PC-Compounds ::= {
{
id {
id cid 70631415
},
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 {
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,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
24,
25,
25,
25
},
aid2 {
8,
38,
15,
51,
19,
56,
26,
62,
26,
7,
9,
11,
27,
8,
12,
28,
10,
29,
10,
30,
31,
32,
33,
14,
34,
35,
13,
36,
15,
37,
18,
39,
16,
40,
17,
19,
41,
20,
42,
43,
21,
44,
45,
46,
22,
47,
48,
23,
49,
50,
24,
52,
53,
25,
54,
55,
57,
58,
59,
26,
60,
61
},
order {
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,
single,
double,
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
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 9,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 6,
top 12,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 16,
bottom 13,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 15,
top 17,
bottom 19,
below 41,
parity any,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 36,
right 13,
rtop 37,
rbottom 15,
parity opposite,
type planar
},
planar {
left 14,
ltop 11,
lbottom 39,
right 18,
rtop 21,
rbottom 44,
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 {
{ 103299, 10, -4 },
{ 85698, 10, -4 },
{ 120339, 10, -4 },
{ 25896, 10, -4 },
{ 20544, 10, -4 },
{ 77608, 10, -4 },
{ 85698, 10, -4 },
{ 93788, 10, -4 },
{ 80698, 10, -4 },
{ 90698, 10, -4 },
{ 68097, 10, -4 },
{ 85698, 10, -4 },
{ 94358, 10, -4 },
{ 60666, 10, -4 },
{ 94358, 10, -4 },
{ 103018, 10, -4 },
{ 103018, 10, -4 },
{ 51155, 10, -4 },
{ 111679, 10, -4 },
{ 111679, 10, -4 },
{ 49076, 10, -4 },
{ 111679, 10, -4 },
{ 39565, 10, -4 },
{ 120339, 10, -4 },
{ 37486, 10, -4 },
{ 27976, 10, -4 },
{ 73224, 10, -4 },
{ 91222, 10, -4 },
{ 94758, 10, -4 },
{ 74633, 10, -4 },
{ 81346, 10, -4 },
{ 9005, 10, -3 },
{ 96762, 10, -4 },
{ 71008, 10, -4 },
{ 63211, 10, -4 },
{ 80328, 10, -4 },
{ 99727, 10, -4 },
{ 107906, 10, -4 },
{ 61955, 10, -4 },
{ 88989, 10, -4 },
{ 97649, 10, -4 },
{ 100898, 10, -4 },
{ 96912, 10, -4 },
{ 46548, 10, -4 },
{ 107693, 10, -4 },
{ 115664, 10, -4 },
{ 113799, 10, -4 },
{ 117784, 10, -4 },
{ 55272, 10, -4 },
{ 49939, 10, -4 },
{ 85698, 10, -4 },
{ 109558, 10, -4 },
{ 105573, 10, -4 },
{ 33369, 10, -4 },
{ 38702, 10, -4 },
{ 125708, 10, -4 },
{ 123439, 10, -4 },
{ 125708, 10, -4 },
{ 117239, 10, -4 },
{ 43682, 10, -4 },
{ 38349, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -25016, 10, -4 },
{ 7772, 10, -4 },
{ 7772, 10, -4 },
{ 6908, 10, -4 },
{ -9565, 10, -4 },
{ -28106, 10, -4 },
{ -22228, 10, -4 },
{ -28106, 10, -4 },
{ -37617, 10, -4 },
{ -37617, 10, -4 },
{ -25016, 10, -4 },
{ -12228, 10, -4 },
{ -7228, 10, -4 },
{ -31707, 10, -4 },
{ 2772, 10, -4 },
{ 7772, 10, -4 },
{ 17772, 10, -4 },
{ -28617, 10, -4 },
{ 2772, 10, -4 },
{ 22772, 10, -4 },
{ -18836, 10, -4 },
{ 32772, 10, -4 },
{ -15745, 10, -4 },
{ 37772, 10, -4 },
{ -5964, 10, -4 },
{ -2874, 10, -4 },
{ -3249, 10, -3 },
{ -19414, 10, -4 },
{ -21982, 10, -4 },
{ -38906, 10, -4 },
{ -43783, 10, -4 },
{ -43783, 10, -4 },
{ -38906, 10, -4 },
{ -19542, 10, -4 },
{ -21199, 10, -4 },
{ -9128, 10, -4 },
{ -10328, 10, -4 },
{ -29165, 10, -4 },
{ -37772, 10, -4 },
{ -328, 10, -4 },
{ 10872, 10, -4 },
{ 23598, 10, -4 },
{ 16695, 10, -4 },
{ -32766, 10, -4 },
{ -1978, 10, -4 },
{ -1978, 10, -4 },
{ 16946, 10, -4 },
{ 23848, 10, -4 },
{ -18619, 10, -4 },
{ -12696, 10, -4 },
{ 13972, 10, -4 },
{ 38598, 10, -4 },
{ 31695, 10, -4 },
{ -15962, 10, -4 },
{ -21885, 10, -4 },
{ 4672, 10, -4 },
{ 32402, 10, -4 },
{ 40872, 10, -4 },
{ 43141, 10, -4 },
{ -5748, 10, -4 },
{ 176, 10, -4 },
{ 8824, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wavy
},
aid1 {
6,
7,
8,
15,
16
},
aid2 {
11,
12,
1,
2,
17
}
}
}
}
}
},
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 { 446, 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 5
},
{
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 4
},
{
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 '00000371F07838000000000000000000000000000001800000000000
00000000000000000000001A00000800000D14A08002020800000200880020D208000000002000
0008080100000800141200010000500005C00008100388C0800E80000000000000000000000000
00000080000C000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(hydroxy
methyl)oct-1-enyl]cyclopentyl]hept-5-enoic 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 "(Z)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(hydroxy
methyl)oct-1-enyl]cyclopentyl]-5-heptenoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2S,3R)-3-hydroxy-2-
[(E,3R)-3-hydroxy-4-(hydroxymethyl)oct-1-enyl]cyclopentyl]hept-5
-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2S,3R)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-(hydroxy
methyl)oct-1-enyl]cyclopentyl]hept-5-enoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(Z)-7-[(1R,2S,3R)-2-[(E,3R)-4-(hydroxymethyl)-3-oxidanyl-o
ct-1-enyl]-3-oxidanyl-cyclopentyl]hept-5-enoic acid"
},
{
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)-3-hydroxy-2-[(E,3R)-3-hydroxy-4-methylol
-oct-1-enyl]cyclopentyl]hept-5-enoic 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/C21H36O5/c1-2-3-8-17(15-22)19(23)14-12-18-16(11-1
3-20(18)24)9-6-4-5-7-10-21(25)26/h4,6,12,14,16-20,22-24H,2-3,5,7-11,13,15H2,1H
3,(H,25,26)/b6-4-,14-12+/t16-,17?,18+,19+,20+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "MWJUWIHETIGAEM-VMFMBGJWSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "368.25627424"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H36O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "368.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(CO)C(C=CC1C(CCC1O)CC=CCCCC(=O)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCCCC(CO)[C@@H](/C=C/[C@@H]1[C@H](CC[C@H]1O)C/C=C\CCCC(=O)
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 { 98, 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 "368.25627424"
}
},
count {
heavy-atom 26,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}