PC-Compounds ::= {
{
id {
id cid 53301255
},
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
},
element {
o,
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,
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,
8,
8,
8,
9,
9,
9,
9,
10,
10,
11,
11,
11,
12,
12,
13,
13,
14,
16,
16,
18,
18,
19,
19,
19,
20,
20,
21,
21,
22,
22,
23,
24,
25,
25,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
15,
28,
15,
17,
23,
30,
26,
31,
27,
32,
27,
10,
17,
19,
10,
11,
13,
15,
12,
33,
14,
34,
35,
14,
18,
16,
21,
20,
17,
22,
24,
36,
27,
37,
38,
23,
39,
25,
40,
26,
41,
24,
42,
26,
43,
29,
44,
45,
46,
47,
48,
49,
50,
51,
52,
53,
54,
55,
56,
57
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 9,
above 10,
top 13,
bottom 11,
below 15,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 10,
above 8,
top 9,
bottom 12,
below 33,
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
},
conformers {
{
x {
{ 66078, 10, -4 },
{ 75859, 10, -4 },
{ 89753, 10, -4 },
{ 26726, 10, -4 },
{ 109457, 10, -4 },
{ 73791, 10, -4 },
{ 86662, 10, -4 },
{ 7328, 10, -3 },
{ 69679, 10, -4 },
{ 66589, 10, -4 },
{ 61621, 10, -4 },
{ 56648, 10, -4 },
{ 7946, 10, -3 },
{ 53584, 10, -4 },
{ 72769, 10, -4 },
{ 86152, 10, -4 },
{ 83061, 10, -4 },
{ 49832, 10, -4 },
{ 7019, 10, -3 },
{ 43492, 10, -4 },
{ 82526, 10, -4 },
{ 96372, 10, -4 },
{ 36498, 10, -4 },
{ 39689, 10, -4 },
{ 92698, 10, -4 },
{ 99668, 10, -4 },
{ 76881, 10, -4 },
{ 69168, 10, -4 },
{ 62476, 10, -4 },
{ 2, 10, 0 },
{ 112584, 10, -4 },
{ 80482, 10, -4 },
{ 63121, 10, -4 },
{ 57466, 10, -4 },
{ 65761, 10, -4 },
{ 51811, 10, -4 },
{ 66373, 10, -4 },
{ 64716, 10, -4 },
{ 4165, 10, -3 },
{ 78324, 10, -4 },
{ 100467, 10, -4 },
{ 35554, 10, -4 },
{ 94591, 10, -4 },
{ 72985, 10, -4 },
{ 74642, 10, -4 },
{ 57869, 10, -4 },
{ 58328, 10, -4 },
{ 67084, 10, -4 },
{ 24588, 10, -4 },
{ 1583, 10, -3 },
{ 15412, 10, -4 },
{ 106695, 10, -4 },
{ 114522, 10, -4 },
{ 118473, 10, -4 },
{ 8509, 10, -3 },
{ 84631, 10, -4 },
{ 75875, 10, -4 }
},
y {
{ -25413, 10, -4 },
{ -27492, 10, -4 },
{ 13823, 10, -4 },
{ -5251, 10, -4 },
{ -1705, 10, -3 },
{ 34924, 10, -4 },
{ 23334, 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 },
{ 8809, 10, -4 },
{ 17982, 10, -4 },
{ -10761, 10, -4 },
{ -20505, 10, -4 },
{ -5127, 10, -4 },
{ -3125, 10, -4 },
{ 6725, 10, -4 },
{ -22749, 10, -4 },
{ -15008, 10, -4 },
{ 25413, 10, -4 },
{ -34924, 10, -4 },
{ -42355, 10, -4 },
{ 2149, 10, -4 },
{ -26548, 10, -4 },
{ 42355, 10, -4 },
{ 88, 10, -2 },
{ -18895, 10, -4 },
{ -18909, 10, -4 },
{ 14684, 10, -4 },
{ 22867, 10, -4 },
{ 15071, 10, -4 },
{ -1668, 10, -3 },
{ -25064, 10, -4 },
{ -472, 10, -4 },
{ 11345, 10, -4 },
{ -28653, 10, -4 },
{ -39809, 10, -4 },
{ -32013, 10, -4 },
{ -38206, 10, -4 },
{ -46962, 10, -4 },
{ -46504, 10, -4 },
{ 632, 10, -3 },
{ 6737, 10, -4 },
{ -2021, 10, -4 },
{ -28487, 10, -4 },
{ -32438, 10, -4 },
{ -2461, 10, -3 },
{ 38206, 10, -4 },
{ 46962, 10, -4 },
{ 46504, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
9,
10,
12,
12,
13,
13,
14,
16,
18,
20,
21,
22,
23,
25
},
aid2 {
15,
33,
14,
18,
16,
21,
20,
22,
24,
23,
25,
26,
24,
26
}
}
}
}
}
},
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 { 742, 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 7
},
{
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 8
},
{
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
000888018E0CC80E263A84B53B87312866C61198A987BADFF39FA0000100001000004000020000
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)-3,9-dimethoxy-6-(2-methoxy-2-oxo-ethyl)-5-oxo-6a,11-dihydroindeno[
1,2-c]isoquinoline-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)-3,9-dimethoxy-6-(2-methoxy-2-oxoethyl)-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)-3,9-dimethoxy-6-(2-methoxy-2-oxoethyl)
-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)-3,9-dimethoxy-6-(2-methoxy-2-oxoethyl)-5-oxo-6a,11-dihydroindeno[1
,2-c]isoquinoline-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)-3,9-dimethoxy-6-(2-methoxy-2-oxidanylidene-ethyl)-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)-5-keto-6-(2-keto-2-methoxy-ethyl)-3,9-dimethoxy
-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/C24H25NO7/c1-5-32-23(28)24-12-14-10-15(29-2)6-8-1
7(14)21(24)25(13-20(26)31-4)22(27)18-11-16(30-3)7-9-19(18)24/h6-11,21H,5,12-13
H2,1-4H3/t21-,24+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "IBLCILDUDNZQJO-QPPBQGQZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2021.05.07"
},
value fval { 26, 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 "439.16310214"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C24H25NO7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "439.5"
},
{
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=C(C1N(C(=O)C4=C2C=CC(=C4)OC)CC(=O)OC)C=CC(=
C3)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@H]1N(C(=O)C4=C2C=CC(=C4)OC)CC(=O)OC
)C=CC(=C3)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 { 914, 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 "439.16310214"
}
},
count {
heavy-atom 32,
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
}
}
}