PC-Compounds ::= {
{
id {
id cid 70178773
},
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
},
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,
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
}
},
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,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
21,
24,
24,
25,
26,
26,
27,
27,
28,
28,
30,
30,
30
},
aid2 {
29,
25,
14,
16,
23,
30,
11,
13,
15,
19,
23,
22,
24,
48,
22,
23,
10,
11,
14,
31,
12,
32,
33,
34,
35,
13,
36,
37,
38,
39,
40,
41,
42,
43,
44,
17,
18,
19,
45,
21,
46,
20,
21,
22,
47,
25,
26,
27,
28,
49,
29,
50,
29,
51,
52,
53,
54
},
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,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 11,
bottom 14,
below 31,
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
},
conformers {
{
x {
{ 133263, 10, -4 },
{ 98622, 10, -4 },
{ 6332, 10, -3 },
{ 115942, 10, -4 },
{ 2868, 10, -3 },
{ 98622, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 46, 10, -1 },
{ 46038, 10, -4 },
{ 3732, 10, -3 },
{ 37398, 10, -4 },
{ 28718, 10, -4 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 71961, 10, -4 },
{ 81022, 10, -4 },
{ 71961, 10, -4 },
{ 89961, 10, -4 },
{ 89961, 10, -4 },
{ 81022, 10, -4 },
{ 98622, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 107282, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 124602, 10, -4 },
{ 124602, 10, -4 },
{ 115942, 10, -4 },
{ 45976, 10, -4 },
{ 5214, 10, -3 },
{ 48181, 10, -4 },
{ 33317, 10, -4 },
{ 41287, 10, -4 },
{ 41401, 10, -4 },
{ 3343, 10, -3 },
{ 2662, 10, -3 },
{ 22608, 10, -4 },
{ 50637, 10, -4 },
{ 58608, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 },
{ 81093, 10, -4 },
{ 66604, 10, -4 },
{ 81093, 10, -4 },
{ 93252, 10, -4 },
{ 115942, 10, -4 },
{ 115942, 10, -4 },
{ 129972, 10, -4 },
{ 122142, 10, -4 },
{ 115942, 10, -4 },
{ 109742, 10, -4 }
},
y {
{ -32671, 10, -4 },
{ -32671, 10, -4 },
{ 17571, 10, -4 },
{ 17329, 10, -4 },
{ 17704, 10, -4 },
{ 17329, 10, -4 },
{ -12671, 10, -4 },
{ 2329, 10, -4 },
{ 17638, 10, -4 },
{ 27637, 10, -4 },
{ 12671, 10, -4 },
{ 32671, 10, -4 },
{ 27704, 10, -4 },
{ 12604, 10, -4 },
{ 12738, 10, -4 },
{ 12537, 10, -4 },
{ 17676, 10, -4 },
{ 2121, 10, -4 },
{ 12329, 10, -4 },
{ 2329, 10, -4 },
{ -3017, 10, -4 },
{ -2671, 10, -4 },
{ 12329, 10, -4 },
{ -17671, 10, -4 },
{ -27671, 10, -4 },
{ -12671, 10, -4 },
{ -32671, 10, -4 },
{ -17671, 10, -4 },
{ -27671, 10, -4 },
{ 27329, 10, -4 },
{ 11438, 10, -4 },
{ 26537, 10, -4 },
{ 33455, 10, -4 },
{ 7937, 10, -4 },
{ 7906, 10, -4 },
{ 37405, 10, -4 },
{ 37436, 10, -4 },
{ 33538, 10, -4 },
{ 26651, 10, -4 },
{ 787, 10, -3 },
{ 7839, 10, -4 },
{ 18119, 10, -4 },
{ 9658, 10, -4 },
{ 7356, 10, -4 },
{ 23875, 10, -4 },
{ -1, 10, -1 },
{ -9217, 10, -4 },
{ -15771, 10, -4 },
{ -6471, 10, -4 },
{ -38871, 10, -4 },
{ -14571, 10, -4 },
{ 27329, 10, -4 },
{ 33529, 10, -4 },
{ 27329, 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,
16,
16,
17,
18,
19,
20,
20,
24,
24,
25,
26,
27,
28
},
aid2 {
19,
23,
22,
23,
14,
17,
18,
19,
21,
20,
21,
22,
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 { 547, 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 1
},
{
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
81000000000000B1F400001F02100000000D0EE19E2E33F6F7C81400A003266264008288292127
A00998203E6E988C2EE2C5FBDB863C28EED01BC8E82790D0030E20004002000200004000800400
040000000000000000'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)-2-methoxy-7-[[(3S)-1-methyl-3
-piperidyl]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)-2-methoxy-7-[[(3S)-1-methyl-3-
piperidinyl]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)-2-methoxy-7-[[(3S)-1-methylpiperidin-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)-2-methoxy-7-[[(3S)-1-methylpip
eridin-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)-2-methoxy-7-[[(3S)-1-me
thylpiperidin-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)-[2-methoxy-7-[[(3S)-1-methyl-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/C22H24ClFN4O2/c1-28-9-3-4-14(12-28)13-30-16-6-7-1
7-20(11-16)26-22(29-2)27-21(17)25-19-8-5-15(23)10-18(19)24/h5-8,10-11,14H,3-4,
9,12-13H2,1-2H3,(H,25,26,27)/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "GCCPWDLIASDPOV-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 52, 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 "430.1571819"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24ClFN4O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "430.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCCC(C1)COC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C4)Cl)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN1CCC[C@@H](C1)COC2=CC3=C(C=C2)C(=NC(=N3)OC)NC4=C(C=C(C=C
4)Cl)F"
},
{
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 { 595, 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 "430.1571819"
}
},
count {
heavy-atom 30,
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
}
}
}