PC-Compounds ::= {
{
id {
id cid 53301253
},
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
},
element {
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,
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,
6,
7,
7,
7,
7,
8,
8,
9,
9,
9,
10,
10,
11,
11,
12,
14,
14,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
20,
21,
21,
22,
23,
24,
24,
26,
26,
26,
27,
27,
27,
28,
28,
28,
29,
29,
29,
30,
30,
30,
31,
31,
31,
32,
32,
32
},
aid2 {
13,
27,
13,
15,
22,
31,
25,
32,
8,
15,
16,
8,
9,
11,
13,
10,
33,
12,
34,
35,
12,
17,
14,
19,
18,
15,
21,
20,
36,
37,
23,
38,
22,
39,
24,
40,
26,
41,
42,
25,
43,
23,
44,
25,
45,
28,
46,
47,
29,
48,
49,
30,
50,
51,
52,
53,
54,
55,
56,
57,
58,
59,
60,
61,
62,
63
},
order {
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 7,
above 8,
top 11,
bottom 9,
below 13,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 8,
above 6,
top 7,
bottom 10,
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,
58,
59,
60,
61,
62,
63
},
conformers {
{
x {
{ 66078, 10, -4 },
{ 75859, 10, -4 },
{ 89753, 10, -4 },
{ 26726, 10, -4 },
{ 109457, 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 },
{ 7019, 10, -3 },
{ 49832, 10, -4 },
{ 43492, 10, -4 },
{ 82526, 10, -4 },
{ 76881, 10, -4 },
{ 96372, 10, -4 },
{ 36498, 10, -4 },
{ 39689, 10, -4 },
{ 92698, 10, -4 },
{ 99668, 10, -4 },
{ 73791, 10, -4 },
{ 69168, 10, -4 },
{ 80482, 10, -4 },
{ 62476, 10, -4 },
{ 77392, 10, -4 },
{ 2, 10, 0 },
{ 112584, 10, -4 },
{ 63121, 10, -4 },
{ 57466, 10, -4 },
{ 65761, 10, -4 },
{ 66373, 10, -4 },
{ 64716, 10, -4 },
{ 51811, 10, -4 },
{ 4165, 10, -3 },
{ 78324, 10, -4 },
{ 80698, 10, -4 },
{ 82355, 10, -4 },
{ 100467, 10, -4 },
{ 35554, 10, -4 },
{ 94591, 10, -4 },
{ 69974, 10, -4 },
{ 68317, 10, -4 },
{ 72985, 10, -4 },
{ 74642, 10, -4 },
{ 84299, 10, -4 },
{ 85956, 10, -4 },
{ 57869, 10, -4 },
{ 58328, 10, -4 },
{ 67084, 10, -4 },
{ 83289, 10, -4 },
{ 75476, 10, -4 },
{ 71496, 10, -4 },
{ 24588, 10, -4 },
{ 1583, 10, -3 },
{ 15412, 10, -4 },
{ 106695, 10, -4 },
{ 114522, 10, -4 },
{ 118473, 10, -4 }
},
y {
{ -30168, 10, -4 },
{ -32247, 10, -4 },
{ 9068, 10, -4 },
{ -10006, 10, -4 },
{ -21805, 10, -4 },
{ 3716, 10, -4 },
{ -13226, 10, -4 },
{ -3716, 10, -4 },
{ -19048, 10, -4 },
{ -3742, 10, -4 },
{ -15305, 10, -4 },
{ -13198, 10, -4 },
{ -22737, 10, -4 },
{ -7874, 10, -4 },
{ 1637, 10, -4 },
{ 13226, 10, -4 },
{ 4053, 10, -4 },
{ -15516, 10, -4 },
{ -2526, 10, -3 },
{ 20658, 10, -4 },
{ -9882, 10, -4 },
{ -7881, 10, -4 },
{ 197, 10, -3 },
{ -27504, 10, -4 },
{ -19764, 10, -4 },
{ 30168, 10, -4 },
{ -39679, 10, -4 },
{ 376, 10, -2 },
{ -4711, 10, -3 },
{ 4711, 10, -3 },
{ -2606, 10, -4 },
{ -31304, 10, -4 },
{ 4045, 10, -4 },
{ -2365, 10, -3 },
{ -23664, 10, -4 },
{ 18112, 10, -4 },
{ 10316, 10, -4 },
{ 9929, 10, -4 },
{ -21436, 10, -4 },
{ -2982, 10, -3 },
{ 15772, 10, -4 },
{ 23568, 10, -4 },
{ -5227, 10, -4 },
{ 659, 10, -3 },
{ -33408, 10, -4 },
{ 35054, 10, -4 },
{ 27258, 10, -4 },
{ -44564, 10, -4 },
{ -36768, 10, -4 },
{ 32714, 10, -4 },
{ 4051, 10, -3 },
{ -42962, 10, -4 },
{ -51718, 10, -4 },
{ -51259, 10, -4 },
{ 49026, 10, -4 },
{ 53007, 10, -4 },
{ 45194, 10, -4 },
{ 1564, 10, -4 },
{ 1982, 10, -4 },
{ -6776, 10, -4 },
{ -33242, 10, -4 },
{ -37193, 10, -4 },
{ -29365, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
7,
8,
10,
10,
11,
11,
12,
14,
17,
18,
19,
21,
22,
24
},
aid2 {
13,
33,
12,
17,
14,
19,
18,
21,
23,
22,
24,
25,
23,
25
}
}
}
}
}
},
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 { 683, 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 5
},
{
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 9
},
{
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
000888010E0CC80C263A84B51B86312866C61188A987BADFF39FA0000100001000004000020000
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-5-oxo-6-pentyl-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)-3,9-dimethoxy-5-oxo-6-pentyl-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)-3,9-dimethoxy-5-oxo-6-pentyl-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-5-oxo-6-pentyl-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)-3,9-dimethoxy-5-oxidanylidene-6-pentyl-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-amyl-5-keto-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/C26H31NO5/c1-5-7-8-13-27-23-20-11-9-18(30-3)14-17
(20)16-26(23,25(29)32-6-2)22-12-10-19(31-4)15-21(22)24(27)28/h9-12,14-15,23H,5
-8,13,16H2,1-4H3/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 "OHRAIXGBWGQJQZ-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 "437.22022309"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C26H31NO5"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "437.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
value sval "CCCCCN1C2C3=C(CC2(C4=C(C1=O)C=C(C=C4)OC)C(=O)OCC)C=C(C=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 "CCCCCN1[C@@H]2C3=C(C[C@@]2(C4=C(C1=O)C=C(C=C4)OC)C(=O)OCC)
C=C(C=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 { 651, 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 "437.22022309"
}
},
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
}
}
}