PC-Compounds ::= {
{
id {
id cid 53301270
},
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
},
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,
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,
10,
10,
11,
13,
13,
15,
15,
16,
16,
17,
17,
18,
18,
18,
19,
19,
20,
20,
21,
22,
22,
24,
24,
24,
25,
25,
25,
26,
26,
26
},
aid2 {
12,
24,
12,
14,
23,
26,
7,
14,
18,
7,
8,
10,
12,
9,
27,
11,
28,
29,
11,
15,
13,
17,
16,
14,
19,
20,
30,
21,
31,
22,
32,
33,
34,
35,
23,
36,
21,
37,
38,
23,
39,
25,
40,
41,
42,
43,
44,
45,
46,
47
},
order {
single,
single,
double,
double,
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,
double,
single,
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 10,
bottom 8,
below 12,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 7,
above 5,
top 6,
bottom 9,
below 27,
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
},
conformers {
{
x {
{ 4958, 10, -3 },
{ 59361, 10, -4 },
{ 73255, 10, -4 },
{ 92959, 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 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 66028, 10, -4 },
{ 53692, 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 },
{ 40968, 10, -4 },
{ 49263, 10, -4 },
{ 35313, 10, -4 },
{ 25152, 10, -4 },
{ 61826, 10, -4 },
{ 59588, 10, -4 },
{ 51776, 10, -4 },
{ 47795, 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 {
{ -13226, 10, -4 },
{ -15305, 10, -4 },
{ 2601, 10, -3 },
{ -4863, 10, -4 },
{ 20658, 10, -4 },
{ 3716, 10, -4 },
{ 13226, 10, -4 },
{ -2106, 10, -4 },
{ 132, 10, -2 },
{ 1637, 10, -4 },
{ 3744, 10, -4 },
{ -5795, 10, -4 },
{ 9068, 10, -4 },
{ 18579, 10, -4 },
{ 20995, 10, -4 },
{ 1426, 10, -4 },
{ -8318, 10, -4 },
{ 30168, 10, -4 },
{ 706, 10, -3 },
{ 18912, 10, -4 },
{ 9061, 10, -4 },
{ -10562, 10, -4 },
{ -2822, 10, -4 },
{ -22737, 10, -4 },
{ -30168, 10, -4 },
{ -14362, 10, -4 },
{ 20987, 10, -4 },
{ -6708, 10, -4 },
{ -6722, 10, -4 },
{ 26871, 10, -4 },
{ -4494, 10, -4 },
{ -12878, 10, -4 },
{ 32084, 10, -4 },
{ 36065, 10, -4 },
{ 28252, 10, -4 },
{ 11715, 10, -4 },
{ 23532, 10, -4 },
{ 7744, 10, -4 },
{ -16466, 10, -4 },
{ -27622, 10, -4 },
{ -19826, 10, -4 },
{ -2602, 10, -3 },
{ -34776, 10, -4 },
{ -34317, 10, -4 },
{ -163, 10, -2 },
{ -20251, 10, -4 },
{ -12423, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
6,
7,
9,
9,
10,
10,
11,
13,
15,
16,
17,
19,
20,
22
},
aid2 {
12,
27,
11,
15,
13,
17,
16,
19,
20,
21,
22,
23,
21,
23
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.06.29"
},
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 { 578, 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 4
},
{
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
80000000000078B14000001E00000000000E2CE19806320E83000400880221D218008208002420
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)-3-methoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11
a-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)-3-methoxy-6-methyl-5-oxo-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)-3-methoxy-6-methyl-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)-3-methoxy-6-methyl-5-oxo-6a,11-dihydroindeno[1,2-c]isoquinoline-11
a-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)-3-methoxy-6-methyl-5-oxidanylidene-6a,11-dihydroindeno[1,2-c]isoqu
inoline-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)-5-keto-3-methoxy-6-methyl-6a,11-dihydroinden[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/C21H21NO4/c1-4-26-20(24)21-12-13-7-5-6-8-15(13)18
(21)22(2)19(23)16-11-14(25-3)9-10-17(16)21/h5-11,18H,4,12H2,1-3H3/t18-,21+/m1/
s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "OTKVZKGXPXGZGA-NQIIRXRSSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
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 "351.14705815"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C21H21NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "351.4"
},
{
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)C"
},
{
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)C"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.8.18",
software "Cactvs",
source "Xemistry GmbH",
release "2021.05.07"
},
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 "351.14705815"
}
},
count {
heavy-atom 26,
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
}
}
}