PC-Compounds ::= {
{
id {
id cid 69393923
},
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,
50,
51
},
element {
f,
o,
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,
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,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
14,
14,
15,
15,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
23,
24,
24,
26,
26,
27,
28,
29,
29,
29,
30,
31
},
aid2 {
30,
13,
11,
13,
20,
17,
21,
22,
16,
25,
42,
8,
23,
50,
22,
25,
27,
25,
31,
11,
12,
15,
32,
33,
13,
14,
16,
34,
19,
35,
19,
18,
24,
23,
27,
36,
37,
38,
39,
29,
40,
41,
30,
26,
28,
43,
28,
44,
45,
46,
47,
48,
49,
31,
51
},
order {
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
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,
50,
51
},
conformers {
{
x {
{ 43958, 10, -4 },
{ 117149, 10, -4 },
{ 119879, 10, -4 },
{ 43958, 10, -4 },
{ 786, 10, -2 },
{ 25836, 10, -4 },
{ 61279, 10, -4 },
{ 2, 10, 0 },
{ 69939, 10, -4 },
{ 10458, 10, -3 },
{ 114043, 10, -4 },
{ 10458, 10, -3 },
{ 114043, 10, -4 },
{ 9592, 10, -3 },
{ 9592, 10, -3 },
{ 8726, 10, -3 },
{ 43958, 10, -4 },
{ 35298, 10, -4 },
{ 8726, 10, -3 },
{ 129879, 10, -4 },
{ 35298, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 52619, 10, -4 },
{ 69939, 10, -4 },
{ 43958, 10, -4 },
{ 25836, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 52619, 10, -4 },
{ 61279, 10, -4 },
{ 111532, 10, -4 },
{ 119416, 10, -4 },
{ 9592, 10, -3 },
{ 9592, 10, -3 },
{ 8189, 10, -3 },
{ 129879, 10, -4 },
{ 136079, 10, -4 },
{ 129879, 10, -4 },
{ 33178, 10, -4 },
{ 29192, 10, -4 },
{ 786, 10, -2 },
{ 57988, 10, -4 },
{ 43958, 10, -4 },
{ 2391, 10, -3 },
{ 57988, 10, -4 },
{ 29098, 10, -4 },
{ 35298, 10, -4 },
{ 41498, 10, -4 },
{ 2391, 10, -3 },
{ 61279, 10, -4 }
},
y {
{ -2697, 10, -3 },
{ 582, 10, -4 },
{ -1697, 10, -3 },
{ -697, 10, -3 },
{ -697, 10, -3 },
{ 21077, 10, -4 },
{ -697, 10, -3 },
{ 1303, 10, -3 },
{ -2197, 10, -3 },
{ -2197, 10, -3 },
{ -25018, 10, -4 },
{ -1197, 10, -3 },
{ -8923, 10, -4 },
{ -697, 10, -3 },
{ -2697, 10, -3 },
{ -1197, 10, -3 },
{ 303, 10, -3 },
{ 803, 10, -3 },
{ -2197, 10, -3 },
{ -1697, 10, -3 },
{ -1197, 10, -3 },
{ -1197, 10, -3 },
{ 1803, 10, -3 },
{ 803, 10, -3 },
{ -1197, 10, -3 },
{ 2303, 10, -3 },
{ 4982, 10, -4 },
{ 1803, 10, -3 },
{ -2197, 10, -3 },
{ -2197, 10, -3 },
{ -2697, 10, -3 },
{ -30687, 10, -4 },
{ -2811, 10, -3 },
{ -77, 10, -3 },
{ -3317, 10, -3 },
{ -2507, 10, -3 },
{ -2317, 10, -3 },
{ -1697, 10, -3 },
{ -1077, 10, -3 },
{ -6144, 10, -4 },
{ -13047, 10, -4 },
{ -77, 10, -3 },
{ 493, 10, -3 },
{ 2923, 10, -3 },
{ -911, 10, -4 },
{ 2113, 10, -3 },
{ -2197, 10, -3 },
{ -2817, 10, -3 },
{ -2197, 10, -3 },
{ 2697, 10, -3 },
{ -3317, 10, -3 }
},
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 {
6,
6,
7,
7,
8,
9,
9,
10,
10,
12,
14,
15,
16,
17,
17,
18,
18,
22,
23,
24,
26,
30
},
aid2 {
8,
23,
22,
25,
27,
25,
31,
12,
15,
14,
16,
19,
19,
18,
24,
23,
27,
30,
26,
28,
28,
31
}
}
}
}
}
},
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 { 653, 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 7
},
{
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 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 '00000371E07BA100000000000000000000000000000162C000003C60
8000000000005801FC00001F00180000000C08C19E0C3FF0F7EB1000AA03377774009284293582
A019F9213864D88828F2C0DDD184A508689E02C8C9A71C88808E88000040041200001000008008
240000000000000000'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 "6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoro-pyrimidin-2-y
l]amino]-2-methyl-isoindolin-1-one"
},
{
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 "6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoro-2-pyrimidinyl
]amino]-2-methyl-3H-isoindol-1-one"
},
{
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 "6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimid
in-2-yl]amino]-2-methyl-3H-isoindol-1-one"
},
{
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 "6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoropyrimidin-2-yl
]amino]-2-methyl-3H-isoindol-1-one"
},
{
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 "6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoranyl-pyrimidin-
2-yl]amino]-2-methyl-3H-isoindol-1-one"
},
{
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 "6-[[4-[ethyl(1H-indazol-4-yl)amino]-5-fluoro-pyrimidin-2-y
l]amino]-2-methyl-isoindolin-1-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H20FN7O/c1-3-30(19-6-4-5-18-16(19)10-25-28-18)
20-17(23)11-24-22(27-20)26-14-8-7-13-12-29(2)21(31)15(13)9-14/h4-11H,3,12H2,1-
2H3,(H,25,28)(H,24,26,27)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "XOZYIPBDDNBUEL-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 "417.17133645"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C22H20FN7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "417.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=CC=CC2=C1C=NN2)C3=NC(=NC=C3F)NC4=CC5=C(CN(C5=O)C)C=
C4"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN(C1=CC=CC2=C1C=NN2)C3=NC(=NC=C3F)NC4=CC5=C(CN(C5=O)C)C=
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 { 9, 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 "417.17133645"
}
},
count {
heavy-atom 31,
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
}
}
}