PC-Compounds ::= {
{
id {
id cid 11049533
},
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,
57,
58,
59,
60,
61,
62,
63
},
element {
o,
o,
o,
o,
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,
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,
h,
h,
h,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
4,
5,
5,
5,
6,
6,
6,
6,
7,
7,
8,
8,
9,
9,
10,
10,
10,
11,
11,
12,
12,
12,
13,
13,
13,
14,
14,
15,
16,
16,
16,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
23,
23,
23,
24,
25,
25,
25,
26,
26,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32
},
aid2 {
8,
18,
7,
23,
17,
22,
58,
9,
14,
20,
7,
8,
10,
11,
9,
12,
17,
19,
13,
33,
14,
34,
35,
15,
18,
16,
36,
37,
15,
38,
39,
40,
41,
21,
17,
42,
43,
22,
44,
45,
46,
25,
47,
48,
24,
49,
24,
26,
50,
51,
52,
27,
53,
54,
55,
56,
57,
28,
29,
30,
59,
31,
60,
32,
61,
32,
62,
63
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 8,
bottom 10,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 6,
bottom 9,
below 12,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 1,
top 17,
bottom 6,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 5,
top 7,
bottom 13,
below 33,
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,
41,
42,
43,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 23259, 10, -4 },
{ 52506, 10, -4 },
{ 20945, 10, -4 },
{ 20945, 10, -4 },
{ 62552, 10, -4 },
{ 37842, 10, -4 },
{ 46078, 10, -4 },
{ 29605, 10, -4 },
{ 54315, 10, -4 },
{ 43337, 10, -4 },
{ 37842, 10, -4 },
{ 46078, 10, -4 },
{ 54315, 10, -4 },
{ 56864, 10, -4 },
{ 46078, 10, -4 },
{ 37842, 10, -4 },
{ 29605, 10, -4 },
{ 29605, 10, -4 },
{ 2, 10, 0 },
{ 69363, 10, -4 },
{ 46078, 10, -4 },
{ 29605, 10, -4 },
{ 49086, 10, -4 },
{ 37842, 10, -4 },
{ 7911, 10, -3 },
{ 55514, 10, -4 },
{ 85921, 10, -4 },
{ 95667, 10, -4 },
{ 82987, 10, -4 },
{ 102479, 10, -4 },
{ 89798, 10, -4 },
{ 99545, 10, -4 },
{ 57229, 10, -4 },
{ 44705, 10, -4 },
{ 3774, 10, -3 },
{ 48199, 10, -4 },
{ 52184, 10, -4 },
{ 60421, 10, -4 },
{ 56436, 10, -4 },
{ 62785, 10, -4 },
{ 55934, 10, -4 },
{ 33857, 10, -4 },
{ 41827, 10, -4 },
{ 18275, 10, -4 },
{ 14045, 10, -4 },
{ 21725, 10, -4 },
{ 6416, 10, -3 },
{ 71779, 10, -4 },
{ 51448, 10, -4 },
{ 43717, 10, -4 },
{ 45101, 10, -4 },
{ 37842, 10, -4 },
{ 84313, 10, -4 },
{ 76693, 10, -4 },
{ 50765, 10, -4 },
{ 59499, 10, -4 },
{ 60264, 10, -4 },
{ 20945, 10, -4 },
{ 97487, 10, -4 },
{ 76944, 10, -4 },
{ 108522, 10, -4 },
{ 87979, 10, -4 },
{ 103768, 10, -4 }
},
y {
{ 4815, 10, -4 },
{ -12884, 10, -4 },
{ -19734, 10, -4 },
{ 28309, 10, -4 },
{ -5224, 10, -4 },
{ -468, 10, -4 },
{ -5224, 10, -4 },
{ -5224, 10, -4 },
{ -468, 10, -4 },
{ 6506, 10, -4 },
{ 9042, 10, -4 },
{ -14734, 10, -4 },
{ 9042, 10, -4 },
{ 6506, 10, -4 },
{ 13798, 10, -4 },
{ -1949, 10, -3 },
{ -14734, 10, -4 },
{ 13798, 10, -4 },
{ -8005, 10, -4 },
{ -12545, 10, -4 },
{ 23309, 10, -4 },
{ 23309, 10, -4 },
{ -22281, 10, -4 },
{ 28064, 10, -4 },
{ -10306, 10, -4 },
{ -29942, 10, -4 },
{ -17628, 10, -4 },
{ -15389, 10, -4 },
{ -27187, 10, -4 },
{ -2271, 10, -3 },
{ -34509, 10, -4 },
{ -3227, 10, -3 },
{ -8453, 10, -4 },
{ 12554, 10, -4 },
{ 9174, 10, -4 },
{ -2056, 10, -3 },
{ -13658, 10, -4 },
{ 7966, 10, -4 },
{ 14868, 10, -4 },
{ 8344, 10, -4 },
{ 12636, 10, -4 },
{ -24239, 10, -4 },
{ -24239, 10, -4 },
{ -205, 10, -3 },
{ -973, 10, -3 },
{ -13961, 10, -4 },
{ -15916, 10, -4 },
{ -18255, 10, -4 },
{ 26409, 10, -4 },
{ -19181, 10, -4 },
{ -2703, 10, -3 },
{ 34264, 10, -4 },
{ -6936, 10, -4 },
{ -4597, 10, -4 },
{ -33927, 10, -4 },
{ -34691, 10, -4 },
{ -25956, 10, -4 },
{ 34509, 10, -4 },
{ -9462, 10, -4 },
{ -28575, 10, -4 },
{ -21323, 10, -4 },
{ -40436, 10, -4 },
{ -36809, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
11,
11,
15,
18,
21,
22,
27,
27,
28,
29,
30,
31
},
aid2 {
10,
2,
19,
33,
15,
18,
21,
22,
24,
24,
28,
29,
30,
31,
32,
32
}
}
}
}
}
},
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 { 752, 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 5
},
{
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 1
},
{
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 5
},
{
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
C1820000160048F14000001E00000800000E6CE198063206830006008802A05200020208002020
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,12bR)-4a-ethoxy-9-hydroxy-7a-methyl-3-(2-pheny
lethyl)-1,2,4,5,6,13-hexahydro-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,12bR)-4a-ethoxy-9-hydroxy-7a-methyl-3-(2-pheny
lethyl)-1,2,4,5,6,13-hexahydro-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>R)-4a-ethoxy-9-hydroxy-7a-methyl-3-(2-phenylethyl)-1,2,4,5
,6,13-hexahydro-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,12bR)-4a-ethoxy-9-hydroxy-7a-methyl-3-(2-pheny
lethyl)-1,2,4,5,6,13-hexahydro-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,12bR)-4a-ethoxy-7a-methyl-9-oxidanyl-3-(2-phen
ylethyl)-1,2,4,5,6,13-hexahydro-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,12bR)-4a-ethoxy-9-hydroxy-7a-methyl-3-phenethy
l-1,2,4,5,6,13-hexahydro-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/C27H31NO4/c1-3-31-27-13-11-22(30)25(2)26(27)14-16
-28(15-12-18-7-5-4-6-8-18)21(27)17-19-9-10-20(29)24(32-25)23(19)26/h4-10,21,29
H,3,11-17H2,1-2H3/t21-,25+,26+,27-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.10.14"
},
value sval "YNNFSTLAUJEYHI-NVSKSXHLSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.10.14"
},
value fval { 38, 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 "433.22530847"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "C27H31NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "433.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCOC12CCC(=O)C3(C14CCN(C2CC5=C4C(=C(C=C5)O)O3)CCC6=CC=CC=C
6)C"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.10.14"
},
value sval "CCO[C@@]12CCC(=O)[C@]3([C@@]14CCN([C@@H]2CC5=C4C(=C(C=C5)O
)O3)CCC6=CC=CC=C6)C"
},
{
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 { 59, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.2",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.10.14"
},
value sval "433.22530847"
}
},
count {
heavy-atom 32,
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
}
}
}