PC-Compounds ::= {
{
id {
id cid 91518
},
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
},
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,
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,
5,
6,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
13,
13,
14,
15,
15,
16,
16,
16,
17,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
9,
13,
11,
15,
12,
22,
14,
43,
18,
24,
22,
24,
9,
10,
12,
16,
11,
13,
15,
17,
18,
14,
27,
14,
28,
29,
30,
31,
19,
32,
33,
34,
35,
20,
36,
37,
38,
39,
21,
40,
21,
41,
42,
23,
25,
44,
45,
46,
26,
47,
48,
49,
50,
51,
52
},
order {
single,
single,
single,
single,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 10,
bottom 12,
below 16,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 8,
bottom 11,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 17,
bottom 15,
below 18,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 2,
top 9,
bottom 14,
below 27,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 3,
top 8,
bottom 14,
below 28,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 4,
top 11,
bottom 12,
below 31,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 10,
bottom 19,
below 32,
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
},
conformers {
{
x {
{ 22635, 10, -4 },
{ 61439, 10, -4 },
{ 63132, 10, -4 },
{ 42225, 10, -4 },
{ 48313, 10, -4 },
{ 5865, 10, -3 },
{ 31034, 10, -4 },
{ 43695, 10, -4 },
{ 29706, 10, -4 },
{ 55905, 10, -4 },
{ 41107, 10, -4 },
{ 53473, 10, -4 },
{ 20046, 10, -4 },
{ 44813, 10, -4 },
{ 64196, 10, -4 },
{ 41106, 10, -4 },
{ 56472, 10, -4 },
{ 47615, 10, -4 },
{ 73627, 10, -4 },
{ 65798, 10, -4 },
{ 74434, 10, -4 },
{ 6572, 10, -3 },
{ 83439, 10, -4 },
{ 40022, 10, -4 },
{ 7538, 10, -3 },
{ 4072, 10, -3 },
{ 38907, 10, -4 },
{ 54282, 10, -4 },
{ 1387, 10, -3 },
{ 20587, 10, -4 },
{ 38613, 10, -4 },
{ 71243, 10, -4 },
{ 47095, 10, -4 },
{ 39501, 10, -4 },
{ 35118, 10, -4 },
{ 54702, 10, -4 },
{ 50315, 10, -4 },
{ 41599, 10, -4 },
{ 45093, 10, -4 },
{ 78727, 10, -4 },
{ 70094, 10, -4 },
{ 62128, 10, -4 },
{ 36236, 10, -4 },
{ 86135, 10, -4 },
{ 89022, 10, -4 },
{ 80742, 10, -4 },
{ 73775, 10, -4 },
{ 81369, 10, -4 },
{ 76984, 10, -4 },
{ 46905, 10, -4 },
{ 41152, 10, -4 },
{ 34535, 10, -4 }
},
y {
{ -5819, 10, -4 },
{ 7712, 10, -4 },
{ 21898, 10, -4 },
{ 33969, 10, -4 },
{ -2306, 10, -3 },
{ 38628, 10, -4 },
{ -24269, 10, -4 },
{ 1164, 10, -4 },
{ 1252, 10, -4 },
{ -7493, 10, -4 },
{ 10823, 10, -4 },
{ 19309, 10, -4 },
{ 384, 10, -3 },
{ 24309, 10, -4 },
{ -1901, 10, -4 },
{ -8495, 10, -4 },
{ -17894, 10, -4 },
{ -13085, 10, -4 },
{ -6322, 10, -4 },
{ -22532, 10, -4 },
{ -16707, 10, -4 },
{ 31557, 10, -4 },
{ -21056, 10, -4 },
{ -28652, 10, -4 },
{ 34145, 10, -4 },
{ -38628, 10, -4 },
{ 19033, 10, -4 },
{ 25456, 10, -4 },
{ 33, 10, -2 },
{ 10017, 10, -4 },
{ 24329, 10, -4 },
{ 2852, 10, -4 },
{ -101, 10, -2 },
{ -14484, 10, -4 },
{ -689, 10, -3 },
{ -23836, 10, -4 },
{ -17166, 10, -4 },
{ -14585, 10, -4 },
{ -7421, 10, -4 },
{ -2796, 10, -4 },
{ -27003, 10, -4 },
{ -27529, 10, -4 },
{ 35573, 10, -4 },
{ -15473, 10, -4 },
{ -23753, 10, -4 },
{ -26639, 10, -4 },
{ 40134, 10, -4 },
{ 3575, 10, -3 },
{ 28156, 10, -4 },
{ -38196, 10, -4 },
{ -44813, 10, -4 },
{ -3906, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up,
wedge-down,
wedge-up
},
aid1 {
8,
9,
10,
11,
12,
14,
15
},
aid2 {
16,
1,
18,
27,
3,
4,
32
}
}
}
}
}
},
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 { 687, 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 5
},
{
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 '00000371E07838000000000000000000000012000001800000002440
00000480000000800000001A00000800000E54A08002020800000600880220D208000000002000
000008000000080114020021000250000580000B2003C0E0FC0F80000000000000000000000000
00000084000C200000'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 "[(1S,2R,7R,9R,10R,11S,12R)-11-acetoxy-10-hydroxy-1,5-dimet
hyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl
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
[(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethyl-2-spiro[8-oxa
tricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]yl]methyl 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 "[(1S,2R,7R,9R,10R,11
S,12R)-11-acetyloxy-10-hydroxy-1,5-dimethylspiro[8-oxatricyclo[7.2.
1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 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 "[(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-10-hydroxy-1,5-dim
ethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl
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 "[(1S,2R,7R,9R,10R,11S,12R)-11-acetyloxy-1,5-dimethyl-10-ox
idanyl-spiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl
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
[(1S,2R,7R,9R,10R,11S,12R)-11-acetoxy-10-hydroxy-1,5-dimethyl-spiro[8-oxatric
yclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl 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/C19H26O7/c1-10-5-6-18(8-23-11(2)20)13(7-10)26-16-
14(22)15(25-12(3)21)17(18,4)19(16)9-24-19/h7,13-16,22H,5-6,8-9H2,1-4H3/t13-,14
-,15-,16-,17-,18-,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "AUGQEEXBDZWUJY-ZLJUKNTDSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 2, 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 "366.16785316"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H26O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "366.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CC1=CC2C(CC1)(C3(C(C(C(C34CO4)O2)O)OC(=O)C)C)COC(=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 "CC1=C[C@@H]2[C@](CC1)([C@]3([C@@H]([C@H]([C@H]([C@]34CO4)O
2)O)OC(=O)C)C)COC(=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 { 946, 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 "366.16785316"
}
},
count {
heavy-atom 26,
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
}
}
}