PC-Compounds ::= {
{
id {
id cid 70559789
},
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,
41,
42
},
element {
cl,
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,
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,
17,
17,
17,
18,
18,
18,
19,
19,
19
},
aid2 {
42,
10,
32,
10,
5,
6,
7,
8,
6,
9,
20,
10,
21,
22,
23,
24,
25,
26,
27,
11,
12,
13,
28,
14,
29,
15,
30,
15,
31,
16,
17,
18,
33,
19,
34,
35,
36,
37,
38,
39,
40,
41
},
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 4,
top 9,
bottom 6,
below 20,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 10,
bottom 5,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 18,
below 33,
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,
41,
42
},
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 },
{ 2769, 10, -3 },
{ 10369, 10, -4 },
{ 2769, 10, -3 },
{ 10369, 10, -4 },
{ 1903, 10, -3 },
{ 1903, 10, -3 },
{ 2769, 10, -3 },
{ 10369, 10, -4 },
{ 2769, 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 },
{ 33059, 10, -4 },
{ 5, 10, -1 },
{ 33059, 10, -4 },
{ 5, 10, -1 },
{ 4672, 10, -3 },
{ 1903, 10, -3 },
{ 33796, 10, -4 },
{ 2981, 10, -3 },
{ 7269, 10, -4 },
{ 5, 10, -1 },
{ 13469, 10, -4 },
{ 2149, 10, -3 },
{ 2769, 10, -3 },
{ 3389, 10, -3 },
{ 7672, 10, -3 }
},
y {
{ 4053, 10, -3 },
{ 6986, 10, -3 },
{ 8486, 10, -3 },
{ 6986, 10, -3 },
{ 612, 10, -2 },
{ 6986, 10, -3 },
{ 7986, 10, -3 },
{ 6486, 10, -3 },
{ 512, 10, -2 },
{ 7486, 10, -3 },
{ 462, 10, -2 },
{ 462, 10, -2 },
{ 362, 10, -2 },
{ 362, 10, -2 },
{ 312, 10, -2 },
{ 212, 10, -2 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 62, 10, -2 },
{ 59595, 10, -4 },
{ 75849, 10, -4 },
{ 7986, 10, -3 },
{ 8606, 10, -3 },
{ 7986, 10, -3 },
{ 7023, 10, -3 },
{ 6176, 10, -3 },
{ 59491, 10, -4 },
{ 493, 10, -2 },
{ 493, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 7296, 10, -3 },
{ 15, 10, -1 },
{ 15123, 10, -4 },
{ 22026, 10, -4 },
{ 21569, 10, -4 },
{ 131, 10, -2 },
{ 10831, 10, -4 },
{ 62, 10, -2 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 4053, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
5,
6,
9,
9,
11,
12,
13,
14,
16
},
aid2 {
9,
10,
11,
12,
13,
14,
15,
15,
18
}
}
}
}
}
},
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 { 313, 10, 0 }
},
{
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 2
},
{
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 4
},
{
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 '00000371E07830000400000000000000000018000000000000003000
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,3S)-2,2-dimethyl-3-(4-sec-butylphenyl)cyclopropanecarb
oxylic acid;hydrochloride"
},
{
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,3S)-3-(4-butan-2-ylphenyl)-2,2-dimethyl-1-cyclopropane
carboxylic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3S)-3-(4-butan-2-ylphenyl)-2,2-dimethylc
yclopropane-1-carboxylic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3S)-3-(4-butan-2-ylphenyl)-2,2-dimethylcyclopropane-1-
carboxylic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3S)-3-(4-butan-2-ylphenyl)-2,2-dimethyl-cyclopropane-1
-carboxylic acid;hydrochloride"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(1S,3S)-2,2-dimethyl-3-(4-sec-butylphenyl)cyclopropanecarb
oxylic acid;hydrochloride"
},
{
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.ClH/c1-5-10(2)11-6-8-12(9-7-11)13-14(15(
17)18)16(13,3)4;/h6-10,13-14H,5H2,1-4H3,(H,17,18);1H/t10?,13-,14+;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "LJRBJXIYPDGZFE-BDLHKAMBSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.1386577"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H23ClO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "282.80"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C1=CC=C(C=C1)C2C(C2(C)C)C(=O)O.Cl"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(C)C1=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 "3.4.6.11",
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 "282.1386577"
}
},
count {
heavy-atom 19,
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 2,
tautomers -1
}
}
}