PC-Compounds ::= {
{
id {
id cid 10797632
},
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,
o,
o,
n,
n,
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,
3,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
11,
12,
12,
12,
13,
13,
13
},
aid2 {
8,
20,
10,
11,
6,
9,
11,
10,
13,
21,
7,
10,
14,
8,
15,
16,
9,
17,
18,
19,
12,
22,
23,
24,
25,
26,
27
},
order {
single,
single,
double,
double,
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 6,
above 4,
top 7,
bottom 10,
below 14,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 9,
bottom 7,
below 17,
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 {
{ 65421, 10, -4 },
{ 34863, 10, -4 },
{ 45883, 10, -4 },
{ 54543, 10, -4 },
{ 29511, 10, -4 },
{ 46453, 10, -4 },
{ 49543, 10, -4 },
{ 59543, 10, -4 },
{ 62633, 10, -4 },
{ 36942, 10, -4 },
{ 54543, 10, -4 },
{ 63203, 10, -4 },
{ 2, 10, 0 },
{ 45483, 10, -4 },
{ 50191, 10, -4 },
{ 43478, 10, -4 },
{ 56728, 10, -4 },
{ 65733, 10, -4 },
{ 68297, 10, -4 },
{ 71587, 10, -4 },
{ 308, 10, -2 },
{ 60103, 10, -4 },
{ 68572, 10, -4 },
{ 66303, 10, -4 },
{ 18084, 10, -4 },
{ 14103, 10, -4 },
{ 21916, 10, -4 }
},
y {
{ 19239, 10, -4 },
{ -11233, 10, -4 },
{ -19239, 10, -4 },
{ -4239, 10, -4 },
{ 524, 10, -3 },
{ 1639, 10, -4 },
{ 11149, 10, -4 },
{ 11149, 10, -4 },
{ 1639, 10, -4 },
{ -1452, 10, -4 },
{ -14239, 10, -4 },
{ -19239, 10, -4 },
{ 215, 10, -3 },
{ -4485, 10, -4 },
{ 17315, 10, -4 },
{ 12438, 10, -4 },
{ 16673, 10, -4 },
{ -3731, 10, -4 },
{ 416, 10, -3 },
{ 18591, 10, -4 },
{ 11304, 10, -4 },
{ -24609, 10, -4 },
{ -22339, 10, -4 },
{ -1387, 10, -3 },
{ 8046, 10, -4 },
{ 234, 10, -4 },
{ -3747, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up
},
aid1 {
6,
8
},
aid2 {
10,
1
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
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 { 229, 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 3
},
{
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 1
},
{
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 '00000371C07330000000000000000000000000000001600000000000
00000000000000000000001E0010080000083CE18006020003C002000800011010000000000000
000000818800000250120080201440000616009000003A01000000000000000000000000000000
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 "(2S,4R)-1-acetyl-4-hydroxy-N-methyl-pyrrolidine-2-carboxam
ide"
},
{
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 "(2S,4R)-1-acetyl-4-hydroxy-N-methyl-2-pyrrolidinecarboxami
de"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-1-acetyl-4-hydroxy-N-methylpy
rrolidine-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-1-acetyl-4-hydroxy-N-methylpyrrolidine-2-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-1-ethanoyl-N-methyl-4-oxidanyl-pyrrolidine-2-carbo
xamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S,4R)-1-acetyl-4-hydroxy-N-methyl-pyrrolidine-2-carboxam
ide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C8H14N2O3/c1-5(11)10-4-6(12)3-7(10)8(13)9-2/h6-7,
12H,3-4H2,1-2H3,(H,9,13)/t6-,7+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "XAZYBLFYZNUKHD-RQJHMYQMSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -22, 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 "186.10044231"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C8H14N2O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "186.21"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N1CC(CC1C(=O)NC)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(=O)N1C[C@@H](C[C@H]1C(=O)NC)O"
},
{
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 { 696, 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 "186.10044231"
}
},
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
}
}
}