PC-Compounds ::= {
{
id {
id cid 67374978
},
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
},
element {
o,
n,
n,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
10,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16,
17,
18,
18,
19,
19,
20,
21,
21,
21
},
aid2 {
8,
21,
6,
10,
23,
5,
9,
18,
10,
11,
13,
8,
12,
22,
9,
11,
13,
24,
25,
16,
14,
15,
26,
27,
28,
29,
17,
30,
17,
31,
19,
32,
33,
20,
34,
20,
35,
36,
37,
38,
39
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 2,
top 12,
bottom 8,
below 22,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 88564, 10, -4 },
{ 72566, 10, -4 },
{ 3732, 10, -3 },
{ 59674, 10, -4 },
{ 46783, 10, -4 },
{ 75673, 10, -4 },
{ 46783, 10, -4 },
{ 85458, 10, -4 },
{ 3732, 10, -3 },
{ 62781, 10, -4 },
{ 49889, 10, -4 },
{ 68994, 10, -4 },
{ 52619, 10, -4 },
{ 56103, 10, -4 },
{ 43211, 10, -4 },
{ 2866, 10, -3 },
{ 46318, 10, -4 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 98349, 10, -4 },
{ 69606, 10, -4 },
{ 76707, 10, -4 },
{ 85663, 10, -4 },
{ 91596, 10, -4 },
{ 73609, 10, -4 },
{ 64854, 10, -4 },
{ 6438, 10, -3 },
{ 58819, 10, -4 },
{ 58029, 10, -4 },
{ 37144, 10, -4 },
{ 2866, 10, -3 },
{ 42177, 10, -4 },
{ 2866, 10, -3 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 99628, 10, -4 },
{ 104416, 10, -4 },
{ 97071, 10, -4 }
},
y {
{ 30096, 10, -4 },
{ 9024, 10, -4 },
{ -27158, 10, -4 },
{ -2544, 10, -4 },
{ -30206, 10, -4 },
{ 18529, 10, -4 },
{ -14111, 10, -4 },
{ 20591, 10, -4 },
{ -17158, 10, -4 },
{ 6961, 10, -4 },
{ -4606, 10, -4 },
{ 25972, 10, -4 },
{ -22158, 10, -4 },
{ 14404, 10, -4 },
{ 2837, 10, -4 },
{ -12158, 10, -4 },
{ 12342, 10, -4 },
{ -32158, 10, -4 },
{ -17158, 10, -4 },
{ -27158, 10, -4 },
{ 32158, 10, -4 },
{ 1725, 10, -3 },
{ 4409, 10, -4 },
{ 14394, 10, -4 },
{ 19718, 10, -4 },
{ 30112, 10, -4 },
{ 30587, 10, -4 },
{ 21831, 10, -4 },
{ -22158, 10, -4 },
{ 20298, 10, -4 },
{ 1559, 10, -4 },
{ -5958, 10, -4 },
{ 16957, 10, -4 },
{ -38358, 10, -4 },
{ -14058, 10, -4 },
{ -30258, 10, -4 },
{ 26092, 10, -4 },
{ 33437, 10, -4 },
{ 38225, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
3,
4,
4,
5,
6,
7,
7,
9,
10,
11,
14,
15,
16,
18,
19
},
aid2 {
5,
9,
18,
10,
11,
13,
2,
9,
13,
16,
14,
15,
17,
17,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 327, 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 4
},
{
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 '00000371E07BA0000000000000000000000000000001600000002C58
0000000000005801F800001E00180000000C28E19E063FF0B2C81400A203366764009284293182
2019D8A03864988A20E2C0D9D185A408689802D8C8271080C00E00000000000000000000000000
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-[(1S)-2-methoxy-1-methyl-ethyl]-6-pyrazolo[1,5-a]pyridin
-3-yl-pyridin-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-[(2S)-1-methoxypropan-2-yl]-6-(3-pyrazolo[1,5-a]pyridiny
l)-2-pyridinamine"
},
{
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-[(2S)-1-methoxypropan-2-yl]-6-pyrazolo[1,5
-a]pyridin-3-ylpyridin-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-[(2S)-1-methoxypropan-2-yl]-6-pyrazolo[1,5-a]pyridin-3-y
lpyridin-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-[(2S)-1-methoxypropan-2-yl]-6-pyrazolo[1,5-a]pyridin-3-y
l-pyridin-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 "[(1S)-2-methoxy-1-methyl-ethyl]-(6-pyrazolo[1,5-a]pyridin-
3-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/C16H18N4O/c1-12(11-21-2)18-16-8-5-6-14(19-16)13-1
0-17-20-9-4-3-7-15(13)20/h3-10,12H,11H2,1-2H3,(H,18,19)/t12-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "LQZMRKDBNMIFJW-LBPRGKRZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 23, 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 "282.14806121"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H18N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(COC)NC1=CC=CC(=N1)C2=C3C=CC=CN3N=C2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@@H](COC)NC1=CC=CC(=N1)C2=C3C=CC=CN3N=C2"
},
{
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 { 514, 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 "282.14806121"
}
},
count {
heavy-atom 21,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}