PC-Compounds ::= {
{
id {
id cid 42601359
},
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
},
element {
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
12,
13,
13,
15,
15,
16,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
24,
24,
25,
26,
26,
27,
27,
28,
29,
30,
30,
31,
31
},
aid2 {
14,
20,
29,
11,
12,
33,
11,
21,
16,
17,
14,
21,
25,
29,
45,
9,
10,
12,
11,
14,
13,
16,
32,
15,
34,
17,
18,
35,
19,
22,
36,
23,
37,
24,
26,
38,
23,
39,
40,
25,
41,
27,
28,
42,
28,
43,
44,
30,
31,
46,
47,
48
},
order {
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,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
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,
46,
47,
48
},
conformers {
{
x {
{ 69487, 10, -4 },
{ 75235, 10, -4 },
{ 7473, 10, -3 },
{ 89522, 10, -4 },
{ 4666, 10, -3 },
{ 8595, 10, -3 },
{ 62343, 10, -4 },
{ 63981, 10, -4 },
{ 73059, 10, -4 },
{ 55321, 10, -4 },
{ 79737, 10, -4 },
{ 65011, 10, -4 },
{ 4666, 10, -3 },
{ 76165, 10, -4 },
{ 38, 10, -1 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72594, 10, -4 },
{ 92629, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 65915, 10, -4 },
{ 69022, 10, -4 },
{ 82379, 10, -4 },
{ 78807, 10, -4 },
{ 85485, 10, -4 },
{ 6545, 10, -3 },
{ 58772, 10, -4 },
{ 61878, 10, -4 },
{ 60397, 10, -4 },
{ 77232, 10, -4 },
{ 4666, 10, -3 },
{ 6069, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 98696, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 59848, 10, -4 },
{ 86519, 10, -4 },
{ 80733, 10, -4 },
{ 91552, 10, -4 },
{ 56276, 10, -4 },
{ 52705, 10, -4 },
{ 57738, 10, -4 },
{ 67945, 10, -4 }
},
y {
{ 10849, 10, -4 },
{ -34615, 10, -4 },
{ 43828, 10, -4 },
{ 33178, 10, -4 },
{ 11849, 10, -4 },
{ 1623, 10, -3 },
{ -23047, 10, -4 },
{ 31849, 10, -4 },
{ 27798, 10, -4 },
{ 26849, 10, -4 },
{ 3524, 10, -3 },
{ 41736, 10, -4 },
{ 31849, 10, -4 },
{ 18292, 10, -4 },
{ 26849, 10, -4 },
{ 16849, 10, -4 },
{ 16849, 10, -4 },
{ 32195, 10, -4 },
{ 11502, 10, -4 },
{ 1344, 10, -4 },
{ 23673, 10, -4 },
{ 27057, 10, -4 },
{ 1664, 10, -3 },
{ -6099, 10, -4 },
{ -15604, 10, -4 },
{ -718, 10, -4 },
{ -17666, 10, -4 },
{ -10223, 10, -4 },
{ -32552, 10, -4 },
{ -39995, 10, -4 },
{ -49501, 10, -4 },
{ 45876, 10, -4 },
{ 49501, 10, -4 },
{ 38049, 10, -4 },
{ 13749, 10, -4 },
{ 38395, 10, -4 },
{ 5302, 10, -4 },
{ 22395, 10, -4 },
{ 30178, 10, -4 },
{ 1352, 10, -3 },
{ -482, 10, -3 },
{ 3897, 10, -4 },
{ -2356, 10, -3 },
{ -11502, 10, -4 },
{ -21769, 10, -4 },
{ -38717, 10, -4 },
{ -54115, 10, -4 },
{ -50779, 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 {
3,
3,
4,
4,
5,
5,
6,
6,
8,
8,
9,
9,
10,
10,
13,
15,
15,
17,
18,
19,
20,
20,
22,
24,
25,
26,
27
},
aid2 {
11,
12,
11,
21,
16,
17,
14,
21,
9,
12,
11,
14,
13,
16,
15,
17,
18,
19,
22,
23,
24,
26,
23,
25,
27,
28,
28
}
}
}
}
}
},
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 { 646, 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 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 '00000371E07BB0000000000000000000000000000001600000003C78
81000000000058B1FE00001E00100000000C0CC19F043DF6FEC99400A80337777400828829B122
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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"
},
{
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/c1-2-21(30)29-17-7-5-8-18(11-17)31-24-
22-19(13-26-23(22)27-14-28-24)16-10-15-6-3-4-9-20(15)25-12-16/h2-14H,1H2,(H,29
,30)(H,26,27,28)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "DUIUREGYTDJMJK-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 { 42, 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 "407.13822480"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H17N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "407.4"
},
{
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"
},
{
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"
},
{
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 { 928, 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 "407.13822480"
}
},
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
}
}
}