PC-Compounds ::= {
{
id {
id cid 637986
},
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
},
element {
n,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
1,
2,
2,
2,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9
},
aid2 {
2,
3,
9,
4,
6,
10,
5,
7,
11,
5,
12,
13,
14,
15,
8,
16,
17,
8,
18,
19,
20,
21,
22,
23,
24
},
order {
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
}
},
stereo {
tetrahedral {
center 2,
above 1,
top 4,
bottom 6,
below 10,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 3,
above 1,
top 7,
bottom 5,
below 11,
parity counterclockwise,
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
},
conformers {
{
x {
{ 382, 10, -2 },
{ 33422, 10, -4 },
{ 30833, 10, -4 },
{ 19432, 10, -4 },
{ 16844, 10, -4 },
{ 45632, 10, -4 },
{ 51166, 10, -4 },
{ 53922, 10, -4 },
{ 432, 10, -2 },
{ 35622, 10, -4 },
{ 28633, 10, -4 },
{ 21382, 10, -4 },
{ 13492, 10, -4 },
{ 10904, 10, -4 },
{ 14895, 10, -4 },
{ 4969, 10, -3 },
{ 41465, 10, -4 },
{ 51216, 10, -4 },
{ 57309, 10, -4 },
{ 59671, 10, -4 },
{ 56833, 10, -4 },
{ 3783, 10, -3 },
{ 463, 10, -2 },
{ 48569, 10, -4 }
},
y {
{ 9741, 10, -4 },
{ -9745, 10, -4 },
{ -85, 10, -4 },
{ -14833, 10, -4 },
{ -5173, 10, -4 },
{ -18401, 10, -4 },
{ -3197, 10, -4 },
{ -12809, 10, -4 },
{ 18401, 10, -4 },
{ -17955, 10, -4 },
{ 8125, 10, -4 },
{ -20718, 10, -4 },
{ -1661, 10, -3 },
{ -6951, 10, -4 },
{ 712, 10, -4 },
{ -23088, 10, -4 },
{ -22992, 10, -4 },
{ 3003, 10, -4 },
{ -2359, 10, -4 },
{ -10487, 10, -4 },
{ -18284, 10, -4 },
{ 21501, 10, -4 },
{ 2377, 10, -3 },
{ 15301, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down
},
aid1 {
2,
3
},
aid2 {
10,
11
}
}
}
}
}
},
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 { 991, 10, -1 }
},
{
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 1
},
{
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 0
},
{
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 0
},
{
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 '00000371C07200000000000000000000000000000001600000002C00
00000600000000000000001C00000000000828C100040200030000000000000000000000000000
000000000800000000020080000400000000008000011080000000000000000000000000000000
000000000000000000'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 "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane"
},
{
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 "(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octane"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C8H15N/c1-9-7-3-2-4-8(9)6-5-7/h7-8H,2-6H2,1H3/t7-
,8+"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XLRPYZSEQKXZAA-OCAPTIKFSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 17, 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 "125.120449483"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C8H15N"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "125.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCCC1CC2"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1[C@@H]2CCC[C@H]1CC2"
},
{
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 { 32, 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 "125.120449483"
}
},
count {
heavy-atom 9,
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 1,
tautomers -1
}
}
}