PC-Compounds ::= {
{
id {
id cid 68510566
},
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
},
element {
cl,
f,
o,
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,
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,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
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,
20,
22,
22,
23,
23,
23,
24,
26,
26,
26,
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,
35,
21,
24,
32,
37,
33,
40,
13,
21,
23,
14,
22,
24,
18,
19,
25,
25,
27,
25,
28,
28,
34,
66,
15,
16,
42,
17,
21,
43,
18,
44,
45,
19,
46,
47,
20,
48,
49,
50,
51,
52,
53,
22,
54,
55,
56,
57,
58,
59,
60,
26,
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,
double,
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,
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 14,
above 8,
top 17,
bottom 21,
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
},
conformers {
{
x {
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 100046, 10, -4 },
{ 2868, 10, -3 },
{ 2868, 10, -3 },
{ 107282, 10, -4 },
{ 116988, 10, -4 },
{ 81301, 10, -4 },
{ 63981, 10, -4 },
{ 72641, 10, -4 },
{ 63981, 10, -4 },
{ 98622, 10, -4 },
{ 115942, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 125078, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 131769, 10, -4 },
{ 107282, 10, -4 },
{ 126769, 10, -4 },
{ 115942, 10, -4 },
{ 109556, 10, -4 },
{ 72641, 10, -4 },
{ 111635, 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 },
{ 28718, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 2, 10, 0 },
{ 89962, 10, -4 },
{ 103991, 10, -4 },
{ 110742, 10, -4 },
{ 100742, 10, -4 },
{ 104728, 10, -4 },
{ 93947, 10, -4 },
{ 85976, 10, -4 },
{ 121978, 10, -4 },
{ 130094, 10, -4 },
{ 85976, 10, -4 },
{ 93947, 10, -4 },
{ 79181, 10, -4 },
{ 75195, 10, -4 },
{ 135918, 10, -4 },
{ 136785, 10, -4 },
{ 132433, 10, -4 },
{ 124853, 10, -4 },
{ 112842, 10, -4 },
{ 121312, 10, -4 },
{ 119042, 10, -4 },
{ 1177, 10, -2 },
{ 112924, 10, -4 },
{ 105571, 10, -4 },
{ 46453, 10, -4 },
{ 46453, 10, -4 },
{ 58611, 10, -4 },
{ 81301, 10, -4 },
{ 34918, 10, -4 },
{ 28742, 10, -4 },
{ 22518, 10, -4 },
{ 81301, 10, -4 },
{ 95331, 10, -4 },
{ 23079, 10, -4 },
{ 14619, 10, -4 },
{ 16921, 10, -4 }
},
y {
{ -53209, 10, -4 },
{ -53209, 10, -4 },
{ 26791, 10, -4 },
{ 40337, 10, -4 },
{ -2968, 10, -4 },
{ -2345, 10, -3 },
{ 11791, 10, -4 },
{ 36736, 10, -4 },
{ -3209, 10, -4 },
{ -3209, 10, -4 },
{ -18209, 10, -4 },
{ -33209, 10, -4 },
{ 6791, 10, -4 },
{ 26791, 10, -4 },
{ -3209, 10, -4 },
{ 11791, 10, -4 },
{ 22724, 10, -4 },
{ -8209, 10, -4 },
{ 6791, 10, -4 },
{ 30155, 10, -4 },
{ 21791, 10, -4 },
{ 38815, 10, -4 },
{ 6791, 10, -4 },
{ 43428, 10, -4 },
{ -8209, 10, -4 },
{ 53209, 10, -4 },
{ -8209, 10, -4 },
{ -23209, 10, -4 },
{ -18209, 10, -4 },
{ -2862, 10, -4 },
{ -23556, 10, -4 },
{ -8001, 10, -4 },
{ -18417, 10, -4 },
{ -38209, 10, -4 },
{ -48209, 10, -4 },
{ -33209, 10, -4 },
{ 7032, 10, -4 },
{ -53209, 10, -4 },
{ -38209, 10, -4 },
{ -18484, 10, -4 },
{ -48209, 10, -4 },
{ 3691, 10, -4 },
{ 30168, 10, -4 },
{ -9035, 10, -4 },
{ -2132, 10, -4 },
{ 1654, 10, -3 },
{ 1654, 10, -3 },
{ 17354, 10, -4 },
{ 19079, 10, -4 },
{ -12958, 10, -4 },
{ -12958, 10, -4 },
{ 12617, 10, -4 },
{ 5714, 10, -4 },
{ 25548, 10, -4 },
{ 33799, 10, -4 },
{ 41337, 10, -4 },
{ 44712, 10, -4 },
{ 1422, 10, -4 },
{ 3691, 10, -4 },
{ 1216, 10, -3 },
{ 5192, 10, -3 },
{ 59274, 10, -4 },
{ 54498, 10, -4 },
{ 3337, 10, -4 },
{ -29755, 10, -4 },
{ -36309, 10, -4 },
{ -27009, 10, -4 },
{ 7009, 10, -4 },
{ 13232, 10, -4 },
{ 7056, 10, -4 },
{ -59409, 10, -4 },
{ -35109, 10, -4 },
{ -13103, 10, -4 },
{ -15405, 10, -4 },
{ -23865, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
14,
27,
27,
28,
29,
30,
31,
32,
34,
34,
35,
36,
38,
39
},
aid2 {
25,
27,
25,
28,
21,
29,
30,
29,
31,
32,
33,
33,
35,
36,
38,
39,
41,
41
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 913, 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 1
},
{
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 '00000371F07BB9000400000000000000000000000001600000003C78
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)-1-acetyl-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dime
thoxy-quinazolin-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)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimet
hoxy-2-quinazolinyl]-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)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanil
ino)-6,7-dimethoxyquinazolin-2-yl]piperidin-4-yl]-N-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)-1-acetyl-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimet
hoxyquinazolin-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]-1-ethanoyl-N-methyl-pyrrolidine-2-car
boxamide"
},
{
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)-1-acetyl-N-[1-[4-(4-chloro-2-fluoro-anilino)-6,7-dime
thoxy-quinazolin-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/C29H34ClFN6O4/c1-17(38)37-11-5-6-24(37)28(39)35(2
)19-9-12-36(13-10-19)29-33-23-16-26(41-4)25(40-3)15-20(23)27(34-29)32-22-8-7-1
8(30)14-21(22)31/h7-8,14-16,19,24H,5-6,9-13H2,1-4H3,(H,32,33,34)/t24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "AGVMLUNBXKSDRT-DEOSSOPVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 46, 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 "584.2314094"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H34ClFN6O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "585.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(=O)N1CCCC1C(=O)N(C)C2CCN(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 "CC(=O)N1CCC[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"
},
{
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 { 1, 10, 2 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "584.2314094"
}
},
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 1,
tautomers -1
}
}
}