PC-Compounds ::= {
{
id {
id cid 70208365
},
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,
57,
58,
59,
60,
61
},
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,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
22,
22,
22,
23,
23,
24,
25,
26,
26,
27,
28,
28,
29,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
11,
15,
16,
31,
12,
13,
43,
21,
23,
49,
18,
30,
24,
26,
52,
21,
30,
9,
10,
11,
33,
12,
34,
35,
13,
36,
37,
14,
38,
39,
40,
41,
42,
44,
45,
46,
16,
17,
20,
18,
47,
19,
20,
21,
48,
24,
25,
27,
25,
28,
29,
50,
27,
32,
51,
29,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 1,
top 8,
bottom 14,
below 38,
parity any,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 86155, 10, -4 },
{ 8627, 10, -3 },
{ 119253, 10, -4 },
{ 95331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 8627, 10, -3 },
{ 103243, 10, -4 },
{ 94756, 10, -4 },
{ 11196, 10, -3 },
{ 94641, 10, -4 },
{ 115097, 10, -4 },
{ 105222, 10, -4 },
{ 103474, 10, -4 },
{ 112076, 10, -4 },
{ 95331, 10, -4 },
{ 5135, 10, -3 },
{ 119996, 10, -4 },
{ 4269, 10, -3 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 5672, 10, -3 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 19264, 10, -4 },
{ 23249, 10, -4 },
{ 2, 10, 0 },
{ 6311, 10, -3 },
{ 6538, 10, -3 },
{ 5691, 10, -3 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 8075, 10, -3 },
{ 89236, 10, -4 },
{ 101029, 10, -4 },
{ 125334, 10, -4 },
{ 103546, 10, -4 },
{ 117481, 10, -4 },
{ 100688, 10, -4 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 114592, 10, -4 },
{ 123034, 10, -4 },
{ 125401, 10, -4 }
},
y {
{ 20074, 10, -4 },
{ 74, 10, -4 },
{ 45074, 10, -4 },
{ -10272, 10, -4 },
{ 20421, 10, -4 },
{ -32326, 10, -4 },
{ 4866, 10, -4 },
{ 35074, 10, -4 },
{ 45074, 10, -4 },
{ 30074, 10, -4 },
{ 30074, 10, -4 },
{ 50074, 10, -4 },
{ 35074, 10, -4 },
{ 35074, 10, -4 },
{ 15074, 10, -4 },
{ 5074, 10, -4 },
{ 20074, 10, -4 },
{ 15074, 10, -4 },
{ 5074, 10, -4 },
{ 74, 10, -4 },
{ -272, 10, -4 },
{ -3047, 10, -3 },
{ -15371, 10, -4 },
{ -25571, 10, -4 },
{ -25371, 10, -4 },
{ -41357, 10, -4 },
{ -40212, 10, -4 },
{ -10472, 10, -4 },
{ -15572, 10, -4 },
{ 15283, 10, -4 },
{ -9926, 10, -4 },
{ -50074, 10, -4 },
{ 28874, 10, -4 },
{ 43998, 10, -4 },
{ 509, 10, -2 },
{ 25325, 10, -4 },
{ 25325, 10, -4 },
{ 26974, 10, -4 },
{ 54824, 10, -4 },
{ 54824, 10, -4 },
{ 36151, 10, -4 },
{ 29248, 10, -4 },
{ 48174, 10, -4 },
{ 29705, 10, -4 },
{ 38174, 10, -4 },
{ 40444, 10, -4 },
{ 26274, 10, -4 },
{ -6126, 10, -4 },
{ -13309, 10, -4 },
{ -28408, 10, -4 },
{ -44779, 10, -4 },
{ -31118, 10, -4 },
{ -4272, 10, -4 },
{ -12534, 10, -4 },
{ 18403, 10, -4 },
{ -9926, 10, -4 },
{ -16126, 10, -4 },
{ -9926, 10, -4 },
{ -53112, 10, -4 },
{ -55479, 10, -4 },
{ -47037, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
6,
7,
7,
11,
15,
15,
16,
17,
18,
19,
19,
22,
22,
22,
23,
23,
24,
26,
28
},
aid2 {
18,
30,
24,
26,
21,
30,
14,
16,
17,
20,
18,
19,
20,
21,
24,
25,
27,
25,
28,
29,
27,
29
}
}
}
}
}
},
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 { 603, 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 6
},
{
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
81000000000058B1FE00001E00100000000D1CE19E0637F6F6C99400A003266364008288293122
A009D9A03EEC988D2EE2C4F9DB863C2AEED01BCAE827B0D0930E20408142000240004081028400
048000000000000000'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-methoxy-N-(2-methyl-1H-indol-5-yl)-7-[1-(4-piperidyl)eth
oxy]quinazolin-4-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 "6-methoxy-N-(2-methyl-1H-indol-5-yl)-7-[1-(4-piperidinyl)e
thoxy]-4-quinazolinamine"
},
{
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-methoxy-N-(2-methyl-1H-indol-5-yl)-7-(1-pi
peridin-4-ylethoxy)quinazolin-4-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 "6-methoxy-N-(2-methyl-1H-indol-5-yl)-7-(1-piperidin-4-ylet
hoxy)quinazolin-4-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 "6-methoxy-N-(2-methyl-1H-indol-5-yl)-7-(1-piperidin-4-ylet
hoxy)quinazolin-4-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 "[6-methoxy-7-[1-(4-piperidyl)ethoxy]quinazolin-4-yl]-(2-me
thyl-1H-indol-5-yl)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/C25H29N5O2/c1-15-10-18-11-19(4-5-21(18)29-15)30-2
5-20-12-23(31-3)24(13-22(20)27-14-28-25)32-16(2)17-6-8-26-9-7-17/h4-5,10-14,16
-17,26,29H,6-9H2,1-3H3,(H,27,28,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YSRLDGWTSMHOQU-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 { 46, 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 "431.23212518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H29N5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "431.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(N1)C=CC(=C2)NC3=NC=NC4=CC(=C(C=C43)OC)OC(C)C5CCN
CC5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC2=C(N1)C=CC(=C2)NC3=NC=NC4=CC(=C(C=C43)OC)OC(C)C5CCN
CC5"
},
{
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 { 841, 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 "431.23212518"
}
},
count {
heavy-atom 32,
atom-chiral 1,
atom-chiral-def 0,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}