PC-Compounds ::= {
{
id {
id cid 68501649
},
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
},
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,
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,
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,
20,
20,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25,
25,
26,
26,
27,
28,
29,
29,
30,
30,
31,
33,
33,
34,
35,
35,
36,
36,
36,
37,
37,
38,
38,
39,
39,
39
},
aid2 {
40,
34,
19,
31,
36,
32,
39,
12,
18,
22,
13,
19,
23,
20,
21,
24,
24,
26,
24,
27,
27,
33,
67,
14,
19,
41,
15,
16,
42,
17,
43,
44,
20,
45,
46,
21,
47,
48,
18,
49,
50,
51,
52,
53,
54,
55,
56,
25,
57,
58,
59,
60,
61,
62,
63,
64,
28,
29,
28,
30,
31,
65,
32,
66,
32,
34,
35,
37,
38,
68,
69,
70,
71,
40,
72,
40,
73,
74,
75,
76
},
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,
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 12,
above 6,
top 14,
bottom 19,
below 41,
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
},
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 },
{ 115942, 10, -4 },
{ 98622, 10, -4 },
{ 125078, 10, -4 },
{ 98622, 10, -4 },
{ 89962, 10, -4 },
{ 131769, 10, -4 },
{ 126769, 10, -4 },
{ 107282, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 109556, 10, -4 },
{ 115942, 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 },
{ 110742, 10, -4 },
{ 103991, 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 },
{ 103808, 10, -4 },
{ 106271, 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 },
{ -2968, 10, -4 },
{ -2345, 10, -3 },
{ 36736, 10, -4 },
{ 11791, 10, -4 },
{ -3209, 10, -4 },
{ -3209, 10, -4 },
{ -18209, 10, -4 },
{ -33209, 10, -4 },
{ 26791, 10, -4 },
{ 6791, 10, -4 },
{ 22724, 10, -4 },
{ -3209, 10, -4 },
{ 11791, 10, -4 },
{ 30155, 10, -4 },
{ 38815, 10, -4 },
{ 21791, 10, -4 },
{ -8209, 10, -4 },
{ 6791, 10, -4 },
{ 43428, 10, -4 },
{ 6791, 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 },
{ 30168, 10, -4 },
{ 3691, 10, -4 },
{ 17354, 10, -4 },
{ 19079, 10, -4 },
{ -9035, 10, -4 },
{ -2132, 10, -4 },
{ 1654, 10, -3 },
{ 1654, 10, -3 },
{ 25548, 10, -4 },
{ 33799, 10, -4 },
{ 41337, 10, -4 },
{ 44712, 10, -4 },
{ -12958, 10, -4 },
{ -12958, 10, -4 },
{ 12617, 10, -4 },
{ 5714, 10, -4 },
{ 4575, 10, -3 },
{ 3817, 10, -3 },
{ 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 {
9,
9,
10,
10,
12,
26,
26,
27,
28,
29,
30,
31,
33,
33,
34,
35,
37,
38
},
aid2 {
24,
26,
24,
27,
19,
28,
29,
28,
30,
31,
32,
32,
34,
35,
37,
38,
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 { 838, 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 8
},
{
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
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]-1-ethyl-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]-1-ethyl-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]-1-ethyl-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)-N-[1-[4-(4-chloro-2-fluoroanilino)-6,7-dimethoxyquina
zolin-2-yl]piperidin-4-yl]-1-ethyl-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-ethyl-N-methyl-pyrrolidine-2-carbox
amide"
},
{
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-ethyl-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/C29H36ClFN6O3/c1-5-36-12-6-7-24(36)28(38)35(2)19-
10-13-37(14-11-19)29-33-23-17-26(40-4)25(39-3)16-20(23)27(34-29)32-22-9-8-18(3
0)15-21(22)31/h8-9,15-17,19,24H,5-7,10-14H2,1-4H3,(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 "DKDUXIXDFHBNCH-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 { 56, 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 "570.2521449"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C29H36ClFN6O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "571.1"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCN1CCCC1C(=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 "CCN1CCC[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 { 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 "570.2521449"
}
},
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 1,
tautomers -1
}
}
}