PC-Compounds ::= {
{
id {
id cid 24860889
},
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,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
element {
f,
f,
f,
o,
o,
n,
c,
c,
c,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
2,
3,
4,
4,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
22,
22,
23,
23,
24,
24,
24,
25,
25,
25,
26,
27,
29,
29,
30,
30,
30,
31,
31
},
aid2 {
28,
28,
28,
21,
58,
21,
8,
11,
12,
9,
10,
13,
32,
9,
14,
33,
34,
35,
11,
36,
37,
38,
39,
15,
20,
40,
21,
41,
42,
18,
19,
16,
43,
44,
17,
45,
46,
24,
25,
47,
22,
48,
23,
49,
27,
26,
50,
26,
51,
52,
53,
54,
55,
56,
57,
28,
29,
30,
31,
59,
60,
61,
62,
63
},
order {
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
double,
single,
triple,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 9,
top 10,
bottom 13,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 9,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 6,
top 15,
bottom 20,
below 40,
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,
29,
30,
31,
32,
33,
34,
35,
36,
37,
38,
39,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 2366, 10, -3 },
{ 2, 10, 0 },
{ 3366, 10, -3 },
{ 80622, 10, -4 },
{ 89282, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 71962, 10, -4 },
{ 54641, 10, -4 },
{ 63301, 10, -4 },
{ 63301, 10, -4 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 80622, 10, -4 },
{ 80622, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 97942, 10, -4 },
{ 106603, 10, -4 },
{ 66592, 10, -4 },
{ 57932, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 86728, 10, -4 },
{ 82742, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 66592, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 54641, 10, -4 },
{ 6001, 10, -3 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 31951, 10, -4 },
{ 48441, 10, -4 },
{ 54641, 10, -4 },
{ 60841, 10, -4 },
{ 49081, 10, -4 },
{ 40611, 10, -4 },
{ 42881, 10, -4 },
{ 85991, 10, -4 },
{ 91742, 10, -4 },
{ 97942, 10, -4 },
{ 104142, 10, -4 },
{ 111972, 10, -4 },
{ 106603, 10, -4 }
},
y {
{ -1039, 10, -3 },
{ -2405, 10, -3 },
{ -2771, 10, -3 },
{ 4095, 10, -3 },
{ 2595, 10, -3 },
{ -405, 10, -3 },
{ 1595, 10, -3 },
{ 95, 10, -3 },
{ 1095, 10, -3 },
{ 1095, 10, -3 },
{ 95, 10, -3 },
{ -1405, 10, -3 },
{ 2595, 10, -3 },
{ -405, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -3405, 10, -3 },
{ -1405, 10, -3 },
{ 95, 10, -3 },
{ -1905, 10, -3 },
{ 3095, 10, -3 },
{ -1905, 10, -3 },
{ -405, 10, -3 },
{ -4405, 10, -3 },
{ -2905, 10, -3 },
{ -1405, 10, -3 },
{ -2405, 10, -3 },
{ -1905, 10, -3 },
{ -2905, 10, -3 },
{ -3905, 10, -3 },
{ -2405, 10, -3 },
{ 1905, 10, -3 },
{ 405, 10, -3 },
{ 16776, 10, -4 },
{ 9873, 10, -4 },
{ 9873, 10, -4 },
{ 16776, 10, -4 },
{ -4876, 10, -4 },
{ 2027, 10, -4 },
{ -1095, 10, -3 },
{ 31776, 10, -4 },
{ 24873, 10, -4 },
{ -13224, 10, -4 },
{ -20127, 10, -4 },
{ -34876, 10, -4 },
{ -27973, 10, -4 },
{ -2785, 10, -3 },
{ -1715, 10, -3 },
{ 715, 10, -3 },
{ -2525, 10, -3 },
{ -95, 10, -3 },
{ -4405, 10, -3 },
{ -5025, 10, -3 },
{ -4405, 10, -3 },
{ -23681, 10, -4 },
{ -2595, 10, -3 },
{ -34419, 10, -4 },
{ 4405, 10, -3 },
{ -3905, 10, -3 },
{ -4525, 10, -3 },
{ -3905, 10, -3 },
{ -2715, 10, -3 },
{ -1785, 10, -3 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
12,
14,
14,
18,
19,
22,
23
},
aid2 {
13,
14,
15,
18,
19,
22,
23,
26,
26
}
}
}
}
}
},
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 { 68, 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 6
},
{
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 8
},
{
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 '00000371F07A31800000000000000000000000000000000000003C40
00000000000000010000001F00000800000D28C19814320883000200C81220D208088200002000
0008880108048808203280911184600864800088880798D9E39E40000000000000008000000000
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 "2-[(2S,4R)-1-[(1S)-1-isopentyl-4-methyl-pent-4-en-2-ynyl]-
2-[4-(trifluoromethyl)phenyl]-4-piperidyl]acetic 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 "2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(t
rifluoromethyl)phenyl]-4-piperidinyl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-
en-3-yn-5-yl]-2-[4-(trifluoromethyl)phenyl]piperidin-4-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(t
rifluoromethyl)phenyl]piperidin-4-yl]acetic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,4R)-1-[(5S)-2,8-dimethylnon-1-en-3-yn-5-yl]-2-[4-(t
rifluoromethyl)phenyl]piperidin-4-yl]ethanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "2-[(2S,4R)-1-[(1S)-1-isoamyl-4-methyl-pent-4-en-2-ynyl]-2-
[4-(trifluoromethyl)phenyl]-4-piperidyl]acetic 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/C25H32F3NO2/c1-17(2)5-11-22(12-6-18(3)4)29-14-13-
19(16-24(30)31)15-23(29)20-7-9-21(10-8-20)25(26,27)28/h7-10,18-19,22-23H,1,6,1
2-16H2,2-4H3,(H,30,31)/t19-,22-,23+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NIEMQBKCYCTFEI-PTUXOGIPSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 44, 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 "435.23851375"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C25H32F3NO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "435.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CCC(C#CC(=C)C)N1CCC(CC1C2=CC=C(C=C2)C(F)(F)F)CC(=O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(C)CC[C@@H](C#CC(=C)C)N1CC[C@H](C[C@H]1C2=CC=C(C=C2)C(F)
(F)F)CC(=O)O"
},
{
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 { 405, 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 "435.23851375"
}
},
count {
heavy-atom 31,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}