PC-Compounds ::= {
{
id {
id cid 5747670
},
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
},
element {
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
11,
11,
12,
13,
13,
13
},
aid2 {
3,
10,
4,
5,
23,
12,
6,
8,
14,
7,
9,
15,
7,
10,
16,
17,
18,
9,
19,
20,
21,
22,
11,
12,
24,
13,
25,
26,
27
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 2,
top 6,
bottom 8,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 2,
top 9,
bottom 7,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 10,
bottom 7,
below 16,
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
},
conformers {
{
x {
{ 44629, 10, -4 },
{ 52956, 10, -4 },
{ 37809, 10, -4 },
{ 57734, 10, -4 },
{ 60323, 10, -4 },
{ 44007, 10, -4 },
{ 40587, 10, -4 },
{ 71724, 10, -4 },
{ 74312, 10, -4 },
{ 39781, 10, -4 },
{ 29965, 10, -4 },
{ 28746, 10, -4 },
{ 2, 10, 0 },
{ 55534, 10, -4 },
{ 62522, 10, -4 },
{ 4993, 10, -3 },
{ 38644, 10, -4 },
{ 3473, 10, -3 },
{ 69774, 10, -4 },
{ 77664, 10, -4 },
{ 80252, 10, -4 },
{ 76261, 10, -4 },
{ 49856, 10, -4 },
{ 2543, 10, -3 },
{ 16994, 10, -4 },
{ 14577, 10, -4 },
{ 23006, 10, -4 }
},
y {
{ -20324, 10, -4 },
{ 2289, 10, -3 },
{ -27638, 10, -4 },
{ 3405, 10, -4 },
{ 13064, 10, -4 },
{ -2515, 10, -4 },
{ 6882, 10, -4 },
{ -1683, 10, -4 },
{ 7976, 10, -4 },
{ -11578, 10, -4 },
{ -13486, 10, -4 },
{ -23412, 10, -4 },
{ -2826, 10, -3 },
{ -4805, 10, -4 },
{ 21275, 10, -4 },
{ -8612, 10, -4 },
{ 1277, 10, -3 },
{ 485, 10, -3 },
{ -7569, 10, -4 },
{ -3461, 10, -4 },
{ 6198, 10, -4 },
{ 13862, 10, -4 },
{ 2826, 10, -3 },
{ -9258, 10, -4 },
{ -22837, 10, -4 },
{ -31266, 10, -4 },
{ -33682, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-down,
aromatic,
aromatic
},
aid1 {
1,
1,
3,
4,
5,
6,
10,
11
},
aid2 {
3,
10,
12,
14,
15,
16,
11,
12
}
}
}
}
}
},
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 { 209, 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 1
},
{
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 '00000371C0732000000000000000000000000000000162C580003000
00000000000000018000001E00140000000D2CC19604328492D00000A901A47242008000002422
002018A13E6C5A00261A009193841180669018884943BCC8A08E00000000000000000000008000
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 "5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-iso
xazole"
},
{
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 "5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methylisox
azole"
},
{
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 "5-[(1R,2S,4S)-7-azabicyclo[2.2.1]hept
an-2-yl]-3-methyl-1,2-oxazole"
},
{
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 "5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2
-oxazole"
},
{
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 "5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-1,2
-oxazole"
},
{
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 "5-[(1R,2S,4S)-7-azabicyclo[2.2.1]heptan-2-yl]-3-methyl-iso
xazole"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H14N2O/c1-6-4-10(13-12-6)8-5-7-2-3-9(8)11-7/h4
,7-9,11H,2-3,5H2,1H3/t7-,8-,9+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GEEFPQBPVBFCSD-XHNCKOQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 12, 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 "178.110613074"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H14N2O"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "178.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NOC(=C1)C2CC3CCC2N3"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=NOC(=C1)[C@H]2C[C@@H]3CC[C@H]2N3"
},
{
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 { 381, 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 "178.110613074"
}
},
count {
heavy-atom 13,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}