PC-Compounds ::= {
{
id {
id cid 58461432
},
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,
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
6,
7,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
24,
25,
25,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
33,
33,
34
},
aid2 {
15,
41,
16,
42,
17,
43,
20,
21,
51,
24,
52,
25,
53,
23,
31,
58,
32,
18,
29,
30,
32,
56,
57,
15,
16,
18,
35,
15,
17,
19,
36,
37,
20,
21,
22,
25,
23,
38,
20,
24,
27,
26,
28,
27,
26,
39,
40,
31,
32,
33,
44,
45,
46,
47,
48,
49,
50,
34,
34,
54,
55
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
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,
double,
double,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 13,
above 15,
top 16,
bottom 18,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 17,
bottom 19,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 1,
top 13,
bottom 14,
below 37,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 20,
bottom 13,
below 21,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 3,
top 14,
bottom 22,
below 25,
parity any,
type tetrahedral
},
tetrahedral {
center 18,
above 11,
top 23,
bottom 13,
below 38,
parity counterclockwise,
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 {
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 81838, 10, -4 },
{ 69338, 10, -4 },
{ 48427, 10, -4 },
{ 86822, 10, -4 },
{ 86738, 10, -4 },
{ 34037, 10, -4 },
{ 105194, 10, -4 },
{ 34075, 10, -4 },
{ 48427, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 86938, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 91837, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 10531, 10, -3 },
{ 386, 10, -2 },
{ 54943, 10, -4 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 68039, 10, -4 },
{ 77933, 10, -4 },
{ 63969, 10, -4 },
{ 56541, 10, -4 },
{ 96632, 10, -4 },
{ 9654, 10, -3 },
{ 65353, 10, -4 },
{ 56692, 10, -4 },
{ 75638, 10, -4 },
{ 105238, 10, -4 },
{ 39747, 10, -4 },
{ 32507, 10, -4 },
{ 37453, 10, -4 },
{ 59646, 10, -4 },
{ 58983, 10, -4 },
{ 5024, 10, -3 },
{ 42335, 10, -4 },
{ 92155, 10, -4 },
{ 89775, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ 15434, 10, -4 },
{ -19566, 10, -4 },
{ 14382, 10, -4 },
{ -24566, 10, -4 },
{ -24349, 10, -4 },
{ -24912, 10, -4 },
{ 231, 10, -2 },
{ 5675, 10, -4 },
{ -25343, 10, -4 },
{ -24808, 10, -4 },
{ 15216, 10, -4 },
{ -9841, 10, -4 },
{ 434, 10, -4 },
{ 434, 10, -4 },
{ 5434, 10, -4 },
{ -9566, 10, -4 },
{ 578, 10, -3 },
{ 578, 10, -3 },
{ -9566, 10, -4 },
{ -14566, 10, -4 },
{ -14913, 10, -4 },
{ 642, 10, -4 },
{ 642, 10, -4 },
{ -14913, 10, -4 },
{ 14498, 10, -4 },
{ -9774, 10, -4 },
{ -9774, 10, -4 },
{ 6211, 10, -4 },
{ 17067, 10, -4 },
{ 22802, 10, -4 },
{ -15344, 10, -4 },
{ -14808, 10, -4 },
{ 859, 10, -4 },
{ -9991, 10, -4 },
{ -3816, 10, -4 },
{ 8934, 10, -4 },
{ 8534, 10, -4 },
{ 9701, 10, -4 },
{ 10568, 10, -4 },
{ 18538, 10, -4 },
{ 20183, 10, -4 },
{ -24315, 10, -4 },
{ 14311, 10, -4 },
{ 12411, 10, -4 },
{ 2316, 10, -3 },
{ 18214, 10, -4 },
{ 10974, 10, -4 },
{ 18762, 10, -4 },
{ 27505, 10, -4 },
{ 26842, 10, -4 },
{ -25496, 10, -4 },
{ -28074, 10, -4 },
{ 28505, 10, -4 },
{ 398, 10, -3 },
{ -13112, 10, -4 },
{ -12962, 10, -4 },
{ -3641, 10, -4 },
{ -28505, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wavy,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
22,
22,
26,
28,
31,
33
},
aid2 {
35,
36,
1,
2,
3,
11,
26,
28,
31,
33,
34,
34
}
}
}
}
}
},
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 { 102, 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 11
},
{
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 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
81000000000000810000001E00100800000D7CE198063206834002008802A15210028200002020
00088801CE08C809373E8A913284700027E011099907FEFEF7AE8000010000180000C000061000
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 "(4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hex
ahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide"
},
{
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,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hex
ahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aS,5R,5aS,1
2aS)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydroxy-6-(hyd
roxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxami
de"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hex
ahydroxy-6-(hydroxymethyl)-3,12-dioxo-4,4a,5,5a-tetrahydrotetracene-2-carboxam
ide"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4R,4aS,5R,5aS,12aS)-4-(dimethylamino)-6-(hydroxymethyl)-1
,5,6,10,11,12a-hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a,5,5a-tetrahydrot
etracene-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,4aS,5R,5aS,12aS)-4-(dimethylamino)-1,5,6,10,11,12a-hex
ahydroxy-3,12-diketo-6-methylol-4,4a,5,5a-tetrahydrotetracene-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/C22H24N2O10/c1-24(2)14-13-17(29)12-10(18(30)22(13
,34)19(31)11(16(14)28)20(23)32)15(27)9-7(21(12,33)6-25)4-3-5-8(9)26/h3-5,12-14
,17,25-27,29,31,33-34H,6H2,1-2H3,(H2,23,32)/t12-,13-,14+,17+,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 "GXSXBKIOOBYKBW-GBUIDMNKSA-N"
},
{
urn {
label "Log P",
name "XLogP3",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -26, 10, -1 }
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.14309497"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24N2O10"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "476.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CN(C)C1C2C(C3C(=C(C4=C(C3(CO)O)C=CC=C4O)O)C(=O)C2(C(=C(C1=
O)C(=O)N)O)O)O"
},
{
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]2[C@@H]([C@@H]3C(=C(C4=C(C3(CO)O)C=CC=C4O
)O)C(=O)[C@]2(C(=C(C1=O)C(=O)N)O)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 { 222, 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 "476.14309497"
}
},
count {
heavy-atom 34,
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 1,
tautomers -1
}
}
}