PC-Compounds ::= {
{
id {
id cid 68506460
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
element {
cl,
cl,
cl,
f,
o,
o,
o,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
5,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
24,
24,
24,
26,
26,
27,
28,
29,
29,
30,
30,
31,
33,
33,
34,
35,
35,
36,
36,
37,
37,
38,
38,
38,
39,
39,
39
},
aid2 {
40,
73,
74,
34,
23,
31,
38,
32,
39,
15,
20,
24,
14,
23,
57,
21,
22,
25,
25,
26,
25,
27,
27,
33,
63,
17,
18,
41,
16,
23,
42,
19,
43,
44,
21,
45,
46,
22,
47,
48,
20,
49,
50,
51,
52,
53,
54,
55,
56,
58,
59,
60,
28,
29,
28,
30,
31,
61,
32,
62,
32,
34,
35,
36,
37,
64,
40,
65,
40,
66,
67,
68,
69,
70,
71,
72
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 8,
top 16,
bottom 23,
below 42,
parity clockwise,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74
},
conformers {
{
x {
{ 114102, 10, -4 },
{ 0, 10, 0 },
{ 86182, 10, -4 },
{ 79461, 10, -4 },
{ 114102, 10, -4 },
{ 4416, 10, -3 },
{ 4416, 10, -3 },
{ 132468, 10, -4 },
{ 122762, 10, -4 },
{ 96782, 10, -4 },
{ 79461, 10, -4 },
{ 88121, 10, -4 },
{ 79461, 10, -4 },
{ 114102, 10, -4 },
{ 131423, 10, -4 },
{ 140558, 10, -4 },
{ 114102, 10, -4 },
{ 105442, 10, -4 },
{ 147249, 10, -4 },
{ 142249, 10, -4 },
{ 105442, 10, -4 },
{ 96782, 10, -4 },
{ 122762, 10, -4 },
{ 125036, 10, -4 },
{ 88121, 10, -4 },
{ 70801, 10, -4 },
{ 79461, 10, -4 },
{ 70801, 10, -4 },
{ 61861, 10, -4 },
{ 61861, 10, -4 },
{ 52801, 10, -4 },
{ 52801, 10, -4 },
{ 88121, 10, -4 },
{ 88121, 10, -4 },
{ 96782, 10, -4 },
{ 96782, 10, -4 },
{ 105442, 10, -4 },
{ 44198, 10, -4 },
{ 3548, 10, -3 },
{ 105442, 10, -4 },
{ 119471, 10, -4 },
{ 126223, 10, -4 },
{ 137458, 10, -4 },
{ 145574, 10, -4 },
{ 116223, 10, -4 },
{ 120208, 10, -4 },
{ 109427, 10, -4 },
{ 101457, 10, -4 },
{ 151398, 10, -4 },
{ 152265, 10, -4 },
{ 147913, 10, -4 },
{ 140333, 10, -4 },
{ 101457, 10, -4 },
{ 109427, 10, -4 },
{ 94661, 10, -4 },
{ 90676, 10, -4 },
{ 128132, 10, -4 },
{ 129185, 10, -4 },
{ 120429, 10, -4 },
{ 120888, 10, -4 },
{ 61933, 10, -4 },
{ 61933, 10, -4 },
{ 74092, 10, -4 },
{ 96782, 10, -4 },
{ 96782, 10, -4 },
{ 110811, 10, -4 },
{ 50398, 10, -4 },
{ 44222, 10, -4 },
{ 37998, 10, -4 },
{ 3856, 10, -3 },
{ 30099, 10, -4 },
{ 32401, 10, -4 },
{ 1, 10, 0 },
{ 96182, 10, -4 }
},
y {
{ 62, 10, -2 },
{ 63772, 10, -4 },
{ 127543, 10, -4 },
{ 62, 10, -2 },
{ 862, 10, -2 },
{ 56442, 10, -4 },
{ 35958, 10, -4 },
{ 96145, 10, -4 },
{ 712, 10, -2 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 662, 10, -2 },
{ 862, 10, -2 },
{ 82133, 10, -4 },
{ 562, 10, -2 },
{ 712, 10, -2 },
{ 89564, 10, -4 },
{ 98224, 10, -4 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 812, 10, -2 },
{ 102837, 10, -4 },
{ 512, 10, -2 },
{ 512, 10, -2 },
{ 362, 10, -2 },
{ 412, 10, -2 },
{ 56547, 10, -4 },
{ 35853, 10, -4 },
{ 51408, 10, -4 },
{ 40992, 10, -4 },
{ 212, 10, -2 },
{ 112, 10, -2 },
{ 262, 10, -2 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 66441, 10, -4 },
{ 40925, 10, -4 },
{ 112, 10, -2 },
{ 631, 10, -2 },
{ 89577, 10, -4 },
{ 76763, 10, -4 },
{ 78488, 10, -4 },
{ 50374, 10, -4 },
{ 57277, 10, -4 },
{ 7595, 10, -3 },
{ 7595, 10, -3 },
{ 84957, 10, -4 },
{ 93208, 10, -4 },
{ 100746, 10, -4 },
{ 104121, 10, -4 },
{ 4645, 10, -3 },
{ 4645, 10, -3 },
{ 72026, 10, -4 },
{ 65123, 10, -4 },
{ 681, 10, -2 },
{ 107444, 10, -4 },
{ 106985, 10, -4 },
{ 98229, 10, -4 },
{ 62746, 10, -4 },
{ 29654, 10, -4 },
{ 231, 10, -2 },
{ 324, 10, -2 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 66418, 10, -4 },
{ 72641, 10, -4 },
{ 66465, 10, -4 },
{ 46306, 10, -4 },
{ 44004, 10, -4 },
{ 35544, 10, -4 },
{ 63772, 10, -4 },
{ 127543, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
11,
12,
12,
15,
26,
26,
27,
28,
29,
30,
31,
33,
33,
34,
35,
36,
37
},
aid2 {
25,
26,
25,
27,
23,
28,
29,
28,
30,
31,
32,
32,
34,
35,
36,
37,
40,
40
}
}
}
}
}
},
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 { 792, 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 9
},
{
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 7
},
{
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 '00000371F07BB1000600000000000000000000000001600000003C78
81000000000000B1F400001F02100000000C2EC19E2E33F6F7C81400A803277274008288292127
A00998A1BEEE988D6EF2C5FBFB94342A6ED61BCAE827B8D1130E20404102000240004080820400
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 "(2S)-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-qui
nazolin-2-yl]-4-piperidyl]-1-methyl-pyrrolidine-2-carboxamide;dihydrochloride"
},
{
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 "(2S)-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxy-2-qu
inazolinyl]-4-piperidinyl]-1-methyl-2-pyrrolidinecarboxamide;dihydrochloride"
},
{
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 "(2S)-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-
dimethoxyquinazolin-2-yl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide;dih
ydrochloride"
},
{
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 "(2S)-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquina
zolin-2-yl]piperidin-4-yl]-1-methylpyrrolidine-2-carboxamide;dihydrochloride"
},
{
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 "(2S)-N-[1-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6,7-d
imethoxy-quinazolin-2-yl]piperidin-4-yl]-1-methyl-pyrrolidine-2-carboxamide;di
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 "(2S)-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-qui
nazolin-2-yl]-4-piperidyl]-1-methyl-pyrrolidine-2-carboxamide;dihydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C27H32ClFN6O3.2ClH/c1-34-10-4-5-22(34)26(36)30-17
-8-11-35(12-9-17)27-32-21-15-24(38-3)23(37-2)14-18(21)25(33-27)31-20-7-6-16(28
)13-19(20)29;;/h6-7,13-15,17,22H,4-5,8-12H2,1-3H3,(H,30,36)(H,31,32,33);2*1H/t
22-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "QGOGZDIQYQMOTQ-IKXQUJFKSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "614.174200"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H34Cl3FN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "615.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCCC1C(=O)NC2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=C(C=C(C
=C5)Cl)F)OC)OC.Cl.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC[C@H]1C(=O)NC2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=C(C
=C(C=C5)Cl)F)OC)OC.Cl.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 { 918, 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 "614.174200"
}
},
count {
heavy-atom 40,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}