PC-Compounds ::= {
{
id {
id cid 121515
},
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
},
element {
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,
1,
2,
2,
3,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
21,
21,
22,
23,
24,
24,
24
},
aid2 {
13,
42,
22,
24,
7,
9,
11,
18,
20,
6,
8,
10,
25,
9,
12,
26,
8,
13,
27,
28,
29,
30,
31,
11,
32,
33,
34,
35,
15,
36,
37,
14,
38,
16,
17,
39,
40,
41,
18,
19,
20,
43,
21,
22,
44,
45,
23,
46,
23,
47,
48,
49,
50
},
order {
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,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 8,
below 25,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 12,
bottom 9,
below 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 3,
top 8,
bottom 13,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 7,
bottom 14,
below 38,
parity clockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 5532, 10, -3 },
{ 2868, 10, -3 },
{ 79557, 10, -4 },
{ 63981, 10, -4 },
{ 88217, 10, -4 },
{ 10211, 10, -3 },
{ 72641, 10, -4 },
{ 823, 10, -2 },
{ 97884, 10, -4 },
{ 81923, 10, -4 },
{ 73263, 10, -4 },
{ 111507, 10, -4 },
{ 63981, 10, -4 },
{ 63981, 10, -4 },
{ 119167, 10, -4 },
{ 5532, 10, -3 },
{ 72641, 10, -4 },
{ 5532, 10, -3 },
{ 46381, 10, -4 },
{ 72641, 10, -4 },
{ 46381, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 95578, 10, -4 },
{ 1022, 10, -2 },
{ 80484, 10, -4 },
{ 80637, 10, -4 },
{ 88256, 10, -4 },
{ 95094, 10, -4 },
{ 103462, 10, -4 },
{ 87463, 10, -4 },
{ 7898, 10, -3 },
{ 7032, 10, -3 },
{ 67723, 10, -4 },
{ 116256, 10, -4 },
{ 108407, 10, -4 },
{ 63981, 10, -4 },
{ 115182, 10, -4 },
{ 123917, 10, -4 },
{ 123152, 10, -4 },
{ 5532, 10, -3 },
{ 7801, 10, -3 },
{ 46453, 10, -4 },
{ 7801, 10, -3 },
{ 46453, 10, -4 },
{ 31963, 10, -4 },
{ 16921, 10, -4 },
{ 14619, 10, -4 },
{ 23079, 10, -4 }
},
y {
{ 235, 10, -3 },
{ -12408, 10, -4 },
{ 14507, 10, -4 },
{ -3265, 10, -3 },
{ 19507, 10, -4 },
{ 13986, 10, -4 },
{ 235, 10, -3 },
{ -238, 10, -4 },
{ 4923, 10, -4 },
{ 32997, 10, -4 },
{ 27997, 10, -4 },
{ 17407, 10, -4 },
{ -265, 10, -3 },
{ -1265, 10, -3 },
{ 10979, 10, -4 },
{ -1765, 10, -3 },
{ -1765, 10, -3 },
{ -2765, 10, -3 },
{ -12303, 10, -4 },
{ -2765, 10, -3 },
{ -32997, 10, -4 },
{ -17442, 10, -4 },
{ -27858, 10, -4 },
{ -17375, 10, -4 },
{ 23757, 10, -4 },
{ 20186, 10, -4 },
{ 5628, 10, -4 },
{ -6211, 10, -4 },
{ -196, 10, -3 },
{ -614, 10, -4 },
{ 2218, 10, -4 },
{ 3578, 10, -3 },
{ 38454, 10, -4 },
{ 33454, 10, -4 },
{ 25213, 10, -4 },
{ 21392, 10, -4 },
{ 22776, 10, -4 },
{ 355, 10, -3 },
{ 6229, 10, -4 },
{ 6994, 10, -4 },
{ 15728, 10, -4 },
{ 855, 10, -3 },
{ -1455, 10, -3 },
{ -6104, 10, -4 },
{ -3075, 10, -3 },
{ -39196, 10, -4 },
{ -30979, 10, -4 },
{ -11994, 10, -4 },
{ -20454, 10, -4 },
{ -22756, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
4,
5,
6,
7,
13,
14,
14,
16,
16,
17,
18,
19,
21,
22
},
aid2 {
18,
20,
25,
12,
27,
1,
16,
17,
18,
19,
20,
21,
22,
23,
23
}
}
}
}
}
},
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 { 432, 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 4
},
{
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 4
},
{
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 '00000371E07B30000000000000000000000000000000000000003C58
B1620000000000B1F000001E00000800000D3CE19E063EC6F3081600A003346744008288203122
2008D8203E6C980E36E2C4B19B84702864C011D8F807B0E0FC0E80400100000200000080020000
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 "(R)-[(2S,4S,5R)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quin
olyl)methanol"
},
{
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 "(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-
methoxy-4-quinolinyl)methanol"
},
{
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 "(R)-[(2S,4S,5R)-5-ethyl-1-azab
icyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methanol"
},
{
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 "(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-
methoxyquinolin-4-yl)methanol"
},
{
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 "(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-
methoxyquinolin-4-yl)methanol"
},
{
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 "(R)-[(2S,4S,5R)-5-ethylquinuclidin-2-yl]-(6-methoxy-4-quin
olyl)methanol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C20H26N2O2/c1-3-13-12-22-9-7-14(13)10-19(22)20(23
)16-6-8-21-18-5-4-15(24-2)11-17(16)18/h4-6,8,11,13-14,19-20,23H,3,7,9-10,12H2,
1-2H3/t13-,14-,19-,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "LJOQGZACKSYWCH-WZBLMQSHSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 31, 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 "326.199428076"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C20H26N2O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "326.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCC1CN2CCC1CC2C(C3=C4C=C(C=CC4=NC=C3)OC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OC)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 { 456, 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 "326.199428076"
}
},
count {
heavy-atom 24,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}