"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H22N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "358.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC4=C3NC=N4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(C)(C)C1=CC=C(C=C1)CN(C2=CC=CC=N2)C3=NC=NC4=C3NC=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 { 706, 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 "358.19059473"
}
},
count {
heavy-atom 27,
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
}
}
}