PC-Compounds ::= {
{
id {
id cid 33606
},
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,
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
3,
3,
3,
4,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
10,
10,
11,
11,
11,
12,
12,
12
},
aid2 {
9,
22,
9,
4,
5,
6,
7,
5,
8,
13,
9,
14,
15,
16,
17,
18,
19,
20,
10,
21,
11,
12,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 8,
bottom 5,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 4,
bottom 9,
below 14,
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
},
conformers {
{
x {
{ 25, 10, -1 },
{ 4, 10, 0 },
{ 4866, 10, -3 },
{ 4, 10, 0 },
{ 4, 10, 0 },
{ 5366, 10, -3 },
{ 5366, 10, -3 },
{ 35, 10, -1 },
{ 35, 10, -1 },
{ 25, 10, -1 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 34011, 10, -4 },
{ 34011, 10, -4 },
{ 48291, 10, -4 },
{ 5676, 10, -3 },
{ 5903, 10, -3 },
{ 5903, 10, -3 },
{ 5676, 10, -3 },
{ 48291, 10, -4 },
{ 381, 10, -2 },
{ 219, 10, -2 },
{ 25369, 10, -4 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 14631, 10, -4 },
{ 169, 10, -2 },
{ 25369, 10, -4 }
},
y {
{ -1366, 10, -3 },
{ -2232, 10, -3 },
{ 0, 10, 0 },
{ 5, 10, -1 },
{ -5, 10, -1 },
{ -866, 10, -3 },
{ 866, 10, -3 },
{ 1366, 10, -3 },
{ -1366, 10, -3 },
{ 1366, 10, -3 },
{ 2232, 10, -3 },
{ 5, 10, -1 },
{ 3395, 10, -4 },
{ -3395, 10, -4 },
{ -1176, 10, -3 },
{ -1403, 10, -3 },
{ -556, 10, -3 },
{ 556, 10, -3 },
{ 1403, 10, -3 },
{ 1176, 10, -3 },
{ 1903, 10, -3 },
{ -1903, 10, -3 },
{ 2542, 10, -3 },
{ 2769, 10, -3 },
{ 1922, 10, -3 },
{ 81, 10, -2 },
{ -369, 10, -4 },
{ 19, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down
},
aid1 {
4,
5
},
aid2 {
8,
9
}
}
}
}
}
},
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 { 234, 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 2
},
{
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 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 '00000371E07030000000000000000000000018000000000000000000
00000000000000000000001A00000800000F00808000020800000200880220D208000000002000
000008010000080000120001000040000480000800028800000F80000000000000000000000000
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 "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropaneca
rboxylic acid"
},
{
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,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)-1-cyclopropan
ecarboxylic acid"
},
{
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 "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)
cyclopropane-1-carboxylic acid"
},
{
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 "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1
-carboxylic acid"
},
{
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 "(1R,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropane-1
-carboxylic acid"
},
{
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,3S)-2,2-dimethyl-3-(2-methylprop-1-enyl)cyclopropaneca
rboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C10H16O2/c1-6(2)5-7-8(9(11)12)10(7,3)4/h5,7-8H,1-
4H3,(H,11,12)/t7-,8-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XLOPRKKSAJMMEW-YUMQZZPRSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 34, 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 "168.115029749"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C10H16O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "168.23"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(=CC1C(C1(C)C)C(=O)O)C"
},
{
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[C@H]1[C@H](C1(C)C)C(=O)O)C"
},
{
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 { 373, 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 "168.115029749"
}
},
count {
heavy-atom 12,
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
}
}
}