PC-Compounds ::= {
{
id {
id cid 91469
},
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
},
element {
o,
o,
o,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
4,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
10,
10,
11,
11,
12,
12,
13,
13,
14,
14,
16,
16,
17,
17
},
aid2 {
6,
9,
15,
31,
18,
32,
5,
6,
8,
19,
7,
20,
21,
22,
23,
9,
10,
11,
12,
13,
14,
24,
16,
25,
17,
26,
15,
27,
15,
28,
18,
29,
18,
30
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 4,
above 5,
top 8,
bottom 6,
below 19,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 25381, 10, -4 },
{ 103984, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 52022, 10, -4 },
{ 43083, 10, -4 },
{ 78003, 10, -4 },
{ 86663, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 95323, 10, -4 },
{ 69343, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 71463, 10, -4 },
{ 75449, 10, -4 },
{ 43154, 10, -4 },
{ 72634, 10, -4 },
{ 86663, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 86663, 10, -4 },
{ 100693, 10, -4 },
{ 2, 10, 0 },
{ 109353, 10, -4 }
},
y {
{ -17327, 10, -4 },
{ -17568, 10, -4 },
{ 17673, 10, -4 },
{ -2327, 10, -4 },
{ 2673, 10, -4 },
{ -12327, 10, -4 },
{ -2327, 10, -4 },
{ 2673, 10, -4 },
{ -12327, 10, -4 },
{ 302, 10, -3 },
{ 12673, 10, -4 },
{ -2327, 10, -4 },
{ -17673, 10, -4 },
{ -2119, 10, -4 },
{ -12535, 10, -4 },
{ 17673, 10, -4 },
{ 2673, 10, -4 },
{ 12673, 10, -4 },
{ 3873, 10, -4 },
{ 7423, 10, -4 },
{ 7423, 10, -4 },
{ -18153, 10, -4 },
{ -1125, 10, -3 },
{ 922, 10, -3 },
{ 15773, 10, -4 },
{ -8527, 10, -4 },
{ -23873, 10, -4 },
{ 1002, 10, -4 },
{ 23873, 10, -4 },
{ -427, 10, -4 },
{ -14489, 10, -4 },
{ 14573, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
4,
7,
7,
8,
8,
9,
10,
11,
12,
13,
14,
16,
17
},
aid2 {
8,
9,
10,
11,
12,
13,
14,
16,
17,
15,
15,
18,
18
}
}
}
}
}
},
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 { 273, 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 '00000371C07030000000000000000000000000000000000000003460
80000000000000914000001A00000800000D04A098023006800006008002204200000208002020
000888000608880C272286311A827820A5C01508B80780E0FC0EA0000008000800004000001000
100000000000000000'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 "(3S)-3-(4-hydroxyphenyl)chroman-7-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 "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-7-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 "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chro
men-7-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 "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-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 "(3S)-3-(4-hydroxyphenyl)-3,4-dihydro-2H-chromen-7-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 "(3S)-3-(4-hydroxyphenyl)chroman-7-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/C15H14O3/c16-13-4-1-10(2-5-13)12-7-11-3-6-14(17)8
-15(11)18-9-12/h1-6,8,12,16-17H,7,9H2/t12-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "ADFCQWZHKCXPAJ-GFCCVEGCSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 3, 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 "242.094294304"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C15H14O3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "242.27"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1C(COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "C1[C@H](COC2=C1C=CC(=C2)O)C3=CC=C(C=C3)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 "242.094294304"
}
},
count {
heavy-atom 18,
atom-chiral 1,
atom-chiral-def 1,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers 6
}
}
}