PC-Compounds ::= {
{
id {
id cid 446156
},
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,
64,
65,
66,
67
},
element {
f,
o,
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
32,
32,
32
},
aid2 {
31,
15,
32,
18,
62,
25,
63,
33,
67,
33,
8,
9,
10,
14,
11,
13,
12,
15,
12,
17,
16,
19,
20,
34,
21,
22,
35,
36,
37,
26,
27,
24,
38,
23,
24,
39,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
25,
40,
41,
54,
28,
55,
29,
56,
30,
57,
33,
58,
59,
31,
60,
31,
61,
64,
65,
66
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 3,
top 23,
bottom 24,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 28,
bottom 23,
below 55,
parity counterclockwise,
type tetrahedral
},
planar {
left 17,
ltop 11,
lbottom 38,
right 24,
rtop 54,
rbottom 18,
parity opposite,
type planar
}
},
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,
64,
65,
66,
67
},
conformers {
{
x {
{ 103312, 10, -4 },
{ 129292, 10, -4 },
{ 68671, 10, -4 },
{ 5135, 10, -3 },
{ 25369, 10, -4 },
{ 3403, 10, -3 },
{ 103312, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 94651, 10, -4 },
{ 103312, 10, -4 },
{ 89651, 10, -4 },
{ 120632, 10, -4 },
{ 120632, 10, -4 },
{ 103312, 10, -4 },
{ 85991, 10, -4 },
{ 68671, 10, -4 },
{ 94652, 10, -4 },
{ 79651, 10, -4 },
{ 120632, 10, -4 },
{ 129292, 10, -4 },
{ 6001, 10, -3 },
{ 77331, 10, -4 },
{ 5135, 10, -3 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 4269, 10, -3 },
{ 94651, 10, -4 },
{ 111972, 10, -4 },
{ 103312, 10, -4 },
{ 137953, 10, -4 },
{ 3403, 10, -3 },
{ 86551, 10, -4 },
{ 126002, 10, -4 },
{ 124617, 10, -4 },
{ 116647, 10, -4 },
{ 85991, 10, -4 },
{ 63301, 10, -4 },
{ 56025, 10, -4 },
{ 63996, 10, -4 },
{ 89283, 10, -4 },
{ 97752, 10, -4 },
{ 100021, 10, -4 },
{ 79651, 10, -4 },
{ 73451, 10, -4 },
{ 7965, 10, -3 },
{ 114432, 10, -4 },
{ 120632, 10, -4 },
{ 126832, 10, -4 },
{ 132392, 10, -4 },
{ 134662, 10, -4 },
{ 126192, 10, -4 },
{ 74232, 10, -4 },
{ 5672, 10, -3 },
{ 89282, 10, -4 },
{ 117341, 10, -4 },
{ 38705, 10, -4 },
{ 46675, 10, -4 },
{ 89282, 10, -4 },
{ 117341, 10, -4 },
{ 63301, 10, -4 },
{ 45981, 10, -4 },
{ 141053, 10, -4 },
{ 143322, 10, -4 },
{ 134853, 10, -4 },
{ 2, 10, 0 }
},
y {
{ 3616, 10, -3 },
{ -884, 10, -3 },
{ 616, 10, -3 },
{ 616, 10, -3 },
{ -884, 10, -3 },
{ 616, 10, -3 },
{ -2384, 10, -3 },
{ -1884, 10, -3 },
{ -1884, 10, -3 },
{ -884, 10, -3 },
{ -884, 10, -3 },
{ -384, 10, -3 },
{ -275, 10, -2 },
{ -2384, 10, -3 },
{ -384, 10, -3 },
{ 616, 10, -3 },
{ -384, 10, -3 },
{ -384, 10, -3 },
{ -3616, 10, -3 },
{ -27499, 10, -4 },
{ -3384, 10, -3 },
{ -1884, 10, -3 },
{ -884, 10, -3 },
{ -884, 10, -3 },
{ -384, 10, -3 },
{ 1116, 10, -3 },
{ 1116, 10, -3 },
{ -884, 10, -3 },
{ 2116, 10, -3 },
{ 2116, 10, -3 },
{ 2616, 10, -3 },
{ -384, 10, -3 },
{ -384, 10, -3 },
{ -32869, 10, -4 },
{ -2694, 10, -3 },
{ 91, 10, -3 },
{ 91, 10, -3 },
{ 236, 10, -3 },
{ -74, 10, -3 },
{ -13589, 10, -4 },
{ -13589, 10, -4 },
{ -3926, 10, -3 },
{ -4153, 10, -3 },
{ -3306, 10, -3 },
{ -21299, 10, -4 },
{ -27499, 10, -4 },
{ -33699, 10, -4 },
{ -3384, 10, -3 },
{ -4004, 10, -3 },
{ -3384, 10, -3 },
{ -24209, 10, -4 },
{ -1574, 10, -3 },
{ -1347, 10, -3 },
{ -1421, 10, -3 },
{ -74, 10, -3 },
{ 806, 10, -3 },
{ 806, 10, -3 },
{ -13589, 10, -4 },
{ -13589, 10, -4 },
{ 2426, 10, -3 },
{ 2426, 10, -3 },
{ 926, 10, -3 },
{ 926, 10, -3 },
{ -9209, 10, -4 },
{ -74, 10, -3 },
{ 153, 10, -3 },
{ -574, 10, -3 }
},
style {
annotation {
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
7,
8,
9,
10,
11,
16,
16,
18,
25,
26,
27,
29,
30
},
aid2 {
8,
9,
10,
11,
12,
12,
26,
27,
3,
4,
29,
30,
31,
31
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2021.10.14"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value fval { 62, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 7
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.10.14"
},
value ival 11
},
{
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 "2021.10.14"
},
value binary '00000371F07A39000000000000000000000000000000000000003C40
0000000000000001C000001F00000800000D1CA19E0A328892081600A80324F24C008280202100
20089821304C98083676C0B19984700867E001C8F80798FCE74E80000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxy
methyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(p
ropan-2-yl)-3-pyridinyl]-3,5-dihydroxy-6-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(me
thoxymethyl)-2,6-di(propan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(p
ropan-2-yl)pyridin-3-yl]-3,5-dihydroxyhept-6-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E,3R,5S)-7-[4-(4-fluorophenyl)-5-(methoxymethyl)-2,6-di(p
ropan-2-yl)pyridin-3-yl]-3,5-bis(oxidanyl)hept-6-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "(E,3R,5S)-7-[4-(4-fluorophenyl)-2,6-diisopropyl-5-(methoxy
methyl)-3-pyridyl]-3,5-dihydroxy-hept-6-enoic acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C26H34FNO5/c1-15(2)25-21(11-10-19(29)12-20(30)13-
23(31)32)24(17-6-8-18(27)9-7-17)22(14-33-5)26(28-25)16(3)4/h6-11,15-16,19-20,2
9-30H,12-14H2,1-5H3,(H,31,32)/b11-10+/t19-,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "SEERZIQQUAZTOL-ANMDKAQQSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 36, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.24210135"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C26H34FNO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.5"
},
{
urn {
label "ReferenceStandardization",
name "Structure",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "Bypass - this structure was created from CID 23663992"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)C=CC(CC(CC(=
O)O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC(C)C1=C(C(=C(C(=N1)C(C)C)COC)C2=CC=C(C=C2)F)/C=C/[C@H](C
[C@H](CC(=O)O)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 "2021.10.14"
},
value fval { 999, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "459.24210135"
}
},
count {
heavy-atom 33,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 1,
bond-chiral-def 1,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}