PC-Compounds ::= {
{
id {
id cid 69966139
},
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
},
element {
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,
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,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
11,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
16,
16,
17,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
21,
22,
22,
24,
25,
25,
26,
27,
28,
29,
30,
30,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
36,
36,
37,
38,
38,
38,
39,
40,
40,
40
},
aid2 {
18,
50,
19,
51,
23,
24,
59,
27,
60,
26,
34,
65,
35,
41,
72,
39,
41,
73,
74,
20,
32,
33,
35,
63,
64,
38,
39,
68,
18,
19,
20,
42,
18,
21,
22,
43,
44,
23,
24,
26,
45,
25,
30,
46,
23,
27,
28,
29,
31,
28,
29,
35,
34,
47,
48,
49,
36,
52,
53,
54,
55,
56,
57,
58,
37,
37,
61,
62,
41,
66,
67,
40,
69,
70,
71
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 18,
top 20,
bottom 19,
below 42,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 22,
bottom 21,
below 43,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 17,
bottom 16,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 16,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 13,
top 16,
bottom 26,
below 45,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 17,
top 30,
bottom 25,
below 46,
parity counterclockwise,
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
},
conformers {
{
x {
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 28402, 10, -4 },
{ 63043, 10, -4 },
{ 37062, 10, -4 },
{ 50053, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 54383, 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 },
{ 75998, 10, -4 },
{ 66822, 10, -4 },
{ 8531, 10, -3 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 45723, 10, -4 },
{ 63043, 10, -4 },
{ 71703, 10, -4 },
{ 37062, 10, -4 },
{ 48039, 10, -4 },
{ 57933, 10, -4 },
{ 43969, 10, -4 },
{ 37149, 10, -4 },
{ 72277, 10, -4 },
{ 60622, 10, -4 },
{ 6675, 10, -3 },
{ 73022, 10, -4 },
{ 54707, 10, -4 },
{ 36693, 10, -4 },
{ 85238, 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 },
{ 49708, 10, -4 },
{ 41737, 10, -4 },
{ 54383, 10, -4 },
{ 68603, 10, -4 },
{ 77073, 10, -4 },
{ 74803, 10, -4 },
{ 23033, 10, -4 },
{ 55422, 10, -4 },
{ 44683, 10, -4 }
},
y {
{ 10779, 10, -4 },
{ 45779, 10, -4 },
{ 50779, 10, -4 },
{ 50561, 10, -4 },
{ 51125, 10, -4 },
{ 20537, 10, -4 },
{ 51556, 10, -4 },
{ 5102, 10, -3 },
{ 90118, 10, -4 },
{ 100118, 10, -4 },
{ 75118, 10, -4 },
{ 120519, 10, -4 },
{ 10433, 10, -4 },
{ 36054, 10, -4 },
{ 85118, 10, -4 },
{ 25779, 10, -4 },
{ 25779, 10, -4 },
{ 20779, 10, -4 },
{ 35779, 10, -4 },
{ 20432, 10, -4 },
{ 20432, 10, -4 },
{ 35779, 10, -4 },
{ 40779, 10, -4 },
{ 41126, 10, -4 },
{ 25571, 10, -4 },
{ 25571, 10, -4 },
{ 41126, 10, -4 },
{ 35987, 10, -4 },
{ 35987, 10, -4 },
{ 10433, 10, -4 },
{ 20002, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 41556, 10, -4 },
{ 4102, 10, -3 },
{ 25354, 10, -4 },
{ 36204, 10, -4 },
{ 90118, 10, -4 },
{ 90118, 10, -4 },
{ 85118, 10, -4 },
{ 85118, 10, -4 },
{ 30029, 10, -4 },
{ 17279, 10, -4 },
{ 17679, 10, -4 },
{ 17405, 10, -4 },
{ 17281, 10, -4 },
{ 10505, 10, -4 },
{ 4233, 10, -4 },
{ 10361, 10, -4 },
{ 7679, 10, -4 },
{ 50528, 10, -4 },
{ 13802, 10, -4 },
{ 10666, 10, -4 },
{ 2171, 10, -4 },
{ 0, 10, 0 },
{ 129, 10, -4 },
{ 2496, 10, -4 },
{ 10938, 10, -4 },
{ 51708, 10, -4 },
{ 54287, 10, -4 },
{ 22233, 10, -4 },
{ 39324, 10, -4 },
{ 39174, 10, -4 },
{ 29854, 10, -4 },
{ 54718, 10, -4 },
{ 94868, 10, -4 },
{ 94868, 10, -4 },
{ 78918, 10, -4 },
{ 79749, 10, -4 },
{ 82018, 10, -4 },
{ 90487, 10, -4 },
{ 87018, 10, -4 },
{ 123619, 10, -4 },
{ 123619, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
25,
25,
29,
31,
34,
36
},
aid2 {
42,
43,
1,
2,
13,
30,
29,
31,
34,
36,
37,
37
}
}
}
}
}
},
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 { 107, 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 9
},
{
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 4
},
{
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 '00000371F07B3C000000000000000000000000000000000000003060
81000000000000810000001E00100800000D7CE19806320E83C002008802A1D218028200002020
00088881CE08C80B373E8A913284700027F611999907FEEEF4AE8000010000180000C000061000
300000000000000000'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,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
;2-acetamidoacetic acid;hydrate"
},
{
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,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
;2-acetamidoacetic acid;hydrate"
},
{
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
R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pentahydro
xy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-
2-carboxamide;2-acetamidoacetic acid;hydrate"
},
{
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,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-6-methyl-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide
;2-acetamidoacetic acid;hydrate"
},
{
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,6R,12aR)-4-(dimethylamino)-6-methyl-1,5,10,
11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-4H-tetr
acene-2-carboxamide;2-acetamidoethanoic acid;hydrate"
},
{
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,6R,12aR)-4-(dimethylamino)-1,5,10,11,12a-pe
ntahydroxy-3,12-diketo-6-methyl-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamid
e;2-acetamidoacetic acid;hydrate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O8.C4H7NO3.H2O/c1-7-8-5-4-6-9(25)11(8)16(
26)12-10(7)17(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29;1-3(6)
5-2-4(7)8;/h4-7,10,14-15,17,25-27,30,32H,1-3H3,(H2,23,31);2H2,1H3,(H,5,6)(H,7,
8);1H2/t7-,10+,14+,15-,17-,22-;;/m0../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "QDJOIGNSWSTYDX-QFWOMMJSSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "579.20642350"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C26H33N3O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "579.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O
)N)N(C)C)O.CC(=O)NCC(=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@@H]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.CC(=O)NCC(=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 "579.20642350"
}
},
count {
heavy-atom 41,
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 3,
tautomers -1
}
}
}