PC-Compounds ::= {
{
id {
id cid 10286159
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
18,
19,
19,
20,
20
},
aid2 {
9,
11,
17,
38,
21,
39,
5,
6,
9,
22,
7,
10,
23,
8,
24,
25,
8,
26,
27,
28,
29,
12,
30,
11,
13,
14,
15,
16,
17,
31,
18,
32,
19,
33,
20,
34,
18,
35,
21,
36,
21,
37
},
order {
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,
double,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 9,
bottom 6,
below 22,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 5,
above 4,
top 7,
bottom 10,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 12,
bottom 4,
below 30,
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
},
conformers {
{
x {
{ 52619, 10, -4 },
{ 5274, 10, -3 },
{ 43958, 10, -4 },
{ 35298, 10, -4 },
{ 35298, 10, -4 },
{ 25836, 10, -4 },
{ 25836, 10, -4 },
{ 2, 10, 0 },
{ 43958, 10, -4 },
{ 43958, 10, -4 },
{ 52619, 10, -4 },
{ 43958, 10, -4 },
{ 43798, 10, -4 },
{ 61719, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 52778, 10, -4 },
{ 61799, 10, -4 },
{ 52619, 10, -4 },
{ 35298, 10, -4 },
{ 43958, 10, -4 },
{ 34399, 10, -4 },
{ 34399, 10, -4 },
{ 20462, 10, -4 },
{ 28346, 10, -4 },
{ 28346, 10, -4 },
{ 20462, 10, -4 },
{ 15391, 10, -4 },
{ 15391, 10, -4 },
{ 49328, 10, -4 },
{ 38393, 10, -4 },
{ 67052, 10, -4 },
{ 57988, 10, -4 },
{ 29929, 10, -4 },
{ 6718, 10, -3 },
{ 57988, 10, -4 },
{ 29929, 10, -4 },
{ 58097, 10, -4 },
{ 49328, 10, -4 }
},
y {
{ 2143, 10, -4 },
{ 42836, 10, -4 },
{ -42857, 10, -4 },
{ 2143, 10, -4 },
{ 12143, 10, -4 },
{ -904, 10, -4 },
{ 15191, 10, -4 },
{ 7143, 10, -4 },
{ -2857, 10, -4 },
{ 17143, 10, -4 },
{ 12143, 10, -4 },
{ -12857, 10, -4 },
{ 27558, 10, -4 },
{ 17212, 10, -4 },
{ -17857, 10, -4 },
{ -17857, 10, -4 },
{ 32836, 10, -4 },
{ 27628, 10, -4 },
{ -27857, 10, -4 },
{ -27857, 10, -4 },
{ -32857, 10, -4 },
{ -6309, 10, -4 },
{ 20596, 10, -4 },
{ -3996, 10, -4 },
{ -6573, 10, -4 },
{ 2086, 10, -3 },
{ 18283, 10, -4 },
{ 11291, 10, -4 },
{ 2996, 10, -4 },
{ -5957, 10, -4 },
{ 30596, 10, -4 },
{ 1405, 10, -3 },
{ -14757, 10, -4 },
{ -14757, 10, -4 },
{ 30707, 10, -4 },
{ -30957, 10, -4 },
{ -30957, 10, -4 },
{ 45957, 10, -4 },
{ -45957, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
5,
9,
10,
10,
11,
12,
12,
13,
14,
15,
16,
17,
19,
20
},
aid2 {
22,
23,
12,
11,
13,
14,
15,
16,
17,
18,
19,
20,
18,
21,
21
}
}
}
}
}
},
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 { 364, 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 3
},
{
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 2
},
{
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 1
},
{
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 '00000371E07830000000000000000000000000000001800000003460
80000000000048914000001A00000800000D14A098023006800006008002204200000208002020
000888000608880C262286311A827820A4C01108B807C0E0FC0EA1000100000800004200020000
100000000008000000'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 "(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocy
clopenta[c]chromen-8-ol"
},
{
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 "(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocy
clopenta[c][1]benzopyran-8-ol"
},
{
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 "(3aS,4R,9bR)-4-(4-hydro
xyphenyl)-1,2,3,3a,4,9b-hexahydrocyclopenta[c]chromen-8-ol"
},
{
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 "(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocy
clopenta[c]chromen-8-ol"
},
{
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 "(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocy
clopenta[c]chromen-8-ol"
},
{
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 "(3aS,4R,9bR)-4-(4-hydroxyphenyl)-1,2,3,3a,4,9b-hexahydrocy
clopenta[c]chromen-8-ol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C18H18O3/c19-12-6-4-11(5-7-12)18-15-3-1-2-14(15)1
6-10-13(20)8-9-17(16)21-18/h4-10,14-15,18-20H,1-3H2/t14-,15+,18+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "XIESSJVMWNJCGZ-VKJFTORMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 4, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "282.125594432"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C18H18O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "282.3"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1CC2C(C1)C3=C(C=CC(=C3)O)OC2C4=CC=C(C=C4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C[C@H]2[C@@H](C1)C3=C(C=CC(=C3)O)O[C@H]2C4=CC=C(C=C4)O"
},
{
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 { 497, 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 "282.125594432"
}
},
count {
heavy-atom 21,
atom-chiral 3,
atom-chiral-def 3,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}