PC-Compounds ::= {
{
id {
id cid 70017733
},
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
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,
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,
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,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
17,
17,
18,
18,
18,
18,
19,
19,
19,
20,
20,
20,
21,
21,
22,
22,
22,
22,
23,
23,
23,
24,
24,
24,
24,
25,
25,
26,
27,
27,
28,
28,
29,
29,
30,
30,
31,
31,
32,
32,
34,
35,
35,
36,
36,
37,
38,
39,
40,
40,
40,
41,
42,
42,
43,
43,
44,
44,
44,
45,
45,
45,
46,
47,
47,
48,
48,
50,
50,
51,
51,
52,
53,
54,
54,
55,
56,
56,
57,
58,
59,
59,
59
},
aid2 {
26,
80,
28,
81,
30,
82,
32,
83,
33,
34,
93,
38,
95,
37,
46,
102,
49,
57,
59,
108,
109,
110,
111,
19,
25,
27,
29,
44,
45,
49,
100,
101,
53,
55,
20,
21,
23,
60,
21,
32,
61,
25,
35,
62,
63,
64,
26,
28,
29,
65,
27,
66,
67,
26,
30,
31,
68,
69,
70,
71,
72,
73,
33,
34,
37,
74,
36,
40,
33,
38,
42,
75,
39,
47,
76,
41,
43,
39,
41,
49,
77,
78,
79,
46,
48,
50,
51,
84,
85,
86,
87,
88,
89,
90,
52,
91,
92,
53,
54,
55,
94,
52,
96,
97,
56,
57,
98,
99,
58,
103,
58,
104,
105,
106,
107
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 18,
above 20,
top 23,
bottom 21,
below 60,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 14,
top 21,
bottom 32,
below 61,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 18,
top 35,
bottom 25,
below 62,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 26,
top 29,
bottom 28,
below 65,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 24,
above 26,
top 31,
bottom 30,
below 68,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 26,
above 1,
top 24,
bottom 22,
below 71,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 28,
above 2,
top 22,
bottom 33,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 29,
above 15,
top 22,
bottom 37,
below 74,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 30,
above 3,
top 24,
bottom 36,
below 40,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 32,
above 4,
top 19,
bottom 42,
below 75,
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,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75,
76,
77,
78,
79,
80,
81,
82,
83,
84,
85,
86,
87,
88,
89,
90,
91,
92,
93,
94,
95,
96,
97,
98,
99,
100,
101,
102,
103,
104,
105,
106,
107,
108,
109,
110,
111
},
conformers {
{
x {
{ 86814, 10, -4 },
{ 78154, 10, -4 },
{ 109314, 10, -4 },
{ 73044, 10, -4 },
{ 86814, 10, -4 },
{ 65904, 10, -4 },
{ 104299, 10, -4 },
{ 51513, 10, -4 },
{ 122671, 10, -4 },
{ 51552, 10, -4 },
{ 46402, 10, -4 },
{ 5369, 10, -4 },
{ 5369, 10, -4 },
{ 9728, 10, -3 },
{ 6933, 10, -3 },
{ 42834, 10, -4 },
{ 81704, 10, -4 },
{ 10594, 10, -3 },
{ 90364, 10, -4 },
{ 119833, 10, -4 },
{ 100023, 10, -4 },
{ 78154, 10, -4 },
{ 99646, 10, -4 },
{ 95475, 10, -4 },
{ 115607, 10, -4 },
{ 86814, 10, -4 },
{ 90986, 10, -4 },
{ 78154, 10, -4 },
{ 69215, 10, -4 },
{ 104414, 10, -4 },
{ 95475, 10, -4 },
{ 81704, 10, -4 },
{ 86814, 10, -4 },
{ 69215, 10, -4 },
{ 12923, 10, -3 },
{ 113475, 10, -4 },
{ 60154, 10, -4 },
{ 104414, 10, -4 },
{ 60154, 10, -4 },
{ 99314, 10, -4 },
{ 113475, 10, -4 },
{ 81704, 10, -4 },
{ 122786, 10, -4 },
{ 60729, 10, -4 },
{ 78048, 10, -4 },
{ 122786, 10, -4 },
{ 13689, 10, -3 },
{ 73044, 10, -4 },
{ 51513, 10, -4 },
{ 90364, 10, -4 },
{ 132224, 10, -4 },
{ 132224, 10, -4 },
{ 73044, 10, -4 },
{ 64104, 10, -4 },
{ 90364, 10, -4 },
{ 64104, 10, -4 },
{ 55043, 10, -4 },
{ 55043, 10, -4 },
{ 37723, 10, -4 },
{ 113301, 10, -4 },
{ 98207, 10, -4 },
{ 119923, 10, -4 },
{ 9836, 10, -3 },
{ 105979, 10, -4 },
{ 7822, 10, -3 },
{ 105186, 10, -4 },
{ 96703, 10, -4 },
{ 102869, 10, -4 },
{ 112817, 10, -4 },
{ 121185, 10, -4 },
{ 92184, 10, -4 },
{ 88043, 10, -4 },
{ 85446, 10, -4 },
{ 74626, 10, -4 },
{ 81704, 10, -4 },
{ 130306, 10, -4 },
{ 104648, 10, -4 },
{ 96152, 10, -4 },
{ 93981, 10, -4 },
{ 92184, 10, -4 },
{ 74169, 10, -4 },
{ 106152, 10, -4 },
{ 73044, 10, -4 },
{ 122715, 10, -4 },
{ 6389, 10, -3 },
{ 55395, 10, -4 },
{ 57567, 10, -4 },
{ 81086, 10, -4 },
{ 83453, 10, -4 },
{ 7501, 10, -3 },
{ 135814, 10, -4 },
{ 142716, 10, -4 },
{ 59811, 10, -4 },
{ 95733, 10, -4 },
{ 109632, 10, -4 },
{ 137582, 10, -4 },
{ 137582, 10, -4 },
{ 64176, 10, -4 },
{ 95733, 10, -4 },
{ 37476, 10, -4 },
{ 4281, 10, -3 },
{ 128004, 10, -4 },
{ 64176, 10, -4 },
{ 49686, 10, -4 },
{ 34644, 10, -4 },
{ 32342, 10, -4 },
{ 40802, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 },
{ 10739, 10, -4 },
{ 0, 10, 0 }
},
y {
{ 143191, 10, -4 },
{ 108191, 10, -4 },
{ 142256, 10, -4 },
{ 41546, 10, -4 },
{ 103191, 10, -4 },
{ 103409, 10, -4 },
{ 102846, 10, -4 },
{ 133433, 10, -4 },
{ 102415, 10, -4 },
{ 10295, 10, -3 },
{ 26788, 10, -4 },
{ 60783, 10, -4 },
{ 87787, 10, -4 },
{ 53703, 10, -4 },
{ 143537, 10, -4 },
{ 117917, 10, -4 },
{ 6546, 10, -4 },
{ 58703, 10, -4 },
{ 41546, 10, -4 },
{ 53183, 10, -4 },
{ 38958, 10, -4 },
{ 128191, 10, -4 },
{ 72193, 10, -4 },
{ 128191, 10, -4 },
{ 4412, 10, -3 },
{ 133191, 10, -4 },
{ 67193, 10, -4 },
{ 118191, 10, -4 },
{ 133538, 10, -4 },
{ 133538, 10, -4 },
{ 118191, 10, -4 },
{ 36546, 10, -4 },
{ 113191, 10, -4 },
{ 112845, 10, -4 },
{ 56603, 10, -4 },
{ 1284, 10, -2 },
{ 1284, 10, -2 },
{ 112845, 10, -4 },
{ 117983, 10, -4 },
{ 14214, 10, -3 },
{ 117983, 10, -4 },
{ 26546, 10, -4 },
{ 133969, 10, -4 },
{ 148637, 10, -4 },
{ 148437, 10, -4 },
{ 112414, 10, -4 },
{ 50175, 10, -4 },
{ 21546, 10, -4 },
{ 11295, 10, -3 },
{ 21546, 10, -4 },
{ 128616, 10, -4 },
{ 117767, 10, -4 },
{ 11546, 10, -4 },
{ 26893, 10, -4 },
{ 11546, 10, -4 },
{ 62, 10, -2 },
{ 21754, 10, -4 },
{ 11338, 10, -4 },
{ 21821, 10, -4 },
{ 62953, 10, -4 },
{ 44824, 10, -4 },
{ 59382, 10, -4 },
{ 32985, 10, -4 },
{ 37236, 10, -4 },
{ 136691, 10, -4 },
{ 74976, 10, -4 },
{ 7765, 10, -3 },
{ 123998, 10, -4 },
{ 38582, 10, -4 },
{ 41414, 10, -4 },
{ 136291, 10, -4 },
{ 7265, 10, -3 },
{ 6441, 10, -3 },
{ 136565, 10, -4 },
{ 42746, 10, -4 },
{ 62709, 10, -4 },
{ 145302, 10, -4 },
{ 147473, 10, -4 },
{ 138978, 10, -4 },
{ 146291, 10, -4 },
{ 103442, 10, -4 },
{ 147589, 10, -4 },
{ 47746, 10, -4 },
{ 140168, 10, -4 },
{ 15397, 10, -3 },
{ 151799, 10, -4 },
{ 143304, 10, -4 },
{ 143032, 10, -4 },
{ 151475, 10, -4 },
{ 153842, 10, -4 },
{ 44069, 10, -4 },
{ 52296, 10, -4 },
{ 102262, 10, -4 },
{ 24646, 10, -4 },
{ 99684, 10, -4 },
{ 131737, 10, -4 },
{ 114646, 10, -4 },
{ 33092, 10, -4 },
{ 8446, 10, -4 },
{ 114796, 10, -4 },
{ 124117, 10, -4 },
{ 99253, 10, -4 },
{ 0, 10, 0 },
{ 8217, 10, -4 },
{ 27202, 10, -4 },
{ 18742, 10, -4 },
{ 1644, 10, -3 },
{ 63883, 10, -4 },
{ 63883, 10, -4 },
{ 90887, 10, -4 },
{ 90887, 10, -4 }
},
style {
annotation {
aromatic,
aromatic,
wedge-up,
wedge-down,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
17,
18,
19,
20,
22,
24,
26,
28,
29,
30,
32,
36,
36,
41,
42,
42,
43,
46,
48,
48,
50,
51,
53,
54,
56,
57
},
aid2 {
53,
55,
60,
61,
35,
65,
68,
1,
2,
15,
3,
4,
41,
43,
46,
48,
50,
51,
52,
53,
54,
55,
52,
56,
57,
58,
58
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
value ival 1
},
{
urn {
label "Compound Complexity",
datatype double,
implementation "E_COMPLEXITY",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 146, 10, 1 }
},
{
urn {
label "Count",
name "Hydrogen Bond Acceptor",
datatype uint,
implementation "E_NHACCEPTORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 16
},
{
urn {
label "Count",
name "Hydrogen Bond Donor",
datatype uint,
implementation "E_NHDONORS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 10
},
{
urn {
label "Count",
name "Rotatable Bond",
datatype uint,
implementation "E_NROTBONDS",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value ival 6
},
{
urn {
label "Fingerprint",
name "SubStructure Keys",
datatype fingerprint,
parameters "extended 2",
implementation "E_SCREEN",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value binary '00000371F07FBC000000000000000000000000000000000000003C78
F1620000000000B1F400001E00100800000D7CE19E063EC6F3481600A803B57754028288203122
2008D821FE6CD80F37FECEB1BB84702867E011D9F907FEFEFFAE80400100001A0000C080061000
340000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R
)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol;dihydrate"
},
{
urn {
label "IUPAC Name",
name "CAS-like Style",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R
)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxy-4-quinolinyl
)methanol;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6
S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr
oxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]o
ctan-2-yl]-(6-methoxyquinolin-4-yl)methanol;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(R
)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl
)methanol;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,5,6,1
0,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetrace
ne-2-carboxamide;(R)-[(2S,4S,5R)-5-ethenyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-m
ethoxyquinolin-4-yl)methanol;dihydrate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6S,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;(
R)-(6-methoxy-4-quinolyl)-[(2S,4S,5R)-5-vinylquinuclidin-2-yl]methanol;dihydra
te"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O9.C20H24N2O2.2H2O/c1-21(32)7-5-4-6-8(25)
9(7)15(26)10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)2
9;1-3-13-12-22-9-7-14(13)10-19(22)20(23)16-6-8-21-18-5-4-15(24-2)11-17(16)18;;
/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);3-6,8,11,13-14,19-20,23H,1,
7,9-10,12H2,2H3;2*1H2/t12-,13-,14+,17+,21-,22+;13-,14-,19-,20+;;/m10../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "PZBOTOQHNYGFHF-HQLAWOLRSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "820.35308773"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C42H52N4O13"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "820.9"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=
O)N)N(C)C)O)O.COC1=CC2=C(C=CN=C2C=C1)C(C3CC4CCN3CC4C=C)O.O.O"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=
C(C4=C1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O)O.COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C
@@H]4CCN3C[C@@H]4C=C)O.O.O"
},
{
urn {
label "Topological",
name "Polar Surface Area",
datatype double,
implementation "E_TPSA",
version "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 249, 10, 0 }
},
{
urn {
label "Weight",
name "MonoIsotopic",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "820.35308773"
}
},
count {
heavy-atom 59,
atom-chiral 10,
atom-chiral-def 10,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}