PC-Compounds ::= {
{
id {
id cid 69960034
},
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
},
element {
o,
n,
n,
n,
n,
n,
n,
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,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
16,
16,
16,
17,
18,
18,
19,
19,
20,
22,
23,
23,
24,
25
},
aid2 {
21,
11,
12,
16,
15,
17,
39,
14,
19,
21,
22,
42,
22,
25,
24,
25,
9,
10,
13,
26,
11,
27,
28,
12,
29,
30,
31,
32,
33,
34,
14,
15,
17,
35,
36,
37,
38,
18,
20,
40,
20,
21,
41,
23,
24,
43,
44,
45
},
order {
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
single,
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
},
conformers {
{
x {
{ 54641, 10, -4 },
{ 99404, 10, -4 },
{ 90084, 10, -4 },
{ 71962, 10, -4 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 93191, 10, -4 },
{ 86512, 10, -4 },
{ 102976, 10, -4 },
{ 89619, 10, -4 },
{ 106082, 10, -4 },
{ 90084, 10, -4 },
{ 80622, 10, -4 },
{ 9592, 10, -3 },
{ 10251, 10, -3 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 97331, 10, -4 },
{ 81043, 10, -4 },
{ 82687, 10, -4 },
{ 103181, 10, -4 },
{ 109114, 10, -4 },
{ 89413, 10, -4 },
{ 83481, 10, -4 },
{ 111552, 10, -4 },
{ 109908, 10, -4 },
{ 10212, 10, -3 },
{ 108404, 10, -4 },
{ 104437, 10, -4 },
{ 96617, 10, -4 },
{ 9201, 10, -3 },
{ 71962, 10, -4 },
{ 57932, 10, -4 },
{ 45981, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 3936, 10, -4 },
{ 20499, 10, -4 },
{ -24111, 10, -4 },
{ -6064, 10, -4 },
{ -11064, 10, -4 },
{ -11064, 10, -4 },
{ 3936, 10, -4 },
{ 1489, 10, -4 },
{ 8932, 10, -4 },
{ 3551, 10, -4 },
{ 18437, 10, -4 },
{ 13056, 10, -4 },
{ -8016, 10, -4 },
{ -11064, 10, -4 },
{ -16064, 10, -4 },
{ 30004, 10, -4 },
{ -21064, 10, -4 },
{ -26064, 10, -4 },
{ -11064, 10, -4 },
{ -21064, 10, -4 },
{ -6064, 10, -4 },
{ -6064, 10, -4 },
{ 3936, 10, -4 },
{ 8936, 10, -4 },
{ -6064, 10, -4 },
{ -3126, 10, -4 },
{ 11852, 10, -4 },
{ 4053, 10, -4 },
{ -2646, 10, -4 },
{ 2677, 10, -4 },
{ 24634, 10, -4 },
{ 1931, 10, -3 },
{ 10136, 10, -4 },
{ 17935, 10, -4 },
{ -16064, 10, -4 },
{ 28078, 10, -4 },
{ 35898, 10, -4 },
{ 3193, 10, -3 },
{ -30004, 10, -4 },
{ -32264, 10, -4 },
{ -24164, 10, -4 },
{ -17264, 10, -4 },
{ 7036, 10, -4 },
{ 15136, 10, -4 },
{ -9164, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
6,
6,
7,
7,
13,
13,
14,
17,
18,
19,
22,
23
},
aid2 {
15,
17,
14,
19,
22,
25,
24,
25,
14,
15,
17,
18,
20,
20,
23,
24
}
}
}
}
}
},
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 { 467, 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 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 2
},
{
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 '00000371E07BA0000000000000000000000000000001600000002C58
B000000000005801FE00001E00100000000D08C19E043FF0B7C99000A8033777740082802D3712
A009D9A1B874D88868F2C0DDF1942508689502C8C9A71889C09E80000000000000000000000000
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 "3-(1-methyl-4-piperidyl)-N-pyrimidin-4-yl-1H-pyrrolo[3,2-b
]pyridine-5-carboxamide"
},
{
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 "3-(1-methyl-4-piperidinyl)-N-(4-pyrimidinyl)-1H-pyrrolo[3,
2-b]pyridine-5-carboxamide"
},
{
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 "3-(1-methylpiperidin-4-yl)-N-pyrimidin-4-yl-1H-pyrrolo[3,2-b]pyridine-5-carboxamide"
},
{
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 "3-(1-methylpiperidin-4-yl)-N-pyrimidin-4-yl-1H-pyrrolo[3,2
-b]pyridine-5-carboxamide"
},
{
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 "3-(1-methylpiperidin-4-yl)-N-pyrimidin-4-yl-1H-pyrrolo[3,2
-b]pyridine-5-carboxamide"
},
{
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 "3-(1-methyl-4-piperidyl)-N-(4-pyrimidyl)-1H-pyrrolo[3,2-b]
pyridine-5-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C18H20N6O/c1-24-8-5-12(6-9-24)13-10-20-14-2-3-15(
22-17(13)14)18(25)23-16-4-7-19-11-21-16/h2-4,7,10-12,20H,5-6,8-9H2,1H3,(H,19,2
1,23,25)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VPVNBPZZWGSRLH-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 { 14, 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 "336.16985928"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C18H20N6O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "336.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=NC=NC=C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC(CC1)C2=CNC3=C2N=C(C=C3)C(=O)NC4=NC=NC=C4"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 868, 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 "336.16985928"
}
},
count {
heavy-atom 25,
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
}
}
}