PC-Compounds ::= {
{
id {
id cid 5487084
},
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
},
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,
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,
10,
11,
11,
12,
12,
12,
13,
13,
15,
15,
15,
16,
16,
17,
18,
18,
18,
19,
19,
19,
20,
21,
21,
22,
23,
23,
23,
24,
24,
25,
26,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
9,
20,
7,
45,
14,
25,
55,
8,
16,
23,
7,
9,
12,
13,
8,
11,
15,
31,
14,
32,
11,
14,
18,
19,
33,
34,
16,
35,
36,
17,
20,
17,
37,
38,
39,
40,
24,
21,
41,
42,
22,
43,
44,
25,
22,
27,
28,
46,
47,
48,
26,
49,
26,
50,
29,
51,
30,
52,
30,
53,
54
},
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 9,
bottom 12,
below 13,
parity any,
type tetrahedral
},
tetrahedral {
center 7,
above 2,
top 6,
bottom 8,
below 11,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 5,
top 15,
bottom 7,
below 31,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 1,
top 14,
bottom 6,
below 32,
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
},
conformers {
{
x {
{ 47095, 10, -4 },
{ 79191, 10, -4 },
{ 63588, 10, -4 },
{ 25381, 10, -4 },
{ 65124, 10, -4 },
{ 60682, 10, -4 },
{ 69343, 10, -4 },
{ 69343, 10, -4 },
{ 57031, 10, -4 },
{ 74155, 10, -4 },
{ 76256, 10, -4 },
{ 58652, 10, -4 },
{ 52022, 10, -4 },
{ 64953, 10, -4 },
{ 60682, 10, -4 },
{ 57815, 10, -4 },
{ 52022, 10, -4 },
{ 83892, 10, -4 },
{ 73311, 10, -4 },
{ 43083, 10, -4 },
{ 89067, 10, -4 },
{ 82527, 10, -4 },
{ 67203, 10, -4 },
{ 43083, 10, -4 },
{ 34022, 10, -4 },
{ 34022, 10, -4 },
{ 99326, 10, -4 },
{ 85794, 10, -4 },
{ 102821, 10, -4 },
{ 96009, 10, -4 },
{ 73593, 10, -4 },
{ 5446, 10, -3 },
{ 81949, 10, -4 },
{ 79753, 10, -4 },
{ 52704, 10, -4 },
{ 64568, 10, -4 },
{ 64668, 10, -4 },
{ 56697, 10, -4 },
{ 55899, 10, -4 },
{ 51751, 10, -4 },
{ 89504, 10, -4 },
{ 81857, 10, -4 },
{ 67222, 10, -4 },
{ 71515, 10, -4 },
{ 81311, 10, -4 },
{ 73267, 10, -4 },
{ 68492, 10, -4 },
{ 61138, 10, -4 },
{ 43154, 10, -4 },
{ 28665, 10, -4 },
{ 103326, 10, -4 },
{ 81686, 10, -4 },
{ 108915, 10, -4 },
{ 98022, 10, -4 },
{ 2, 10, 0 }
},
y {
{ -3096, 10, -4 },
{ 13079, 10, -4 },
{ -18635, 10, -4 },
{ 6101, 10, -4 },
{ 21252, 10, -4 },
{ 6343, 10, -4 },
{ 11343, 10, -4 },
{ 21343, 10, -4 },
{ -29, 10, -2 },
{ -5259, 10, -4 },
{ 4348, 10, -4 },
{ 10042, 10, -4 },
{ 11343, 10, -4 },
{ -8729, 10, -4 },
{ 26343, 10, -4 },
{ 17998, 10, -4 },
{ 21343, 10, -4 },
{ -2982, 10, -4 },
{ -15224, 10, -4 },
{ 5996, 10, -4 },
{ -1154, 10, -3 },
{ -19105, 10, -4 },
{ 31034, 10, -4 },
{ 26689, 10, -4 },
{ 11135, 10, -4 },
{ 21551, 10, -4 },
{ -1334, 10, -3 },
{ -28996, 10, -4 },
{ -23153, 10, -4 },
{ -31034, 10, -4 },
{ 28704, 10, -4 },
{ -11002, 10, -4 },
{ 1892, 10, -4 },
{ 9468, 10, -4 },
{ 11794, 10, -4 },
{ 11894, 10, -4 },
{ 31092, 10, -4 },
{ 31092, 10, -4 },
{ 23895, 10, -4 },
{ 16709, 10, -4 },
{ -346, 10, -4 },
{ 2874, 10, -4 },
{ -14058, 10, -4 },
{ -21158, 10, -4 },
{ 18905, 10, -4 },
{ 29744, 10, -4 },
{ 37098, 10, -4 },
{ 32322, 10, -4 },
{ 32889, 10, -4 },
{ 24672, 10, -4 },
{ -8603, 10, -4 },
{ -33639, 10, -4 },
{ -24296, 10, -4 },
{ -36898, 10, -4 },
{ 9181, 10, -4 }
},
style {
annotation {
wavy,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
8,
9,
13,
13,
17,
20,
21,
21,
22,
24,
25,
27,
28,
29
},
aid2 {
12,
2,
31,
32,
17,
20,
24,
25,
22,
27,
28,
26,
26,
29,
30,
30
}
}
}
}
}
},
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 { 771, 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 5
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
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 '00000371E07A38000000000000000000000000000001A20000003C60
C1820000160068F14000001E00000800000E7CE198063206830006008802A05200020208002020
000888014E88880F263286B11F867823A5C0119BB807FAFDFFDFA000010000184000D000069000
34A001000008000000'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 "(4S,4aS,7aR)-4a,9-dihydroxy-3-methyl-spiro[1,2,4,5,7a,13-h
exahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-indane]-7-one"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.7.0",
software "Lexichem TK",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "(4S,4aS,7aR)-4a,9-dihydroxy-3-methyl-7-spiro[1,2,4,5,7a,13
-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-1,3-dihydroindene]one"
},
{
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 "(4S,4aS,7aR)-4a,
9-dihydroxy-3-methylspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro
[3,2-e]isoquinoline-6,2'-1,3-dihydroindene]-7-one"
},
{
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 "(4S,4aS,7aR)-4a,9-dihydroxy-3-methylspiro[1,2,4,5,7a,13-he
xahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-1,3-dihydroindene]-7-one"
},
{
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 "(4S,4aS,7aR)-3-methyl-4a,9-bis(oxidanyl)spiro[1,2,4,5,7a,1
3-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2
'-1,3-dihydroindene]-7-one"
},
{
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 "(4S,4aS,7aR)-4a,9-dihydroxy-3-methyl-spiro[1,2,4,5,7a,13-h
exahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,2'-indane]-7-one"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C25H25NO4/c1-26-9-8-24-19-14-6-7-17(27)20(19)30-2
2(24)21(28)23(13-25(24,29)18(26)10-14)11-15-4-2-3-5-16(15)12-23/h2-7,18,22,27,
29H,8-13H2,1H3/t18-,22-,24?,25+/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "YJWDKWRVFJZBCJ-UOMUIJFFSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 27, 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 "403.17835828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C25H25NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "403.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC23C4C(=O)C5(CC6=CC=CC=C6C5)CC2(C1CC7=C3C(=C(C=C7)O)O
4)O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CN1CCC23[C@@H]4C(=O)C5(CC6=CC=CC=C6C5)C[C@]2([C@@H]1CC7=C3
C(=C(C=C7)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 "2021.05.07"
},
value fval { 7, 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 "403.17835828"
}
},
count {
heavy-atom 30,
atom-chiral 4,
atom-chiral-def 3,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}