PC-Compounds ::= {
{
id {
id cid 430245
},
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
},
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
13,
13,
14,
14,
15,
15,
16,
17,
18,
18,
19,
20
},
aid2 {
7,
16,
14,
36,
19,
37,
8,
13,
31,
6,
7,
9,
10,
8,
15,
21,
14,
22,
11,
23,
12,
16,
13,
24,
25,
12,
26,
27,
18,
28,
29,
17,
30,
17,
32,
19,
33,
20,
34,
20,
35
},
order {
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,
double,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 7,
bottom 9,
below 10,
parity any,
type tetrahedral
},
tetrahedral {
center 6,
above 5,
top 8,
bottom 15,
below 21,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 1,
top 5,
bottom 14,
below 22,
parity any,
type tetrahedral
},
tetrahedral {
center 8,
above 4,
top 6,
bottom 11,
below 23,
parity any,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 7,
bottom 17,
below 30,
parity any,
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
},
conformers {
{
x {
{ 22314, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 61607, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 5337, 10, -3 },
{ 36897, 10, -4 },
{ 42392, 10, -4 },
{ 5337, 10, -3 },
{ 45133, 10, -4 },
{ 55918, 10, -4 },
{ 2866, 10, -3 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 50503, 10, -4 },
{ 22705, 10, -4 },
{ 58739, 10, -4 },
{ 4376, 10, -3 },
{ 36795, 10, -4 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 2866, 10, -3 },
{ 6583, 10, -3 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 }
},
y {
{ 528, 10, -4 },
{ -24021, 10, -4 },
{ 24021, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ -9511, 10, -4 },
{ -9511, 10, -4 },
{ -4755, 10, -4 },
{ 4755, 10, -4 },
{ 2219, 10, -4 },
{ 4755, 10, -4 },
{ 9511, 10, -4 },
{ 2219, 10, -4 },
{ -19022, 10, -4 },
{ -19022, 10, -4 },
{ 9511, 10, -4 },
{ -23777, 10, -4 },
{ 19022, 10, -4 },
{ 19022, 10, -4 },
{ 23777, 10, -4 },
{ -12611, 10, -4 },
{ -11235, 10, -4 },
{ -1655, 10, -4 },
{ 8266, 10, -4 },
{ 4887, 10, -4 },
{ 3679, 10, -4 },
{ 10581, 10, -4 },
{ 4057, 10, -4 },
{ 8349, 10, -4 },
{ -25222, 10, -4 },
{ -1405, 10, -3 },
{ -22122, 10, -4 },
{ -29977, 10, -4 },
{ 22122, 10, -4 },
{ 29977, 10, -4 },
{ -30222, 10, -4 },
{ 30222, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
wavy,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
7,
8,
9,
9,
12,
14,
16,
18,
19
},
aid2 {
10,
15,
1,
11,
12,
16,
18,
2,
19,
20,
20
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value fval { 467, 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 "2021.05.07"
},
value ival 4
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 3
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
value ival 0
},
{
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 "2021.05.07"
},
value binary '00000371E07A30000000000000000000000000000001200000003C60
81000000160048C10000001E00100800000F3CE19806300682C006008002204200000208002020
000888800E88880D362286B11B867823A4D0118BB807B0F0F70FA000010000184000D000068000
348000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]i
soquinoline-7,9-diol"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]i
soquinoline-7,9-diol"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1,2,3,4,4a,7,7a,13-octahydro-4,12-methanoben
zofuro[3,2-e]isoquinoline-7,9-diol"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]i
soquinoline-7,9-diol"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]i
soquinoline-7,9-diol"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "1,2,3,4,4a,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]i
soquinoline-7,9-diol"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C16H17NO3/c18-11-3-1-8-7-10-9-2-4-12(19)15-16(9,5
-6-17-10)13(8)14(11)20-15/h1-4,9-10,12,15,17-19H,5-7H2"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "ONBWJWYUHXVEJS-UHFFFAOYSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 3, 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 "271.12084340"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C16H17NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "271.31"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "C1CNC2CC3=C4C15C2C=CC(C5OC4=C(C=C3)O)O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "271.12084340"
}
},
count {
heavy-atom 20,
atom-chiral 5,
atom-chiral-def 0,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}