PC-Compounds ::= {
{
id {
id cid 70627446
},
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 {
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,
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,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
15,
16,
16,
16,
16,
17,
17,
18,
18,
19,
19,
20,
20,
21,
21,
23,
24,
24,
25,
26,
27,
28,
29,
29,
29,
30,
30,
31,
31,
31,
32,
32,
32,
33,
35,
35,
36,
37,
37,
37,
37,
38,
38,
38,
39,
39,
39,
40,
40,
41,
41,
43,
43
},
aid2 {
18,
52,
20,
53,
22,
23,
61,
26,
62,
25,
33,
67,
34,
42,
81,
42,
19,
31,
32,
34,
65,
66,
40,
43,
41,
77,
78,
17,
18,
19,
44,
17,
20,
21,
45,
46,
47,
22,
23,
25,
48,
24,
29,
22,
26,
27,
28,
30,
27,
28,
34,
33,
49,
50,
51,
35,
54,
55,
56,
57,
58,
59,
60,
36,
36,
63,
64,
38,
39,
68,
69,
40,
70,
71,
41,
72,
73,
42,
74,
75,
76,
79,
80
},
order {
single,
single,
single,
single,
double,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
double,
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,
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,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 15,
above 17,
top 19,
bottom 18,
below 44,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 17,
top 21,
bottom 20,
below 45,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 15,
bottom 22,
below 23,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 11,
top 15,
bottom 25,
below 48,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 2,
top 16,
bottom 24,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 40,
above 13,
top 38,
bottom 42,
below 74,
parity any,
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 {
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 66822, 10, -4 },
{ 14037, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 67741, 10, -4 },
{ 59081, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 41761, 10, -4 },
{ 331, 10, -2 },
{ 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 },
{ 61838, 10, -4 },
{ 8531, 10, -3 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 41761, 10, -4 },
{ 50421, 10, -4 },
{ 41761, 10, -4 },
{ 50421, 10, -4 },
{ 331, 10, -2 },
{ 59081, 10, -4 },
{ 331, 10, -2 },
{ 40743, 10, -4 },
{ 57933, 10, -4 },
{ 45353, 10, -4 },
{ 53323, 10, -4 },
{ 37149, 10, -4 },
{ 56505, 10, -4 },
{ 58676, 10, -4 },
{ 67171, 10, -4 },
{ 36693, 10, -4 },
{ 68675, 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 },
{ 3964, 10, -3 },
{ 35655, 10, -4 },
{ 52541, 10, -4 },
{ 56527, 10, -4 },
{ 43881, 10, -4 },
{ 47866, 10, -4 },
{ 45052, 10, -4 },
{ 3098, 10, -3 },
{ 26994, 10, -4 },
{ 27731, 10, -4 },
{ 3847, 10, -3 },
{ 27731, 10, -4 },
{ 331, 10, -2 },
{ 73111, 10, -4 }
},
y {
{ 45779, 10, -4 },
{ 11715, 10, -4 },
{ 50779, 10, -4 },
{ 50561, 10, -4 },
{ 51125, 10, -4 },
{ 20537, 10, -4 },
{ 51556, 10, -4 },
{ 5102, 10, -3 },
{ 118191, 10, -4 },
{ 133191, 10, -4 },
{ 10433, 10, -4 },
{ 36054, 10, -4 },
{ 123191, 10, -4 },
{ 78191, 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 },
{ 1183, 10, -3 },
{ 20002, 10, -4 },
{ 5333, 10, -4 },
{ 5533, 10, -4 },
{ 41556, 10, -4 },
{ 4102, 10, -3 },
{ 25354, 10, -4 },
{ 36204, 10, -4 },
{ 103191, 10, -4 },
{ 108191, 10, -4 },
{ 93191, 10, -4 },
{ 118191, 10, -4 },
{ 88191, 10, -4 },
{ 123191, 10, -4 },
{ 118191, 10, -4 },
{ 17279, 10, -4 },
{ 17279, 10, -4 },
{ 16029, 10, -4 },
{ 16029, 10, -4 },
{ 17405, 10, -4 },
{ 14992, 10, -4 },
{ 6497, 10, -4 },
{ 8669, 10, -4 },
{ 50528, 10, -4 },
{ 6382, 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 },
{ 109017, 10, -4 },
{ 102115, 10, -4 },
{ 102365, 10, -4 },
{ 109268, 10, -4 },
{ 87365, 10, -4 },
{ 94268, 10, -4 },
{ 115091, 10, -4 },
{ 94018, 10, -4 },
{ 87115, 10, -4 },
{ 75091, 10, -4 },
{ 75091, 10, -4 },
{ 121291, 10, -4 },
{ 111991, 10, -4 },
{ 121291, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
wavy
},
aid1 {
15,
16,
18,
19,
20,
24,
24,
28,
30,
33,
35,
40
},
aid2 {
44,
45,
1,
11,
2,
28,
30,
33,
35,
36,
36,
38
}
}
}
}
}
},
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 { 111, 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 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 8
},
{
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 '00000371F07BBC000000000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC19804320E83400200A802A1D31C028200002020
00088881CE08C80B273E8A913284700027F011099907FEFEF7AE8000010000180000C000060000
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,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta
hydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amin
o-2-(methyleneamino)hexanoic 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,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta
hydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amin
o-2-(methyleneamino)hexanoic 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,4aS,5aS,6S,1
2aR)-4-(dimethylamino)-1,6,10,11,12a-pentahydroxy-6-methy
l-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amino
-2-(methylideneamino)hexanoic 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,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta
hydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-amin
o-2-(methylideneamino)hexanoic 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,4aS,5aS,6S,12aR)-4-(dimethylamino)-6-methyl-1,6,10,11,
12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrotetracene-2
-carboxamide;6-azanyl-2-(methylideneamino)hexanoic 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,4aS,5aS,6S,12aR)-4-(dimethylamino)-1,6,10,11,12a-penta
hydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetracene-2-carboxamide;6-ami
no-2-(methyleneamino)hexanoic 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/C22H24N2O8.C7H14N2O2/c1-21(31)8-5-4-6-11(25)12(8)
16(26)13-9(21)7-10-15(24(2)3)17(27)14(20(23)30)19(29)22(10,32)18(13)28;1-9-6(7
(10)11)4-2-3-5-8/h4-6,9-10,15,25-26,29,31-32H,7H2,1-3H3,(H2,23,30);6H,1-5,8H2,
(H,10,11)/t9-,10-,15-,21+,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 "PIRBUWOUWFNQTB-FMZCEJRJSA-N"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "602.25879342"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C29H38N4O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "602.6"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O
)N)N(C)C)O.C=NC(CCCCN)C(=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]2C[C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=C(C4=C
1C=CC=C4O)O)O)O)C(=O)N)N(C)C)O.C=NC(CCCCN)C(=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 { 257, 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 "602.25879342"
}
},
count {
heavy-atom 43,
atom-chiral 6,
atom-chiral-def 5,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 2,
tautomers -1
}
}
}