PC-Compounds ::= {
{
id {
id cid 5748487
},
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,
29,
30,
31,
32,
33
},
element {
o,
o,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
12,
12,
12,
13,
13,
13,
14,
14
},
aid2 {
7,
27,
8,
30,
11,
14,
33,
11,
12,
24,
7,
8,
9,
10,
11,
15,
16,
17,
18,
19,
20,
21,
22,
23,
13,
25,
26,
14,
28,
29,
31,
32
},
order {
single,
single,
single,
single,
double,
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,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 1,
top 6,
bottom 11,
below 15,
parity clockwise,
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,
29,
30,
31,
32,
33
},
conformers {
{
x {
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 6001, 10, -3 },
{ 103312, 10, -4 },
{ 68671, 10, -4 },
{ 4269, 10, -3 },
{ 5135, 10, -3 },
{ 3403, 10, -3 },
{ 3769, 10, -3 },
{ 4769, 10, -3 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 85991, 10, -4 },
{ 94651, 10, -4 },
{ 5672, 10, -3 },
{ 30044, 10, -4 },
{ 38015, 10, -4 },
{ 43059, 10, -4 },
{ 3459, 10, -3 },
{ 3232, 10, -3 },
{ 4232, 10, -3 },
{ 5079, 10, -3 },
{ 53059, 10, -4 },
{ 68671, 10, -4 },
{ 73346, 10, -4 },
{ 81316, 10, -4 },
{ 5672, 10, -3 },
{ 89976, 10, -4 },
{ 82006, 10, -4 },
{ 2, 10, 0 },
{ 90666, 10, -4 },
{ 98637, 10, -4 },
{ 108681, 10, -4 }
},
y {
{ 1095, 10, -3 },
{ -405, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ -905, 10, -3 },
{ 461, 10, -3 },
{ -1271, 10, -3 },
{ -405, 10, -3 },
{ -405, 10, -3 },
{ 95, 10, -3 },
{ -405, 10, -3 },
{ 405, 10, -3 },
{ -138, 10, -2 },
{ -138, 10, -2 },
{ 771, 10, -3 },
{ 998, 10, -3 },
{ 151, 10, -3 },
{ -1581, 10, -3 },
{ -1808, 10, -3 },
{ -961, 10, -3 },
{ 715, 10, -3 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ 1405, 10, -3 },
{ 5699, 10, -4 },
{ 5699, 10, -4 },
{ -715, 10, -3 },
{ -8799, 10, -4 },
{ -8799, 10, -4 },
{ -215, 10, -3 }
},
style {
annotation {
wedge-down
},
aid1 {
7
},
aid2 {
1
}
}
}
}
}
},
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 { 182, 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 4
},
{
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 4
},
{
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 6
},
{
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 '00000371E07238000000000000000000000000000000000000000000
00000000000000000000001E00100800000E14E18006020002C002000800011010020000000000
000000814800000210100080000440000716009000002200000900000000000000000000000000
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 "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butana
mide"
},
{
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 "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanam
ide"
},
{
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 "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-d
imethylbutanamide"
},
{
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 "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanam
ide"
},
{
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 "(2S)-3,3-dimethyl-2,4-bis(oxidanyl)-N-(3-oxidanylpropyl)bu
tanamide"
},
{
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 "(2S)-2,4-dihydroxy-N-(3-hydroxypropyl)-3,3-dimethyl-butyra
mide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C9H19NO4/c1-9(2,6-12)7(13)8(14)10-4-3-5-11/h7,11-
13H,3-6H2,1-2H3,(H,10,14)/t7-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SNPLKNRPJHDVJA-SSDOTTSWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { -9, 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 "205.13140809"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C9H19NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "205.25"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(CO)C(C(=O)NCCCO)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)(CO)[C@@H](C(=O)NCCCO)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 898, 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 "205.13140809"
}
},
count {
heavy-atom 14,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}