PC-Compounds ::= {
{
id {
id cid 11769676
},
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,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
14,
14,
15,
15,
15
},
aid2 {
6,
13,
8,
25,
13,
5,
10,
13,
6,
7,
16,
8,
17,
9,
12,
9,
18,
14,
11,
19,
20,
12,
21,
22,
23,
15,
24,
26,
27,
28
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 7,
bottom 6,
below 16,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 1,
top 5,
bottom 8,
below 17,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 9,
bottom 6,
below 18,
parity counterclockwise,
type tetrahedral
},
planar {
left 9,
ltop 7,
lbottom 8,
right 14,
rtop 24,
rbottom 15,
parity opposite,
type planar
}
},
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 {
{ 60251, 10, -4 },
{ 35515, 10, -4 },
{ 76184, 10, -4 },
{ 61154, 10, -4 },
{ 52494, 10, -4 },
{ 50402, 10, -4 },
{ 43834, 10, -4 },
{ 40515, 10, -4 },
{ 36464, 10, -4 },
{ 61154, 10, -4 },
{ 52494, 10, -4 },
{ 43834, 10, -4 },
{ 66198, 10, -4 },
{ 26678, 10, -4 },
{ 2, 10, 0 },
{ 45133, 10, -4 },
{ 4993, 10, -3 },
{ 43889, 10, -4 },
{ 6726, 10, -3 },
{ 63275, 10, -4 },
{ 56479, 10, -4 },
{ 48509, 10, -4 },
{ 38464, 10, -4 },
{ 24752, 10, -4 },
{ 38615, 10, -4 },
{ 15385, 10, -4 },
{ 15859, 10, -4 },
{ 24615, 10, -4 }
},
y {
{ -948, 10, -3 },
{ -1702, 10, -3 },
{ -1874, 10, -4 },
{ 7389, 10, -4 },
{ 2389, 10, -4 },
{ -7329, 10, -4 },
{ 7389, 10, -4 },
{ -836, 10, -3 },
{ 718, 10, -4 },
{ 17389, 10, -4 },
{ 22389, 10, -4 },
{ 17389, 10, -4 },
{ -134, 10, -3 },
{ 278, 10, -3 },
{ -4663, 10, -4 },
{ -1861, 10, -4 },
{ -15816, 10, -4 },
{ -13561, 10, -4 },
{ 16312, 10, -4 },
{ 23215, 10, -4 },
{ 27139, 10, -4 },
{ 27139, 10, -4 },
{ 20489, 10, -4 },
{ 8674, 10, -4 },
{ -22389, 10, -4 },
{ -522, 10, -4 },
{ -9277, 10, -4 },
{ -8803, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up
},
aid1 {
5,
6,
8
},
aid2 {
16,
17,
2
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.04.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 385, 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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
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 "2021.05.07"
},
value binary '00000371C07230000000000000000000000000000001E20000002000
00000000160040000000001E00000800000C3CE180060208030006008802204218008000002000
000008000800080B14020081000D500006C6009B9002B0300A0000000000000000000000000000
000000010000280000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[
5.3.1.04,11]undec-7-en-2-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[
5.3.1.04,11]undec-7-en-2-one"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5S,6Z,11S)-6-ethylidene-5-
hydroxy-3-oxa-1-azatricyclo[5.3.1.04,11]undec-7-en-2-one"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[
5.3.1.04,11]undec-7-en-2-one"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5S,6Z,11S)-6-ethylidene-5-oxidanyl-3-oxa-1-azatricyclo
[5.3.1.04,11]undec-7-en-2-one"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,5S,6Z,11S)-6-ethylidene-5-hydroxy-3-oxa-1-azatricyclo[
5.3.1.04,11]undec-7-en-2-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C11H13NO3/c1-2-6-7-4-3-5-12-8(7)10(9(6)13)15-11(1
2)14/h2,4,8-10,13H,3,5H2,1H3/b6-2-/t8-,9-,10-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OJIUACOQFBQCDF-IKXJTIOISA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { -2, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "207.08954328"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C11H13NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "207.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC=C1C(C2C3C1=CCCN3C(=O)O2)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C/C=C/1\[C@@H]([C@@H]2[C@@H]3C1=CCCN3C(=O)O2)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 498, 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 "207.08954328"
}
},
count {
heavy-atom 15,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}