PC-Compounds ::= {
{
id {
id cid 70592670
},
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 {
cl,
o,
o,
c,
c,
c,
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,
h
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
11,
11,
12,
12,
13,
13,
14,
14,
15,
16,
16,
16
},
aid2 {
33,
10,
27,
10,
5,
6,
7,
8,
6,
9,
17,
10,
18,
19,
20,
21,
22,
23,
24,
11,
12,
13,
25,
14,
26,
15,
28,
15,
29,
16,
30,
31,
32
},
order {
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 9,
bottom 6,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 10,
bottom 5,
below 18,
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,
28,
29,
30,
31,
32,
33
},
conformers {
{
x {
{ 6672, 10, -3 },
{ 4135, 10, -3 },
{ 3269, 10, -3 },
{ 1403, 10, -3 },
{ 1903, 10, -3 },
{ 2403, 10, -3 },
{ 1403, 10, -3 },
{ 5369, 10, -4 },
{ 1903, 10, -3 },
{ 3269, 10, -3 },
{ 10369, 10, -4 },
{ 2769, 10, -3 },
{ 10369, 10, -4 },
{ 2769, 10, -3 },
{ 1903, 10, -3 },
{ 1903, 10, -3 },
{ 25018, 10, -4 },
{ 22425, 10, -4 },
{ 2023, 10, -3 },
{ 1403, 10, -3 },
{ 783, 10, -3 },
{ 2269, 10, -4 },
{ 0, 10, 0 },
{ 8469, 10, -4 },
{ 5, 10, -1 },
{ 33059, 10, -4 },
{ 4672, 10, -3 },
{ 5, 10, -1 },
{ 33059, 10, -4 },
{ 1283, 10, -3 },
{ 1903, 10, -3 },
{ 2523, 10, -3 },
{ 7672, 10, -3 }
},
y {
{ 3303, 10, -3 },
{ 5486, 10, -3 },
{ 6986, 10, -3 },
{ 5486, 10, -3 },
{ 462, 10, -2 },
{ 5486, 10, -3 },
{ 6486, 10, -3 },
{ 4986, 10, -3 },
{ 362, 10, -2 },
{ 5986, 10, -3 },
{ 312, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 212, 10, -2 },
{ 162, 10, -2 },
{ 62, 10, -2 },
{ 44595, 10, -4 },
{ 60849, 10, -4 },
{ 6486, 10, -3 },
{ 7106, 10, -3 },
{ 6486, 10, -3 },
{ 5523, 10, -3 },
{ 4676, 10, -3 },
{ 44491, 10, -4 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 5796, 10, -3 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 3303, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
9,
9,
11,
12,
13,
14
},
aid2 {
9,
10,
11,
12,
13,
14,
15,
15
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.05.07"
},
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 { 262, 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 2
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 2
},
{
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 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 "2021.05.07"
},
value binary '00000371E07030000400000000000000000018000000000000003000
00000000000000010000001A00000800000F00809800320880000200880220D208000200002000
0008880100008808203280111080600024800008880788C8F08FC0000000000000008000000000
000000000000000000'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 "(1S,3S)-2,2-dimethyl-3-(p-tolyl)cyclopropanecarboxylic
acid;hydrochloride"
},
{
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 "(1S,3S)-2,2-dimethyl-3-(4-methylphenyl)-1-cyclopropanecarb
oxylic acid;hydrochloride"
},
{
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 "(1S,3S)-2,2-dimethyl-3-(4-methylphenyl)cyclo
propane-1-carboxylic acid;hydrochloride"
},
{
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 "(1S,3S)-2,2-dimethyl-3-(4-methylphenyl)cyclopropane-1-carb
oxylic acid;hydrochloride"
},
{
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 "(1S,3S)-2,2-dimethyl-3-(4-methylphenyl)cyclopropane-1-carb
oxylic acid;hydrochloride"
},
{
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 "(1S,3S)-2,2-dimethyl-3-(p-tolyl)cyclopropanecarboxylic
acid;hydrochloride"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C13H16O2.ClH/c1-8-4-6-9(7-5-8)10-11(12(14)15)13(1
0,2)3;/h4-7,10-11H,1-3H3,(H,14,15);1H/t10-,11+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "HMOBFDLIKZGRHM-VZXYPILPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "240.0917075"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C13H17ClO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "240.72"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)C2C(C2(C)C)C(=O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC1=CC=C(C=C1)[C@H]2[C@@H](C2(C)C)C(=O)O.Cl"
},
{
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 { 373, 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 "240.0917075"
}
},
count {
heavy-atom 16,
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 2,
tautomers -1
}
}
}