PC-Compounds ::= {
{
id {
id cid 44257194
},
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
},
element {
o,
o,
o,
o,
o,
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,
5,
5,
6,
6,
6,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
18,
19,
19,
21,
21,
21,
22,
22,
22
},
aid2 {
6,
11,
12,
33,
18,
21,
17,
34,
20,
22,
7,
10,
23,
8,
24,
25,
9,
26,
27,
11,
12,
13,
15,
14,
16,
18,
28,
17,
29,
19,
30,
17,
31,
20,
20,
32,
35,
36,
37,
38,
39,
40
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 1,
top 7,
bottom 10,
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
},
conformers {
{
x {
{ 60682, 10, -4 },
{ 43198, 10, -4 },
{ 86663, 10, -4 },
{ 25381, 10, -4 },
{ 103984, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 60682, 10, -4 },
{ 52022, 10, -4 },
{ 78003, 10, -4 },
{ 52022, 10, -4 },
{ 43083, 10, -4 },
{ 78003, 10, -4 },
{ 43083, 10, -4 },
{ 86663, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 86663, 10, -4 },
{ 95323, 10, -4 },
{ 95323, 10, -4 },
{ 78003, 10, -4 },
{ 112644, 10, -4 },
{ 69343, 10, -4 },
{ 75449, 10, -4 },
{ 71463, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 72634, 10, -4 },
{ 43154, 10, -4 },
{ 86663, 10, -4 },
{ 28665, 10, -4 },
{ 100693, 10, -4 },
{ 37865, 10, -4 },
{ 2, 10, 0 },
{ 74903, 10, -4 },
{ 72634, 10, -4 },
{ 81103, 10, -4 },
{ 115744, 10, -4 },
{ 118013, 10, -4 },
{ 109544, 10, -4 }
},
y {
{ -1754, 10, -4 },
{ 28592, 10, -4 },
{ -26754, 10, -4 },
{ -1995, 10, -4 },
{ -16754, 10, -4 },
{ 3246, 10, -4 },
{ 13246, 10, -4 },
{ 18246, 10, -4 },
{ 13246, 10, -4 },
{ -1754, 10, -4 },
{ 3246, 10, -4 },
{ 18593, 10, -4 },
{ -11754, 10, -4 },
{ -2101, 10, -4 },
{ 3246, 10, -4 },
{ 13454, 10, -4 },
{ 3038, 10, -4 },
{ -16754, 10, -4 },
{ -1754, 10, -4 },
{ -11754, 10, -4 },
{ -31754, 10, -4 },
{ -11754, 10, -4 },
{ -2954, 10, -4 },
{ 1217, 10, -3 },
{ 19072, 10, -4 },
{ 22996, 10, -4 },
{ 22996, 10, -4 },
{ -14854, 10, -4 },
{ -83, 10, -2 },
{ 9446, 10, -4 },
{ 16575, 10, -4 },
{ 1346, 10, -4 },
{ 31754, 10, -4 },
{ 1084, 10, -4 },
{ -26385, 10, -4 },
{ -34854, 10, -4 },
{ -37123, 10, -4 },
{ -17123, 10, -4 },
{ -8654, 10, -4 },
{ -6385, 10, -4 }
},
style {
annotation {
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
9,
9,
10,
10,
11,
12,
13,
14,
15,
16,
18,
19
},
aid2 {
10,
11,
12,
13,
15,
14,
16,
18,
17,
19,
17,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2010.01.29"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 363, 10, 0 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 2
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 3
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371E07838000000000000000000000000000000000000003460
80000000000000914000001A00000800000C14A098023206800006008002204200000208002020
000888000688880D272286311A827822A5C0150AB807C0E0FC0E20000108000840004000021000
108000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-dimethoxyphenyl)chromane-5,7-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-1-benzopyran-5
,7-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-
chromene-5,7-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-d
iol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-dimethoxyphenyl)-3,4-dihydro-2H-chromene-5,7-d
iol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(2S)-2-(3,4-dimethoxyphenyl)chroman-5,7-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C17H18O5/c1-20-15-5-3-10(7-17(15)21-2)14-6-4-12-1
3(19)8-11(18)9-16(12)22-14/h3,5,7-9,14,18-19H,4,6H2,1-2H3/t14-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "NMMYBAVYBMEWOL-AWEZNQCLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 3, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.11542367"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C17H18O5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.32"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C(C=C1)C2CCC3=C(C=C(C=C3O2)O)O)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "COC1=C(C=C(C=C1)[C@@H]2CCC3=C(C=C(C=C3O2)O)O)OC"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 682, 10, -1 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "302.11542367"
}
},
count {
heavy-atom 22,
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 -1
}
}
}