PC-Compounds ::= {
{
id {
id cid 53312907
},
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,
52,
53,
54,
55,
56
},
element {
f,
f,
f,
o,
o,
o,
o,
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,
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,
2,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
17,
18,
18,
20,
20,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
29,
30,
30,
31,
32,
32,
33,
34,
35,
35,
36,
36,
37
},
aid2 {
37,
37,
37,
19,
26,
34,
38,
56,
38,
16,
17,
40,
16,
25,
21,
22,
19,
25,
31,
34,
52,
14,
15,
17,
16,
19,
18,
21,
39,
20,
41,
22,
23,
42,
24,
27,
43,
28,
44,
45,
29,
30,
28,
46,
47,
31,
48,
32,
49,
33,
33,
50,
51,
35,
36,
53,
54,
55,
38
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
double,
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,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 117803, 10, -4 },
{ 104143, 10, -4 },
{ 107803, 10, -4 },
{ 54844, 10, -4 },
{ 60592, 10, -4 },
{ 130124, 10, -4 },
{ 121463, 10, -4 },
{ 60087, 10, -4 },
{ 7488, 10, -3 },
{ 32018, 10, -4 },
{ 71308, 10, -4 },
{ 47701, 10, -4 },
{ 49338, 10, -4 },
{ 58416, 10, -4 },
{ 40678, 10, -4 },
{ 65094, 10, -4 },
{ 50369, 10, -4 },
{ 32018, 10, -4 },
{ 61523, 10, -4 },
{ 23358, 10, -4 },
{ 40678, 10, -4 },
{ 23358, 10, -4 },
{ 14418, 10, -4 },
{ 14418, 10, -4 },
{ 77986, 10, -4 },
{ 57951, 10, -4 },
{ 5357, 10, -4 },
{ 5357, 10, -4 },
{ 51272, 10, -4 },
{ 67736, 10, -4 },
{ 54379, 10, -4 },
{ 70843, 10, -4 },
{ 64164, 10, -4 },
{ 50807, 10, -4 },
{ 44129, 10, -4 },
{ 47236, 10, -4 },
{ 112803, 10, -4 },
{ 121463, 10, -4 },
{ 45754, 10, -4 },
{ 62589, 10, -4 },
{ 32018, 10, -4 },
{ 46047, 10, -4 },
{ 1449, 10, -3 },
{ 1449, 10, -3 },
{ 84053, 10, -4 },
{ 0, 10, 0 },
{ 0, 10, 0 },
{ 45206, 10, -4 },
{ 71877, 10, -4 },
{ 76909, 10, -4 },
{ 6609, 10, -3 },
{ 41634, 10, -4 },
{ 38062, 10, -4 },
{ 43095, 10, -4 },
{ 53302, 10, -4 },
{ 135493, 10, -4 }
},
y {
{ 39978, 10, -4 },
{ 43638, 10, -4 },
{ 57298, 10, -4 },
{ 64964, 10, -4 },
{ 19501, 10, -4 },
{ 48638, 10, -4 },
{ 63638, 10, -4 },
{ 97943, 10, -4 },
{ 87294, 10, -4 },
{ 65964, 10, -4 },
{ 70345, 10, -4 },
{ 31068, 10, -4 },
{ 85964, 10, -4 },
{ 81913, 10, -4 },
{ 80964, 10, -4 },
{ 89356, 10, -4 },
{ 95851, 10, -4 },
{ 85964, 10, -4 },
{ 72408, 10, -4 },
{ 80964, 10, -4 },
{ 70964, 10, -4 },
{ 70964, 10, -4 },
{ 8631, 10, -3 },
{ 65617, 10, -4 },
{ 77788, 10, -4 },
{ 55459, 10, -4 },
{ 81172, 10, -4 },
{ 70756, 10, -4 },
{ 48016, 10, -4 },
{ 53397, 10, -4 },
{ 38511, 10, -4 },
{ 43892, 10, -4 },
{ 36449, 10, -4 },
{ 21563, 10, -4 },
{ 1412, 10, -3 },
{ 4615, 10, -4 },
{ 48638, 10, -4 },
{ 53638, 10, -4 },
{ 99992, 10, -4 },
{ 103616, 10, -4 },
{ 92164, 10, -4 },
{ 67864, 10, -4 },
{ 9251, 10, -3 },
{ 59418, 10, -4 },
{ 7651, 10, -3 },
{ 84293, 10, -4 },
{ 67635, 10, -4 },
{ 49295, 10, -4 },
{ 58012, 10, -4 },
{ 42613, 10, -4 },
{ 30556, 10, -4 },
{ 32347, 10, -4 },
{ 15398, 10, -4 },
{ 0, 10, 0 },
{ 3336, 10, -4 },
{ 51738, 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 {
8,
8,
9,
9,
10,
10,
11,
11,
13,
13,
14,
14,
15,
15,
18,
20,
20,
22,
23,
24,
26,
26,
27,
29,
30,
31,
32
},
aid2 {
16,
17,
16,
25,
21,
22,
19,
25,
14,
17,
16,
19,
18,
21,
20,
22,
23,
24,
27,
28,
29,
30,
28,
31,
32,
33,
33
}
}
}
}
}
},
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 { 729, 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 10
},
{
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 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 '00000371E07BB9800000000000000000000000000001600000003C78
81000000000058B1FE00001F00100800000C0CC19F143DFEFEC99600A80337F77C00828829B122
A009D9A03E6CD88C2EE2C4F9DB8E3C28EED41BC8E8A7B0D0E30E80000002000200000000000400
040000000000000000'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-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]
phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid"
},
{
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-[3-[[5-(3-quinolinyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]ox
y]phenyl]-2-propenamide;2,2,2-trifluoroacetic acid"
},
{
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-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyri
midin-4-yl)oxy]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid"
},
{
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-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy
]phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid"
},
{
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-[3-[(5-quinolin-3-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy
]phenyl]prop-2-enamide;2,2,2-tris(fluoranyl)ethanoic acid"
},
{
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 "N-[3-[[5-(3-quinolyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxy]
phenyl]acrylamide;2,2,2-trifluoroacetic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C24H17N5O2.C2HF3O2/c1-2-21(30)29-17-7-5-8-18(11-1
7)31-24-22-19(13-26-23(22)27-14-28-24)16-10-15-6-3-4-9-20(15)25-12-16;3-2(4,5)
1(6)7/h2-14H,1H2,(H,29,30)(H,26,27,28);(H,6,7)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HKSXHNMDMGAQAT-UHFFFAOYSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.13108856"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H18F3N5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "521.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N
=C4.C(=O)(C(F)(F)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C=CC(=O)NC1=CC(=CC=C1)OC2=NC=NC3=C2C(=CN3)C4=CC5=CC=CC=C5N
=C4.C(=O)(C(F)(F)F)O"
},
{
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 { 13, 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 "521.13108856"
}
},
count {
heavy-atom 38,
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 2,
tautomers -1
}
}
}