PC-Compounds ::= {
{
id {
id cid 70693547
},
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
},
element {
i,
o,
o,
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,
h,
h,
h
},
isotope {
{
aid 1,
value 123
}
}
},
bonds {
aid1 {
1,
2,
2,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
18,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24
},
aid2 {
25,
19,
58,
19,
5,
6,
26,
27,
7,
28,
29,
8,
30,
31,
9,
32,
33,
10,
34,
35,
11,
36,
37,
15,
17,
38,
12,
39,
40,
13,
41,
42,
14,
43,
44,
16,
45,
46,
19,
47,
48,
18,
49,
50,
51,
52,
53,
20,
54,
55,
21,
22,
23,
56,
24,
57,
25,
59,
25,
60
},
order {
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,
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,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 8,
top 17,
bottom 15,
below 38,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60
},
conformers {
{
x {
{ 2866, 10, -3 },
{ 97942, 10, -4 },
{ 80622, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 71962, 10, -4 },
{ 63301, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 80622, 10, -4 },
{ 54641, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 89282, 10, -4 },
{ 3732, 10, -3 },
{ 71962, 10, -4 },
{ 2866, 10, -3 },
{ 89282, 10, -4 },
{ 2866, 10, -3 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 3732, 10, -3 },
{ 2, 10, 0 },
{ 2866, 10, -3 },
{ 74082, 10, -4 },
{ 78067, 10, -4 },
{ 61181, 10, -4 },
{ 57196, 10, -4 },
{ 69841, 10, -4 },
{ 65856, 10, -4 },
{ 65422, 10, -4 },
{ 69407, 10, -4 },
{ 82742, 10, -4 },
{ 86728, 10, -4 },
{ 5252, 10, -3 },
{ 48535, 10, -4 },
{ 80622, 10, -4 },
{ 56762, 10, -4 },
{ 60747, 10, -4 },
{ 4386, 10, -3 },
{ 39875, 10, -4 },
{ 48101, 10, -4 },
{ 52087, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 91403, 10, -4 },
{ 95388, 10, -4 },
{ 39441, 10, -4 },
{ 43426, 10, -4 },
{ 75062, 10, -4 },
{ 66592, 10, -4 },
{ 68862, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 },
{ 97942, 10, -4 },
{ 4269, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ -781, 10, -2 },
{ 719, 10, -2 },
{ 719, 10, -2 },
{ 269, 10, -2 },
{ 219, 10, -2 },
{ 369, 10, -2 },
{ 119, 10, -2 },
{ 419, 10, -2 },
{ 69, 10, -2 },
{ 519, 10, -2 },
{ -31, 10, -2 },
{ -81, 10, -2 },
{ -181, 10, -2 },
{ -231, 10, -2 },
{ 569, 10, -2 },
{ -331, 10, -2 },
{ 569, 10, -2 },
{ -381, 10, -2 },
{ 669, 10, -2 },
{ -481, 10, -2 },
{ -531, 10, -2 },
{ -531, 10, -2 },
{ -631, 10, -2 },
{ -631, 10, -2 },
{ -681, 10, -2 },
{ 21074, 10, -4 },
{ 27977, 10, -4 },
{ 27726, 10, -4 },
{ 20823, 10, -4 },
{ 42726, 10, -4 },
{ 35823, 10, -4 },
{ 6074, 10, -4 },
{ 12977, 10, -4 },
{ 36074, 10, -4 },
{ 42977, 10, -4 },
{ 12726, 10, -4 },
{ 5823, 10, -4 },
{ 581, 10, -2 },
{ -8926, 10, -4 },
{ -2023, 10, -4 },
{ -2274, 10, -4 },
{ -9177, 10, -4 },
{ -23926, 10, -4 },
{ -17023, 10, -4 },
{ -17274, 10, -4 },
{ -24177, 10, -4 },
{ 51074, 10, -4 },
{ 57977, 10, -4 },
{ -38926, 10, -4 },
{ -32023, 10, -4 },
{ 62269, 10, -4 },
{ 6, 10, 0 },
{ 51531, 10, -4 },
{ -32274, 10, -4 },
{ -39177, 10, -4 },
{ -5, 10, 0 },
{ -5, 10, 0 },
{ 781, 10, -2 },
{ -662, 10, -2 },
{ -662, 10, -2 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
20,
20,
21,
22,
23,
24
},
aid2 {
17,
21,
22,
23,
24,
25,
25
}
}
}
}
}
},
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 { 324, 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 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 15
},
{
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 '00000371F07830000002000000000000000000000000000000003000
00000000000000010000001A00200800000D00829800320880000200880220D208000200002000
0008880100008808203280111080600024800008880788C8E08E00000000000000000000000000
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 "(3R)-15-(4-(123I)iodanylphenyl)-3-methyl-pentadecanoic 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 "(3R)-15-(4-(123I)iodanylphenyl)-3-methylpentadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-15-(4-(123I)iodanylphenyl)-3-methyl
pentadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-15-(4-(123I)iodanylphenyl)-3-methylpentadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-15-(4-(123I)iodanylphenyl)-3-methyl-pentadecanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(3R)-15-(4-(123I)iodanylphenyl)-3-methyl-pentadecanoic 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/C22H35IO2/c1-19(18-22(24)25)12-10-8-6-4-2-3-5-7-9
-11-13-20-14-16-21(23)17-15-20/h14-17,19H,2-13,18H2,1H3,(H,24,25)/t19-/m1/s1/i
23-4"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NPCIWINHUDIWAV-YMBCQFKGSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 91, 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 "454.16930"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H35IO2"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "454.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC(CCCCCCCCCCCCC1=CC=C(C=C1)I)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 "C[C@H](CCCCCCCCCCCCC1=CC=C(C=C1)[123I])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 { 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 "454.16930"
}
},
count {
heavy-atom 25,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 1,
covalent-unit 1,
tautomers -1
}
}
}