PC-Compounds ::= {
{
id {
id cid 70304012
},
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,
77,
78,
79
},
element {
cl,
f,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
11,
12,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
28,
28,
29,
30,
32,
33,
33,
34,
34,
34,
35,
35,
36,
36,
37,
38,
38,
40,
40,
40,
41,
41,
42,
42,
42,
43,
43
},
aid2 {
37,
39,
21,
22,
24,
25,
27,
34,
44,
76,
45,
77,
46,
78,
47,
79,
44,
45,
46,
47,
18,
19,
20,
31,
33,
64,
29,
32,
31,
32,
21,
48,
49,
22,
50,
51,
23,
52,
53,
54,
55,
56,
57,
24,
58,
59,
60,
61,
26,
27,
28,
62,
30,
29,
31,
30,
63,
65,
35,
36,
66,
67,
68,
37,
69,
38,
70,
39,
39,
71,
41,
44,
72,
45,
73,
43,
46,
74,
47,
75
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
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,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
planar {
left 40,
ltop 44,
lbottom 72,
right 41,
rtop 73,
rbottom 45,
parity opposite,
type planar
},
planar {
left 42,
ltop 46,
lbottom 74,
right 43,
rtop 75,
rbottom 47,
parity opposite,
type planar
}
},
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,
77,
78,
79
},
conformers {
{
x {
{ 109844, 10, -4 },
{ 127279, 10, -4 },
{ 6106, 10, -4 },
{ 58067, 10, -4 },
{ 58067, 10, -4 },
{ 41989, 10, -4 },
{ 8529, 10, -3 },
{ 41989, 10, -4 },
{ 8529, 10, -3 },
{ 50649, 10, -4 },
{ 7663, 10, -3 },
{ 50649, 10, -4 },
{ 7663, 10, -3 },
{ 23426, 10, -4 },
{ 92872, 10, -4 },
{ 92988, 10, -4 },
{ 102048, 10, -4 },
{ 23426, 10, -4 },
{ 14766, 10, -4 },
{ 32087, 10, -4 },
{ 14766, 10, -4 },
{ 6106, 10, -4 },
{ 40747, 10, -4 },
{ 49407, 10, -4 },
{ 66728, 10, -4 },
{ 75388, 10, -4 },
{ 66728, 10, -4 },
{ 84048, 10, -4 },
{ 84048, 10, -4 },
{ 75388, 10, -4 },
{ 92988, 10, -4 },
{ 102048, 10, -4 },
{ 101474, 10, -4 },
{ 58067, 10, -4 },
{ 101358, 10, -4 },
{ 110191, 10, -4 },
{ 10996, 10, -3 },
{ 118793, 10, -4 },
{ 118677, 10, -4 },
{ 5931, 10, -3 },
{ 6797, 10, -3 },
{ 5931, 10, -3 },
{ 6797, 10, -3 },
{ 50649, 10, -4 },
{ 7663, 10, -3 },
{ 50649, 10, -4 },
{ 7663, 10, -3 },
{ 25547, 10, -4 },
{ 29532, 10, -4 },
{ 18751, 10, -4 },
{ 10781, 10, -4 },
{ 36072, 10, -4 },
{ 28101, 10, -4 },
{ 10781, 10, -4 },
{ 18751, 10, -4 },
{ 3985, 10, -4 },
{ 0, 10, 0 },
{ 36762, 10, -4 },
{ 44732, 10, -4 },
{ 53392, 10, -4 },
{ 45422, 10, -4 },
{ 75388, 10, -4 },
{ 75388, 10, -4 },
{ 87467, 10, -4 },
{ 107406, 10, -4 },
{ 64267, 10, -4 },
{ 58067, 10, -4 },
{ 51867, 10, -4 },
{ 95953, 10, -4 },
{ 110263, 10, -4 },
{ 124198, 10, -4 },
{ 5931, 10, -3 },
{ 6797, 10, -3 },
{ 5931, 10, -3 },
{ 6797, 10, -3 },
{ 3662, 10, -3 },
{ 9066, 10, -3 },
{ 3662, 10, -3 },
{ 9066, 10, -3 }
},
y {
{ 0, 10, 0 },
{ 9799, 10, -4 },
{ 30544, 10, -4 },
{ 40544, 10, -4 },
{ 60544, 10, -4 },
{ 111831, 10, -4 },
{ 106831, 10, -4 },
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{ 151918, 10, -4 },
{ 96831, 10, -4 },
{ 121831, 10, -4 },
{ 141918, 10, -4 },
{ 166918, 10, -4 },
{ 40544, 10, -4 },
{ 30198, 10, -4 },
{ 60891, 10, -4 },
{ 45336, 10, -4 },
{ 30544, 10, -4 },
{ 45544, 10, -4 },
{ 45544, 10, -4 },
{ 25544, 10, -4 },
{ 40544, 10, -4 },
{ 40544, 10, -4 },
{ 45544, 10, -4 },
{ 45544, 10, -4 },
{ 40544, 10, -4 },
{ 55544, 10, -4 },
{ 45544, 10, -4 },
{ 55544, 10, -4 },
{ 60544, 10, -4 },
{ 40198, 10, -4 },
{ 55752, 10, -4 },
{ 25098, 10, -4 },
{ 70544, 10, -4 },
{ 15099, 10, -4 },
{ 29998, 10, -4 },
{ 9999, 10, -4 },
{ 24898, 10, -4 },
{ 14899, 10, -4 },
{ 111831, 10, -4 },
{ 106831, 10, -4 },
{ 156918, 10, -4 },
{ 151918, 10, -4 },
{ 106831, 10, -4 },
{ 111831, 10, -4 },
{ 151918, 10, -4 },
{ 156918, 10, -4 },
{ 24718, 10, -4 },
{ 31621, 10, -4 },
{ 50294, 10, -4 },
{ 50294, 10, -4 },
{ 50294, 10, -4 },
{ 50294, 10, -4 },
{ 20795, 10, -4 },
{ 20795, 10, -4 },
{ 4637, 10, -3 },
{ 39468, 10, -4 },
{ 35795, 10, -4 },
{ 35795, 10, -4 },
{ 50294, 10, -4 },
{ 50294, 10, -4 },
{ 34344, 10, -4 },
{ 66744, 10, -4 },
{ 27161, 10, -4 },
{ 58873, 10, -4 },
{ 70544, 10, -4 },
{ 76744, 10, -4 },
{ 70544, 10, -4 },
{ 12061, 10, -4 },
{ 36198, 10, -4 },
{ 27936, 10, -4 },
{ 118031, 10, -4 },
{ 100631, 10, -4 },
{ 163118, 10, -4 },
{ 145718, 10, -4 },
{ 108731, 10, -4 },
{ 109931, 10, -4 },
{ 153818, 10, -4 },
{ 155018, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
16,
17,
17,
25,
25,
26,
27,
28,
28,
29,
33,
33,
35,
36,
37,
38
},
aid2 {
29,
32,
31,
32,
26,
27,
28,
30,
29,
31,
30,
35,
36,
37,
38,
39,
39
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 664, 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 "2021.10.14"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 5
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 12
},
{
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 "2021.10.14"
},
value binary '00000371F07BBD000400000000000000000000000000000000003C78
81000000000000B1F400001F02100800000C0EE19E2E37FEF7C81600A80326F36C008288293127
A009D8203EEED88F2EE2C5FBDB873C2AEED01BDAF9A7B0D0130E20400102020240004080020404
048000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "N-(3-chloro-4-fluoro-phenyl)-7-methoxy-6-(3-morpholinoprop
oxy)quinazolin-4-amine;fumaric acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-2-butenedioic
acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)propoxy]-4-qui
nazolinamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-but-2-enedioic
acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)
quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-but-2-enedioic
acid;N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazo
lin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E)-but-2-enedioic
acid;N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)
quinazolin-4-amine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(3-chloro-4-fluoro-phenyl)-[7-methoxy-6-(3-morpholinopropo
xy)quinazolin-4-yl]amine;fumaric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H24ClFN4O3.2C4H4O4/c1-29-20-13-19-16(12-21(20)
31-8-2-5-28-6-9-30-10-7-28)22(26-14-25-19)27-15-3-4-18(24)17(23)11-15;2*5-3(6)
1-2-4(7)8/h3-4,11-14H,2,5-10H2,1H3,(H,25,26,27);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YUYJJGBJTPXCEV-LVEZLNDCSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "678.1740137"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C30H32ClFN4O11"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "679.0"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C2C(=C1)N=CN=C2NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.C
(=CC(=O)O)C(=O)O.C(=CC(=O)O)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COC1=C(C=C2C(=NC=NC2=C1)NC3=CC(=C(C=C3)F)Cl)OCCCN4CCOCC4.C
(=C/C(=O)O)\C(=O)O.C(=C/C(=O)O)\C(=O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 218, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "678.1740137"
}
},
count {
heavy-atom 47,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 3,
tautomers -1
}
}
}