PC-Compounds ::= {
{
id {
id cid 70690492
},
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
},
element {
f,
o,
o,
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
2,
2,
3,
3,
4,
4,
5,
5,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25,
27,
27,
27
},
aid2 {
15,
9,
37,
10,
38,
16,
50,
26,
27,
26,
8,
9,
12,
28,
10,
13,
29,
11,
30,
11,
31,
32,
33,
14,
34,
35,
15,
36,
17,
39,
16,
18,
40,
20,
41,
19,
42,
43,
21,
44,
45,
22,
46,
47,
23,
48,
49,
24,
51,
52,
25,
53,
54,
26,
55,
56,
57,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 12,
bottom 9,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 29,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 11,
bottom 7,
below 30,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 8,
bottom 11,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 4,
top 15,
bottom 18,
below 40,
parity clockwise,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 36,
right 15,
rtop 1,
rbottom 16,
parity same,
type planar
},
planar {
left 14,
ltop 12,
lbottom 39,
right 17,
rtop 20,
rbottom 41,
parity same,
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
},
conformers {
{
x {
{ 106632, 10, -4 },
{ 78434, 10, -4 },
{ 106913, 10, -4 },
{ 89312, 10, -4 },
{ 29511, 10, -4 },
{ 24158, 10, -4 },
{ 81222, 10, -4 },
{ 89312, 10, -4 },
{ 84312, 10, -4 },
{ 97402, 10, -4 },
{ 94312, 10, -4 },
{ 71711, 10, -4 },
{ 89312, 10, -4 },
{ 6428, 10, -3 },
{ 97972, 10, -4 },
{ 97972, 10, -4 },
{ 54769, 10, -4 },
{ 106632, 10, -4 },
{ 106632, 10, -4 },
{ 5269, 10, -3 },
{ 115293, 10, -4 },
{ 43179, 10, -4 },
{ 115293, 10, -4 },
{ 411, 10, -2 },
{ 123953, 10, -4 },
{ 3159, 10, -3 },
{ 2, 10, 0 },
{ 80252, 10, -4 },
{ 83788, 10, -4 },
{ 78188, 10, -4 },
{ 98372, 10, -4 },
{ 93664, 10, -4 },
{ 100376, 10, -4 },
{ 74622, 10, -4 },
{ 66825, 10, -4 },
{ 83942, 10, -4 },
{ 80956, 10, -4 },
{ 11152, 10, -3 },
{ 65569, 10, -4 },
{ 97972, 10, -4 },
{ 50162, 10, -4 },
{ 108753, 10, -4 },
{ 112738, 10, -4 },
{ 104512, 10, -4 },
{ 100526, 10, -4 },
{ 58886, 10, -4 },
{ 53553, 10, -4 },
{ 117413, 10, -4 },
{ 121398, 10, -4 },
{ 89312, 10, -4 },
{ 36983, 10, -4 },
{ 42316, 10, -4 },
{ 113172, 10, -4 },
{ 109187, 10, -4 },
{ 47296, 10, -4 },
{ 41963, 10, -4 },
{ 127053, 10, -4 },
{ 129322, 10, -4 },
{ 120853, 10, -4 },
{ 21916, 10, -4 },
{ 14103, 10, -4 },
{ 18084, 10, -4 }
},
y {
{ -5429, 10, -4 },
{ -38907, 10, -4 },
{ -18216, 10, -4 },
{ 14571, 10, -4 },
{ 13707, 10, -4 },
{ -2766, 10, -4 },
{ -21307, 10, -4 },
{ -15429, 10, -4 },
{ -30817, 10, -4 },
{ -21307, 10, -4 },
{ -30817, 10, -4 },
{ -18216, 10, -4 },
{ -5429, 10, -4 },
{ -24908, 10, -4 },
{ -429, 10, -4 },
{ 9571, 10, -4 },
{ -21818, 10, -4 },
{ 14571, 10, -4 },
{ 24571, 10, -4 },
{ -12036, 10, -4 },
{ 29571, 10, -4 },
{ -8946, 10, -4 },
{ 39571, 10, -4 },
{ 836, 10, -4 },
{ 44571, 10, -4 },
{ 3926, 10, -4 },
{ 16797, 10, -4 },
{ -15183, 10, -4 },
{ -12614, 10, -4 },
{ -29847, 10, -4 },
{ -15183, 10, -4 },
{ -36983, 10, -4 },
{ -32106, 10, -4 },
{ -12742, 10, -4 },
{ -14399, 10, -4 },
{ -2329, 10, -4 },
{ -44571, 10, -4 },
{ -22365, 10, -4 },
{ -30972, 10, -4 },
{ 15771, 10, -4 },
{ -25966, 10, -4 },
{ 8745, 10, -4 },
{ 15648, 10, -4 },
{ 30397, 10, -4 },
{ 23495, 10, -4 },
{ -1182, 10, -3 },
{ -5896, 10, -4 },
{ 23745, 10, -4 },
{ 30648, 10, -4 },
{ 20771, 10, -4 },
{ -9162, 10, -4 },
{ -15086, 10, -4 },
{ 45397, 10, -4 },
{ 38495, 10, -4 },
{ 1052, 10, -4 },
{ 6975, 10, -4 },
{ 39202, 10, -4 },
{ 47671, 10, -4 },
{ 49941, 10, -4 },
{ 22694, 10, -4 },
{ 18713, 10, -4 },
{ 10901, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
wedge-down
},
aid1 {
7,
8,
9,
10,
16
},
aid2 {
12,
13,
2,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 491, 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 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 3
},
{
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 13
},
{
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 '00000371F07839000000000000000000000000000001800000000000
00000000000000000000001B00000800000D14A08002020800000600880020D208000000002000
0008080100000800141200010000500005C000081003C8C0A00E80000000000000000000000000
00000084000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxy-oct-1-enyl]-3,5-dihydroxy-c
yclopentyl]hept-5-enoate"
},
{
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 "(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-eny
l]-3,5-dihydroxycyclopentyl]-5-heptenoic acid methyl ester"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxyoct-1-enyl]-3,5-dihydroxycyc
lopentyl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "methyl
(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoranyl-3-oxidanyl-oct-1-enyl]-3,5-bis(oxi
danyl)cyclopentyl]hept-5-enoate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2S,3R,5S)-2-[(Z,3R)-2-fluoro-3-hydroxy-oct-1-en
yl]-3,5-dihydroxy-cyclopentyl]hept-5-enoic acid methyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C21H35FO5/c1-3-4-7-11-18(23)17(22)13-16-15(19(24)
14-20(16)25)10-8-5-6-9-12-21(26)27-2/h5,8,13,15-16,18-20,23-25H,3-4,6-7,9-12,1
4H2,1-2H3/b8-5-,17-13-/t15-,16-,18-,19+,20-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "FPWBUVYXSURCBY-FEUGECTKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 29, 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 "386.24685237"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H35FO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCCC(C(=CC1C(CC(C1CC=CCCCC(=O)OC)O)O)F)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC[C@H](/C(=C/[C@H]1[C@@H](C[C@@H]([C@@H]1C/C=C\CCCC(=O
)OC)O)O)/F)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 { 87, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "386.24685237"
}
},
count {
heavy-atom 27,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}