PC-Compounds ::= {
{
id {
id cid 60129798
},
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
},
element {
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,
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,
8,
8,
9,
10,
10,
10,
11,
11,
11,
12,
12,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
17,
17,
19,
19,
20,
21,
22,
23,
23,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
30,
31,
31,
32
},
aid2 {
13,
38,
14,
39,
19,
40,
18,
20,
48,
24,
49,
21,
30,
54,
29,
16,
26,
27,
29,
52,
53,
13,
14,
16,
33,
15,
34,
18,
20,
17,
19,
35,
21,
36,
18,
24,
23,
37,
22,
22,
29,
25,
28,
25,
30,
41,
42,
43,
44,
45,
46,
31,
47,
32,
32,
50,
51
},
order {
single,
single,
single,
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,
double,
single,
single,
double,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 12,
above 13,
top 16,
bottom 14,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 15,
bottom 12,
below 34,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 12,
bottom 18,
below 20,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 13,
top 17,
bottom 19,
below 35,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 10,
top 12,
bottom 21,
below 36,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 3,
top 23,
bottom 15,
below 37,
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
},
conformers {
{
x {
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 86822, 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 },
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 77998, 10, -4 },
{ 51738, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 86938, 10, -4 },
{ 51738, 10, -4 },
{ 42678, 10, -4 },
{ 42678, 10, -4 },
{ 95998, 10, -4 },
{ 86938, 10, -4 },
{ 95998, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 68039, 10, -4 },
{ 63969, 10, -4 },
{ 77933, 10, -4 },
{ 57149, 10, -4 },
{ 92277, 10, -4 },
{ 74707, 10, -4 },
{ 56693, 10, -4 },
{ 92155, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 105238, 10, -4 },
{ 42334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ -19246, 10, -4 },
{ 15754, 10, -4 },
{ -19592, 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 },
{ -9246, 10, -4 },
{ 5754, 10, -4 },
{ -4246, 10, -4 },
{ -9593, 10, -4 },
{ 5754, 10, -4 },
{ 10754, 10, -4 },
{ -9593, 10, -4 },
{ 111, 10, -2 },
{ -4455, 10, -4 },
{ 5962, 10, -4 },
{ -4455, 10, -4 },
{ 111, 10, -2 },
{ 5962, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ -10024, 10, -4 },
{ 10995, 10, -4 },
{ 11531, 10, -4 },
{ -4671, 10, -4 },
{ 6179, 10, -4 },
{ 4, 10, -4 },
{ -12346, 10, -4 },
{ -12746, 10, -4 },
{ -1262, 10, -3 },
{ -12745, 10, -4 },
{ -22346, 10, -4 },
{ 20503, 10, -4 },
{ -22754, 10, -4 },
{ -19359, 10, -4 },
{ -27854, 10, -4 },
{ -30025, 10, -4 },
{ -29897, 10, -4 },
{ -2753, 10, -3 },
{ -19087, 10, -4 },
{ -16223, 10, -4 },
{ 21683, 10, -4 },
{ 24261, 10, -4 },
{ -7792, 10, -4 },
{ 9299, 10, -4 },
{ 9149, 10, -4 },
{ -171, 10, -4 },
{ 24692, 10, -4 }
},
style {
annotation {
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
12,
13,
14,
15,
16,
19,
23,
23,
25,
28,
30,
31
},
aid2 {
33,
1,
2,
35,
10,
3,
25,
28,
30,
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 { 957, 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 10
},
{
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 7
},
{
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
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 "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-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 "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-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 "(4S,4aR,5S,5aR,6
R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-hexahydr
oxy-3,12-dioxo-4a,5,5a,6-tetrahydro-4H-tetracene-2-carbox
amide"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-dioxo-4a,5,5a,6-tetrahydro-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 "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexakis(oxidanyl)-3,12-bis(oxidanylidene)-4a,5,5a,6-tetrahydro-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 "(4S,4aR,5S,5aR,6R,12aR)-4-(dimethylamino)-1,5,6,10,11,12a-
hexahydroxy-3,12-diketo-4a,5,5a,6-tetrahydro-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/C21H22N2O9/c1-23(2)13-12-16(27)9-10(15(26)8-6(14(
9)25)4-3-5-7(8)24)18(29)21(12,32)19(30)11(17(13)28)20(22)31/h3-5,9,12-14,16,24
-27,30,32H,1-2H3,(H2,22,31)/t9-,12+,13-,14-,16-,21-/m0/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "VIIXGCAKWGZFBD-NWIXSBDRSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { -9, 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 "446.13253028"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C21H22N2O9"
},
{
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)C1C2C(C3C(C4=C(C(=CC=C4)O)C(=C3C(=O)C2(C(=C(C1=O)C(=O
)N)O)O)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]3[C@H](C4=C(C(=CC=C4)O)C(=C3
C(=O)[C@@]2(C(=C(C1=O)C(=O)N)O)O)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 { 202, 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 "446.13253028"
}
},
count {
heavy-atom 32,
atom-chiral 6,
atom-chiral-def 6,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}