PC-Compounds ::= {
{
id {
id cid 68501952
},
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,
75,
76,
77
},
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,
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,
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,
25,
25,
25,
27,
27,
28,
29,
30,
30,
31,
31,
32,
34,
34,
35,
36,
36,
37,
37,
37,
38,
38,
39,
39,
40,
40,
40
},
aid2 {
41,
76,
77,
35,
23,
32,
37,
33,
40,
14,
23,
24,
15,
22,
25,
20,
21,
26,
26,
27,
26,
28,
28,
34,
66,
16,
17,
42,
18,
23,
43,
20,
44,
45,
21,
46,
47,
19,
48,
49,
22,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63,
29,
30,
29,
31,
32,
64,
33,
65,
33,
35,
36,
38,
39,
67,
68,
69,
70,
41,
71,
41,
72,
73,
74,
75
},
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,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 9,
top 18,
bottom 23,
below 43,
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,
75,
76,
77
},
conformers {
{
x {
{ 1141, 10, -2 },
{ 0, 10, 0 },
{ 8618, 10, -3 },
{ 79459, 10, -4 },
{ 1141, 10, -2 },
{ 44158, 10, -4 },
{ 44158, 10, -4 },
{ 12276, 10, -3 },
{ 132466, 10, -4 },
{ 96779, 10, -4 },
{ 79459, 10, -4 },
{ 88119, 10, -4 },
{ 79459, 10, -4 },
{ 1141, 10, -2 },
{ 13142, 10, -3 },
{ 1141, 10, -2 },
{ 10544, 10, -3 },
{ 140556, 10, -4 },
{ 147247, 10, -4 },
{ 10544, 10, -3 },
{ 96779, 10, -4 },
{ 142247, 10, -4 },
{ 12276, 10, -3 },
{ 13142, 10, -3 },
{ 125034, 10, -4 },
{ 88119, 10, -4 },
{ 70798, 10, -4 },
{ 79459, 10, -4 },
{ 70798, 10, -4 },
{ 61859, 10, -4 },
{ 61859, 10, -4 },
{ 52798, 10, -4 },
{ 52798, 10, -4 },
{ 88119, 10, -4 },
{ 88119, 10, -4 },
{ 96779, 10, -4 },
{ 44196, 10, -4 },
{ 96779, 10, -4 },
{ 10544, 10, -3 },
{ 35478, 10, -4 },
{ 10544, 10, -3 },
{ 119469, 10, -4 },
{ 126221, 10, -4 },
{ 11622, 10, -3 },
{ 120206, 10, -4 },
{ 109425, 10, -4 },
{ 101454, 10, -4 },
{ 137456, 10, -4 },
{ 145572, 10, -4 },
{ 151396, 10, -4 },
{ 152263, 10, -4 },
{ 101454, 10, -4 },
{ 109425, 10, -4 },
{ 94659, 10, -4 },
{ 90674, 10, -4 },
{ 147911, 10, -4 },
{ 140331, 10, -4 },
{ 12832, 10, -3 },
{ 13679, 10, -3 },
{ 13452, 10, -3 },
{ 129183, 10, -4 },
{ 120427, 10, -4 },
{ 120886, 10, -4 },
{ 61931, 10, -4 },
{ 61931, 10, -4 },
{ 74089, 10, -4 },
{ 96779, 10, -4 },
{ 50396, 10, -4 },
{ 4422, 10, -3 },
{ 37996, 10, -4 },
{ 96779, 10, -4 },
{ 110809, 10, -4 },
{ 38557, 10, -4 },
{ 30097, 10, -4 },
{ 32399, 10, -4 },
{ 1, 10, 0 },
{ 9618, 10, -3 }
},
y {
{ 62, 10, -2 },
{ 6377, 10, -3 },
{ 127541, 10, -4 },
{ 62, 10, -2 },
{ 862, 10, -2 },
{ 56442, 10, -4 },
{ 35958, 10, -4 },
{ 712, 10, -2 },
{ 96145, 10, -4 },
{ 562, 10, -2 },
{ 562, 10, -2 },
{ 412, 10, -2 },
{ 262, 10, -2 },
{ 662, 10, -2 },
{ 862, 10, -2 },
{ 562, 10, -2 },
{ 712, 10, -2 },
{ 82133, 10, -4 },
{ 89564, 10, -4 },
{ 512, 10, -2 },
{ 662, 10, -2 },
{ 98224, 10, -4 },
{ 812, 10, -2 },
{ 662, 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 },
{ 66441, 10, -4 },
{ 62, 10, -2 },
{ 212, 10, -2 },
{ 40925, 10, -4 },
{ 112, 10, -2 },
{ 631, 10, -2 },
{ 89577, 10, -4 },
{ 50374, 10, -4 },
{ 57277, 10, -4 },
{ 7595, 10, -3 },
{ 7595, 10, -3 },
{ 76763, 10, -4 },
{ 78488, 10, -4 },
{ 84957, 10, -4 },
{ 93208, 10, -4 },
{ 4645, 10, -3 },
{ 4645, 10, -3 },
{ 72026, 10, -4 },
{ 65123, 10, -4 },
{ 100746, 10, -4 },
{ 104121, 10, -4 },
{ 60831, 10, -4 },
{ 631, 10, -2 },
{ 71569, 10, -4 },
{ 107444, 10, -4 },
{ 106985, 10, -4 },
{ 98229, 10, -4 },
{ 62746, 10, -4 },
{ 29654, 10, -4 },
{ 231, 10, -2 },
{ 324, 10, -2 },
{ 66418, 10, -4 },
{ 72641, 10, -4 },
{ 66465, 10, -4 },
{ 0, 10, 0 },
{ 243, 10, -2 },
{ 46306, 10, -4 },
{ 44004, 10, -4 },
{ 35544, 10, -4 },
{ 6377, 10, -3 },
{ 127541, 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,
27,
27,
28,
29,
30,
31,
32,
34,
34,
35,
36,
38,
39
},
aid2 {
26,
27,
26,
28,
23,
29,
30,
29,
31,
32,
33,
33,
35,
36,
38,
39,
41,
41
}
}
}
}
}
},
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 { 822, 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 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 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
A0099821BEEE988D6EF2C5FBFB94342A6ED61BCAE827B8D1130E20404102000240004080820400
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]-N,1-dimethyl-pyrrolidine-2-carboxamide;dihydrochlor
ide"
},
{
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]-N,1-dimethyl-2-pyrrolidinecarboxamide;dihydrochlori
de"
},
{
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]-N,1-dimethylpyrrolidine-2-carb
oxamide;dihydrochloride"
},
{
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]-N,1-dimethylpyrrolidine-2-carboxamide;dihydrochlori
de"
},
{
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]-N,1-dimethyl-pyrrolidine-2-carboxamid
e;dihydrochloride"
},
{
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]-N,1-dimethyl-pyrrolidine-2-carboxamide;dihydrochlor
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H34ClFN6O3.2ClH/c1-34-11-5-6-23(34)27(37)35(2)
18-9-12-36(13-10-18)28-32-22-16-25(39-4)24(38-3)15-19(22)26(33-28)31-21-8-7-17
(29)14-20(21)30;;/h7-8,14-16,18,23H,5-6,9-13H2,1-4H3,(H,31,32,33);2*1H/t23-;;/
m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "USXXBSQDKSNEMM-IFUPQEAVSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "628.189850"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H36Cl3FN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "630.0"
},
{
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)N(C)C2CCN(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)N(C)C2CCN(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 { 831, 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 "628.189850"
}
},
count {
heavy-atom 41,
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
}
}
}