PC-Compounds ::= {
{
id {
id cid 68698510
},
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
},
element {
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,
c,
c,
c,
c,
c,
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,
4,
4,
5,
5,
5,
6,
7,
7,
7,
8,
8,
9,
9,
9,
11,
11,
12,
13,
13,
13,
14,
15,
16,
17,
17,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
32,
32,
33,
33,
34,
35
},
aid2 {
30,
10,
11,
36,
10,
14,
12,
14,
6,
15,
45,
24,
23,
30,
50,
34,
35,
10,
12,
20,
16,
18,
21,
15,
16,
24,
17,
19,
37,
22,
25,
19,
38,
39,
26,
40,
27,
41,
23,
42,
28,
44,
29,
43,
27,
46,
47,
29,
48,
49,
31,
32,
33,
34,
51,
35,
52,
53,
54
},
order {
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
double,
single,
double,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
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,
49,
50,
51,
52,
53,
54
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 80011, 10, -4 },
{ 7596, 10, -3 },
{ 89962, 10, -4 },
{ 124603, 10, -4 },
{ 38, 10, -1 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 63981, 10, -4 },
{ 55321, 10, -4 },
{ 72641, 10, -4 },
{ 55321, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 66073, 10, -4 },
{ 63981, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 107282, 10, -4 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 41291, 10, -4 },
{ 49951, 10, -4 },
{ 63981, 10, -4 },
{ 7801, 10, -3 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 72641, 10, -4 },
{ 58612, 10, -4 },
{ 61932, 10, -4 },
{ 86078, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 86671, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 115942, 10, -4 },
{ 101913, 10, -4 },
{ 129972, 10, -4 },
{ 115942, 10, -4 }
},
y {
{ 32874, 10, -4 },
{ -7126, 10, -4 },
{ 7874, 10, -4 },
{ 22874, 10, -4 },
{ -28796, 10, -4 },
{ -37874, 10, -4 },
{ 17874, 10, -4 },
{ 7874, 10, -4 },
{ 7874, 10, -4 },
{ 2874, 10, -4 },
{ -12126, 10, -4 },
{ 17874, 10, -4 },
{ -27126, 10, -4 },
{ 17874, 10, -4 },
{ -22126, 10, -4 },
{ -22126, 10, -4 },
{ 22874, 10, -4 },
{ -7126, 10, -4 },
{ -12126, 10, -4 },
{ 2528, 10, -4 },
{ 23221, 10, -4 },
{ 17874, 10, -4 },
{ 22874, 10, -4 },
{ -36844, 10, -4 },
{ 32874, 10, -4 },
{ 7666, 10, -4 },
{ 18082, 10, -4 },
{ 32874, 10, -4 },
{ 37874, 10, -4 },
{ 22874, 10, -4 },
{ 17874, 10, -4 },
{ 22874, 10, -4 },
{ 7874, 10, -4 },
{ 17874, 10, -4 },
{ 2874, 10, -4 },
{ -10226, 10, -4 },
{ -25226, 10, -4 },
{ -926, 10, -4 },
{ -9026, 10, -4 },
{ -3672, 10, -4 },
{ 29421, 10, -4 },
{ 11674, 10, -4 },
{ 35974, 10, -4 },
{ -41458, 10, -4 },
{ -27518, 10, -4 },
{ 4546, 10, -4 },
{ 21203, 10, -4 },
{ 35974, 10, -4 },
{ 44074, 10, -4 },
{ 11674, 10, -4 },
{ 29074, 10, -4 },
{ 4774, 10, -4 },
{ 20974, 10, -4 },
{ -3326, 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,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
3,
3,
4,
4,
5,
5,
6,
8,
8,
9,
9,
9,
11,
11,
12,
13,
13,
13,
15,
17,
17,
18,
20,
21,
22,
23,
25,
26,
28,
31,
31,
32,
33
},
aid2 {
10,
14,
12,
14,
6,
15,
24,
34,
35,
10,
12,
20,
16,
18,
21,
15,
16,
24,
19,
22,
25,
19,
26,
27,
23,
28,
29,
27,
29,
32,
33,
34,
35
}
}
}
}
}
},
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 { 716, 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 6
},
{
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 '00000371E07BA0000000000000000000000000000001600000003C78
C1020000000058B1FE00001E00180000000C08C19F043DF0F6EB1000AA03377774009284293582
A019F9213864D88828F2C0DDD184A508689C02C8C9A71480000E00008040000200000001008000
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-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyrid
ine-4-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 "N-[3-[4-(1H-indazol-5-ylamino)-2-quinazolinyl]phenyl]-4-py
ridinecarboxamide"
},
{
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-[4-(1H-indazol-5-ylamino)quinazolin-2-y
l]phenyl]pyridine-4-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 "N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyrid
ine-4-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 "N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]pyrid
ine-4-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 "N-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenyl]isoni
cotinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H19N7O/c35-27(17-10-12-28-13-11-17)31-20-5-3-4
-18(14-20)25-32-24-7-2-1-6-22(24)26(33-25)30-21-8-9-23-19(15-21)16-29-34-23/h1
-16H,(H,29,34)(H,31,35)(H,30,32,33)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "KKCIUHCUGWXCFE-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 { 45, 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 "457.16510826"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H19N7O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC=NC=C4)NC5
=CC6=C(C=C5)NN=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1=CC=C2C(=C1)C(=NC(=N2)C3=CC(=CC=C3)NC(=O)C4=CC=NC=C4)NC5
=CC6=C(C=C5)NN=C6"
},
{
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 { 109, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "457.16510826"
}
},
count {
heavy-atom 35,
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
}
}
}