PC-Compounds ::= {
{
id {
id cid 69381764
},
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
},
element {
cl,
f,
o,
o,
o,
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,
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,
3,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
16,
16,
18,
18,
19,
19,
20,
21,
21,
22,
22,
25,
26,
26,
27,
27,
27,
28,
29,
29,
30,
31,
31,
32
},
aid2 {
30,
28,
16,
18,
17,
20,
27,
14,
15,
41,
17,
44,
45,
23,
25,
24,
26,
48,
24,
25,
12,
13,
16,
33,
14,
34,
35,
15,
36,
37,
17,
38,
39,
40,
42,
43,
19,
20,
21,
46,
22,
23,
24,
23,
47,
49,
28,
29,
50,
51,
52,
30,
31,
53,
32,
32,
54,
55
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 16,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 6,
top 17,
bottom 12,
below 38,
parity counterclockwise,
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
},
conformers {
{
x {
{ 111787, 10, -4 },
{ 94584, 10, -4 },
{ 6001, 10, -3 },
{ 4269, 10, -3 },
{ 6001, 10, -3 },
{ 25369, 10, -4 },
{ 25369, 10, -4 },
{ 94931, 10, -4 },
{ 94815, 10, -4 },
{ 103991, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 85991, 10, -4 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94931, 10, -4 },
{ 103991, 10, -4 },
{ 103417, 10, -4 },
{ 6001, 10, -3 },
{ 103301, 10, -4 },
{ 112134, 10, -4 },
{ 111903, 10, -4 },
{ 120736, 10, -4 },
{ 12062, 10, -3 },
{ 48059, 10, -4 },
{ 4481, 10, -3 },
{ 48796, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 2866, 10, -3 },
{ 23249, 10, -4 },
{ 19264, 10, -4 },
{ 2, 10, 0 },
{ 55335, 10, -4 },
{ 47365, 10, -4 },
{ 25369, 10, -4 },
{ 2, 10, 0 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 8941, 10, -3 },
{ 109349, 10, -4 },
{ 6621, 10, -3 },
{ 6001, 10, -3 },
{ 5381, 10, -3 },
{ 112206, 10, -4 },
{ 126141, 10, -4 },
{ 125954, 10, -4 }
},
y {
{ -35272, 10, -4 },
{ -25072, 10, -4 },
{ 5272, 10, -4 },
{ -24728, 10, -4 },
{ 25272, 10, -4 },
{ -4728, 10, -4 },
{ -24728, 10, -4 },
{ 25619, 10, -4 },
{ -5074, 10, -4 },
{ 10064, 10, -4 },
{ 5272, 10, -4 },
{ -4728, 10, -4 },
{ 10272, 10, -4 },
{ -9728, 10, -4 },
{ 5272, 10, -4 },
{ 10272, 10, -4 },
{ -19728, 10, -4 },
{ 10272, 10, -4 },
{ 5272, 10, -4 },
{ 20272, 10, -4 },
{ 10272, 10, -4 },
{ 25272, 10, -4 },
{ 20272, 10, -4 },
{ 4926, 10, -4 },
{ 2048, 10, -3 },
{ -10174, 10, -4 },
{ 35272, 10, -4 },
{ -20173, 10, -4 },
{ -5274, 10, -4 },
{ -25273, 10, -4 },
{ -10374, 10, -4 },
{ -20373, 10, -4 },
{ 2172, 10, -4 },
{ -10554, 10, -4 },
{ -3651, 10, -4 },
{ 15022, 10, -4 },
{ 15022, 10, -4 },
{ -12828, 10, -4 },
{ 11098, 10, -4 },
{ 4195, 10, -4 },
{ -7828, 10, -4 },
{ 15022, 10, -4 },
{ 15022, 10, -4 },
{ -30928, 10, -4 },
{ -21628, 10, -4 },
{ -928, 10, -4 },
{ 31472, 10, -4 },
{ -8112, 10, -4 },
{ 23601, 10, -4 },
{ 35272, 10, -4 },
{ 41472, 10, -4 },
{ 35272, 10, -4 },
{ 925, 10, -4 },
{ -7336, 10, -4 },
{ -23535, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
8,
10,
10,
11,
14,
18,
18,
19,
20,
21,
21,
22,
26,
26,
28,
29,
30,
31
},
aid2 {
23,
25,
24,
25,
16,
17,
19,
20,
21,
22,
23,
24,
23,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 634, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 8
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 7
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07BB1000400000000000000000000000000000000003C78
81000000000000B1F400001F02100000000D2EE19E2E37F6F6C81400A803277374008288293127
A009D8A1BEEE988D6EF2C5FBFB963C2AEED01BCAE827B8DC130E20400102020240004080020404
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-[[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinaz
olin-6-yl]oxymethyl]piperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxy-6-quina
zolinyl]oxymethyl]-2-piperidinecarboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-[[4-(3-chloro-2-fluoroanilino)-7-m
ethoxyquinazolin-6-yl]oxymethyl]piperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-[[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazol
in-6-yl]oxymethyl]piperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-[[4-[(3-chloranyl-2-fluoranyl-phenyl)amino]-7-me
thoxy-quinazolin-6-yl]oxymethyl]piperidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2R,4R)-4-[[4-(3-chloro-2-fluoro-anilino)-7-methoxy-quinaz
olin-6-yl]oxymethyl]pipecolinamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H23ClFN5O3/c1-31-18-9-16-13(8-19(18)32-10-12-5
-6-26-17(7-12)21(25)30)22(28-11-27-16)29-15-4-2-3-14(23)20(15)24/h2-4,8-9,11-1
2,17,26H,5-7,10H2,1H3,(H2,25,30)(H,27,28,29)/t12-,17-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DFFGLYSHDWSGME-SJKOYZFVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 34, 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 "459.1473455"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H23ClFN5O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OCC4CCNC(C4)C(
=O)N"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=C(C(=CC=C3)Cl)F)OC[C@@H]4CCN[C
@H](C4)C(=O)N"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 111, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "459.1473455"
}
},
count {
heavy-atom 32,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}