PC-Compounds ::= {
{
id {
id cid 70632312
},
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
},
element {
cl,
o,
o,
o,
o,
o,
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
}
},
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,
14,
15,
15,
15,
16,
16,
17,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
25,
25
},
aid2 {
25,
9,
37,
10,
40,
18,
53,
24,
58,
24,
8,
9,
12,
26,
10,
13,
27,
11,
28,
11,
29,
30,
31,
14,
32,
33,
16,
34,
15,
35,
36,
17,
38,
39,
18,
41,
19,
42,
43,
20,
44,
22,
45,
46,
21,
47,
48,
23,
49,
50,
24,
51,
52,
25,
54,
55,
56,
57
},
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,
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 26,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 2,
top 11,
bottom 7,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 3,
top 8,
bottom 11,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 16,
bottom 20,
below 44,
parity any,
type tetrahedral
},
planar {
left 13,
ltop 8,
lbottom 34,
right 16,
rtop 18,
rbottom 41,
parity any,
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
},
conformers {
{
x {
{ 136396, 10, -4 },
{ 90877, 10, -4 },
{ 119356, 10, -4 },
{ 101755, 10, -4 },
{ 25896, 10, -4 },
{ 31249, 10, -4 },
{ 93665, 10, -4 },
{ 101755, 10, -4 },
{ 96755, 10, -4 },
{ 109845, 10, -4 },
{ 106755, 10, -4 },
{ 84154, 10, -4 },
{ 101755, 10, -4 },
{ 76723, 10, -4 },
{ 67212, 10, -4 },
{ 110415, 10, -4 },
{ 59781, 10, -4 },
{ 110415, 10, -4 },
{ 5027, 10, -3 },
{ 119075, 10, -4 },
{ 119075, 10, -4 },
{ 42839, 10, -4 },
{ 127736, 10, -4 },
{ 33328, 10, -4 },
{ 127736, 10, -4 },
{ 92695, 10, -4 },
{ 9623, 10, -3 },
{ 90631, 10, -4 },
{ 110815, 10, -4 },
{ 106107, 10, -4 },
{ 112819, 10, -4 },
{ 87065, 10, -4 },
{ 79268, 10, -4 },
{ 96385, 10, -4 },
{ 73812, 10, -4 },
{ 81608, 10, -4 },
{ 93399, 10, -4 },
{ 70123, 10, -4 },
{ 62326, 10, -4 },
{ 123963, 10, -4 },
{ 115784, 10, -4 },
{ 5687, 10, -3 },
{ 64666, 10, -4 },
{ 110415, 10, -4 },
{ 53181, 10, -4 },
{ 45384, 10, -4 },
{ 121196, 10, -4 },
{ 125181, 10, -4 },
{ 116955, 10, -4 },
{ 112969, 10, -4 },
{ 39928, 10, -4 },
{ 47724, 10, -4 },
{ 101755, 10, -4 },
{ 129856, 10, -4 },
{ 133841, 10, -4 },
{ 125615, 10, -4 },
{ 12163, 10, -3 },
{ 2, 10, 0 }
},
y {
{ 44571, 10, -4 },
{ -38907, 10, -4 },
{ -18216, 10, -4 },
{ 14571, 10, -4 },
{ -35711, 10, -4 },
{ -19238, 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 },
{ -21818, 10, -4 },
{ -429, 10, -4 },
{ -28509, 10, -4 },
{ 9571, 10, -4 },
{ -25419, 10, -4 },
{ 14571, 10, -4 },
{ 24571, 10, -4 },
{ -3211, 10, -3 },
{ 29571, 10, -4 },
{ -2902, 10, -3 },
{ 39571, 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 },
{ -30382, 10, -4 },
{ -28725, 10, -4 },
{ -44571, 10, -4 },
{ -16343, 10, -4 },
{ -18, 10, -1 },
{ -22365, 10, -4 },
{ -3529, 10, -4 },
{ -33983, 10, -4 },
{ -32326, 10, -4 },
{ 15771, 10, -4 },
{ -19944, 10, -4 },
{ -21602, 10, -4 },
{ 8745, 10, -4 },
{ 15648, 10, -4 },
{ 30397, 10, -4 },
{ 23495, 10, -4 },
{ -37584, 10, -4 },
{ -35927, 10, -4 },
{ 20771, 10, -4 },
{ 23745, 10, -4 },
{ 30648, 10, -4 },
{ 45397, 10, -4 },
{ 38495, 10, -4 },
{ -33795, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
wedge-down,
wedge-down,
crossed,
wavy
},
aid1 {
7,
8,
9,
10,
13,
18
},
aid2 {
12,
13,
2,
3,
16,
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 { 401, 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 '00000371F07838000400000000000000000000000001800000000000
00000000000000000000001A02000800000D17A08042000800000200880020D208000000002000
0008080100020800141201010000500005C000081003C8C8E08E80000000000000000000000000
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 "7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxy-hept-1-enyl)-3,5-di
hydroxy-cyclopentyl]heptanoic 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 "7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dih
ydroxycyclopentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-2-(7-chloro-3
-hydroxyhept-1-enyl)-3,5-dihydroxycyclopentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxyhept-1-enyl)-3,5-dih
ydroxycyclopentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-2-(7-chloranyl-3-oxidanyl-hept-1-enyl)-3,
5-bis(oxidanyl)cyclopentyl]heptanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "7-[(1R,2R,3R,5S)-2-(7-chloro-3-hydroxy-hept-1-enyl)-3,5-di
hydroxy-cyclopentyl]enanthic 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/C19H33ClO5/c20-12-6-5-7-14(21)10-11-16-15(17(22)1
3-18(16)23)8-3-1-2-4-9-19(24)25/h10-11,14-18,21-23H,1-9,12-13H2,(H,24,25)/t14?
,15-,16-,17+,18-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "BNUZUCPHNCSUMR-JRACIQGZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 28, 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 "376.2016518"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C19H33ClO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "376.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C(C(C(C1O)C=CC(CCCCCl)O)CCCCCCC(=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 "C1[C@@H]([C@@H]([C@H]([C@@H]1O)C=CC(CCCCCl)O)CCCCCCC(=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 "376.2016518"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 1,
bond-chiral-def 0,
bond-chiral-undef 1,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}