PC-Compounds ::= {
{
id {
id cid 69724244
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
n,
n,
n,
n,
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,
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,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
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,
39,
39,
39,
40,
40,
40
},
aid2 {
17,
50,
22,
24,
57,
28,
58,
25,
33,
63,
34,
20,
31,
32,
30,
37,
38,
34,
61,
62,
39,
40,
41,
41,
42,
41,
76,
42,
77,
78,
42,
79,
80,
17,
18,
20,
43,
22,
24,
19,
44,
45,
21,
23,
46,
25,
47,
22,
28,
26,
48,
49,
27,
27,
29,
30,
34,
29,
33,
35,
51,
52,
53,
54,
55,
56,
36,
36,
59,
60,
64,
65,
66,
67,
68,
69,
70,
71,
72,
73,
74,
75
},
order {
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
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,
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,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 17,
top 18,
bottom 20,
below 43,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 1,
top 16,
bottom 22,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 18,
top 21,
bottom 23,
below 46,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 8,
top 16,
bottom 25,
below 47,
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
},
conformers {
{
x {
{ 40678, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 31854, 10, -4 },
{ 85194, 10, -4 },
{ 5357, 10, -4 },
{ 63043, 10, -4 },
{ 45723, 10, -4 },
{ 54383, 10, -4 },
{ 28402, 10, -4 },
{ 37062, 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 },
{ 71703, 10, -4 },
{ 63043, 10, -4 },
{ 54383, 10, -4 },
{ 37062, 10, -4 },
{ 40743, 10, -4 },
{ 45353, 10, -4 },
{ 53323, 10, -4 },
{ 57933, 10, -4 },
{ 37149, 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 },
{ 68603, 10, -4 },
{ 77073, 10, -4 },
{ 74803, 10, -4 },
{ 69243, 10, -4 },
{ 63043, 10, -4 },
{ 56843, 10, -4 },
{ 59752, 10, -4 },
{ 23033, 10, -4 },
{ 28402, 10, -4 },
{ 31693, 10, -4 },
{ 42432, 10, -4 }
},
y {
{ 4621, 10, -3 },
{ 5121, 10, -3 },
{ 50992, 10, -4 },
{ 51556, 10, -4 },
{ 20968, 10, -4 },
{ 51986, 10, -4 },
{ 51451, 10, -4 },
{ 10864, 10, -4 },
{ 10433, 10, -4 },
{ 36485, 10, -4 },
{ 93631, 10, -4 },
{ 93631, 10, -4 },
{ 78631, 10, -4 },
{ 93631, 10, -4 },
{ 78631, 10, -4 },
{ 2621, 10, -3 },
{ 3621, 10, -3 },
{ 2121, 10, -3 },
{ 2621, 10, -3 },
{ 20863, 10, -4 },
{ 3621, 10, -3 },
{ 4121, 10, -3 },
{ 20863, 10, -4 },
{ 41556, 10, -4 },
{ 26002, 10, -4 },
{ 26002, 10, -4 },
{ 36418, 10, -4 },
{ 41556, 10, -4 },
{ 36418, 10, -4 },
{ 20432, 10, -4 },
{ 5764, 10, -4 },
{ 5964, 10, -4 },
{ 41987, 10, -4 },
{ 41451, 10, -4 },
{ 25785, 10, -4 },
{ 36635, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 88631, 10, -4 },
{ 103631, 10, -4 },
{ 88631, 10, -4 },
{ 88631, 10, -4 },
{ 1771, 10, -3 },
{ 1646, 10, -3 },
{ 1646, 10, -3 },
{ 1771, 10, -3 },
{ 17836, 10, -4 },
{ 16165, 10, -4 },
{ 16073, 10, -4 },
{ 50959, 10, -4 },
{ 11097, 10, -4 },
{ 2602, 10, -4 },
{ 431, 10, -4 },
{ 559, 10, -4 },
{ 2926, 10, -4 },
{ 11369, 10, -4 },
{ 52139, 10, -4 },
{ 54718, 10, -4 },
{ 22664, 10, -4 },
{ 39755, 10, -4 },
{ 39605, 10, -4 },
{ 30285, 10, -4 },
{ 55148, 10, -4 },
{ 0, 10, 0 },
{ 2171, 10, -4 },
{ 10666, 10, -4 },
{ 10938, 10, -4 },
{ 2496, 10, -4 },
{ 129, 10, -4 },
{ 83261, 10, -4 },
{ 85531, 10, -4 },
{ 94, 10, -1 },
{ 103631, 10, -4 },
{ 109831, 10, -4 },
{ 103631, 10, -4 },
{ 75531, 10, -4 },
{ 90531, 10, -4 },
{ 99831, 10, -4 },
{ 75531, 10, -4 },
{ 75531, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
19,
20,
26,
26,
29,
30,
33,
35
},
aid2 {
43,
1,
46,
8,
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 { 11, 10, 2 }
},
{
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 10
},
{
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 8
},
{
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 5
},
{
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 '00000371F07BF8000000000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC1980433C683400200A802A5527402820001A122
00098801CE6CC889273ECA90B384700867E01149D907BECEF0AE80400140001A0000C080068000
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,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(diaminom
ethylene)-1,1-dimethyl-guanidine"
},
{
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,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(diaminom
ethylidene)-1,1-dimethylguanidine"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,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;3-(diaminome
thylidene)-1,1-dimethylguanidine"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(diaminom
ethylidene)-1,1-dimethylguanidine"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,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;3-[bis(azanyl)methylidene]-1,1-dimethyl-guanidine"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aS,5aR,12aR)-4,7-bis(dimethylamino)-1,10,11,12a-tetra
hydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carboxamide;3-(diamino
methylene)-1,1-dimethyl-guanidine"
},
{
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.C4H11N5/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;1-9(2)
4(7)8-3(5)6/h5-6,9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1-2H3,(H5,5,6,7,8
)/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 "LOKHNBQXOZDUMV-VQAITOIOSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.28634558"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C27H38N8O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "586.6"
},
{
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.CN(C)C(=N)N=C(N)N"
},
{
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.CN(C)C(=N)N=C(N)N"
},
{
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 { 256, 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 "586.28634558"
}
},
count {
heavy-atom 42,
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
}
}
}