PC-Compounds ::= {
{
id {
id cid 68505000
},
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,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
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,
21,
29,
36,
30,
37,
13,
18,
22,
12,
21,
55,
19,
20,
23,
23,
24,
23,
25,
25,
31,
61,
15,
16,
39,
14,
21,
40,
17,
41,
42,
19,
43,
44,
20,
45,
46,
18,
47,
48,
49,
50,
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 13,
above 6,
top 14,
bottom 21,
below 40,
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 },
{ 116988, 10, -4 },
{ 107282, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 125078, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 131769, 10, -4 },
{ 126769, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 109556, 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 },
{ 110742, 10, -4 },
{ 121978, 10, -4 },
{ 130094, 10, -4 },
{ 100742, 10, -4 },
{ 104728, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 135918, 10, -4 },
{ 136785, 10, -4 },
{ 132433, 10, -4 },
{ 124853, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 112651, 10, -4 },
{ 113705, 10, -4 },
{ 104949, 10, -4 },
{ 105407, 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 {
{ -48318, 10, -4 },
{ -48318, 10, -4 },
{ 31682, 10, -4 },
{ 1923, 10, -4 },
{ -1856, 10, -3 },
{ 41627, 10, -4 },
{ 16682, 10, -4 },
{ 1682, 10, -4 },
{ 1682, 10, -4 },
{ -13318, 10, -4 },
{ -28318, 10, -4 },
{ 11682, 10, -4 },
{ 31682, 10, -4 },
{ 27614, 10, -4 },
{ 1682, 10, -4 },
{ 16682, 10, -4 },
{ 35046, 10, -4 },
{ 43706, 10, -4 },
{ -3318, 10, -4 },
{ 11682, 10, -4 },
{ 26682, 10, -4 },
{ 48318, 10, -4 },
{ -3318, 10, -4 },
{ -3318, 10, -4 },
{ -18318, 10, -4 },
{ -13318, 10, -4 },
{ 2028, 10, -4 },
{ -18665, 10, -4 },
{ -311, 10, -3 },
{ -13526, 10, -4 },
{ -33318, 10, -4 },
{ -43318, 10, -4 },
{ -28318, 10, -4 },
{ -48318, 10, -4 },
{ -33318, 10, -4 },
{ 11923, 10, -4 },
{ -13593, 10, -4 },
{ -43318, 10, -4 },
{ 8582, 10, -4 },
{ 35058, 10, -4 },
{ 22245, 10, -4 },
{ 2397, 10, -3 },
{ -4144, 10, -4 },
{ 2758, 10, -4 },
{ 21431, 10, -4 },
{ 21431, 10, -4 },
{ 30438, 10, -4 },
{ 3869, 10, -3 },
{ 46228, 10, -4 },
{ 49603, 10, -4 },
{ -8068, 10, -4 },
{ -8068, 10, -4 },
{ 17508, 10, -4 },
{ 10605, 10, -4 },
{ 13582, 10, -4 },
{ 52926, 10, -4 },
{ 52467, 10, -4 },
{ 43711, 10, -4 },
{ 8228, 10, -4 },
{ -24864, 10, -4 },
{ -31418, 10, -4 },
{ -22118, 10, -4 },
{ -54518, 10, -4 },
{ -30218, 10, -4 },
{ 11899, 10, -4 },
{ 18123, 10, -4 },
{ 11947, 10, -4 },
{ -8212, 10, -4 },
{ -10514, 10, -4 },
{ -18974, 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,
13,
24,
24,
25,
26,
27,
28,
29,
31,
31,
32,
33,
34,
35
},
aid2 {
23,
24,
23,
25,
21,
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]-1-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]-1-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]-1-methylpyrrolidine-2-carboxamide"
},
{
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"
},
{
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"
},
{
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"
},
{
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/c1-34-10-4-5-22(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)13-1
9(20)29/h6-7,13-15,17,22H,4-5,8-12H2,1-3H3,(H,30,36)(H,31,32,33)/t22-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IMBXONMEVQEJQA-QFIPXVFZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 5, 10, 0 }
},
{
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 "CN1CCCC1C(=O)NC2CCN(CC2)C3=NC4=CC(=C(C=C4C(=N3)NC5=C(C=C(C
=C5)Cl)F)OC)OC"
},
{
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"
},
{
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
}
}
}