PC-Compounds ::= {
{
id {
id cid 15981509
},
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
},
element {
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
12,
13,
13,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19
},
aid2 {
9,
12,
18,
34,
20,
35,
6,
10,
25,
6,
7,
8,
21,
9,
22,
11,
13,
12,
14,
23,
24,
11,
26,
27,
15,
16,
17,
28,
18,
29,
19,
30,
20,
31,
19,
32,
20,
33
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 8,
bottom 7,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 5,
bottom 9,
below 22,
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
},
conformers {
{
x {
{ 64501, 10, -4 },
{ 28096, 10, -4 },
{ 46129, 10, -4 },
{ 55321, 10, -4 },
{ 4666, 10, -3 },
{ 55321, 10, -4 },
{ 38, 10, -1 },
{ 465, 10, -2 },
{ 64421, 10, -4 },
{ 4666, 10, -3 },
{ 38, 10, -1 },
{ 5548, 10, -3 },
{ 29061, 10, -4 },
{ 3698, 10, -3 },
{ 29061, 10, -4 },
{ 55564, 10, -4 },
{ 2, 10, 0 },
{ 36813, 10, -4 },
{ 2, 10, 0 },
{ 46167, 10, -4 },
{ 39267, 10, -4 },
{ 62649, 10, -4 },
{ 70537, 10, -4 },
{ 66466, 10, -4 },
{ 6069, 10, -3 },
{ 50646, 10, -4 },
{ 42675, 10, -4 },
{ 29132, 10, -4 },
{ 31672, 10, -4 },
{ 29132, 10, -4 },
{ 60945, 10, -4 },
{ 14643, 10, -4 },
{ 14643, 10, -4 },
{ 28024, 10, -4 },
{ 51486, 10, -4 }
},
y {
{ 1886, 10, -4 },
{ -18999, 10, -4 },
{ -29596, 10, -4 },
{ 27371, 10, -4 },
{ 12371, 10, -4 },
{ 17371, 10, -4 },
{ 17371, 10, -4 },
{ 1956, 10, -4 },
{ 12302, 10, -4 },
{ 32371, 10, -4 },
{ 27371, 10, -4 },
{ -3322, 10, -4 },
{ 12024, 10, -4 },
{ -3251, 10, -4 },
{ 32717, 10, -4 },
{ -14172, 10, -4 },
{ 17162, 10, -4 },
{ -14099, 10, -4 },
{ 27579, 10, -4 },
{ -19597, 10, -4 },
{ 8177, 10, -4 },
{ 21677, 10, -4 },
{ 11288, 10, -4 },
{ 18155, 10, -4 },
{ 30471, 10, -4 },
{ 3712, 10, -3 },
{ 3712, 10, -3 },
{ 5824, 10, -4 },
{ -48, 10, -4 },
{ 38917, 10, -4 },
{ -17251, 10, -4 },
{ 14042, 10, -4 },
{ 30699, 10, -4 },
{ -25198, 10, -4 },
{ -32717, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
7,
8,
8,
11,
12,
13,
14,
15,
16,
17,
18
},
aid2 {
21,
22,
11,
13,
12,
14,
15,
16,
17,
18,
19,
20,
19,
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 { 364, 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 4
},
{
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 3
},
{
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 0
},
{
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 '00000371C07A30000000000000000000000000000000000000003C68
81000000000000B14000001E00100800000D2CE19806300682C006008002204200008208002020
000888800E8C880F272286B11B877829E5D01599B807F0F0FF0EA1000108001840004200021000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquin
oline-2,3-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 "(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-[1]benzopyrano[3,4-c]i
soquinoline-2,3-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aS,12bR)-6a,7,8,12
b-tetrahydro-6H-chromeno[3,4-c]isoquinoline-2,3-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquin
oline-2,3-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromeno[3,4-c]isoquin
oline-2,3-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aS,12bR)-6a,7,8,12b-tetrahydro-6H-chromen[3,4-c]isoquino
line-2,3-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/C16H15NO3/c18-13-5-11-15(6-14(13)19)20-8-12-16(11
)10-4-2-1-3-9(10)7-17-12/h1-6,12,16-19H,7-8H2/t12-,16-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QDUNOUQOKOYLCH-MLGOLLRUSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 19, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "269.10519334"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C16H15NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "269.29"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1C2C(C3=CC=CC=C3CN2)C4=CC(=C(C=C4O1)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C1[C@@H]2[C@H](C3=CC=CC=C3CN2)C4=CC(=C(C=C4O1)O)O"
},
{
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 { 617, 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 "269.10519334"
}
},
count {
heavy-atom 20,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}