PC-Compounds ::= {
{
id {
id cid 70876022
},
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,
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32,
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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
},
element {
cl,
f,
o,
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,
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,
h
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
28,
28,
29,
29,
30,
31,
32,
33,
33,
34,
34,
35,
36,
37,
38,
38,
40,
40,
40
},
aid2 {
37,
39,
18,
19,
23,
24,
26,
29,
32,
40,
12,
14,
15,
17,
20,
21,
16,
25,
27,
25,
36,
31,
36,
13,
41,
42,
16,
43,
44,
18,
45,
46,
19,
47,
48,
49,
50,
22,
51,
52,
53,
54,
55,
56,
23,
57,
58,
24,
59,
60,
26,
61,
62,
63,
64,
65,
66,
28,
67,
68,
33,
34,
30,
31,
30,
32,
69,
35,
35,
37,
70,
38,
71,
72,
73,
39,
39,
74,
75,
76,
77
},
order {
single,
single,
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
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
},
conformers {
{
x {
{ 123739, 10, -4 },
{ 141174, 10, -4 },
{ 88869, 10, -4 },
{ 2, 10, 0 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 891, 10, -2 },
{ 3732, 10, -3 },
{ 106766, 10, -4 },
{ 115942, 10, -4 },
{ 106882, 10, -4 },
{ 89216, 10, -4 },
{ 97933, 10, -4 },
{ 80382, 10, -4 },
{ 97702, 10, -4 },
{ 98049, 10, -4 },
{ 45981, 10, -4 },
{ 80267, 10, -4 },
{ 97586, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 106882, 10, -4 },
{ 63301, 10, -4 },
{ 115368, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 115252, 10, -4 },
{ 124085, 10, -4 },
{ 89282, 10, -4 },
{ 115942, 10, -4 },
{ 123854, 10, -4 },
{ 132687, 10, -4 },
{ 132572, 10, -4 },
{ 71962, 10, -4 },
{ 87162, 10, -4 },
{ 83098, 10, -4 },
{ 99986, 10, -4 },
{ 104051, 10, -4 },
{ 78329, 10, -4 },
{ 74264, 10, -4 },
{ 103795, 10, -4 },
{ 99889, 10, -4 },
{ 95996, 10, -4 },
{ 91931, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 74174, 10, -4 },
{ 78079, 10, -4 },
{ 99639, 10, -4 },
{ 103704, 10, -4 },
{ 32646, 10, -4 },
{ 24675, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 50656, 10, -4 },
{ 58626, 10, -4 },
{ 1788, 10, -3 },
{ 13894, 10, -4 },
{ 24675, 10, -4 },
{ 32646, 10, -4 },
{ 67287, 10, -4 },
{ 59316, 10, -4 },
{ 89282, 10, -4 },
{ 109847, 10, -4 },
{ 124157, 10, -4 },
{ 89282, 10, -4 },
{ 1213, 10, -2 },
{ 138092, 10, -4 },
{ 78162, 10, -4 },
{ 71962, 10, -4 },
{ 65762, 10, -4 }
},
y {
{ -25473, 10, -4 },
{ -15674, 10, -4 },
{ -45071, 10, -4 },
{ 5071, 10, -4 },
{ 15071, 10, -4 },
{ 35071, 10, -4 },
{ -25072, 10, -4 },
{ 15071, 10, -4 },
{ 4725, 10, -4 },
{ 19863, 10, -4 },
{ 35418, 10, -4 },
{ -15073, 10, -4 },
{ -10174, 10, -4 },
{ -29972, 10, -4 },
{ -30172, 10, -4 },
{ -174, 10, -4 },
{ 20071, 10, -4 },
{ -39971, 10, -4 },
{ -40172, 10, -4 },
{ 20071, 10, -4 },
{ 5071, 10, -4 },
{ 15071, 10, -4 },
{ 15071, 10, -4 },
{ 71, 10, -4 },
{ 14724, 10, -4 },
{ 20071, 10, -4 },
{ -375, 10, -4 },
{ 20071, 10, -4 },
{ 20071, 10, -4 },
{ 15071, 10, -4 },
{ 30071, 10, -4 },
{ 30071, 10, -4 },
{ -10374, 10, -4 },
{ 4525, 10, -4 },
{ 35071, 10, -4 },
{ 30279, 10, -4 },
{ -15474, 10, -4 },
{ -575, 10, -4 },
{ -10574, 10, -4 },
{ 45071, 10, -4 },
{ -9223, 10, -4 },
{ -16079, 10, -4 },
{ -16024, 10, -4 },
{ -9168, 10, -4 },
{ -24122, 10, -4 },
{ -30978, 10, -4 },
{ -31319, 10, -4 },
{ -24371, 10, -4 },
{ 5676, 10, -4 },
{ -118, 10, -3 },
{ 24821, 10, -4 },
{ 24821, 10, -4 },
{ -38824, 10, -4 },
{ -45772, 10, -4 },
{ -46022, 10, -4 },
{ -39166, 10, -4 },
{ 24821, 10, -4 },
{ 24821, 10, -4 },
{ -755, 10, -4 },
{ 6148, 10, -4 },
{ 10322, 10, -4 },
{ 10322, 10, -4 },
{ 20897, 10, -4 },
{ 13994, 10, -4 },
{ -4678, 10, -4 },
{ -4678, 10, -4 },
{ 24821, 10, -4 },
{ 24821, 10, -4 },
{ 8871, 10, -4 },
{ -13412, 10, -4 },
{ 10724, 10, -4 },
{ 41271, 10, -4 },
{ 334, 10, -2 },
{ 2463, 10, -4 },
{ 45071, 10, -4 },
{ 51271, 10, -4 },
{ 45071, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
10,
11,
11,
25,
27,
27,
28,
28,
29,
29,
31,
32,
33,
34,
37,
38
},
aid2 {
25,
36,
31,
36,
28,
33,
34,
30,
31,
30,
32,
35,
35,
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 { 735, 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 10
},
{
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 0
},
{
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 '00000371F07BB9000400000000000000000000000000000000003C78
B1020000000000B1F400001F02000000000C0EE19E2E37F6F7081400A003266364008288293127
A009D8203EEE988F2EE2C5FBDB873C2AEEC01BDAE827B0D0130E20400102020240004080020404
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)-N-(3-morpholinopropyl)quinazolin-4-amine"
},
{
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 "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-[3-(4-morpholinyl)
propoxy]-N-[3-(4-morpholinyl)propyl]-4-quinazolinamine"
},
{
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 "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholi
n-4-ylpropoxy)-N-(3-morpholin-4-ylpropyl)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 "N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylp
ropoxy)-N-(3-morpholin-4-ylpropyl)quinazolin-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 "N-(3-chloranyl-4-fluoranyl-phenyl)-7-methoxy-6-(3-morpholi
n-4-ylpropoxy)-N-(3-morpholin-4-ylpropyl)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]-(3-morpholinopropyl)amine"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C29H37ClFN5O4/c1-37-27-20-26-23(19-28(27)40-13-3-
7-35-11-16-39-17-12-35)29(33-21-32-26)36(22-4-5-25(31)24(30)18-22)8-2-6-34-9-1
4-38-15-10-34/h4-5,18-21H,2-3,6-17H2,1H3"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MCDVSKSUNKYMRM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 43, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "573.2518105"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C29H37ClFN5O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "574.1"
},
{
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=C2N(CCCN3CCOCC3)C4=CC(=C(C=C4)F)Cl)O
CCCN5CCOCC5"
},
{
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(=C1)N=CN=C2N(CCCN3CCOCC3)C4=CC(=C(C=C4)F)Cl)O
CCCN5CCOCC5"
},
{
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 { 724, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "573.2518105"
}
},
count {
heavy-atom 40,
atom-chiral 0,
atom-chiral-def 0,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}