PC-Compounds ::= {
{
id {
id cid 70559790
},
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,
34,
35,
36,
37,
38,
39,
40
},
element {
o,
o,
c,
c,
c,
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,
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,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18
},
aid2 {
9,
31,
9,
4,
5,
6,
7,
5,
8,
19,
9,
20,
21,
22,
23,
24,
25,
26,
10,
11,
12,
27,
13,
28,
14,
29,
14,
30,
15,
16,
17,
32,
18,
33,
34,
35,
36,
37,
38,
39,
40
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 3,
top 8,
bottom 5,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 9,
bottom 4,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 16,
bottom 17,
below 32,
parity any,
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,
34,
35,
36,
37,
38,
39,
40
},
conformers {
{
x {
{ 55981, 10, -4 },
{ 4732, 10, -3 },
{ 2866, 10, -3 },
{ 3366, 10, -3 },
{ 3866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 4732, 10, -3 },
{ 25, 10, -1 },
{ 4232, 10, -3 },
{ 25, 10, -1 },
{ 4232, 10, -3 },
{ 3366, 10, -3 },
{ 3366, 10, -3 },
{ 4232, 10, -3 },
{ 25, 10, -1 },
{ 4232, 10, -3 },
{ 39649, 10, -4 },
{ 37056, 10, -4 },
{ 3486, 10, -3 },
{ 2866, 10, -3 },
{ 2246, 10, -3 },
{ 169, 10, -2 },
{ 14631, 10, -4 },
{ 231, 10, -2 },
{ 19631, 10, -4 },
{ 4769, 10, -3 },
{ 19631, 10, -4 },
{ 4769, 10, -3 },
{ 6135, 10, -3 },
{ 3366, 10, -3 },
{ 48426, 10, -4 },
{ 44441, 10, -4 },
{ 219, 10, -2 },
{ 19631, 10, -4 },
{ 281, 10, -2 },
{ 3612, 10, -3 },
{ 4232, 10, -3 },
{ 4852, 10, -3 }
},
y {
{ 2433, 10, -3 },
{ 3933, 10, -3 },
{ 2433, 10, -3 },
{ 1567, 10, -3 },
{ 2433, 10, -3 },
{ 3433, 10, -3 },
{ 1933, 10, -3 },
{ 567, 10, -3 },
{ 2933, 10, -3 },
{ 67, 10, -3 },
{ 67, 10, -3 },
{ -933, 10, -3 },
{ -933, 10, -3 },
{ -1433, 10, -3 },
{ -2433, 10, -3 },
{ -2933, 10, -3 },
{ -2933, 10, -3 },
{ -3933, 10, -3 },
{ 14065, 10, -4 },
{ 30319, 10, -4 },
{ 3433, 10, -3 },
{ 4053, 10, -3 },
{ 3433, 10, -3 },
{ 247, 10, -2 },
{ 1623, 10, -3 },
{ 13961, 10, -4 },
{ 377, 10, -3 },
{ 377, 10, -3 },
{ -1243, 10, -3 },
{ -1243, 10, -3 },
{ 2743, 10, -3 },
{ -3053, 10, -3 },
{ -30407, 10, -4 },
{ -23504, 10, -4 },
{ -23961, 10, -4 },
{ -3243, 10, -3 },
{ -347, 10, -2 },
{ -3933, 10, -3 },
{ -4553, 10, -3 },
{ -3933, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
4,
5,
8,
8,
10,
11,
12,
13,
15
},
aid2 {
8,
9,
10,
11,
12,
13,
14,
14,
17
}
}
}
}
}
},
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 { 313, 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 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 4
},
{
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 '00000371E07830000000000000000000000018000000000000003000
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-(4-sec-butylphenyl)cyclopropanecarb
oxylic acid"
},
{
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)-3-(4-butan-2-ylphenyl)-2,2-dimethyl-1-cyclopropane
carboxylic acid"
},
{
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)-3-(4-butan-2-ylphenyl)-2,2-dimethylc
yclopropane-1-carboxylic acid"
},
{
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)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-
carboxylic acid"
},
{
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)-3-(4-butan-2-ylphenyl)-2,2-dimethyl-cyclopropane-1
-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(1S,3S)-2,2-dimethyl-3-(4-sec-butylphenyl)cyclopropanecarb
oxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H22O2/c1-5-10(2)11-6-8-12(9-7-11)13-14(15(17)1
8)16(13,3)4/h6-10,13-14H,5H2,1-4H3,(H,17,18)/t10?,13-,14+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WKBJPKQCEJIZJK-INPHSSGZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 41, 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 "246.161979940"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H22O2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "246.34"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1=CC=C(C=C1)C2C(C2(C)C)C(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCC(C)C1=CC=C(C=C1)[C@H]2[C@@H](C2(C)C)C(=O)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 { 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 "246.161979940"
}
},
count {
heavy-atom 18,
atom-chiral 3,
atom-chiral-def 2,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}