PC-Compounds ::= {
{
id {
id cid 19145445
},
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
},
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,
c,
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,
3,
4,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
23,
24,
24,
25,
25,
26,
27,
27,
28
},
aid2 {
7,
10,
30,
10,
23,
20,
24,
41,
15,
43,
44,
20,
23,
26,
28,
8,
9,
29,
11,
13,
12,
14,
15,
16,
31,
17,
32,
18,
33,
19,
34,
20,
21,
35,
22,
36,
21,
37,
22,
38,
39,
40,
42,
25,
26,
27,
45,
46,
28,
47,
48
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 80622, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 63301, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 54641, 10, -4 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 2, 10, 0 },
{ 45981, 10, -4 },
{ 71962, 10, -4 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 115263, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 4269, 10, -3 },
{ 31951, 10, -4 },
{ 2866, 10, -3 },
{ 6001, 10, -3 },
{ 2866, 10, -3 },
{ 31951, 10, -4 },
{ 14631, 10, -4 },
{ 6001, 10, -3 },
{ 14631, 10, -4 },
{ 45981, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 66592, 10, -4 },
{ 77331, 10, -4 },
{ 92573, 10, -4 },
{ 106603, 10, -4 },
{ 106603, 10, -4 },
{ 120632, 10, -4 }
},
y {
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 2, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 1, 10, 0 },
{ 25, 10, -1 },
{ -2, 10, 0 },
{ 1, 10, 0 },
{ -2, 10, 0 },
{ 5, 10, -1 },
{ 2, 10, 0 },
{ -25, 10, -1 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ -5, 10, -1 },
{ 112, 10, -2 },
{ 162, 10, -2 },
{ 231, 10, -2 },
{ -69, 10, -2 },
{ -12, 10, -2 },
{ -69, 10, -2 },
{ 312, 10, -2 },
{ -231, 10, -2 },
{ 69, 10, -2 },
{ -231, 10, -2 },
{ 231, 10, -2 },
{ -312, 10, -2 },
{ 162, 10, -2 },
{ -162, 10, -2 },
{ 231, 10, -2 },
{ 231, 10, -2 },
{ -81, 10, -2 },
{ 162, 10, -2 },
{ -162, 10, -2 },
{ -81, 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,
aromatic,
aromatic
},
aid1 {
2,
2,
5,
5,
6,
6,
8,
8,
9,
9,
10,
11,
12,
13,
14,
15,
16,
17,
18,
19,
24,
24,
25,
27
},
aid2 {
10,
23,
20,
23,
26,
28,
11,
13,
12,
14,
15,
16,
17,
18,
19,
20,
21,
22,
21,
22,
25,
26,
27,
28
}
}
}
}
}
},
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 { 43, 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 "2021.10.14"
},
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 "2021.10.14"
},
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 6
},
{
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 '00000371E07B80000000000000000000000000000000000000003C78
8100000000000001F400001C00100000000C28C11A043DF096C81000A002366764008280293112
A009D8A03874988868E2C0D9D1942408689002C8C8271080C00E00000000000000000000000000
000000000000000000'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 "N4-benzhydryl-N6-(3-pyridyl)pyrimidine-4,5,6-triamine"
},
{
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 "N4-(diphenylmethyl)-N6-(3-pyridinyl)pyrimidine-4,5,6-triam
ine"
},
{
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 "4-N-benzhydryl-6-N-pyridin-3-ylpyrimidine-4,
5,6-triamine"
},
{
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 "4-N-benzhydryl-6-N-pyridin-3-ylpyrimidine-4,5,6-triamine"
},
{
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 "N4-(diphenylmethyl)-N6-pyridin-3-yl-pyrimidine-4,5,6-triam
ine"
},
{
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-amino-6-(benzhydrylamino)pyrimidin-4-yl]-(3-pyridyl)ami
ne"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H20N6/c23-19-21(27-18-12-7-13-24-14-18)25-15-2
6-22(19)28-20(16-8-3-1-4-9-16)17-10-5-2-6-11-17/h1-15,20H,23H2,(H2,25,26,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ZAJDPZDUAUTUFT-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 "368.17494466"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H20N6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(C2=CC=CC=C2)NC3=NC=NC(=C3N)NC4=CN=CC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1=CC=C(C=C1)C(C2=CC=CC=C2)NC3=NC=NC(=C3N)NC4=CN=CC=C4"
},
{
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 { 888, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "368.17494466"
}
},
count {
heavy-atom 28,
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
}
}
}