PC-Compounds ::= {
{
id {
id cid 6443842
},
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
},
element {
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,
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,
1,
2,
3,
3,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
20,
20,
21,
21,
22,
22,
22,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27
},
aid2 {
19,
54,
19,
24,
60,
25,
61,
6,
7,
10,
13,
8,
11,
28,
9,
12,
29,
9,
30,
31,
32,
33,
14,
34,
35,
16,
17,
36,
15,
18,
37,
38,
39,
15,
40,
41,
42,
43,
19,
44,
45,
46,
47,
48,
20,
49,
21,
50,
22,
23,
24,
51,
52,
25,
27,
26,
53,
26,
55,
56,
57,
58,
59
},
order {
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,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 10,
bottom 7,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 11,
bottom 8,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 9,
bottom 12,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 6,
top 16,
bottom 17,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 3,
top 22,
bottom 26,
below 53,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 25,
above 4,
top 23,
bottom 26,
below 55,
parity clockwise,
type tetrahedral
},
planar {
left 12,
ltop 7,
lbottom 15,
right 18,
rtop 49,
rbottom 20,
parity opposite,
type planar
},
planar {
left 20,
ltop 18,
lbottom 50,
right 21,
rtop 23,
rbottom 22,
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
},
conformers {
{
x {
{ 89887, 10, -4 },
{ 73423, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 },
{ 54641, 10, -4 },
{ 64103, 10, -4 },
{ 54641, 10, -4 },
{ 69939, 10, -4 },
{ 64103, 10, -4 },
{ 45981, 10, -4 },
{ 6721, 10, -3 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 76995, 10, -4 },
{ 60531, 10, -4 },
{ 45981, 10, -4 },
{ 80102, 10, -4 },
{ 3732, 10, -3 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 2866, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 54641, 10, -4 },
{ 725, 10, -2 },
{ 5554, 10, -3 },
{ 74548, 10, -4 },
{ 74548, 10, -4 },
{ 61593, 10, -4 },
{ 69477, 10, -4 },
{ 49966, 10, -4 },
{ 41996, 10, -4 },
{ 61143, 10, -4 },
{ 60841, 10, -4 },
{ 54641, 10, -4 },
{ 48441, 10, -4 },
{ 352, 10, -2 },
{ 31215, 10, -4 },
{ 31215, 10, -4 },
{ 352, 10, -2 },
{ 77201, 10, -4 },
{ 83133, 10, -4 },
{ 65146, 10, -4 },
{ 56391, 10, -4 },
{ 55917, 10, -4 },
{ 5135, 10, -3 },
{ 31951, 10, -4 },
{ 2654, 10, -3 },
{ 22554, 10, -4 },
{ 2866, 10, -3 },
{ 91813, 10, -4 },
{ 45981, 10, -4 },
{ 33335, 10, -4 },
{ 41306, 10, -4 },
{ 6001, 10, -3 },
{ 54641, 10, -4 },
{ 2, 10, 0 },
{ 54641, 10, -4 }
},
y {
{ 43244, 10, -4 },
{ 48625, 10, -4 },
{ -42938, 10, -4 },
{ -42938, 10, -4 },
{ 17062, 10, -4 },
{ 2011, 10, -3 },
{ 7062, 10, -4 },
{ 12062, 10, -4 },
{ 4015, 10, -4 },
{ 22062, 10, -4 },
{ 29615, 10, -4 },
{ 2062, 10, -4 },
{ 27062, 10, -4 },
{ 17062, 10, -4 },
{ 7062, 10, -4 },
{ 31677, 10, -4 },
{ 37058, 10, -4 },
{ -7938, 10, -4 },
{ 41182, 10, -4 },
{ -12938, 10, -4 },
{ -22938, 10, -4 },
{ -27938, 10, -4 },
{ -27938, 10, -4 },
{ -37938, 10, -4 },
{ -37938, 10, -4 },
{ -42938, 10, -4 },
{ -22938, 10, -4 },
{ 21428, 10, -4 },
{ -139, 10, -3 },
{ 7915, 10, -4 },
{ 1621, 10, -3 },
{ -1654, 10, -4 },
{ 923, 10, -4 },
{ 26812, 10, -4 },
{ 26812, 10, -4 },
{ 28336, 10, -4 },
{ 27062, 10, -4 },
{ 33262, 10, -4 },
{ 27062, 10, -4 },
{ 22888, 10, -4 },
{ 15986, 10, -4 },
{ 8139, 10, -4 },
{ 1236, 10, -4 },
{ 2548, 10, -3 },
{ 30804, 10, -4 },
{ 41198, 10, -4 },
{ 41672, 10, -4 },
{ 32917, 10, -4 },
{ -11038, 10, -4 },
{ -9838, 10, -4 },
{ -22112, 10, -4 },
{ -29014, 10, -4 },
{ -44138, 10, -4 },
{ 49138, 10, -4 },
{ -44138, 10, -4 },
{ -47687, 10, -4 },
{ -47687, 10, -4 },
{ -26038, 10, -4 },
{ -16738, 10, -4 },
{ -49138, 10, -4 },
{ -49138, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
5,
6,
7,
11,
24,
25
},
aid2 {
13,
28,
29,
17,
3,
4
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 661, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 4
},
{
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 "2021.05.07"
},
value binary '00000371F07838000000000000000000000000000001800000003060
00000000000060000000001A00000800000F14A08002020800000200880220D208000000002000
0000080100000808141200010000400005C00008900388E8F48F80000000000000000000001000
200001000008000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2
-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-ind
en-1-yl]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2
-methylenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-inde
n-1-yl]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R)-3-[(1R,3aS,4E,7
aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2-methyli
denecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro
-1H-inden-1-yl]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2
-methylidenecyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-in
den-1-yl]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R)-3-[(1R,3aS,4E,7aR)-7a-methyl-4-[(2Z)-2-[(3R,5S)-2-met
hylidene-3,5-bis(oxidanyl)cyclohexylidene]ethylidene]-2,3,3a,5,6,7-hexahydro-1
H-inden-1-yl]butanoic acid"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(3R)-3-[(1R,3aS,4E,7aR)-4-[(2Z)-2-[(3R,5S)-3,5-dihydroxy-2
-methylene-cyclohexylidene]ethylidene]-7a-methyl-2,3,3a,5,6,7-hexahydro-1H-ind
en-1-yl]butyric acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C23H34O4/c1-14(11-22(26)27)19-8-9-20-16(5-4-10-23
(19,20)3)6-7-17-12-18(24)13-21(25)15(17)2/h6-7,14,18-21,24-25H,2,4-5,8-13H2,1,
3H3,(H,26,27)/b16-6+,17-7-/t14-,18+,19-,20+,21-,23-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MBLYZRMZFUWLOZ-FEUSBDLHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 34, 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 "374.24570956"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C23H34O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "374.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CC(CC(=O)O)C1CCC2C1(CCCC2=CC=C3CC(CC(C3=C)O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C[C@H](CC(=O)O)[C@H]1CC[C@@H]\2[C@@]1(CCC/C2=C\C=C/3\C[C@@
H](C[C@H](C3=C)O)O)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 778, 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 "374.24570956"
}
},
count {
heavy-atom 27,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 2,
bond-chiral-def 2,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}