PC-Compounds ::= {
{
id {
id cid 70208364
},
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,
62,
63
},
element {
cl,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
18,
18,
19,
20,
20,
21,
23,
23,
24,
24,
24,
25,
26,
27,
27,
28,
29,
29,
30,
31,
32,
32,
32,
33,
33,
33
},
aid2 {
63,
12,
16,
17,
32,
13,
14,
44,
22,
23,
50,
19,
31,
25,
27,
53,
22,
31,
10,
11,
12,
34,
13,
35,
36,
14,
37,
38,
15,
39,
40,
41,
42,
43,
45,
46,
47,
17,
18,
21,
19,
48,
20,
21,
22,
49,
26,
29,
25,
26,
28,
30,
51,
28,
33,
52,
30,
54,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
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,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 2,
top 9,
bottom 15,
below 39,
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,
62,
63
},
conformers {
{
x {
{ 48069, 10, -4 },
{ 32087, 10, -4 },
{ 32087, 10, -4 },
{ 6106, 10, -4 },
{ 66891, 10, -4 },
{ 67007, 10, -4 },
{ 99989, 10, -4 },
{ 76067, 10, -4 },
{ 23426, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 40747, 10, -4 },
{ 40747, 10, -4 },
{ 40747, 10, -4 },
{ 49407, 10, -4 },
{ 58067, 10, -4 },
{ 58067, 10, -4 },
{ 49407, 10, -4 },
{ 67007, 10, -4 },
{ 75493, 10, -4 },
{ 83979, 10, -4 },
{ 92697, 10, -4 },
{ 75377, 10, -4 },
{ 95833, 10, -4 },
{ 85959, 10, -4 },
{ 8421, 10, -3 },
{ 92812, 10, -4 },
{ 76067, 10, -4 },
{ 32087, 10, -4 },
{ 100733, 10, -4 },
{ 28796, 10, -4 },
{ 29532, 10, -4 },
{ 25547, 10, -4 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 26717, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 0, 10, 0 },
{ 3985, 10, -4 },
{ 736, 10, -4 },
{ 43847, 10, -4 },
{ 46116, 10, -4 },
{ 37647, 10, -4 },
{ 49407, 10, -4 },
{ 49407, 10, -4 },
{ 61486, 10, -4 },
{ 69972, 10, -4 },
{ 81765, 10, -4 },
{ 10607, 10, -3 },
{ 84282, 10, -4 },
{ 98217, 10, -4 },
{ 81425, 10, -4 },
{ 25887, 10, -4 },
{ 32087, 10, -4 },
{ 38287, 10, -4 },
{ 95328, 10, -4 },
{ 103771, 10, -4 },
{ 106138, 10, -4 },
{ 58069, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 100682, 10, -4 },
{ 80682, 10, -4 },
{ 125682, 10, -4 },
{ 70336, 10, -4 },
{ 101028, 10, -4 },
{ 48281, 10, -4 },
{ 85474, 10, -4 },
{ 115682, 10, -4 },
{ 125682, 10, -4 },
{ 110682, 10, -4 },
{ 110682, 10, -4 },
{ 130682, 10, -4 },
{ 115682, 10, -4 },
{ 115682, 10, -4 },
{ 95682, 10, -4 },
{ 85682, 10, -4 },
{ 100682, 10, -4 },
{ 95682, 10, -4 },
{ 85682, 10, -4 },
{ 80682, 10, -4 },
{ 80335, 10, -4 },
{ 65236, 10, -4 },
{ 50137, 10, -4 },
{ 55037, 10, -4 },
{ 55237, 10, -4 },
{ 3925, 10, -3 },
{ 40395, 10, -4 },
{ 70136, 10, -4 },
{ 65036, 10, -4 },
{ 9589, 10, -3 },
{ 70682, 10, -4 },
{ 30533, 10, -4 },
{ 118782, 10, -4 },
{ 124605, 10, -4 },
{ 131508, 10, -4 },
{ 105932, 10, -4 },
{ 105932, 10, -4 },
{ 107582, 10, -4 },
{ 135431, 10, -4 },
{ 135431, 10, -4 },
{ 116758, 10, -4 },
{ 109856, 10, -4 },
{ 128782, 10, -4 },
{ 110312, 10, -4 },
{ 118782, 10, -4 },
{ 121051, 10, -4 },
{ 106882, 10, -4 },
{ 74482, 10, -4 },
{ 67298, 10, -4 },
{ 52199, 10, -4 },
{ 35829, 10, -4 },
{ 49489, 10, -4 },
{ 76335, 10, -4 },
{ 68074, 10, -4 },
{ 99011, 10, -4 },
{ 70682, 10, -4 },
{ 64482, 10, -4 },
{ 70682, 10, -4 },
{ 27495, 10, -4 },
{ 25128, 10, -4 },
{ 33571, 10, -4 },
{ 0, 10, 0 }
},
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 {
6,
6,
7,
7,
8,
8,
12,
16,
16,
17,
18,
19,
20,
20,
23,
23,
24,
24,
24,
25,
27,
29
},
aid2 {
19,
31,
25,
27,
22,
31,
15,
17,
18,
21,
19,
20,
21,
22,
26,
29,
25,
26,
28,
30,
28,
30
}
}
}
}
}
},
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 4
},
{
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 '00000371E07BB0000400000000000000000000000001600000003C78
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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;hydrochloride"
},
{
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.ClH/c1-15-10-18-11-19(4-5-21(18)29-15)
30-25-20-12-23(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);1H"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "VOZLCVJGYQPWMA-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 "467.2088029"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H30ClN5O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "468.0"
},
{
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.Cl"
},
{
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.Cl"
},
{
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 "467.2088029"
}
},
count {
heavy-atom 33,
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 2,
tautomers -1
}
}
}