PC-Compounds ::= {
{
id {
id cid 454217
},
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 {
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,
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,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
19,
19,
19,
20,
20,
20,
21,
22,
22,
23,
24,
25,
26,
26,
27,
27,
27,
28,
28,
28
},
aid2 {
8,
24,
11,
45,
18,
49,
23,
24,
26,
58,
8,
9,
10,
29,
9,
12,
14,
15,
11,
17,
30,
13,
16,
13,
31,
32,
19,
33,
34,
35,
36,
37,
38,
39,
18,
22,
40,
21,
41,
20,
23,
42,
43,
44,
21,
46,
47,
26,
25,
48,
25,
27,
28,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 10,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 7,
bottom 9,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 7,
top 11,
bottom 17,
below 30,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 10,
bottom 13,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 11,
top 12,
bottom 19,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 11,
top 18,
bottom 22,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 3,
top 16,
bottom 20,
below 23,
parity clockwise,
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
},
conformers {
{
x {
{ 32055, 10, -4 },
{ 29877, 10, -4 },
{ 49131, 10, -4 },
{ 40896, 10, -4 },
{ 41922, 10, -4 },
{ 75682, 10, -4 },
{ 48835, 10, -4 },
{ 40274, 10, -4 },
{ 49696, 10, -4 },
{ 47896, 10, -4 },
{ 38887, 10, -4 },
{ 30889, 10, -4 },
{ 30191, 10, -4 },
{ 59662, 10, -4 },
{ 45427, 10, -4 },
{ 36662, 10, -4 },
{ 56906, 10, -4 },
{ 42896, 10, -4 },
{ 20211, 10, -4 },
{ 52896, 10, -4 },
{ 59131, 10, -4 },
{ 27364, 10, -4 },
{ 37399, 10, -4 },
{ 3288, 10, -3 },
{ 27818, 10, -4 },
{ 68881, 10, -4 },
{ 24661, 10, -4 },
{ 2, 10, 0 },
{ 57303, 10, -4 },
{ 5529, 10, -3 },
{ 24723, 10, -4 },
{ 29195, 10, -4 },
{ 28222, 10, -4 },
{ 60173, 10, -4 },
{ 65841, 10, -4 },
{ 59151, 10, -4 },
{ 39821, 10, -4 },
{ 4278, 10, -3 },
{ 51034, 10, -4 },
{ 44948, 10, -4 },
{ 61754, 10, -4 },
{ 19819, 10, -4 },
{ 14023, 10, -4 },
{ 20603, 10, -4 },
{ 23694, 10, -4 },
{ 58482, 10, -4 },
{ 51517, 10, -4 },
{ 22184, 10, -4 },
{ 55262, 10, -4 },
{ 74089, 10, -4 },
{ 66472, 10, -4 },
{ 21129, 10, -4 },
{ 19565, 10, -4 },
{ 28193, 10, -4 },
{ 23866, 10, -4 },
{ 15153, 10, -4 },
{ 16134, 10, -4 },
{ 81727, 10, -4 }
},
y {
{ -22949, 10, -4 },
{ 7733, 10, -4 },
{ 2878, 10, -3 },
{ 38612, 10, -4 },
{ -37185, 10, -4 },
{ 8038, 10, -4 },
{ -11319, 10, -4 },
{ -17253, 10, -4 },
{ -21704, 10, -4 },
{ -945, 10, -4 },
{ 3394, 10, -4 },
{ -12733, 10, -4 },
{ -234, 10, -3 },
{ -2088, 10, -3 },
{ -30747, 10, -4 },
{ 13143, 10, -4 },
{ 3394, 10, -4 },
{ 20962, 10, -4 },
{ -2972, 10, -4 },
{ 20962, 10, -4 },
{ 13143, 10, -4 },
{ 1666, 10, -3 },
{ 29244, 10, -4 },
{ -32915, 10, -4 },
{ 26591, 10, -4 },
{ 15368, 10, -4 },
{ -38612, 10, -4 },
{ 32826, 10, -4 },
{ -10584, 10, -4 },
{ -5138, 10, -4 },
{ -12084, 10, -4 },
{ -18697, 10, -4 },
{ 3539, 10, -4 },
{ -27059, 10, -4 },
{ -20369, 10, -4 },
{ -14701, 10, -4 },
{ -281, 10, -2 },
{ -36354, 10, -4 },
{ -33394, 10, -4 },
{ 11252, 10, -4 },
{ -472, 10, -4 },
{ 3215, 10, -4 },
{ -3364, 10, -4 },
{ -916, 10, -3 },
{ 727, 10, -3 },
{ 23652, 10, -4 },
{ 27006, 10, -4 },
{ 13254, 10, -4 },
{ 27856, 10, -4 },
{ 18732, 10, -4 },
{ 21082, 10, -4 },
{ -33516, 10, -4 },
{ -42144, 10, -4 },
{ -43708, 10, -4 },
{ 37673, 10, -4 },
{ 36691, 10, -4 },
{ 27978, 10, -4 },
{ 9418, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-down
},
aid1 {
7,
8,
10,
11,
13,
16,
18
},
aid2 {
29,
1,
30,
2,
19,
40,
3
}
}
}
}
}
},
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 { 825, 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 6
},
{
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 3
},
{
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 3
},
{
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 '00000371E07838000000000000000000000018000001000000003000
00000608000000800000001A00000800000F44A080020208000006008802A0D208020000002000
0000080140004800141200010002500005C000081183CAECFC8F8000000000000000C200060000
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 "[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl
)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-d
ienyl] acetate"
},
{
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 "acetic acid
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetram
ethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester"
},
{
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 "[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl)-4,12,12,15-tetramethyl-5-ox
o-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]
acetate"
},
{
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 "[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-8-(hydroxymethyl
)-4,12,12,15-tetramethyl-5-oxo-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-d
ienyl] acetate"
},
{
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 "[(1R,2S,6R,10S,11R,13S,15R)-8-(hydroxymethyl)-4,12,12,15-t
etramethyl-1,6-bis(oxidanyl)-5-oxidanylidene-13-tetracyclo[8.5.0.02,6.011,13]p
entadeca-3,8-dienyl] ethanoate"
},
{
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 "acetic acid
[(1R,2S,6R,10S,11R,13S,15R)-1,6-dihydroxy-5-keto-4,12,12,15-tetramethyl-8-met
hylol-13-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C22H30O6/c1-11-6-16-20(26,18(11)25)9-14(10-23)7-1
5-17-19(4,5)21(17,28-13(3)24)8-12(2)22(15,16)27/h6-7,12,15-17,23,26-27H,8-10H2
,1-5H3/t12-,15+,16-,17-,20-,21+,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "BOJKFRKNLSCGHY-HXGSDTCMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 7, 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 "390.20423867"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C22H30O6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1CC2(C(C2(C)C)C3C1(C4C=C(C(=O)C4(CC(=C3)CO)O)C)O)OC(=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]1C[C@@]2([C@@H](C2(C)C)[C@H]3[C@]1([C@@H]4C=C(C(=O)
[C@]4(CC(=C3)CO)O)C)O)OC(=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 { 104, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "390.20423867"
}
},
count {
heavy-atom 28,
atom-chiral 7,
atom-chiral-def 7,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}