PC-Compounds ::= {
{
id {
id cid 5464304
},
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
element {
o,
o,
o,
o,
n,
n,
c,
c,
c,
c,
c,
c,
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,
h,
h,
h,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
5,
6,
6,
7,
7,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
18,
19,
20,
20,
20,
21,
21,
22,
23,
24,
25,
25,
26,
26,
26,
27,
27,
28,
29,
29,
30
},
aid2 {
9,
19,
14,
24,
22,
26,
24,
10,
17,
20,
28,
30,
8,
9,
11,
12,
10,
13,
31,
14,
32,
15,
33,
17,
34,
35,
18,
19,
16,
36,
37,
16,
38,
18,
39,
40,
41,
42,
43,
44,
21,
22,
45,
46,
47,
23,
48,
23,
49,
25,
27,
28,
50,
51,
52,
29,
53,
54,
30,
55,
56
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 9,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 7,
top 13,
bottom 10,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 14,
bottom 7,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 5,
top 8,
bottom 15,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 9,
below 38,
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,
40,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56
},
conformers {
{
x {
{ 48294, 10, -4 },
{ 45981, 10, -4 },
{ 45981, 10, -4 },
{ 54641, 10, -4 },
{ 87587, 10, -4 },
{ 2, 10, 0 },
{ 62878, 10, -4 },
{ 71114, 10, -4 },
{ 54641, 10, -4 },
{ 79351, 10, -4 },
{ 68373, 10, -4 },
{ 62878, 10, -4 },
{ 71114, 10, -4 },
{ 54641, 10, -4 },
{ 79351, 10, -4 },
{ 62878, 10, -4 },
{ 81899, 10, -4 },
{ 71114, 10, -4 },
{ 54641, 10, -4 },
{ 94399, 10, -4 },
{ 71114, 10, -4 },
{ 54641, 10, -4 },
{ 62878, 10, -4 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 45981, 10, -4 },
{ 3732, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 2, 10, 0 },
{ 76578, 10, -4 },
{ 46476, 10, -4 },
{ 82265, 10, -4 },
{ 6974, 10, -3 },
{ 62776, 10, -4 },
{ 73235, 10, -4 },
{ 7722, 10, -3 },
{ 54641, 10, -4 },
{ 85457, 10, -4 },
{ 81471, 10, -4 },
{ 58892, 10, -4 },
{ 66863, 10, -4 },
{ 8782, 10, -3 },
{ 8097, 10, -3 },
{ 8986, 10, -3 },
{ 98622, 10, -4 },
{ 98938, 10, -4 },
{ 76484, 10, -4 },
{ 62878, 10, -4 },
{ 52181, 10, -4 },
{ 45981, 10, -4 },
{ 39781, 10, -4 },
{ 4269, 10, -3 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 14631, 10, -4 }
},
y {
{ 10528, 10, -4 },
{ -14022, 10, -4 },
{ 34022, 10, -4 },
{ -29021, 10, -4 },
{ 489, 10, -4 },
{ -29021, 10, -4 },
{ 5245, 10, -4 },
{ 489, 10, -4 },
{ 489, 10, -4 },
{ 5245, 10, -4 },
{ 12219, 10, -4 },
{ 14755, 10, -4 },
{ -9022, 10, -4 },
{ -9022, 10, -4 },
{ 14755, 10, -4 },
{ -13777, 10, -4 },
{ 12219, 10, -4 },
{ 19511, 10, -4 },
{ 19511, 10, -4 },
{ -6832, 10, -4 },
{ 29021, 10, -4 },
{ 29021, 10, -4 },
{ 33777, 10, -4 },
{ -24021, 10, -4 },
{ -29021, 10, -4 },
{ 44022, 10, -4 },
{ -39022, 10, -4 },
{ -24021, 10, -4 },
{ -44022, 10, -4 },
{ -39022, 10, -4 },
{ -6022, 10, -4 },
{ -1875, 10, -4 },
{ -274, 10, -3 },
{ 18266, 10, -4 },
{ 14887, 10, -4 },
{ -14848, 10, -4 },
{ -7945, 10, -4 },
{ -15221, 10, -4 },
{ 13679, 10, -4 },
{ 20581, 10, -4 },
{ -18526, 10, -4 },
{ -18526, 10, -4 },
{ 14057, 10, -4 },
{ 18349, 10, -4 },
{ -11055, 10, -4 },
{ -11371, 10, -4 },
{ -2609, 10, -4 },
{ 32122, 10, -4 },
{ 39977, 10, -4 },
{ 44022, 10, -4 },
{ 50222, 10, -4 },
{ 44022, 10, -4 },
{ -42122, 10, -4 },
{ -17822, 10, -4 },
{ -50222, 10, -4 },
{ -42122, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
6,
7,
8,
9,
10,
12,
12,
14,
18,
19,
21,
22,
25,
25,
27,
29
},
aid2 {
28,
30,
11,
31,
32,
33,
18,
19,
2,
21,
22,
23,
23,
27,
28,
29,
30
}
}
}
}
}
},
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 { 688, 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 6
},
{
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 0
},
{
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 4
},
{
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 '00000371E07B38000000000000000000000000000001200000003C78
C1020000160048F1C000001E00000000000F3CE19A063E8E93081400A80230F74C008288203522
2008D8213EECD80D26FAC4B59B8639AAE6C011CAE9C7B8F1FF0FA000010000184000D000068000
348000000000000000'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 "[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,1
3-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]
pyridine-3-carboxylate"
},
{
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 "3-pyridinecarboxylic acid
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12
-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester"
},
{
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 "[(4R,4aR,7S,7aR,
12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahy
dro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]
pyridine-3-carboxylate"
},
{
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 "[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,1
3-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]
pyridine-3-carboxylate"
},
{
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 "[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,1
3-octahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl]
pyridine-3-carboxylate"
},
{
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 "nicotinic acid
[(4R,4aR,7S,7aR,12bS)-9-methoxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-1H-4,12
-methanobenzofuro[3,2-e]isoquinolin-7-yl] ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C24H26N2O4/c1-26-11-9-24-16-6-8-19(29-23(27)15-4-
3-10-25-13-15)22(24)30-21-18(28-2)7-5-14(20(21)24)12-17(16)26/h3-5,7,10,13,16-
17,19,22H,6,8-9,11-12H2,1-2H3/t16-,17+,19-,22-,24-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "GTGRMWCOZHEYRL-MJFIPZRTSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 33, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "406.18925731"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C24H26N2O4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "406.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CCC23C4C1CC5=C2C(=C(C=C5)OC)OC3C(CC4)OC(=O)C6=CN=CC=C6"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CN1CC[C@]23[C@@H]4[C@H]1CC5=C2C(=C(C=C5)OC)O[C@H]3[C@H](CC
4)OC(=O)C6=CN=CC=C6"
},
{
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 { 609, 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 "406.18925731"
}
},
count {
heavy-atom 30,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}