PC-Compounds ::= {
{
id {
id cid 69564129
},
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
},
element {
cl,
f,
o,
o,
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,
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,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
16,
17,
17,
18,
18,
18,
20,
22,
23,
23,
24,
24,
24,
25,
26,
26,
27,
27,
28,
28
},
aid2 {
29,
25,
14,
15,
16,
24,
11,
13,
41,
19,
22,
21,
23,
44,
21,
22,
10,
11,
14,
30,
12,
31,
32,
33,
34,
13,
35,
36,
37,
38,
39,
40,
16,
17,
20,
19,
42,
19,
20,
21,
43,
45,
25,
26,
46,
47,
48,
27,
28,
49,
29,
50,
29,
51
},
order {
single,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 30,
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
},
conformers {
{
x {
{ 120562, 10, -4 },
{ 85923, 10, -4 },
{ 5135, 10, -3 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 8627, 10, -3 },
{ 86155, 10, -4 },
{ 95331, 10, -4 },
{ 4269, 10, -3 },
{ 4269, 10, -3 },
{ 3403, 10, -3 },
{ 3403, 10, -3 },
{ 25369, 10, -4 },
{ 5135, 10, -3 },
{ 6001, 10, -3 },
{ 6001, 10, -3 },
{ 68671, 10, -4 },
{ 77331, 10, -4 },
{ 77331, 10, -4 },
{ 68671, 10, -4 },
{ 8627, 10, -3 },
{ 95331, 10, -4 },
{ 94756, 10, -4 },
{ 5135, 10, -3 },
{ 94641, 10, -4 },
{ 103474, 10, -4 },
{ 103243, 10, -4 },
{ 112076, 10, -4 },
{ 11196, 10, -3 },
{ 4269, 10, -3 },
{ 48796, 10, -4 },
{ 4481, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 38015, 10, -4 },
{ 30044, 10, -4 },
{ 23249, 10, -4 },
{ 19264, 10, -4 },
{ 57456, 10, -4 },
{ 53471, 10, -4 },
{ 2, 10, 0 },
{ 68671, 10, -4 },
{ 68671, 10, -4 },
{ 8075, 10, -3 },
{ 100688, 10, -4 },
{ 4515, 10, -3 },
{ 5135, 10, -3 },
{ 5755, 10, -3 },
{ 103546, 10, -4 },
{ 103171, 10, -4 },
{ 117481, 10, -4 }
},
y {
{ -40373, 10, -4 },
{ -39972, 10, -4 },
{ 10373, 10, -4 },
{ -9627, 10, -4 },
{ 25373, 10, -4 },
{ 10719, 10, -4 },
{ -19973, 10, -4 },
{ -4836, 10, -4 },
{ 25373, 10, -4 },
{ 35373, 10, -4 },
{ 20373, 10, -4 },
{ 40373, 10, -4 },
{ 35373, 10, -4 },
{ 20373, 10, -4 },
{ 5373, 10, -4 },
{ -4627, 10, -4 },
{ 10373, 10, -4 },
{ -4627, 10, -4 },
{ 5373, 10, -4 },
{ -9627, 10, -4 },
{ -9974, 10, -4 },
{ 5581, 10, -4 },
{ -25073, 10, -4 },
{ -19627, 10, -4 },
{ -35072, 10, -4 },
{ -20174, 10, -4 },
{ -40172, 10, -4 },
{ -25273, 10, -4 },
{ -35273, 10, -4 },
{ 19173, 10, -4 },
{ 34296, 10, -4 },
{ 41199, 10, -4 },
{ 15623, 10, -4 },
{ 15623, 10, -4 },
{ 45122, 10, -4 },
{ 45122, 10, -4 },
{ 41199, 10, -4 },
{ 34296, 10, -4 },
{ 19296, 10, -4 },
{ 26199, 10, -4 },
{ 22273, 10, -4 },
{ 16573, 10, -4 },
{ -15827, 10, -4 },
{ -23011, 10, -4 },
{ 8701, 10, -4 },
{ -19627, 10, -4 },
{ -25827, 10, -4 },
{ -19627, 10, -4 },
{ -13974, 10, -4 },
{ -46372, 10, -4 },
{ -22236, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
8,
8,
9,
15,
15,
16,
17,
18,
18,
18,
23,
23,
25,
26,
27,
28
},
aid2 {
19,
22,
21,
22,
14,
16,
17,
20,
19,
19,
20,
21,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 519, 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 7
},
{
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 2
},
{
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 6
},
{
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
81000000000000B1F400001F02100000000D0EE19E2E37F6F6C81400A003266364008288293127
A009D8A03EEE988D2EE2C5FBDB863C2AEED01BCAE827B0D0130E20404102000240004080820400
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 "N-(4-chloro-2-fluoro-phenyl)-6-methoxy-7-[[(3S)-3-piperidy
l]methoxy]quinazolin-4-amine"
},
{
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 "N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-3-piperidin
yl]methoxy]-4-quinazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3-yl]methoxy]quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4-chloro-2-fluorophenyl)-6-methoxy-7-[[(3S)-piperidin-3
-yl]methoxy]quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N-(4-chloranyl-2-fluoranyl-phenyl)-6-methoxy-7-[[(3S)-pipe
ridin-3-yl]methoxy]quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4-chloro-2-fluoro-phenyl)-[6-methoxy-7-[[(3S)-3-piperidyl
]methoxy]quinazolin-4-yl]amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H22ClFN4O2/c1-28-19-8-15-18(9-20(19)29-11-13-3
-2-6-24-10-13)25-12-26-21(15)27-17-5-4-14(22)7-16(17)23/h4-5,7-9,12-13,24H,2-3
,6,10-11H2,1H3,(H,25,26,27)/t13-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VFEJMQCGWYJTJQ-ZDUSSCGKSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 44, 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 "416.1415318"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H22ClFN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "416.9"
},
{
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)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OCC4CCCNC4"
},
{
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)C(=NC=N2)NC3=C(C=C(C=C3)Cl)F)OC[C@H]4CCCN
C4"
},
{
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 { 683, 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 "416.1415318"
}
},
count {
heavy-atom 29,
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
}
}
}