PC-Compounds ::= {
{
id {
id cid 44142206
},
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
},
element {
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
}
},
bonds {
aid1 {
1,
1,
2,
3,
4,
4,
4,
5,
5,
5,
5,
6,
6,
7,
7,
7,
8,
8,
9,
9,
10,
12,
12,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
21,
21,
22,
22,
23,
24,
24,
24,
25,
25,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30
},
aid2 {
11,
24,
11,
13,
6,
13,
14,
6,
7,
9,
11,
8,
31,
10,
32,
33,
10,
15,
12,
17,
16,
13,
18,
21,
34,
35,
19,
36,
20,
37,
22,
38,
23,
39,
20,
40,
41,
25,
26,
23,
42,
43,
27,
44,
45,
28,
46,
29,
47,
48,
49,
50,
30,
51,
30,
52,
53
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 5,
above 6,
top 9,
bottom 7,
below 11,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 6,
above 4,
top 5,
bottom 8,
below 31,
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
},
conformers {
{
x {
{ 4958, 10, -3 },
{ 59361, 10, -4 },
{ 73255, 10, -4 },
{ 56782, 10, -4 },
{ 53181, 10, -4 },
{ 50091, 10, -4 },
{ 45124, 10, -4 },
{ 4015, 10, -3 },
{ 62962, 10, -4 },
{ 37086, 10, -4 },
{ 56271, 10, -4 },
{ 69654, 10, -4 },
{ 66564, 10, -4 },
{ 53692, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 66028, 10, -4 },
{ 79875, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 60383, 10, -4 },
{ 762, 10, -2 },
{ 8317, 10, -3 },
{ 5267, 10, -3 },
{ 70165, 10, -4 },
{ 57293, 10, -4 },
{ 45979, 10, -4 },
{ 76856, 10, -4 },
{ 63984, 10, -4 },
{ 73766, 10, -4 },
{ 46623, 10, -4 },
{ 40968, 10, -4 },
{ 49263, 10, -4 },
{ 49875, 10, -4 },
{ 48218, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 61826, 10, -4 },
{ 8397, 10, -3 },
{ 19056, 10, -4 },
{ 13942, 10, -4 },
{ 78093, 10, -4 },
{ 89239, 10, -4 },
{ 56487, 10, -4 },
{ 58144, 10, -4 },
{ 72081, 10, -4 },
{ 51228, 10, -4 },
{ 41371, 10, -4 },
{ 4183, 10, -3 },
{ 50586, 10, -4 },
{ 8292, 10, -3 },
{ 62068, 10, -4 },
{ 77914, 10, -4 }
},
y {
{ -25413, 10, -4 },
{ -27492, 10, -4 },
{ 13823, 10, -4 },
{ 8471, 10, -4 },
{ -8471, 10, -4 },
{ 104, 10, -3 },
{ -14293, 10, -4 },
{ 1014, 10, -4 },
{ -1055, 10, -3 },
{ -8443, 10, -4 },
{ -17982, 10, -4 },
{ -3119, 10, -4 },
{ 6392, 10, -4 },
{ 17982, 10, -4 },
{ 8809, 10, -4 },
{ -10761, 10, -4 },
{ -20505, 10, -4 },
{ -5127, 10, -4 },
{ 6725, 10, -4 },
{ -3125, 10, -4 },
{ 25413, 10, -4 },
{ -22749, 10, -4 },
{ -15008, 10, -4 },
{ -34924, 10, -4 },
{ 23334, 10, -4 },
{ 34924, 10, -4 },
{ -42355, 10, -4 },
{ 30765, 10, -4 },
{ 42355, 10, -4 },
{ 40276, 10, -4 },
{ 88, 10, -2 },
{ -18895, 10, -4 },
{ -18909, 10, -4 },
{ 22867, 10, -4 },
{ 15071, 10, -4 },
{ 14684, 10, -4 },
{ -1668, 10, -3 },
{ -25064, 10, -4 },
{ -472, 10, -4 },
{ 11345, 10, -4 },
{ -4443, 10, -4 },
{ -28653, 10, -4 },
{ -16274, 10, -4 },
{ -39809, 10, -4 },
{ -32013, 10, -4 },
{ 17437, 10, -4 },
{ 36213, 10, -4 },
{ -38206, 10, -4 },
{ -46962, 10, -4 },
{ -46504, 10, -4 },
{ 29476, 10, -4 },
{ 48252, 10, -4 },
{ 44883, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
5,
6,
8,
8,
9,
9,
10,
12,
15,
16,
17,
18,
19,
21,
21,
22,
25,
26,
28,
29
},
aid2 {
11,
31,
10,
15,
12,
17,
16,
18,
19,
20,
22,
23,
20,
25,
26,
23,
28,
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 { 657, 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 3
},
{
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 '00000371E07A30000000000000000000000000000001800000003C60
C1000000000078B15000001E00000000000E28E19806320883000400880221D218008200002400
000888010804C808203A80951186210866C60188898798DFF29F80000000001000000000000000
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-benzyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxyl
ate"
},
{
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)-5-oxo-6-(phenylmethyl)-6a,11-dihydroindeno[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-benzyl-5-oxo-6a,11-dihydroind
eno[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-benzyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11a-carboxyl
ate"
},
{
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)-5-oxidanylidene-6-(phenylmethyl)-6a,11-dihydroindeno[1,2-c]isoquin
oline-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-benzyl-5-keto-6a,11-dihydroinden[1,2-c]isoqui
noline-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/C26H23NO3/c1-2-30-25(29)26-16-19-12-6-7-13-20(19)
23(26)27(17-18-10-4-3-5-11-18)24(28)21-14-8-9-15-22(21)26/h3-15,23H,2,16-17H2,
1H3/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 "AVDAOHSYEQZMCM-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 { 42, 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 "397.16779360"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H23NO3"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "397.5"
},
{
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=CC=CC=C24)CC5=CC=CC=C5"
},
{
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=CC=CC=C24)CC5=CC
=CC=C5"
},
{
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 { 466, 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 "397.16779360"
}
},
count {
heavy-atom 30,
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
}
}
}