PC-Compounds ::= {
{
id {
id cid 180423
},
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
},
element {
o,
o,
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23,
24,
24,
25,
25,
26,
26,
27,
27,
28,
28,
29
},
aid2 {
4,
8,
12,
17,
12,
19,
17,
19,
23,
30,
60,
30,
9,
10,
12,
11,
15,
31,
13,
14,
32,
16,
20,
33,
34,
16,
35,
36,
19,
21,
37,
18,
38,
39,
40,
41,
18,
22,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
24,
54,
55,
25,
26,
27,
56,
28,
57,
29,
58,
29,
59,
30
},
order {
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 1,
top 9,
bottom 10,
below 12,
parity any,
type tetrahedral
},
tetrahedral {
center 9,
above 8,
top 15,
bottom 11,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 13,
bottom 14,
below 32,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 9,
top 16,
bottom 20,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 2,
top 3,
bottom 8,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 10,
top 21,
bottom 19,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 4,
bottom 18,
below 22,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 14,
bottom 5,
below 44,
parity counterclockwise,
type tetrahedral
}
},
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
},
conformers {
{
x {
{ 43177, 10, -4 },
{ 57899, 10, -4 },
{ 6487, 10, -3 },
{ 45402, 10, -4 },
{ 74004, 10, -4 },
{ 126172, 10, -4 },
{ 117841, 10, -4 },
{ 46664, 10, -4 },
{ 37655, 10, -4 },
{ 47603, 10, -4 },
{ 28959, 10, -4 },
{ 55674, 10, -4 },
{ 39042, 10, -4 },
{ 56389, 10, -4 },
{ 3543, 10, -3 },
{ 29657, 10, -4 },
{ 51664, 10, -4 },
{ 41664, 10, -4 },
{ 65237, 10, -4 },
{ 2, 10, 0 },
{ 5633, 10, -3 },
{ 5389, 10, -3 },
{ 82553, 10, -4 },
{ 91321, 10, -4 },
{ 91539, 10, -4 },
{ 9987, 10, -3 },
{ 100306, 10, -4 },
{ 108637, 10, -4 },
{ 108855, 10, -4 },
{ 117623, 10, -4 },
{ 29996, 10, -4 },
{ 47798, 10, -4 },
{ 23803, 10, -4 },
{ 5878, 10, -3 },
{ 35436, 10, -4 },
{ 43394, 10, -4 },
{ 61762, 10, -4 },
{ 31564, 10, -4 },
{ 29844, 10, -4 },
{ 23491, 10, -4 },
{ 27963, 10, -4 },
{ 43044, 10, -4 },
{ 36078, 10, -4 },
{ 65329, 10, -4 },
{ 22755, 10, -4 },
{ 14446, 10, -4 },
{ 17246, 10, -4 },
{ 5013, 10, -3 },
{ 56294, 10, -4 },
{ 6253, 10, -3 },
{ 59934, 10, -4 },
{ 55269, 10, -4 },
{ 47845, 10, -4 },
{ 86434, 10, -4 },
{ 78465, 10, -4 },
{ 86239, 10, -4 },
{ 99734, 10, -4 },
{ 100442, 10, -4 },
{ 113937, 10, -4 },
{ 131608, 10, -4 }
},
y {
{ 11031, 10, -4 },
{ 17928, 10, -4 },
{ 362, 10, -3 },
{ 2078, 10, -3 },
{ -11447, 10, -4 },
{ -2031, 10, -3 },
{ -35496, 10, -4 },
{ 384, 10, -3 },
{ 8179, 10, -4 },
{ -6534, 10, -4 },
{ 2444, 10, -4 },
{ 8179, 10, -4 },
{ -12468, 10, -4 },
{ -1184, 10, -3 },
{ 17928, 10, -4 },
{ -7949, 10, -4 },
{ 25746, 10, -4 },
{ 25746, 10, -4 },
{ -6638, 10, -4 },
{ 6887, 10, -4 },
{ -2184, 10, -3 },
{ 35496, 10, -4 },
{ -6259, 10, -4 },
{ -11069, 10, -4 },
{ -21067, 10, -4 },
{ -5881, 10, -4 },
{ -25876, 10, -4 },
{ -10691, 10, -4 },
{ -20688, 10, -4 },
{ -25498, 10, -4 },
{ 11867, 10, -4 },
{ -12731, 10, -4 },
{ -999, 10, -4 },
{ 266, 10, -4 },
{ -17511, 10, -4 },
{ -16884, 10, -4 },
{ -14935, 10, -4 },
{ 22775, 10, -4 },
{ 15238, 10, -4 },
{ -73, 10, -2 },
{ -13913, 10, -4 },
{ 31791, 10, -4 },
{ 28436, 10, -4 },
{ -12837, 10, -4 },
{ 12442, 10, -4 },
{ 9642, 10, -4 },
{ 1333, 10, -4 },
{ -21804, 10, -4 },
{ -2804, 10, -3 },
{ -21877, 10, -4 },
{ 34116, 10, -4 },
{ 4154, 10, -3 },
{ 36875, 10, -4 },
{ -1424, 10, -4 },
{ -1598, 10, -4 },
{ -24283, 10, -4 },
{ 318, 10, -4 },
{ -32075, 10, -4 },
{ -7474, 10, -4 },
{ -23292, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-up,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
11,
12,
14,
17,
19,
24,
24,
25,
26,
27,
28
},
aid2 {
10,
31,
20,
34,
21,
22,
5,
25,
26,
27,
28,
29,
29
}
}
}
}
}
},
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 { 662, 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 "2021.10.14"
},
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 1
},
{
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 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 "2021.10.14"
},
value binary '00000371E07838000000000000000000000000000000000000003468
81000489000000910000001A00000C00000D44B09803320880000600880220D208000200002400
000888010008C8192632803518A2710024C0010EB987C8E8FC8EC0000000000000008000060000
300000000000000000'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 "4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-t
etraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic 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 "4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-t
etraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic 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 "4-[[(1S,4S,5R,8S,9R,10<
I>S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic 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 "4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-t
etraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic 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 "4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-t
etraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic 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 "4-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-t
etraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxymethyl]benzoic 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/C23H30O7/c1-13-4-9-18-14(2)20(26-12-15-5-7-16(8-6
-15)19(24)25)27-21-23(18)17(13)10-11-22(3,28-21)29-30-23/h5-8,13-14,17-18,20-2
1H,4,9-12H2,1-3H3,(H,24,25)/t13-,14-,17+,18+,20+,21-,22+,23?/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "UVNHKOOJXSALHN-CNFKBLBSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 41, 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 "418.19915329"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C23H30O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "418.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CCC2C(C(OC3C24C1CCC(O3)(OO4)C)OCC5=CC=C(C=C5)C(=O)O)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C[C@@H]1CC[C@H]2[C@H]([C@H](O[C@H]3C24[C@H]1CC[C@@](O3)(OO
4)C)OCC5=CC=C(C=C5)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 "2021.10.14"
},
value fval { 834, 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 "418.19915329"
}
},
count {
heavy-atom 30,
atom-chiral 8,
atom-chiral-def 7,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}