PC-Compounds ::= {
{
id {
id cid 69258287
},
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
},
element {
i,
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,
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,
2,
2,
3,
4,
4,
5,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
19,
20,
21,
22,
22,
23,
24,
25,
26,
27,
27,
27,
28,
28,
28,
29,
31,
31,
32,
33,
33,
33,
34,
34,
34,
35,
35,
35
},
aid2 {
35,
13,
43,
18,
20,
50,
24,
51,
21,
29,
56,
30,
16,
27,
28,
26,
33,
34,
30,
54,
55,
13,
14,
16,
36,
18,
20,
15,
37,
38,
17,
19,
39,
21,
40,
18,
24,
22,
41,
42,
23,
23,
25,
26,
30,
25,
29,
31,
44,
45,
46,
47,
48,
49,
32,
32,
52,
53,
57,
58,
59,
60,
61,
62,
63,
64,
65
},
order {
single,
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,
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
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 14,
bottom 16,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 2,
top 12,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 17,
bottom 19,
below 39,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 9,
top 12,
bottom 21,
below 40,
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
},
conformers {
{
x {
{ 41953, 10, -4 },
{ 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 },
{ 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 },
{ 51953, 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 },
{ 51953, 10, -4 },
{ 58153, 10, -4 },
{ 51953, 10, -4 }
},
y {
{ 62, 10, -2 },
{ 79064, 10, -4 },
{ 84064, 10, -4 },
{ 83847, 10, -4 },
{ 8441, 10, -3 },
{ 53823, 10, -4 },
{ 84841, 10, -4 },
{ 84306, 10, -4 },
{ 43718, 10, -4 },
{ 43288, 10, -4 },
{ 69339, 10, -4 },
{ 59064, 10, -4 },
{ 69064, 10, -4 },
{ 54064, 10, -4 },
{ 59064, 10, -4 },
{ 53718, 10, -4 },
{ 69064, 10, -4 },
{ 74064, 10, -4 },
{ 53718, 10, -4 },
{ 74411, 10, -4 },
{ 58856, 10, -4 },
{ 58856, 10, -4 },
{ 69272, 10, -4 },
{ 74411, 10, -4 },
{ 69272, 10, -4 },
{ 53287, 10, -4 },
{ 38619, 10, -4 },
{ 38819, 10, -4 },
{ 74842, 10, -4 },
{ 74306, 10, -4 },
{ 58639, 10, -4 },
{ 69489, 10, -4 },
{ 38188, 10, -4 },
{ 38388, 10, -4 },
{ 62, 10, -2 },
{ 50565, 10, -4 },
{ 49315, 10, -4 },
{ 49315, 10, -4 },
{ 50565, 10, -4 },
{ 50566, 10, -4 },
{ 4902, 10, -3 },
{ 48928, 10, -4 },
{ 83814, 10, -4 },
{ 43952, 10, -4 },
{ 35457, 10, -4 },
{ 33286, 10, -4 },
{ 33414, 10, -4 },
{ 35781, 10, -4 },
{ 44224, 10, -4 },
{ 84994, 10, -4 },
{ 87572, 10, -4 },
{ 55519, 10, -4 },
{ 7261, 10, -3 },
{ 7246, 10, -3 },
{ 63139, 10, -4 },
{ 88003, 10, -4 },
{ 32855, 10, -4 },
{ 35026, 10, -4 },
{ 43521, 10, -4 },
{ 43793, 10, -4 },
{ 3535, 10, -3 },
{ 32983, 10, -4 },
{ 0, 10, 0 },
{ 62, 10, -2 },
{ 124, 10, -2 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
15,
16,
22,
22,
25,
26,
29,
31
},
aid2 {
36,
2,
39,
9,
25,
26,
29,
31,
32,
32
}
}
}
}
}
},
charge 0,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2012.11.26"
},
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 { 973, 10, 0 }
},
{
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 9
},
{
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 5
},
{
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 '00000371E07B38000002000000000000000000000000000000003060
81000000000000810000001E00300800000D6CC1980432C6834002008802A55250028200002122
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,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;iodomethane"
},
{
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;iodomethane"
},
{
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;iodomethane"
},
{
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;iodomethane"
},
{
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;iodanylmethane"
},
{
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;iodomethane"
},
{
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.CH3I/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;1-2/h5-6,
9,11,17,27-28,31,33H,7-8H2,1-4H3,(H2,24,32);1H3/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 "FFGIQJPWKFLXQG-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 "599.11285"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H30IN3O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "599.4"
},
{
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.CI"
},
{
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.CI"
},
{
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 { 165, 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 "599.11285"
}
},
count {
heavy-atom 35,
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
}
}
}