PC-Compounds ::= {
{
id {
id cid 70166542
},
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
},
element {
s,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
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,
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,
1,
1,
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
14,
14,
14,
15,
15,
15,
16,
17,
17,
17,
17,
18,
18,
18,
18,
19,
20,
20,
21,
21,
22,
22,
23,
23,
25,
26,
26,
27,
28,
29,
30,
30,
30,
31,
32,
32,
33,
33,
33,
34,
34,
34,
35,
37,
37,
38,
39,
39,
40,
40,
42,
42,
43,
43,
44,
44,
45,
46,
46,
46,
47,
47,
48,
48
},
aid2 {
12,
13,
16,
39,
19,
56,
20,
57,
22,
58,
24,
25,
66,
28,
67,
27,
35,
72,
36,
41,
46,
21,
33,
34,
36,
70,
71,
41,
19,
20,
21,
49,
19,
22,
23,
50,
51,
24,
25,
27,
52,
26,
30,
24,
28,
29,
31,
32,
29,
31,
36,
53,
54,
55,
35,
37,
59,
60,
61,
62,
63,
64,
65,
38,
38,
68,
69,
40,
42,
41,
43,
44,
73,
45,
74,
45,
75,
76,
47,
77,
78,
48,
79,
80,
81
},
order {
double,
double,
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,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 17,
above 19,
top 21,
bottom 20,
below 49,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 19,
top 23,
bottom 22,
below 50,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 18,
bottom 17,
below 51,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 3,
top 17,
bottom 24,
below 25,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 14,
top 17,
bottom 27,
below 52,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 22,
above 4,
top 18,
bottom 26,
below 30,
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
},
conformers {
{
x {
{ 51167, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 54273, 10, -4 },
{ 59267, 10, -4 },
{ 48093, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 57003, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 31738, 10, -4 },
{ 66938, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 75998, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 61838, 10, -4 },
{ 75998, 10, -4 },
{ 8531, 10, -3 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 41704, 10, -4 },
{ 41704, 10, -4 },
{ 51167, 10, -4 },
{ 33044, 10, -4 },
{ 33044, 10, -4 },
{ 24384, 10, -4 },
{ 24384, 10, -4 },
{ 64058, 10, -4 },
{ 67165, 10, -4 },
{ 7695, 10, -3 },
{ 40743, 10, -4 },
{ 65392, 10, -4 },
{ 54708, 10, -4 },
{ 26399, 10, -4 },
{ 67171, 10, -4 },
{ 58676, 10, -4 },
{ 56505, 10, -4 },
{ 54708, 10, -4 },
{ 36692, 10, -4 },
{ 68675, 10, -4 },
{ 85238, 10, -4 },
{ 26414, 10, -4 },
{ 17919, 10, -4 },
{ 2009, 10, -3 },
{ 43609, 10, -4 },
{ 45976, 10, -4 },
{ 37534, 10, -4 },
{ 22335, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 33044, 10, -4 },
{ 33044, 10, -4 },
{ 19015, 10, -4 },
{ 19015, 10, -4 },
{ 64264, 10, -4 },
{ 70196, 10, -4 },
{ 63024, 10, -4 },
{ 81091, 10, -4 },
{ 78876, 10, -4 }
},
y {
{ 9516, 10, -4 },
{ 118892, 10, -4 },
{ 83892, 10, -4 },
{ 117956, 10, -4 },
{ 78892, 10, -4 },
{ 79109, 10, -4 },
{ 78546, 10, -4 },
{ 109133, 10, -4 },
{ 78115, 10, -4 },
{ 7865, 10, -3 },
{ 35116, 10, -4 },
{ 3652, 10, -4 },
{ 0, 10, 0 },
{ 119238, 10, -4 },
{ 93617, 10, -4 },
{ 17563, 10, -4 },
{ 103892, 10, -4 },
{ 103892, 10, -4 },
{ 108892, 10, -4 },
{ 93892, 10, -4 },
{ 109238, 10, -4 },
{ 109238, 10, -4 },
{ 93892, 10, -4 },
{ 88892, 10, -4 },
{ 88545, 10, -4 },
{ 1041, 10, -2 },
{ 1041, 10, -2 },
{ 88545, 10, -4 },
{ 93683, 10, -4 },
{ 11784, 10, -3 },
{ 93683, 10, -4 },
{ 109669, 10, -4 },
{ 124337, 10, -4 },
{ 124137, 10, -4 },
{ 88114, 10, -4 },
{ 8865, 10, -3 },
{ 104317, 10, -4 },
{ 93467, 10, -4 },
{ 12563, 10, -4 },
{ 22563, 10, -4 },
{ 2561, 10, -3 },
{ 7563, 10, -4 },
{ 27563, 10, -4 },
{ 12563, 10, -4 },
{ 22563, 10, -4 },
{ 37178, 10, -4 },
{ 46683, 10, -4 },
{ 48745, 10, -4 },
{ 112391, 10, -4 },
{ 99698, 10, -4 },
{ 111992, 10, -4 },
{ 11239, 10, -3 },
{ 121002, 10, -4 },
{ 123173, 10, -4 },
{ 114678, 10, -4 },
{ 121992, 10, -4 },
{ 79142, 10, -4 },
{ 123289, 10, -4 },
{ 115869, 10, -4 },
{ 12967, 10, -3 },
{ 127499, 10, -4 },
{ 119004, 10, -4 },
{ 118732, 10, -4 },
{ 127175, 10, -4 },
{ 129542, 10, -4 },
{ 77962, 10, -4 },
{ 75384, 10, -4 },
{ 107437, 10, -4 },
{ 90346, 10, -4 },
{ 90496, 10, -4 },
{ 99817, 10, -4 },
{ 74953, 10, -4 },
{ 1363, 10, -4 },
{ 33763, 10, -4 },
{ 9463, 10, -4 },
{ 25663, 10, -4 },
{ 30981, 10, -4 },
{ 36304, 10, -4 },
{ 51298, 10, -4 },
{ 44131, 10, -4 },
{ 54639, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
17,
18,
19,
20,
21,
22,
26,
26,
31,
32,
35,
37,
39,
39,
40,
42,
43,
44
},
aid2 {
49,
50,
2,
3,
14,
4,
31,
32,
35,
37,
38,
38,
40,
42,
43,
44,
45,
45
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2019.01.04"
},
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 { 138, 10, 1 }
},
{
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 14
},
{
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 7
},
{
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 5
},
{
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 '00000371F07F3C004000000000000000000000000001000000003060
C1020000000040814000001E04104800000D7CE1D806320783400602A802A1721072C200102020
00088819EE08D80937BE8AB13A86700027E01109B907FEFEF7AE80000100001C0000C000061000
380000000000000000'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 "(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;3-
allyloxy-1,2-benzothiazole 1,1-dioxide"
},
{
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 "(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;3-
prop-2-enoxy-1,2-benzothiazole 1,1-dioxide"
},
{
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 "(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;3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide"
},
{
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 "(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;3-
prop-2-enoxy-1,2-benzothiazole 1,1-dioxide"
},
{
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 "(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;3-prop-2-enoxy-1,2-benzothiazole 1,1-dioxide"
},
{
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 "(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;3
-allyloxy-1,2-benzothiazole 1,1-dioxide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "InChI=1S/C22H24N2O9.C10H9NO3S/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)29;1-2-
7-14-10-8-5-3-4-6-9(8)15(12,13)11-10/h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H
2,23,31);2-6H,1,7H2/t12-,13-,14+,17+,21-,22+;/m1./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.6",
software "InChI",
source "iupac.org",
release "2021.05.07"
},
value sval "RCUJZWVSGRTYNY-IFLJXUKPSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "683.17849467"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "C32H33N3O12S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "683.7"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.C=CCOC1=NS(=O)(=O)C2=CC=CC=C21"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.3.0",
software "OEChem",
source "OpenEye Scientific Software",
release "2021.05.07"
},
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.C=CCOC1=NS(=O)(=O)C2=CC=CC=C21"
},
{
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 { 266, 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 "683.17849467"
}
},
count {
heavy-atom 48,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}