PC-Compounds ::= {
{
id {
id cid 119478
},
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
},
element {
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
11,
13,
13,
13
},
aid2 {
12,
13,
12,
4,
5,
11,
6,
8,
14,
7,
9,
15,
7,
16,
17,
18,
19,
10,
20,
21,
10,
12,
22,
23,
24,
25,
26,
27,
28
},
order {
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 6,
bottom 8,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 9,
bottom 7,
below 15,
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,
25,
26,
27,
28
},
conformers {
{
x {
{ 20159, 10, -4 },
{ 37469, 10, -4 },
{ 35723, 10, -4 },
{ 43089, 10, -4 },
{ 40501, 10, -4 },
{ 57078, 10, -4 },
{ 5449, 10, -3 },
{ 22756, 10, -4 },
{ 2829, 10, -3 },
{ 2, 10, 0 },
{ 30723, 10, -4 },
{ 28639, 10, -4 },
{ 20508, 10, -4 },
{ 45289, 10, -4 },
{ 38301, 10, -4 },
{ 63018, 10, -4 },
{ 59028, 10, -4 },
{ 52541, 10, -4 },
{ 6043, 10, -3 },
{ 22706, 10, -4 },
{ 16613, 10, -4 },
{ 14174, 10, -4 },
{ 36092, 10, -4 },
{ 27623, 10, -4 },
{ 25353, 10, -4 },
{ 14312, 10, -4 },
{ 20724, 10, -4 },
{ 26704, 10, -4 }
},
y {
{ -21051, 10, -4 },
{ -20446, 10, -4 },
{ 22384, 10, -4 },
{ 12558, 10, -4 },
{ 2899, 10, -4 },
{ 747, 10, -3 },
{ -2189, 10, -4 },
{ 9447, 10, -4 },
{ -5758, 10, -4 },
{ -166, 10, -4 },
{ 31045, 10, -4 },
{ -15752, 10, -4 },
{ -31045, 10, -4 },
{ 20769, 10, -4 },
{ -5311, 10, -4 },
{ 5692, 10, -4 },
{ 13356, 10, -4 },
{ -8075, 10, -4 },
{ -3967, 10, -4 },
{ 15647, 10, -4 },
{ 10285, 10, -4 },
{ -2286, 10, -4 },
{ 34145, 10, -4 },
{ 36414, 10, -4 },
{ 27945, 10, -4 },
{ -31261, 10, -4 },
{ -37241, 10, -4 },
{ -30828, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
4,
5
},
aid2 {
14,
15
}
}
}
}
}
},
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 { 26, 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 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 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 2
},
{
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 '00000371C07230000000000000000000000000000001600000002000
00000400000000000000001E00000000000C28C18006020803000400880220D208008000002000
0000080108004800041A00A10004100006800088218398C8A08000000000000000000000000000
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 "methyl
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate"
},
{
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]oct-2-ene-2-carboxylic
acid methyl ester"
},
{
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 "methyl
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate"
},
{
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 "methyl
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate"
},
{
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 "methyl
(1R,5S)-8-methyl-8-azabicyclo[3.2.1]oct-2-ene-2-carboxylate"
},
{
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]oct-2-ene-2-carboxylic
acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H15NO2/c1-11-7-3-5-8(10(12)13-2)9(11)6-4-7/h5,
7,9H,3-4,6H2,1-2H3/t7-,9-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "MPSNEAHFGOEKBI-VXNVDRBHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 11, 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 "181.110278721"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H15NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "181.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1C2CCC1C(=CC2)C(=O)OC"
},
{
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]2CC[C@@H]1C(=CC2)C(=O)OC"
},
{
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 { 295, 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 "181.110278721"
}
},
count {
heavy-atom 13,
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
}
}
}