PC-Compounds ::= {
{
id {
id cid 69737895
},
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
},
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,
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,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
15,
16,
17,
17,
18,
18,
20,
21,
23,
24,
24,
25,
26,
26,
27
},
aid2 {
11,
22,
32,
10,
25,
35,
19,
22,
14,
25,
22,
23,
16,
27,
19,
41,
42,
9,
13,
17,
19,
23,
14,
15,
15,
18,
13,
16,
24,
28,
21,
29,
20,
20,
30,
21,
31,
34,
33,
36,
26,
37,
38,
27,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
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
},
conformers {
{
x {
{ 42097, 10, -4 },
{ 26067, 10, -4 },
{ 50757, 10, -4 },
{ 40005, 10, -4 },
{ 59418, 10, -4 },
{ 102998, 10, -4 },
{ 59418, 10, -4 },
{ 76738, 10, -4 },
{ 68078, 10, -4 },
{ 33437, 10, -4 },
{ 42097, 10, -4 },
{ 94059, 10, -4 },
{ 85398, 10, -4 },
{ 42097, 10, -4 },
{ 33437, 10, -4 },
{ 94059, 10, -4 },
{ 76738, 10, -4 },
{ 50757, 10, -4 },
{ 59418, 10, -4 },
{ 85398, 10, -4 },
{ 50757, 10, -4 },
{ 50757, 10, -4 },
{ 68078, 10, -4 },
{ 102998, 10, -4 },
{ 30118, 10, -4 },
{ 112059, 10, -4 },
{ 112059, 10, -4 },
{ 85398, 10, -4 },
{ 28068, 10, -4 },
{ 71369, 10, -4 },
{ 56127, 10, -4 },
{ 36728, 10, -4 },
{ 56127, 10, -4 },
{ 85398, 10, -4 },
{ 2, 10, 0 },
{ 73447, 10, -4 },
{ 102926, 10, -4 },
{ 27018, 10, -4 },
{ 117416, 10, -4 },
{ 117416, 10, -4 },
{ 54048, 10, -4 },
{ 64787, 10, -4 }
},
y {
{ -2701, 10, -4 },
{ 2897, 10, -3 },
{ -17701, 10, -4 },
{ 37017, 10, -4 },
{ -2701, 10, -4 },
{ -38048, 10, -4 },
{ -32701, 10, -4 },
{ -22701, 10, -4 },
{ -17701, 10, -4 },
{ 22299, 10, -4 },
{ 7299, 10, -4 },
{ -22701, 10, -4 },
{ -17701, 10, -4 },
{ 27299, 10, -4 },
{ 12299, 10, -4 },
{ -32701, 10, -4 },
{ -32701, 10, -4 },
{ 12299, 10, -4 },
{ -22701, 10, -4 },
{ -37701, 10, -4 },
{ 22299, 10, -4 },
{ -7701, 10, -4 },
{ -7701, 10, -4 },
{ -17354, 10, -4 },
{ 38048, 10, -4 },
{ -22493, 10, -4 },
{ -32909, 10, -4 },
{ -11501, 10, -4 },
{ 9199, 10, -4 },
{ -35801, 10, -4 },
{ 9199, 10, -4 },
{ -5801, 10, -4 },
{ 25399, 10, -4 },
{ -43901, 10, -4 },
{ 27691, 10, -4 },
{ -4601, 10, -4 },
{ -11155, 10, -4 },
{ 43417, 10, -4 },
{ -19372, 10, -4 },
{ -3603, 10, -3 },
{ -35801, 10, -4 },
{ -35801, 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,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
14,
16,
17,
18,
24,
26
},
aid2 {
10,
25,
19,
22,
14,
25,
22,
23,
16,
27,
13,
17,
19,
23,
14,
15,
15,
18,
13,
16,
24,
21,
20,
20,
21,
26,
27
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 503, 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 3
},
{
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 3
},
{
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 '00000371C07B80000000000000000000000000000001600000003C78
81000000000058B1FE00001C00100000000C08C11E043DF0F6C99000A0033667640082802DB112
A009D9A03874988868E2C0D9D1942408689002C8C8271080C00E88008200040200201001040008
040040000000000000'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 "N2-(3H-benzimidazol-5-yl)-5-(6-quinolyl)pyrimidine-2,4-dia
mine"
},
{
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 "N2-(3H-benzimidazol-5-yl)-5-(6-quinolinyl)pyrimidine-2,4-d
iamine"
},
{
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 "2-N-(3H-benzimidazol-5-yl)-5-quinolin-6-ylpy
rimidine-2,4-diamine"
},
{
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 "2-N-(3H-benzimidazol-5-yl)-5-quinolin-6-ylpyrimidine-2,4-d
iamine"
},
{
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 "N2-(3H-benzimidazol-5-yl)-5-quinolin-6-yl-pyrimidine-2,4-d
iamine"
},
{
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-amino-5-(6-quinolyl)pyrimidin-2-yl]-(3H-benzimidazol-5-
yl)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/C20H15N7/c21-19-15(12-3-5-16-13(8-12)2-1-7-22-16)
10-23-20(27-19)26-14-4-6-17-18(9-14)25-11-24-17/h1-11H,(H,24,25)(H3,21,23,26,2
7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IAOUUYZZVPXDBM-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 { 32, 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 "353.13889351"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C20H15N7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=CC(=C2)C3=CN=C(N=C3N)NC4=CC5=C(C=C4)N=CN5)N=C1"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC2=C(C=CC(=C2)C3=CN=C(N=C3N)NC4=CC5=C(C=C4)N=CN5)N=C1"
},
{
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 { 105, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "353.13889351"
}
},
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
}
}
}