PC-Compounds ::= {
{
id {
id cid 5491906
},
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
},
element {
o,
o,
o,
o,
o,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
6,
6,
6,
7,
7,
7,
7,
8,
8,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
17,
17,
17,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
25,
25,
25
},
aid2 {
10,
19,
8,
38,
18,
22,
45,
24,
25,
9,
15,
20,
8,
10,
11,
12,
9,
13,
14,
26,
18,
27,
15,
28,
29,
16,
19,
17,
30,
31,
16,
32,
33,
34,
35,
21,
18,
36,
37,
22,
24,
39,
40,
23,
41,
23,
42,
43,
44,
46,
47,
48
},
order {
single,
single,
single,
single,
double,
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,
single,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 10,
bottom 11,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 2,
top 7,
bottom 9,
below 13,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 6,
top 8,
bottom 14,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 1,
top 18,
bottom 7,
below 27,
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
},
conformers {
{
x {
{ 22314, 10, -4 },
{ 51561, 10, -4 },
{ 2, 10, 0 },
{ 2, 10, 0 },
{ 84976, 10, -4 },
{ 61607, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 5337, 10, -3 },
{ 2866, 10, -3 },
{ 42392, 10, -4 },
{ 36897, 10, -4 },
{ 45133, 10, -4 },
{ 5337, 10, -3 },
{ 55918, 10, -4 },
{ 45133, 10, -4 },
{ 36897, 10, -4 },
{ 2866, 10, -3 },
{ 2866, 10, -3 },
{ 68418, 10, -4 },
{ 45133, 10, -4 },
{ 2866, 10, -3 },
{ 36897, 10, -4 },
{ 78164, 10, -4 },
{ 94722, 10, -4 },
{ 56284, 10, -4 },
{ 20496, 10, -4 },
{ 4376, 10, -3 },
{ 36795, 10, -4 },
{ 47254, 10, -4 },
{ 51239, 10, -4 },
{ 59476, 10, -4 },
{ 5549, 10, -3 },
{ 6184, 10, -3 },
{ 54989, 10, -4 },
{ 32912, 10, -4 },
{ 40882, 10, -4 },
{ 52638, 10, -4 },
{ 63215, 10, -4 },
{ 70834, 10, -4 },
{ 50503, 10, -4 },
{ 36897, 10, -4 },
{ 83368, 10, -4 },
{ 75748, 10, -4 },
{ 2, 10, 0 },
{ 9611, 10, -3 },
{ 100765, 10, -4 },
{ 93334, 10, -4 }
},
y {
{ -2572, 10, -4 },
{ -20271, 10, -4 },
{ -27122, 10, -4 },
{ 20922, 10, -4 },
{ -25015, 10, -4 },
{ -12611, 10, -4 },
{ -7855, 10, -4 },
{ -12611, 10, -4 },
{ -7855, 10, -4 },
{ -12611, 10, -4 },
{ -881, 10, -4 },
{ 1655, 10, -4 },
{ -22122, 10, -4 },
{ 1655, 10, -4 },
{ -881, 10, -4 },
{ 6411, 10, -4 },
{ -26877, 10, -4 },
{ -22122, 10, -4 },
{ 6411, 10, -4 },
{ -19932, 10, -4 },
{ 15922, 10, -4 },
{ 15922, 10, -4 },
{ 20677, 10, -4 },
{ -17694, 10, -4 },
{ -22776, 10, -4 },
{ -1584, 10, -3 },
{ -14975, 10, -4 },
{ 5166, 10, -4 },
{ 1787, 10, -4 },
{ -27948, 10, -4 },
{ -21045, 10, -4 },
{ 579, 10, -4 },
{ 7481, 10, -4 },
{ 957, 10, -4 },
{ 5249, 10, -4 },
{ -31626, 10, -4 },
{ -31626, 10, -4 },
{ -26377, 10, -4 },
{ -23303, 10, -4 },
{ -25642, 10, -4 },
{ 19022, 10, -4 },
{ 26877, 10, -4 },
{ -14323, 10, -4 },
{ -11984, 10, -4 },
{ 27122, 10, -4 },
{ -28819, 10, -4 },
{ -21388, 10, -4 },
{ -16734, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
9,
10,
12,
12,
16,
19,
21,
22
},
aid2 {
11,
2,
26,
27,
16,
19,
21,
22,
23,
23
}
}
}
}
}
},
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 { 584, 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 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 3
},
{
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 '00000371E07A38000000000000000000000000000001200000003C60
C1000000160048F10000001E00000800000E7CE198063206830006008802A05200020208002020
000888014E88880F263286B11F877823A5C0119BB807FAFDFFDFA000010000184000D000069000
34A000000000000000'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,4aS,7aR,12bS)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,
6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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 "(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,
6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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,4aS,7aR,12b<
I>S)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,6,7a,13-hexahyd
ro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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,4aS,7aR,12bS)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,
6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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,4aS,7aR,12bS)-3-(2-methoxyethyl)-4a,9-bis(oxidanyl)-2,
4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
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 "(4R,4aS,7aR,12bS)-4a,9-dihydroxy-3-(2-methoxyethyl)-2,4,5,
6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "InChI=1S/C19H23NO5/c1-24-9-8-20-7-6-18-15-11-2-3-12(21)16(
15)25-17(18)13(22)4-5-19(18,23)14(20)10-11/h2-3,14,17,21,23H,4-10H2,1H3/t14-,1
7+,18+,19-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "PBGIBLLOMGURPS-GRGSLBFTSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 1, 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 "345.15762283"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C19H23NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "345.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCN1CCC23C4C(=O)CCC2(C1CC5=C3C(=C(C=C5)O)O4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "COCCN1CC[C@]23[C@@H]4C(=O)CC[C@]2([C@H]1CC5=C3C(=C(C=C5)O)
O4)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 { 792, 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 "345.15762283"
}
},
count {
heavy-atom 25,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}