PC-Compounds ::= {
{
id {
id cid 60129711
},
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
},
element {
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
14,
15,
15,
15,
16,
16,
17,
17,
17,
19,
19,
21,
21,
21,
22,
23,
23,
24,
26,
26,
26,
27,
27,
27,
28,
28,
29,
30,
30,
31,
32,
32
},
aid2 {
12,
42,
16,
43,
18,
20,
22,
50,
25,
29,
57,
32,
58,
13,
26,
27,
25,
51,
52,
12,
13,
14,
33,
18,
20,
16,
34,
15,
35,
36,
19,
21,
37,
17,
38,
18,
25,
39,
20,
22,
23,
40,
41,
24,
24,
28,
29,
44,
45,
46,
47,
48,
49,
30,
32,
31,
31,
53,
54,
55,
56
},
order {
single,
single,
single,
single,
double,
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,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 33,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 11,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 16,
bottom 11,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 21,
bottom 19,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 17,
below 38,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 18,
bottom 25,
below 39,
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
},
conformers {
{
x {
{ 60678, 10, -4 },
{ 34037, 10, -4 },
{ 46839, 10, -4 },
{ 69338, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 113796, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 42678, 10, -4 },
{ 42678, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 86938, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 34037, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 105194, 10, -4 },
{ 60743, 10, -4 },
{ 57149, 10, -4 },
{ 65353, 10, -4 },
{ 73323, 10, -4 },
{ 77933, 10, -4 },
{ 37302, 10, -4 },
{ 37302, 10, -4 },
{ 82892, 10, -4 },
{ 90874, 10, -4 },
{ 57578, 10, -4 },
{ 28656, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 92155, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 99101, 10, -4 },
{ 103007, 10, -4 },
{ 110528, 10, -4 },
{ 113725, 10, -4 }
},
y {
{ 19069, 10, -4 },
{ -6173, 10, -4 },
{ 23133, 10, -4 },
{ 24069, 10, -4 },
{ 24415, 10, -4 },
{ 2431, 10, -3 },
{ 24845, 10, -4 },
{ -21808, 10, -4 },
{ -16277, 10, -4 },
{ 9344, 10, -4 },
{ -931, 10, -4 },
{ 9069, 10, -4 },
{ -6278, 10, -4 },
{ -5931, 10, -4 },
{ -931, 10, -4 },
{ -1139, 10, -4 },
{ 9277, 10, -4 },
{ 14415, 10, -4 },
{ 9069, 10, -4 },
{ 14069, 10, -4 },
{ -6278, 10, -4 },
{ 14415, 10, -4 },
{ -1139, 10, -4 },
{ 9277, 10, -4 },
{ 1431, 10, -3 },
{ -21377, 10, -4 },
{ -21177, 10, -4 },
{ -6709, 10, -4 },
{ 14846, 10, -4 },
{ -1356, 10, -4 },
{ 9494, 10, -4 },
{ -16708, 10, -4 },
{ -9431, 10, -4 },
{ -9305, 10, -4 },
{ -10681, 10, -4 },
{ -10681, 10, -4 },
{ -9431, 10, -4 },
{ 195, 10, -3 },
{ 6187, 10, -4 },
{ -10976, 10, -4 },
{ -11068, 10, -4 },
{ 24438, 10, -4 },
{ -3093, 10, -4 },
{ -16044, 10, -4 },
{ -24539, 10, -4 },
{ -2671, 10, -3 },
{ -26582, 10, -4 },
{ -24214, 10, -4 },
{ -15772, 10, -4 },
{ 27577, 10, -4 },
{ 12464, 10, -4 },
{ 3144, 10, -4 },
{ -4477, 10, -4 },
{ 12614, 10, -4 },
{ -15561, 10, -4 },
{ -22509, 10, -4 },
{ 28007, 10, -4 },
{ -28007, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
15,
16,
17,
23,
23,
24,
28,
29,
30
},
aid2 {
33,
1,
9,
37,
2,
25,
24,
28,
29,
30,
31,
31
}
}
}
}
}
},
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 { 872, 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 6
},
{
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 '00000371E07B3C000000000000000000000000000000000000003060
C1000000000000C10000001E00100800000D7CE198063206834002008802A15210020200002020
000888014E08C80A373E8A911284700027F011189907FEFFF7EEA000030000180000C200068400
342000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydro
xy-7-(hydroxymethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxa
mide"
},
{
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 "(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydro
xy-7-(hydroxymethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxa
mide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aR,5aS,12a<
I>S)-4-(dimethylamino)-3,10,11,12a-tetrahydroxy-7-(hydroxymethyl)-1
,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxam
ide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydro
xy-7-(hydroxymethyl)-1,12-dioxo-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxa
mide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aR,5aS,12aS)-4-(dimethylamino)-7-(hydroxymethyl)-3,10
,11,12a-tetrakis(oxidanyl)-1,12-bis(oxidanylidene)-3,4,4a,5,5a,6-hexahydro-2H-
tetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydro
xy-1,12-diketo-7-methylol-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxamide"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H26N2O8/c1-24(2)16-11-6-9-5-10-8(7-25)3-4-12(2
6)14(10)17(27)13(9)19(29)22(11,32)20(30)15(18(16)28)21(23)31/h3-4,9,11,15-16,1
8,25-28,32H,5-7H2,1-2H3,(H2,23,31)/t9-,11-,15?,16-,18?,22-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "HRVFPUFNCCJMKJ-QAKTULBZSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 0, 10, 0 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.16891579"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H26N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "446.4"
},
{
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(=O)C(C1O)C(=O)N)O
)O)O)CO"
},
{
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(=
O)C(C1O)C(=O)N)O)O)O)CO"
},
{
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 { 182, 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 "446.16891579"
}
},
count {
heavy-atom 32,
atom-chiral 6,
atom-chiral-def 4,
atom-chiral-undef 2,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}