PC-Compounds ::= {
{
id {
id cid 53301239
},
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,
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,
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,
5,
6,
6,
6,
6,
7,
7,
8,
8,
8,
9,
9,
10,
10,
11,
13,
13,
15,
15,
15,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
22,
22,
23,
23,
25,
25,
25,
26,
26,
27,
27,
28,
28,
28,
29,
29,
30,
30,
31,
32,
32,
32
},
aid2 {
12,
25,
12,
14,
24,
32,
7,
14,
15,
7,
8,
10,
12,
9,
33,
11,
34,
35,
11,
16,
13,
18,
17,
14,
19,
23,
36,
37,
20,
38,
21,
39,
22,
40,
24,
41,
21,
42,
43,
24,
44,
26,
27,
28,
45,
46,
29,
47,
30,
48,
49,
50,
51,
31,
52,
31,
53,
54,
55,
56,
57
},
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,
single,
single,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
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 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 {
{ 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 },
{ 53692, 10, -4 },
{ 33334, 10, -4 },
{ 26994, 10, -4 },
{ 66028, 10, -4 },
{ 79875, 10, -4 },
{ 23191, 10, -4 },
{ 2, 10, 0 },
{ 762, 10, -2 },
{ 60383, 10, -4 },
{ 8317, 10, -3 },
{ 5267, 10, -3 },
{ 70165, 10, -4 },
{ 57293, 10, -4 },
{ 45979, 10, -4 },
{ 76856, 10, -4 },
{ 63984, 10, -4 },
{ 73766, 10, -4 },
{ 96086, 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 },
{ 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 },
{ 90197, 10, -4 },
{ 98024, 10, -4 },
{ 101975, 10, -4 }
},
y {
{ -25413, 10, -4 },
{ -27492, 10, -4 },
{ 13823, 10, -4 },
{ -1705, 10, -3 },
{ 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 },
{ -22749, 10, -4 },
{ 25413, 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 },
{ -26548, 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 },
{ -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 },
{ -28487, 10, -4 },
{ -32438, 10, -4 },
{ -2461, 10, -3 }
},
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 {
6,
7,
9,
9,
10,
10,
11,
13,
16,
17,
18,
19,
20,
22,
23,
23,
26,
27,
29,
30
},
aid2 {
12,
33,
11,
16,
13,
18,
17,
19,
20,
21,
22,
24,
21,
24,
26,
27,
29,
30,
31,
31
}
}
}
}
}
},
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 { 704, 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 6
},
{
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
C1000000000078B15000001E00000000000E2CE19806320E83000400880221D218008208002420
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-benzyl-3-methoxy-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-5-oxo-6-(phenylmethyl)-6a,11-dihydroi
ndeno[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-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-benzyl-3-methoxy-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-5-oxidanylidene-6-(phenylmethyl)-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)-6-benzyl-5-keto-3-methoxy-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/C27H25NO4/c1-3-32-26(30)27-16-19-11-7-8-12-21(19)
24(27)28(17-18-9-5-4-6-10-18)25(29)22-15-20(31-2)13-14-23(22)27/h4-15,24H,3,16
-17H2,1-2H3/t24-,27+/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "WVPXGMOKFQBMSS-SQHAQQRYSA-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 "427.17835828"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C27H25NO4"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "427.5"
},
{
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)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=C2C=CC(=C4)OC)CC
5=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 { 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 "427.17835828"
}
},
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
}
}
}