PC-Compounds ::= {
{
id {
id cid 71242766
},
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,
3,
4,
4,
5,
6,
7,
7,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
14,
15,
16,
17,
17,
17,
18,
18,
19,
20,
21,
21,
22,
23,
24,
25,
25,
25,
26,
26,
27,
28,
28,
28,
29,
29,
29,
31,
31,
32
},
aid2 {
13,
43,
15,
44,
16,
45,
19,
47,
20,
22,
27,
56,
30,
18,
28,
29,
30,
57,
58,
14,
15,
17,
33,
13,
15,
18,
34,
16,
19,
16,
20,
35,
36,
37,
21,
25,
38,
22,
39,
24,
23,
23,
26,
24,
27,
30,
40,
41,
42,
31,
46,
32,
48,
49,
50,
51,
52,
53,
32,
54,
55
},
order {
single,
single,
single,
single,
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,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 14,
top 15,
bottom 17,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 13,
top 15,
bottom 18,
below 34,
parity any,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 12,
bottom 16,
below 19,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 11,
top 16,
bottom 20,
below 35,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 11,
bottom 12,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 14,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 25,
bottom 21,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 9,
top 12,
bottom 22,
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 },
{ 69338, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 86822, 10, -4 },
{ 34037, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 77998, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 69338, 10, -4 },
{ 86938, 10, -4 },
{ 51738, 10, -4 },
{ 51738, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 86822, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 7795, 10, -3 },
{ 66047, 10, -4 },
{ 83391, 10, -4 },
{ 63969, 10, -4 },
{ 74707, 10, -4 },
{ 92277, 10, -4 },
{ 57149, 10, -4 },
{ 80622, 10, -4 },
{ 8675, 10, -3 },
{ 93022, 10, -4 },
{ 56693, 10, -4 },
{ 74707, 10, -4 },
{ 74707, 10, -4 },
{ 105238, 10, -4 },
{ 42334, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 }
},
y {
{ 15754, 10, -4 },
{ -19246, 10, -4 },
{ 20754, 10, -4 },
{ 20536, 10, -4 },
{ 211, 10, -2 },
{ -9488, 10, -4 },
{ 2153, 10, -3 },
{ 20995, 10, -4 },
{ -19592, 10, -4 },
{ 6029, 10, -4 },
{ -4246, 10, -4 },
{ -4246, 10, -4 },
{ 5754, 10, -4 },
{ 5754, 10, -4 },
{ -9246, 10, -4 },
{ 10754, 10, -4 },
{ -9593, 10, -4 },
{ -9593, 10, -4 },
{ 111, 10, -2 },
{ 111, 10, -2 },
{ -4455, 10, -4 },
{ -4455, 10, -4 },
{ 5962, 10, -4 },
{ 5962, 10, -4 },
{ -19592, 10, -4 },
{ -10024, 10, -4 },
{ 11531, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ 10995, 10, -4 },
{ -4671, 10, -4 },
{ 6179, 10, -4 },
{ -10446, 10, -4 },
{ -1146, 10, -4 },
{ 2695, 10, -4 },
{ -12346, 10, -4 },
{ 13854, 10, -4 },
{ -12745, 10, -4 },
{ -1262, 10, -3 },
{ -19521, 10, -4 },
{ -25792, 10, -4 },
{ -19664, 10, -4 },
{ 20503, 10, -4 },
{ -22346, 10, -4 },
{ 23854, 10, -4 },
{ -16223, 10, -4 },
{ 21683, 10, -4 },
{ -19359, 10, -4 },
{ -27854, 10, -4 },
{ -30025, 10, -4 },
{ -29897, 10, -4 },
{ -2753, 10, -3 },
{ -19087, 10, -4 },
{ -7792, 10, -4 },
{ 9299, 10, -4 },
{ 24692, 10, -4 },
{ 9149, 10, -4 },
{ -171, 10, -4 }
},
style {
annotation {
wavy,
wavy,
wedge-down,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
13,
14,
16,
18,
21,
21,
23,
26,
27,
31
},
aid2 {
17,
15,
1,
20,
3,
9,
23,
26,
27,
31,
32,
32
}
}
}
}
}
},
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 { 887, 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 2
},
{
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
C1000000000000C10000001E00100800000D7CE198063206834002008802A15210008200002420
000888018E08C809363E8A953284714027E011099907FEECF4CE8000010000180000C200061000
308000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-
6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide"
},
{
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 "(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-
6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5S,6R,12aS)-4-(dimethylamino)
-1,5,10,12,12a-pentahydroxy-6-methyl-3,11-dioxo-4a,5,5a,6
,11a,12-hexahydro-4H-tetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-
6-methyl-3,11-dioxo-4a,5,5a,6,11a,12-hexahydro-4H-tetracene-2-carboxamide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(5S,6R,12aS)-4-(dimethylamino)-6-methyl-1,5,10,12,12a-pent
akis(oxidanyl)-3,11-bis(oxidanylidene)-4a,5,5a,6,11a,12-hexahydro-4H-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 "(5S,6R,12aS)-4-(dimethylamino)-1,5,10,12,12a-pentahydroxy-
3,11-diketo-6-methyl-4a,5,5a,6,11a,12-hexahydro-4H-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/c1-7-8-5-4-6-9(25)11(8)16(26)12-10(7)1
7(27)14-15(24(2)3)18(28)13(21(23)31)20(30)22(14,32)19(12)29/h4-7,10,12,14-15,1
7,19,25,27,29-30,32H,1-3H3,(H2,23,31)/t7-,10?,12?,14?,15?,17-,19?,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 "MEKHECOZPWYBAR-QXOJEJQKSA-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 "CC1C2C(C(C3(C(C2O)C(C(=O)C(=C3O)C(=O)N)N(C)C)O)O)C(=O)C4=C
1C=CC=C4O"
},
{
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]1C2[C@@H](C3C(C(=O)C(=C([C@]3(C(C2C(=O)C4=C1C=CC=C4
O)O)O)O)C(=O)N)N(C)C)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 { 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 8,
atom-chiral-def 3,
atom-chiral-undef 5,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}