PC-Compounds ::= {
{
id {
id cid 2753
},
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
},
element {
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
20,
21,
21,
22,
23,
23,
24,
24
},
aid2 {
12,
16,
17,
25,
6,
12,
13,
20,
25,
50,
7,
8,
26,
9,
27,
28,
10,
29,
30,
11,
31,
32,
11,
33,
34,
35,
36,
14,
37,
38,
39,
15,
40,
41,
16,
42,
43,
44,
45,
19,
21,
19,
20,
23,
46,
22,
22,
47,
48,
24,
49,
25,
51
},
order {
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,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
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
},
conformers {
{
x {
{ 54679, 10, -4 },
{ 89282, 10, -4 },
{ 141903, 10, -4 },
{ 45961, 10, -4 },
{ 124583, 10, -4 },
{ 3732, 10, -3 },
{ 37359, 10, -4 },
{ 28641, 10, -4 },
{ 28718, 10, -4 },
{ 2, 10, 0 },
{ 20038, 10, -4 },
{ 54641, 10, -4 },
{ 45923, 10, -4 },
{ 63282, 10, -4 },
{ 71961, 10, -4 },
{ 80602, 10, -4 },
{ 97922, 10, -4 },
{ 115923, 10, -4 },
{ 106983, 10, -4 },
{ 115923, 10, -4 },
{ 97922, 10, -4 },
{ 106983, 10, -4 },
{ 124583, 10, -4 },
{ 133243, 10, -4 },
{ 133243, 10, -4 },
{ 37296, 10, -4 },
{ 4346, 10, -3 },
{ 39502, 10, -4 },
{ 24637, 10, -4 },
{ 32608, 10, -4 },
{ 32722, 10, -4 },
{ 24751, 10, -4 },
{ 13898, 10, -4 },
{ 17857, 10, -4 },
{ 1794, 10, -3 },
{ 13929, 10, -4 },
{ 39723, 10, -4 },
{ 45899, 10, -4 },
{ 52123, 10, -4 },
{ 59278, 10, -4 },
{ 67249, 10, -4 },
{ 75965, 10, -4 },
{ 67994, 10, -4 },
{ 76598, 10, -4 },
{ 84569, 10, -4 },
{ 107055, 10, -4 },
{ 92565, 10, -4 },
{ 107055, 10, -4 },
{ 124583, 10, -4 },
{ 124583, 10, -4 },
{ 138612, 10, -4 }
},
y {
{ 15737, 10, -4 },
{ 5604, 10, -4 },
{ -14638, 10, -4 },
{ 771, 10, -4 },
{ -14638, 10, -4 },
{ 5804, 10, -4 },
{ 15804, 10, -4 },
{ 838, 10, -4 },
{ 20838, 10, -4 },
{ 5871, 10, -4 },
{ 15871, 10, -4 },
{ 5738, 10, -4 },
{ -9229, 10, -4 },
{ 704, 10, -4 },
{ 5671, 10, -4 },
{ 637, 10, -4 },
{ 571, 10, -4 },
{ 362, 10, -4 },
{ 5709, 10, -4 },
{ -9638, 10, -4 },
{ -9846, 10, -4 },
{ -14984, 10, -4 },
{ 5362, 10, -4 },
{ 362, 10, -4 },
{ -9638, 10, -4 },
{ -396, 10, -4 },
{ 14704, 10, -4 },
{ 21622, 10, -4 },
{ -3896, 10, -4 },
{ -3927, 10, -4 },
{ 25572, 10, -4 },
{ 25602, 10, -4 },
{ 6971, 10, -4 },
{ 53, 10, -4 },
{ 21705, 10, -4 },
{ 14818, 10, -4 },
{ -9205, 10, -4 },
{ -15429, 10, -4 },
{ -9253, 10, -4 },
{ -403, 10, -3 },
{ -4061, 10, -4 },
{ 10405, 10, -4 },
{ 10436, 10, -4 },
{ -4097, 10, -4 },
{ -4127, 10, -4 },
{ 11909, 10, -4 },
{ -12966, 10, -4 },
{ -21184, 10, -4 },
{ 11562, 10, -4 },
{ -20838, 10, -4 },
{ 3462, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
17,
17,
18,
18,
18,
20,
21,
23,
24
},
aid2 {
20,
25,
19,
21,
19,
20,
23,
22,
22,
24,
25
}
}
}
}
}
},
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 { 499, 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 3
},
{
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 1
},
{
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 6
},
{
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 '00000371E07B30000000000000000000000000000000000000003060
80000000000000810000001E00100000000C2CE1980632C683C004008802255250008208002122
000888010E6CC80C2632C4B19B863828E4D611C8E987B2C0100E00400100000200000080020000
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 "N-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butan
amide"
},
{
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-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butan
amide"
},
{
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-cyclohexyl-N-methyl-4-[(2-oxo-1H-qu
inolin-6-yl)oxy]butanamide"
},
{
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-cyclohexyl-N-methyl-4-[(2-oxo-1H-quinolin-6-yl)oxy]butan
amide"
},
{
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-cyclohexyl-N-methyl-4-[(2-oxidanylidene-1H-quinolin-6-yl
)oxy]butanamide"
},
{
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 "N-cyclohexyl-4-[(2-keto-1H-quinolin-6-yl)oxy]-N-methyl-but
yramide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H26N2O3/c1-22(16-6-3-2-4-7-16)20(24)8-5-13-25-
17-10-11-18-15(14-17)9-12-19(23)21-18/h9-12,14,16H,2-8,13H2,1H3,(H,21,23)"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UIAYVIIHMORPSJ-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 { 29, 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 "342.19434270"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H26N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "342.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN(C1CCCCC1)C(=O)CCCOC2=CC3=C(C=C2)NC(=O)C=C3"
},
{
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 { 586, 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 "342.19434270"
}
},
count {
heavy-atom 25,
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
}
}
}