PC-Compounds ::= {
{
id {
id cid 70560832
},
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,
12,
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,
13,
27,
14,
28,
13,
14,
15,
29,
30,
16,
17,
18,
32,
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 5,
bottom 8,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 3,
top 9,
bottom 4,
below 20,
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,
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 },
{ 4232, 10, -3 },
{ 25, 10, -1 },
{ 3366, 10, -3 },
{ 4232, 10, -3 },
{ 25, 10, -1 },
{ 3366, 10, -3 },
{ 3366, 10, -3 },
{ 4366, 10, -3 },
{ 2366, 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 },
{ 4769, 10, -3 },
{ 19631, 10, -4 },
{ 4769, 10, -3 },
{ 19631, 10, -4 },
{ 6135, 10, -3 },
{ 2746, 10, -3 },
{ 3366, 10, -3 },
{ 3986, 10, -3 },
{ 4366, 10, -3 },
{ 4986, 10, -3 },
{ 4366, 10, -3 },
{ 2366, 10, -3 },
{ 1746, 10, -3 },
{ 2366, 10, -3 }
},
y {
{ 2183, 10, -3 },
{ 3683, 10, -3 },
{ 2183, 10, -3 },
{ 1317, 10, -3 },
{ 2183, 10, -3 },
{ 3183, 10, -3 },
{ 1683, 10, -3 },
{ 317, 10, -3 },
{ 2683, 10, -3 },
{ -183, 10, -3 },
{ -183, 10, -3 },
{ -1683, 10, -3 },
{ -1183, 10, -3 },
{ -1183, 10, -3 },
{ -2683, 10, -3 },
{ -3683, 10, -3 },
{ -2683, 10, -3 },
{ -2683, 10, -3 },
{ 11565, 10, -4 },
{ 27819, 10, -4 },
{ 3183, 10, -3 },
{ 3803, 10, -3 },
{ 3183, 10, -3 },
{ 222, 10, -2 },
{ 1373, 10, -3 },
{ 11461, 10, -4 },
{ 127, 10, -3 },
{ 127, 10, -3 },
{ -1493, 10, -3 },
{ -1493, 10, -3 },
{ 2493, 10, -3 },
{ -3683, 10, -3 },
{ -4303, 10, -3 },
{ -3683, 10, -3 },
{ -3303, 10, -3 },
{ -2683, 10, -3 },
{ -2063, 10, -3 },
{ -2063, 10, -3 },
{ -2683, 10, -3 },
{ -3303, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
8,
8,
10,
11,
12,
12
},
aid2 {
8,
9,
10,
11,
13,
14,
13,
14
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 33, 10, 1 }
},
{
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 2
},
{
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 1
},
{
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 3
},
{
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 '00000371E07830000000000000000000000018000000000000003000
00000000000000010000001A00000800000F00809800320880000200880220D208000200002000
0008880100008808203280111080600024800008880788C8F08FC0000000000000008000000000
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 "(1S,3R)-3-(4-tert-butylphenyl)-2,2-dimethyl-cyclopropaneca
rboxylic acid"
},
{
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 "(1S,3R)-3-(4-tert-butylphenyl)-2,2-dimethyl-1-cyclopropane
carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3R)-3-(4-tert-butylphenyl)-2,2-di
methylcyclopropane-1-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3R)-3-(4-tert-butylphenyl)-2,2-dimethylcyclopropane-1-
carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3R)-3-(4-tert-butylphenyl)-2,2-dimethyl-cyclopropane-1
-carboxylic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3R)-3-(4-tert-butylphenyl)-2,2-dimethyl-cyclopropaneca
rboxylic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C16H22O2/c1-15(2,3)11-8-6-10(7-9-11)12-13(14(17)1
8)16(12,4)5/h6-9,12-13H,1-5H3,(H,17,18)/t12-,13-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "YTQJKYFEUDYLDT-CHWSQXEVSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
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 "2019.06.18"
},
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 "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C(C1C(=O)O)C2=CC=C(C=C2)C(C)(C)C)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1([C@@H]([C@@H]1C(=O)O)C2=CC=C(C=C2)C(C)(C)C)C"
},
{
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 { 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 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
}
}
}