PC-Compounds ::= {
{
id {
id cid 68858150
},
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
},
element {
s,
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,
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,
4,
4,
5,
5,
6,
7,
7,
8,
9,
10,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
18,
19,
19,
19,
20,
20,
21,
21,
23,
23,
23,
24,
25,
26,
26,
27,
28,
29,
30,
31,
31,
31,
32,
32,
32,
33,
35,
35,
36,
37,
37,
37,
38,
38,
38
},
aid2 {
9,
10,
11,
12,
17,
46,
22,
24,
53,
28,
54,
25,
33,
59,
34,
66,
67,
20,
31,
32,
30,
37,
38,
34,
57,
58,
17,
18,
20,
39,
22,
24,
19,
40,
41,
21,
23,
42,
25,
43,
22,
28,
26,
44,
45,
27,
27,
29,
30,
34,
29,
33,
35,
47,
48,
49,
50,
51,
52,
36,
36,
55,
56,
60,
61,
62,
63,
64,
65
},
order {
single,
single,
double,
double,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 20,
bottom 18,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 16,
bottom 22,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 21,
bottom 23,
below 42,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 13,
top 16,
bottom 25,
below 43,
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
},
conformers {
{
x {
{ 50053, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 58713, 10, -4 },
{ 41392, 10, -4 },
{ 45053, 10, -4 },
{ 55053, 10, -4 },
{ 31854, 10, -4 },
{ 85194, 10, -4 },
{ 5357, 10, -4 },
{ 40678, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 57998, 10, -4 },
{ 31738, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 66938, 10, -4 },
{ 31738, 10, -4 },
{ 22678, 10, -4 },
{ 75998, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 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 },
{ 93796, 10, -4 },
{ 76477, 10, -4 },
{ 40743, 10, -4 },
{ 45353, 10, -4 },
{ 53323, 10, -4 },
{ 57933, 10, -4 },
{ 26399, 10, -4 },
{ 62892, 10, -4 },
{ 70874, 10, -4 },
{ 36693, 10, -4 },
{ 2009, 10, -3 },
{ 17919, 10, -4 },
{ 26414, 10, -4 },
{ 37534, 10, -4 },
{ 45976, 10, -4 },
{ 43609, 10, -4 },
{ 22334, 10, -4 },
{ 72155, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 90634, 10, -4 },
{ 99129, 10, -4 },
{ 96958, 10, -4 },
{ 73439, 10, -4 },
{ 71072, 10, -4 },
{ 79515, 10, -4 },
{ 64082, 10, -4 },
{ 36023, 10, -4 }
},
y {
{ 866, 10, -3 },
{ 83951, 10, -4 },
{ 88951, 10, -4 },
{ 88733, 10, -4 },
{ 89297, 10, -4 },
{ 58709, 10, -4 },
{ 89728, 10, -4 },
{ 89192, 10, -4 },
{ 1366, 10, -3 },
{ 366, 10, -3 },
{ 1732, 10, -3 },
{ 0, 10, 0 },
{ 48605, 10, -4 },
{ 48174, 10, -4 },
{ 74226, 10, -4 },
{ 63951, 10, -4 },
{ 73951, 10, -4 },
{ 58951, 10, -4 },
{ 63951, 10, -4 },
{ 58604, 10, -4 },
{ 73951, 10, -4 },
{ 78951, 10, -4 },
{ 58604, 10, -4 },
{ 79297, 10, -4 },
{ 63743, 10, -4 },
{ 63743, 10, -4 },
{ 74159, 10, -4 },
{ 79297, 10, -4 },
{ 74159, 10, -4 },
{ 58173, 10, -4 },
{ 43505, 10, -4 },
{ 43705, 10, -4 },
{ 79728, 10, -4 },
{ 79192, 10, -4 },
{ 63526, 10, -4 },
{ 74376, 10, -4 },
{ 43074, 10, -4 },
{ 43275, 10, -4 },
{ 55451, 10, -4 },
{ 54201, 10, -4 },
{ 54201, 10, -4 },
{ 55451, 10, -4 },
{ 55453, 10, -4 },
{ 53906, 10, -4 },
{ 53814, 10, -4 },
{ 887, 10, -2 },
{ 48838, 10, -4 },
{ 40343, 10, -4 },
{ 38172, 10, -4 },
{ 383, 10, -2 },
{ 40668, 10, -4 },
{ 4911, 10, -3 },
{ 8988, 10, -3 },
{ 92459, 10, -4 },
{ 60405, 10, -4 },
{ 77496, 10, -4 },
{ 77346, 10, -4 },
{ 68026, 10, -4 },
{ 92889, 10, -4 },
{ 37741, 10, -4 },
{ 39912, 10, -4 },
{ 48408, 10, -4 },
{ 48679, 10, -4 },
{ 40237, 10, -4 },
{ 3787, 10, -3 },
{ 1056, 10, -3 },
{ 676, 10, -3 }
},
style {
annotation {
wedge-up,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
19,
20,
26,
26,
29,
30,
33,
35
},
aid2 {
39,
2,
42,
13,
29,
30,
33,
35,
36,
36
}
}
}
}
}
},
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 "3.4.6.11",
software "Cactvs",
source "xemistry.com",
release "2019.06.18"
},
value fval { 105, 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 13
},
{
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 7
},
{
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 3
},
{
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 '00000371E07B3C004000000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC1980432C6834002808802A55250328200002122
00088801CE6CC809273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric
acid"
},
{
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric
acid"
},
{
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,5aR,12a<
I>R)-4,7-bis(dimethylamino)-1,10,11,12a-tetrahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric acid"
},
{
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric
acid"
},
{
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
kis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetracene-2-carb
oxamide;sulfuric acid"
},
{
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,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;sulfuric
acid"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C23H27N3O7.H2O4S/c1-25(2)12-5-6-13(27)15-10(12)7-
9-8-11-17(26(3)4)19(29)16(22(24)32)21(31)23(11,33)20(30)14(9)18(15)28;1-5(2,3)
4/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);(H2,1,2,3,4)/t9-,11+,17-,23
-;/m0./s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KQNKTROCXFXYSB-HQUCKCIJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "555.15227992"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C23H29N3O11S"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "555.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1C2CC3CC4=C(C=CC(=C4C(=C3C(=O)C2(C(=C(C1=O)C(=O)N)O)
O)O)O)N(C)C.OS(=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 "CN(C)[C@H]1[C@H]2C[C@@H]3CC4=C(C=CC(=C4C(=C3C(=O)[C@@]2(C(
=C(C1=O)C(=O)N)O)O)O)O)N(C)C.OS(=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 { 248, 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 "555.15227992"
}
},
count {
heavy-atom 38,
atom-chiral 4,
atom-chiral-def 4,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}