PC-Compounds ::= {
{
id {
id cid 68504999
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
20,
21,
21,
22,
22,
22,
24,
24,
25,
26,
27,
27,
28,
28,
29,
31,
31,
32,
33,
33,
34,
34,
35,
35,
36,
36,
36,
37,
37,
37
},
aid2 {
38,
32,
19,
29,
36,
30,
37,
12,
19,
22,
15,
16,
23,
17,
21,
55,
23,
24,
23,
25,
25,
31,
61,
13,
14,
39,
15,
40,
41,
16,
42,
43,
44,
45,
46,
47,
18,
19,
48,
20,
49,
50,
21,
51,
52,
53,
54,
56,
57,
58,
26,
27,
26,
28,
29,
59,
30,
60,
30,
32,
33,
34,
35,
62,
38,
63,
38,
64,
65,
66,
67,
68,
69,
70
},
order {
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 17,
above 8,
top 18,
bottom 19,
below 48,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 107282, 10, -4 },
{ 81301, 10, -4 },
{ 116988, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 115942, 10, -4 },
{ 125078, 10, -4 },
{ 107282, 10, -4 },
{ 131769, 10, -4 },
{ 126769, 10, -4 },
{ 115942, 10, -4 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 63981, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 72641, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 100742, 10, -4 },
{ 104728, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 110742, 10, -4 },
{ 121978, 10, -4 },
{ 130094, 10, -4 },
{ 135918, 10, -4 },
{ 136785, 10, -4 },
{ 132433, 10, -4 },
{ 124853, 10, -4 },
{ 11238, 10, -3 },
{ 112842, 10, -4 },
{ 121312, 10, -4 },
{ 119042, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 58611, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -47047, 10, -4 },
{ -47047, 10, -4 },
{ 32953, 10, -4 },
{ 3195, 10, -4 },
{ -17288, 10, -4 },
{ 17953, 10, -4 },
{ 2953, 10, -4 },
{ 42898, 10, -4 },
{ 2953, 10, -4 },
{ -12047, 10, -4 },
{ -27047, 10, -4 },
{ 12953, 10, -4 },
{ 2953, 10, -4 },
{ 17953, 10, -4 },
{ -2047, 10, -4 },
{ 12953, 10, -4 },
{ 32953, 10, -4 },
{ 28886, 10, -4 },
{ 27953, 10, -4 },
{ 36317, 10, -4 },
{ 44977, 10, -4 },
{ 12953, 10, -4 },
{ -2047, 10, -4 },
{ -2047, 10, -4 },
{ -17047, 10, -4 },
{ -12047, 10, -4 },
{ 33, 10, -2 },
{ -17394, 10, -4 },
{ -1839, 10, -4 },
{ -12255, 10, -4 },
{ -32047, 10, -4 },
{ -42047, 10, -4 },
{ -27047, 10, -4 },
{ -47047, 10, -4 },
{ -32047, 10, -4 },
{ 13194, 10, -4 },
{ -12322, 10, -4 },
{ -42047, 10, -4 },
{ 9853, 10, -4 },
{ -2873, 10, -4 },
{ 403, 10, -3 },
{ 22703, 10, -4 },
{ 22703, 10, -4 },
{ -6796, 10, -4 },
{ -6796, 10, -4 },
{ 18779, 10, -4 },
{ 11877, 10, -4 },
{ 3633, 10, -3 },
{ 23516, 10, -4 },
{ 25241, 10, -4 },
{ 3171, 10, -3 },
{ 39961, 10, -4 },
{ 47499, 10, -4 },
{ 50874, 10, -4 },
{ 47047, 10, -4 },
{ 7584, 10, -4 },
{ 9853, 10, -4 },
{ 18322, 10, -4 },
{ 9499, 10, -4 },
{ -23593, 10, -4 },
{ -30147, 10, -4 },
{ -20847, 10, -4 },
{ -53247, 10, -4 },
{ -28947, 10, -4 },
{ 13171, 10, -4 },
{ 19394, 10, -4 },
{ 13218, 10, -4 },
{ -6941, 10, -4 },
{ -9243, 10, -4 },
{ -17703, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
9,
10,
10,
17,
24,
24,
25,
26,
27,
28,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
23,
24,
23,
25,
19,
26,
27,
26,
28,
29,
30,
30,
32,
33,
34,
35,
38,
38
}
}
}
}
}
},
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 2
},
{
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 '00000371F07BB1000400000000000000000000000001600000003C78
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]-N-methyl-pyrrolidine-2-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 "(2S)-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxy-2-qu
inazolinyl]-4-piperidinyl]-N-methyl-2-pyrrolidinecarboxamide"
},
{
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-methylpyrrolidine-2-carboxam
ide"
},
{
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-methylpyrrolidine-2-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 "(2S)-N-[1-[4-[(4-chloranyl-2-fluoranyl-phenyl)amino]-6,7-d
imethoxy-quinazolin-2-yl]piperidin-4-yl]-N-methyl-pyrrolidine-2-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 "(2S)-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dimethoxy-qui
nazolin-2-yl]-4-piperidyl]-N-methyl-pyrrolidine-2-carboxamide"
},
{
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/c1-34(26(36)21-5-4-10-30-21)17-8-11
-35(12-9-17)27-32-22-15-24(38-3)23(37-2)14-18(22)25(33-27)31-20-7-6-16(28)13-1
9(20)29/h6-7,13-15,17,21,30H,4-5,8-12H2,1-3H3,(H,31,32,33)/t21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WEQOJZXISUCIHX-NRFANRHFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 47, 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 "542.2208448"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H32ClFN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "543.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC
)OC)C(=O)C5CCCN5"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN(C1CCN(CC1)C2=NC3=CC(=C(C=C3C(=N2)NC4=C(C=C(C=C4)Cl)F)OC
)OC)C(=O)[C@@H]5CCCN5"
},
{
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 "542.2208448"
}
},
count {
heavy-atom 38,
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 1,
tautomers -1
}
}
}