PC-Compounds ::= {
{
id {
id cid 69924197
},
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 {
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
17,
17,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
21,
30,
6,
12,
42,
7,
13,
43,
13,
17,
16,
26,
27,
8,
9,
32,
10,
11,
33,
10,
34,
35,
11,
36,
37,
38,
39,
40,
41,
14,
44,
45,
15,
19,
20,
16,
46,
18,
18,
23,
24,
21,
47,
22,
48,
25,
25,
49,
28,
50,
29,
51,
52,
53,
54,
55,
56,
57,
58,
29,
59,
60,
31,
61,
62,
63,
64,
65
},
order {
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,
double,
single,
double,
single,
single,
single,
double,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
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 {
{ 141923, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 4666, 10, -3 },
{ 4666, 10, -3 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 89962, 10, -4 },
{ 72641, 10, -4 },
{ 81301, 10, -4 },
{ 107282, 10, -4 },
{ 55321, 10, -4 },
{ 115942, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 38, 10, -1 },
{ 124603, 10, -4 },
{ 115942, 10, -4 },
{ 133263, 10, -4 },
{ 124603, 10, -4 },
{ 29061, 10, -4 },
{ 29061, 10, -4 },
{ 133263, 10, -4 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 150583, 10, -4 },
{ 159244, 10, -4 },
{ 95331, 10, -4 },
{ 67272, 10, -4 },
{ 85287, 10, -4 },
{ 77316, 10, -4 },
{ 92082, 10, -4 },
{ 96067, 10, -4 },
{ 70521, 10, -4 },
{ 66535, 10, -4 },
{ 77316, 10, -4 },
{ 85287, 10, -4 },
{ 98622, 10, -4 },
{ 63981, 10, -4 },
{ 103297, 10, -4 },
{ 111267, 10, -4 },
{ 6069, 10, -3 },
{ 124603, 10, -4 },
{ 110573, 10, -4 },
{ 124603, 10, -4 },
{ 29132, 10, -4 },
{ 29132, 10, -4 },
{ 138632, 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 },
{ 154569, 10, -4 },
{ 146598, 10, -4 },
{ 156144, 10, -4 },
{ 164613, 10, -4 },
{ 162344, 10, -4 }
},
y {
{ 6, 10, -2 },
{ 56, 10, -2 },
{ -144, 10, -2 },
{ -144, 10, -2 },
{ 156, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ -144, 10, -2 },
{ 6, 10, -2 },
{ -94, 10, -2 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ 56, 10, -2 },
{ -94, 10, -2 },
{ 6, 10, -2 },
{ 6, 10, -2 },
{ 156, 10, -2 },
{ 56, 10, -2 },
{ 206, 10, -2 },
{ -14747, 10, -4 },
{ 5947, 10, -4 },
{ 156, 10, -2 },
{ 206, 10, -2 },
{ 206, 10, -2 },
{ -9608, 10, -4 },
{ 808, 10, -4 },
{ 56, 10, -2 },
{ 6, 10, -2 },
{ -25, 10, -2 },
{ -63, 10, -2 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ -15226, 10, -4 },
{ -8323, 10, -4 },
{ 6426, 10, -4 },
{ -477, 10, -4 },
{ -1915, 10, -3 },
{ -1915, 10, -3 },
{ 118, 10, -2 },
{ -206, 10, -2 },
{ -4149, 10, -4 },
{ -4149, 10, -4 },
{ 37, 10, -2 },
{ -56, 10, -2 },
{ 187, 10, -2 },
{ 268, 10, -2 },
{ -20946, 10, -4 },
{ 12146, 10, -4 },
{ 187, 10, -2 },
{ 15231, 10, -4 },
{ 237, 10, -2 },
{ 25969, 10, -4 },
{ 25969, 10, -4 },
{ 237, 10, -2 },
{ 15231, 10, -4 },
{ -12729, 10, -4 },
{ 3929, 10, -4 },
{ 1035, 10, -3 },
{ 1035, 10, -3 },
{ -4769, 10, -4 },
{ -25, 10, -2 },
{ 5969, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
13,
14,
14,
15,
16,
17,
17,
18,
19,
20,
21,
22,
23,
24,
28
},
aid2 {
13,
17,
15,
19,
20,
16,
18,
18,
23,
24,
21,
22,
25,
25,
28,
29,
29
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 522, 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 5
},
{
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 8
},
{
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 '00000371F07BA0000000000000000000000000000000000000003C60
C1000000000000B1F400001E00100000000C2CE19E0633F6F3C81400A003266264008288292122
200998A03E6C988C26E2C4F9DB863C28ECD013C8E827B0C0900E00000100000200000001020000
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 "N2-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-N4,N4-dimet
hyl-quinoline-2,4-diamine"
},
{
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 "N2-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-N4,N4-dimet
hylquinoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-4-<
I>N,4-N-dimethylquinoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-N-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-4-N,4-N-di
methylquinoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "N2-[4-[(3-ethoxyphenyl)methylamino]cyclohexyl]-N4,N4-dimet
hyl-quinoline-2,4-diamine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "[2-[[4-[(3-ethoxybenzyl)amino]cyclohexyl]amino]-4-quinolyl
]-dimethyl-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/C26H34N4O/c1-4-31-22-9-7-8-19(16-22)18-27-20-12-1
4-21(15-13-20)28-26-17-25(30(2)3)23-10-5-6-11-24(23)29-26/h5-11,16-17,20-21,27
H,4,12-15,18H2,1-3H3,(H,28,29)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "DDVDYGVVFZAVOM-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 54, 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 "418.27326172"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H34N4O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "418.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=CC(=C1)CNC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCOC1=CC=CC(=C1)CNC2CCC(CC2)NC3=NC4=CC=CC=C4C(=C3)N(C)C"
},
{
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 { 494, 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 "418.27326172"
}
},
count {
heavy-atom 31,
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
}
}
}