PC-Compounds ::= {
{
id {
id cid 70677415
},
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
},
element {
cl,
f,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
2,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
14,
14,
15,
15,
16,
16
},
aid2 {
35,
17,
11,
13,
9,
10,
26,
13,
16,
7,
10,
11,
18,
8,
19,
20,
9,
21,
22,
12,
23,
24,
25,
27,
28,
29,
30,
31,
14,
15,
32,
17,
33,
17,
34
},
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,
double,
single,
single,
single,
double,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 10,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 4,
top 8,
bottom 12,
below 23,
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
},
conformers {
{
x {
{ 32326, 10, -4 },
{ 74651, 10, -4 },
{ 4001, 10, -3 },
{ 2269, 10, -3 },
{ 57331, 10, -4 },
{ 3135, 10, -3 },
{ 2269, 10, -3 },
{ 1403, 10, -3 },
{ 1403, 10, -3 },
{ 3135, 10, -3 },
{ 4001, 10, -3 },
{ 5369, 10, -4 },
{ 48671, 10, -4 },
{ 48671, 10, -4 },
{ 57331, 10, -4 },
{ 65991, 10, -4 },
{ 65991, 10, -4 },
{ 3135, 10, -3 },
{ 26675, 10, -4 },
{ 18705, 10, -4 },
{ 11909, 10, -4 },
{ 7924, 10, -4 },
{ 1403, 10, -3 },
{ 33471, 10, -4 },
{ 37456, 10, -4 },
{ 2269, 10, -3 },
{ 42131, 10, -4 },
{ 46116, 10, -4 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 43301, 10, -4 },
{ 57331, 10, -4 },
{ 7136, 10, -3 },
{ 42326, 10, -4 }
},
y {
{ 0, 10, 0 },
{ 812, 10, -2 },
{ 612, 10, -2 },
{ 312, 10, -2 },
{ 612, 10, -2 },
{ 462, 10, -2 },
{ 512, 10, -2 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 512, 10, -2 },
{ 312, 10, -2 },
{ 662, 10, -2 },
{ 762, 10, -2 },
{ 812, 10, -2 },
{ 662, 10, -2 },
{ 762, 10, -2 },
{ 524, 10, -2 },
{ 5595, 10, -3 },
{ 5595, 10, -3 },
{ 52026, 10, -4 },
{ 45123, 10, -4 },
{ 3, 10, 0 },
{ 30374, 10, -4 },
{ 37277, 10, -4 },
{ 25, 10, -1 },
{ 45374, 10, -4 },
{ 52277, 10, -4 },
{ 36569, 10, -4 },
{ 281, 10, -2 },
{ 25831, 10, -4 },
{ 793, 10, -2 },
{ 874, 10, -2 },
{ 631, 10, -2 },
{ 0, 10, 0 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
5,
6,
9,
13,
14,
15,
16
},
aid2 {
13,
16,
11,
12,
14,
15,
17,
17
}
}
}
}
}
},
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 { 215, 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 4
},
{
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 3
},
{
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 '00000371E07321000400000000000000000000000000000000002C58
00000000000000018000001F00100000000D28E1920E3E8492C81400A000306744008288203122
2008D8A03E6C980C26E2C4B19B8E3828E6D011C8E8079050030C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-fluoro-2-[[(3R,6R)-6-methyl-3-piperidyl]methoxy]pyridine
;hydrochloride"
},
{
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 "5-fluoro-2-[[(3R,6R)-6-methyl-3-piperidinyl]methoxy]pyridi
ne;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-fluoro-2-[[(3R,6R)-6-methylpiperidin-3-yl]
methoxy]pyridine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-fluoro-2-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]pyridi
ne;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-fluoranyl-2-[[(3R,6R)-6-methylpiperidin-3-yl]methoxy]pyr
idine;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "5-fluoro-2-[[(3R,6R)-6-methyl-3-piperidyl]methoxy]pyridine
;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H17FN2O.ClH/c1-9-2-3-10(6-14-9)8-16-12-5-4-11(
13)7-15-12;/h4-5,7,9-10,14H,2-3,6,8H2,1H3;1H/t9-,10-;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NTYVLGRDXMGVRM-DHTOPLTISA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "260.1091691"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H18ClFN2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "260.73"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1CCC(CN1)COC2=NC=C(C=C2)F.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@H]1CC[C@H](CN1)COC2=NC=C(C=C2)F.Cl"
},
{
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 { 342, 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 "260.1091691"
}
},
count {
heavy-atom 17,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}