PC-Compounds ::= {
{
id {
id cid 69923632
},
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
},
element {
f,
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,
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,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
23,
23,
24,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
30,
31,
32,
32,
32
},
aid2 {
22,
25,
32,
8,
14,
45,
13,
15,
46,
14,
19,
18,
27,
28,
9,
10,
13,
33,
11,
12,
34,
11,
35,
36,
12,
37,
38,
39,
40,
41,
42,
43,
44,
16,
17,
47,
48,
18,
49,
21,
22,
20,
20,
23,
24,
25,
50,
26,
29,
51,
30,
52,
31,
31,
53,
54,
55,
56,
57,
58,
59,
30,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
single,
single,
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
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
},
conformers {
{
x {
{ 133263, 10, -4 },
{ 133263, 10, -4 },
{ 63981, 10, -4 },
{ 107282, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 89962, 10, -4 },
{ 81301, 10, -4 },
{ 81301, 10, -4 },
{ 72641, 10, -4 },
{ 98622, 10, -4 },
{ 55321, 10, -4 },
{ 115942, 10, -4 },
{ 55321, 10, -4 },
{ 124603, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 124603, 10, -4 },
{ 133263, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 133263, 10, -4 },
{ 141923, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 141923, 10, -4 },
{ 141923, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 102607, 10, -4 },
{ 94637, 10, -4 },
{ 63981, 10, -4 },
{ 107282, 10, -4 },
{ 119928, 10, -4 },
{ 111957, 10, -4 },
{ 6069, 10, -3 },
{ 119233, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 147292, 10, -4 },
{ 58421, 10, -4 },
{ 6069, 10, -3 },
{ 52221, 10, -4 },
{ 411, 10, -2 },
{ 32631, 10, -4 },
{ 349, 10, -2 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 147292, 10, -4 },
{ 138823, 10, -4 },
{ 147292, 10, -4 },
{ 145023, 10, -4 }
},
y {
{ 2, 10, 0 },
{ -2, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ -1, 10, 0 },
{ 2, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ 1, 10, 0 },
{ -10347, 10, -4 },
{ 10347, 10, -4 },
{ -1, 10, 0 },
{ 5, 10, -1 },
{ 25, 10, -1 },
{ 25, 10, -1 },
{ -5208, 10, -4 },
{ 5208, 10, -4 },
{ -5, 10, -1 },
{ -25, 10, -1 },
{ 19, 10, -2 },
{ -19, 10, -2 },
{ -10826, 10, -4 },
{ -3923, 10, -4 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -1475, 10, -3 },
{ -1475, 10, -3 },
{ 10826, 10, -4 },
{ 3923, 10, -4 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ -162, 10, -2 },
{ -12, 10, -2 },
{ 1475, 10, -3 },
{ 1475, 10, -3 },
{ 81, 10, -2 },
{ -81, 10, -2 },
{ -16546, 10, -4 },
{ 16546, 10, -4 },
{ 81, 10, -2 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 30369, 10, -4 },
{ 30369, 10, -4 },
{ 281, 10, -2 },
{ 19631, 10, -4 },
{ -8329, 10, -4 },
{ 8329, 10, -4 },
{ -81, 10, -2 },
{ -30369, 10, -4 },
{ -281, 10, -2 },
{ -19631, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
14,
16,
17,
17,
18,
19,
19,
20,
21,
22,
23,
24,
25,
26,
29
},
aid2 {
14,
19,
16,
18,
21,
22,
20,
20,
23,
24,
25,
26,
29,
30,
31,
31,
30
}
}
}
}
}
},
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 { 556, 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 6
},
{
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 2
},
{
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 8
},
{
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 '00000371F07BA1000000000000000000000000000000000000003C60
C1000000000000B1F400001F00100000000D2CC19E0E33F6F3C81400A003266264008288292122
200998A03E6C988C26E2C4F9DB8434286CD013C8E827B0C0900E00000100000200001000020000
040000000000000000'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 "N2-[4-[[(2-fluoro-5-methoxy-phenyl)methylamino]methyl]cycl
ohexyl]-N4,N4-dimethyl-quinoline-2,4-diamine"
},
{
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 "N2-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cyclo
hexyl]-N4,N4-dimethylquinoline-2,4-diamine"
},
{
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 "2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]meth
yl]cyclohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine"
},
{
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 "2-N-[4-[[(2-fluoro-5-methoxyphenyl)methylamino]methyl]cycl
ohexyl]-4-N,4-N-dimethylquinoline-2,4-diamine"
},
{
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 "N2-[4-[[(2-fluoranyl-5-methoxy-phenyl)methylamino]methyl]c
yclohexyl]-N4,N4-dimethyl-quinoline-2,4-diamine"
},
{
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 "[2-[[4-[[(2-fluoro-5-methoxy-benzyl)amino]methyl]cyclohexy
l]amino]-4-quinolyl]-dimethyl-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/C26H33FN4O/c1-31(2)25-15-26(30-24-7-5-4-6-22(24)2
5)29-20-10-8-18(9-11-20)16-28-17-19-14-21(32-3)12-13-23(19)27/h4-7,12-15,18,20
,28H,8-11,16-17H2,1-3H3,(H,29,30)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SIFXRLHMZVZFHF-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 { 53, 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 "436.26383985"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H33FN4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "436.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)CNCC4=C(C=CC(=C4)OC)F"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C)C1=CC(=NC2=CC=CC=C21)NC3CCC(CC3)CNCC4=C(C=CC(=C4)OC)F"
},
{
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 { 494, 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 "436.26383985"
}
},
count {
heavy-atom 32,
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
}
}
}