PC-Compounds ::= {
{
id {
id cid 53301266
},
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,
64,
65,
66,
67,
68
},
element {
o,
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
5,
5,
6,
6,
7,
7,
7,
8,
8,
8,
8,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
15,
15,
15,
16,
16,
16,
17,
18,
20,
20,
20,
21,
21,
21,
22,
22,
23,
23,
24,
25,
25,
26,
26,
27,
29,
29,
30,
31,
31,
31,
32,
32,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
19,
31,
17,
19,
24,
32,
27,
34,
28,
35,
9,
11,
17,
9,
10,
13,
19,
12,
36,
14,
37,
38,
15,
16,
39,
14,
23,
18,
25,
24,
20,
40,
41,
21,
42,
43,
18,
26,
22,
44,
45,
22,
46,
47,
48,
49,
27,
50,
28,
29,
51,
30,
52,
28,
30,
53,
54,
33,
55,
56,
57,
58,
59,
60,
61,
62,
63,
64,
65,
66,
67,
68
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 8,
above 9,
top 13,
bottom 10,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 9,
above 7,
top 8,
bottom 12,
below 36,
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,
64,
65,
66,
67,
68
},
conformers {
{
x {
{ 66078, 10, -4 },
{ 89753, 10, -4 },
{ 75859, 10, -4 },
{ 40521, 10, -4 },
{ 3302, 10, -3 },
{ 26726, 10, -4 },
{ 7328, 10, -3 },
{ 69679, 10, -4 },
{ 66589, 10, -4 },
{ 61621, 10, -4 },
{ 7019, 10, -3 },
{ 56648, 10, -4 },
{ 7946, 10, -3 },
{ 53584, 10, -4 },
{ 76881, 10, -4 },
{ 60408, 10, -4 },
{ 83061, 10, -4 },
{ 86152, 10, -4 },
{ 72769, 10, -4 },
{ 73791, 10, -4 },
{ 57318, 10, -4 },
{ 64009, 10, -4 },
{ 49832, 10, -4 },
{ 43492, 10, -4 },
{ 82526, 10, -4 },
{ 96372, 10, -4 },
{ 39689, 10, -4 },
{ 36498, 10, -4 },
{ 92698, 10, -4 },
{ 99668, 10, -4 },
{ 69168, 10, -4 },
{ 30766, 10, -4 },
{ 62476, 10, -4 },
{ 36139, 10, -4 },
{ 2, 10, 0 },
{ 63121, 10, -4 },
{ 57466, 10, -4 },
{ 65761, 10, -4 },
{ 76254, 10, -4 },
{ 80698, 10, -4 },
{ 82355, 10, -4 },
{ 54269, 10, -4 },
{ 60192, 10, -4 },
{ 7993, 10, -3 },
{ 74007, 10, -4 },
{ 53501, 10, -4 },
{ 51844, 10, -4 },
{ 66332, 10, -4 },
{ 58752, 10, -4 },
{ 51811, 10, -4 },
{ 78324, 10, -4 },
{ 100467, 10, -4 },
{ 94591, 10, -4 },
{ 105737, 10, -4 },
{ 72985, 10, -4 },
{ 74642, 10, -4 },
{ 29401, 10, -4 },
{ 24718, 10, -4 },
{ 3213, 10, -3 },
{ 57869, 10, -4 },
{ 58328, 10, -4 },
{ 67084, 10, -4 },
{ 42029, 10, -4 },
{ 38072, 10, -4 },
{ 30248, 10, -4 },
{ 24588, 10, -4 },
{ 1583, 10, -3 },
{ 15412, 10, -4 }
},
y {
{ -22737, 10, -4 },
{ 165, 10, -2 },
{ -24816, 10, -4 },
{ -17633, 10, -4 },
{ 16853, 10, -4 },
{ -2574, 10, -4 },
{ 11147, 10, -4 },
{ -5795, 10, -4 },
{ 3716, 10, -4 },
{ -11617, 10, -4 },
{ 20658, 10, -4 },
{ 369, 10, -3 },
{ -7874, 10, -4 },
{ -5767, 10, -4 },
{ 28089, 10, -4 },
{ 22737, 10, -4 },
{ 9068, 10, -4 },
{ -443, 10, -4 },
{ -15305, 10, -4 },
{ 376, 10, -2 },
{ 32247, 10, -4 },
{ 39679, 10, -4 },
{ 11485, 10, -4 },
{ -8084, 10, -4 },
{ -17829, 10, -4 },
{ -2451, 10, -4 },
{ 9401, 10, -4 },
{ -449, 10, -4 },
{ -20073, 10, -4 },
{ -12332, 10, -4 },
{ -32247, 10, -4 },
{ -19833, 10, -4 },
{ -39679, 10, -4 },
{ 26354, 10, -4 },
{ 4825, 10, -4 },
{ 11476, 10, -4 },
{ -16218, 10, -4 },
{ -16233, 10, -4 },
{ 19369, 10, -4 },
{ 23204, 10, -4 },
{ 31, 10, -1 },
{ 21874, 10, -4 },
{ 16541, 10, -4 },
{ 38463, 10, -4 },
{ 43796, 10, -4 },
{ 37133, 10, -4 },
{ 29337, 10, -4 },
{ 45427, 10, -4 },
{ 42964, 10, -4 },
{ 17361, 10, -4 },
{ -22388, 10, -4 },
{ 2204, 10, -4 },
{ -25977, 10, -4 },
{ -13598, 10, -4 },
{ -37133, 10, -4 },
{ -29337, 10, -4 },
{ -13785, 10, -4 },
{ -21198, 10, -4 },
{ -25881, 10, -4 },
{ -3553, 10, -3 },
{ -44286, 10, -4 },
{ -43828, 10, -4 },
{ 24421, 10, -4 },
{ 32245, 10, -4 },
{ 28288, 10, -4 },
{ 8996, 10, -4 },
{ 9413, 10, -4 },
{ 655, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
8,
9,
12,
12,
13,
13,
14,
18,
23,
24,
25,
26,
27,
29
},
aid2 {
19,
36,
14,
23,
18,
25,
24,
26,
27,
28,
29,
30,
28,
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 { 783, 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 6
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "2021.05.07"
},
value ival 7
},
{
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 '00000371F07A38000000000000000000000000000001800000003C60
C1000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420
000888010E8CC80D273A84B51B86312A67C6158AA987B8FFFFDFA0000108001840004000021000
308001200009000000'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 "ethyl
(6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]iso
quinoline-11a-carboxylate"
},
{
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 "(6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxo-6a,11-dihy
droindeno[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester"
},
{
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 "ethyl
(6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxo-6
a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxylate"
},
{
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 "ethyl
(6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxo-6a,11-dihydroindeno[1,2-c]iso
quinoline-11a-carboxylate"
},
{
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 "ethyl
(6aR,11aS)-6-cyclohexyl-8,9,10-trimethoxy-5-oxidanylidene-6a,11-dihydroindeno
[1,2-c]isoquinoline-11a-carboxylate"
},
{
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 "(6aR,11aS)-6-cyclohexyl-5-keto-8,9,10-trimethoxy-6a,11-dih
ydroinden[1,2-c]isoquinoline-11a-carboxylic acid ethyl ester"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C28H33NO6/c1-5-35-27(31)28-16-20-19(15-22(32-2)24
(34-4)23(20)33-3)25(28)29(17-11-7-6-8-12-17)26(30)18-13-9-10-14-21(18)28/h9-10
,13-15,17,25H,5-8,11-12,16H2,1-4H3/t25-,28+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "MVMHJLQYKDYXKF-NAKRPHOHSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 45, 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 "479.23078777"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C28H33NO6"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "479.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)C12CC3=C(C(=C(C=C3C1N(C(=O)C4=CC=CC=C24)C5CCCCC5)O
C)OC)OC"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCOC(=O)[C@]12CC3=C(C(=C(C=C3[C@H]1N(C(=O)C4=CC=CC=C24)C5C
CCCC5)OC)OC)OC"
},
{
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 { 743, 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 "479.23078777"
}
},
count {
heavy-atom 35,
atom-chiral 2,
atom-chiral-def 2,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}