PC-Compounds ::= {
{
id {
id cid 53301275
},
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
},
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,
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,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
15,
16,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
23,
24,
24,
25,
25,
26,
27,
27,
29,
29,
29,
30,
30,
30,
31,
31,
31
},
aid2 {
17,
29,
15,
17,
28,
31,
7,
8,
15,
7,
9,
11,
17,
10,
32,
13,
14,
33,
12,
34,
35,
12,
21,
16,
22,
23,
18,
36,
37,
19,
38,
39,
16,
24,
20,
40,
41,
20,
42,
43,
44,
45,
25,
46,
27,
47,
26,
48,
28,
49,
26,
50,
51,
28,
52,
30,
53,
54,
55,
56,
57,
58,
59,
60
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 6,
above 7,
top 11,
bottom 9,
below 17,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 6,
bottom 10,
below 32,
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
},
conformers {
{
x {
{ 4958, 10, -3 },
{ 73255, 10, -4 },
{ 59361, 10, -4 },
{ 92959, 10, -4 },
{ 56782, 10, -4 },
{ 53181, 10, -4 },
{ 50091, 10, -4 },
{ 53692, 10, -4 },
{ 45124, 10, -4 },
{ 4015, 10, -3 },
{ 62962, 10, -4 },
{ 37086, 10, -4 },
{ 60383, 10, -4 },
{ 4391, 10, -3 },
{ 66564, 10, -4 },
{ 69654, 10, -4 },
{ 56271, 10, -4 },
{ 57293, 10, -4 },
{ 4082, 10, -3 },
{ 47512, 10, -4 },
{ 33334, 10, -4 },
{ 66028, 10, -4 },
{ 26994, 10, -4 },
{ 79875, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 762, 10, -2 },
{ 8317, 10, -3 },
{ 5267, 10, -3 },
{ 45979, 10, -4 },
{ 96086, 10, -4 },
{ 46623, 10, -4 },
{ 59756, 10, -4 },
{ 40968, 10, -4 },
{ 49263, 10, -4 },
{ 642, 10, -2 },
{ 65858, 10, -4 },
{ 37771, 10, -4 },
{ 43694, 10, -4 },
{ 63433, 10, -4 },
{ 57509, 10, -4 },
{ 37003, 10, -4 },
{ 35346, 10, -4 },
{ 49834, 10, -4 },
{ 42254, 10, -4 },
{ 35313, 10, -4 },
{ 61826, 10, -4 },
{ 25152, 10, -4 },
{ 8397, 10, -3 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 78093, 10, -4 },
{ 56487, 10, -4 },
{ 58144, 10, -4 },
{ 41371, 10, -4 },
{ 4183, 10, -3 },
{ 50586, 10, -4 },
{ 90197, 10, -4 },
{ 98024, 10, -4 },
{ 101975, 10, -4 }
},
y {
{ -22737, 10, -4 },
{ 165, 10, -2 },
{ -24816, 10, -4 },
{ -14374, 10, -4 },
{ 11147, 10, -4 },
{ -5795, 10, -4 },
{ 3716, 10, -4 },
{ 20658, 10, -4 },
{ -11617, 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 },
{ -17829, 10, -4 },
{ -8084, 10, -4 },
{ -2451, 10, -4 },
{ 9401, 10, -4 },
{ -449, 10, -4 },
{ -20073, 10, -4 },
{ -12332, 10, -4 },
{ -32247, 10, -4 },
{ -39679, 10, -4 },
{ -23872, 10, -4 },
{ 11476, 10, -4 },
{ 19369, 10, -4 },
{ -16218, 10, -4 },
{ -16233, 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 },
{ -14004, 10, -4 },
{ 2204, 10, -4 },
{ 14021, 10, -4 },
{ -1767, 10, -4 },
{ -25977, 10, -4 },
{ -37133, 10, -4 },
{ -29337, 10, -4 },
{ -3553, 10, -3 },
{ -44286, 10, -4 },
{ -43828, 10, -4 },
{ -25811, 10, -4 },
{ -29761, 10, -4 },
{ -21934, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
10,
10,
11,
11,
12,
16,
21,
22,
23,
24,
25,
27
},
aid2 {
17,
32,
12,
21,
16,
22,
23,
24,
25,
27,
26,
28,
26,
28
}
}
}
}
}
},
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 { 689, 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 4
},
{
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 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 "2021.05.07"
},
value binary '00000371E07A38000000000000000000000000000001800000003C60
C1000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420
000888010E0CC80C263A84B51B86312866C61188A987BADFF29FA0000100001000004000020000
200001200009000000'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-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinolin
e-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-3-methoxy-5-oxo-6a,11-dihydroinden
o[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-3-methoxy-5-oxo-6a
,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-3-methoxy-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinolin
e-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-3-methoxy-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]i
soquinoline-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-3-methoxy-6a,11-dihydroinde
n[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/C26H29NO4/c1-3-31-25(29)26-16-17-9-7-8-12-20(17)2
3(26)27(18-10-5-4-6-11-18)24(28)21-15-19(30-2)13-14-22(21)26/h7-9,12-15,18,23H
,3-6,10-11,16H2,1-2H3/t23-,26+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "GBMMLRTZTUHUIF-BVAGGSTKSA-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 "419.20965841"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H29NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "419.5"
},
{
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=CC=CC=C3C1N(C(=O)C4=C2C=CC(=C4)OC)C5CCCCC5"
},
{
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=CC=CC=C3[C@H]1N(C(=O)C4=C2C=CC(=C4)OC)C5
CCCCC5"
},
{
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 { 558, 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 "419.20965841"
}
},
count {
heavy-atom 31,
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
}
}
}