PC-Compounds ::= {
{
id {
id cid 71161728
},
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
},
element {
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,
3,
3,
4,
4,
5,
6,
6,
7,
8,
8,
8,
9,
9,
9,
10,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
15,
16,
16,
18,
19,
19,
20,
21,
22,
23,
24,
24,
24,
25,
25,
26,
26,
26,
27,
27,
27,
28,
30,
30,
31
},
aid2 {
13,
41,
17,
18,
49,
21,
50,
20,
28,
55,
29,
14,
26,
27,
29,
53,
54,
12,
13,
14,
32,
12,
15,
16,
33,
34,
35,
17,
18,
20,
36,
19,
24,
37,
17,
21,
22,
23,
25,
22,
23,
29,
28,
38,
39,
40,
30,
42,
43,
44,
45,
46,
47,
48,
31,
31,
51,
52
},
order {
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,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 10,
above 12,
top 14,
bottom 13,
below 32,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 11,
above 12,
top 16,
bottom 15,
below 33,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 1,
top 10,
bottom 17,
below 18,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 8,
top 10,
bottom 20,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 15,
above 11,
top 19,
bottom 24,
below 37,
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
},
conformers {
{
x {
{ 60678, 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 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 51738, 10, -4 },
{ 86938, 10, -4 },
{ 77998, 10, -4 },
{ 69338, 10, -4 },
{ 51738, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 86938, 10, -4 },
{ 42678, 10, -4 },
{ 95998, 10, -4 },
{ 86822, 10, -4 },
{ 10531, 10, -3 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 60743, 10, -4 },
{ 77933, 10, -4 },
{ 65353, 10, -4 },
{ 73323, 10, -4 },
{ 57149, 10, -4 },
{ 92277, 10, -4 },
{ 80622, 10, -4 },
{ 8675, 10, -3 },
{ 93022, 10, -4 },
{ 56693, 10, -4 },
{ 105238, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 42334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ 15754, 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 },
{ -9246, 10, -4 },
{ 5754, 10, -4 },
{ -9593, 10, -4 },
{ -9593, 10, -4 },
{ 5754, 10, -4 },
{ 10754, 10, -4 },
{ 111, 10, -2 },
{ -4455, 10, -4 },
{ -4455, 10, -4 },
{ 111, 10, -2 },
{ 5962, 10, -4 },
{ 5962, 10, -4 },
{ -19592, 10, -4 },
{ -10024, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ 11531, 10, -4 },
{ 10995, 10, -4 },
{ -4671, 10, -4 },
{ 6179, 10, -4 },
{ -12746, 10, -4 },
{ -12746, 10, -4 },
{ -13996, 10, -4 },
{ -13996, 10, -4 },
{ -1262, 10, -3 },
{ -12745, 10, -4 },
{ -19521, 10, -4 },
{ -25792, 10, -4 },
{ -19664, 10, -4 },
{ 20503, 10, -4 },
{ -16223, 10, -4 },
{ -19359, 10, -4 },
{ -27854, 10, -4 },
{ -30025, 10, -4 },
{ -29897, 10, -4 },
{ -2753, 10, -3 },
{ -19087, 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,
wavy,
wedge-up,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
10,
11,
13,
14,
15,
19,
19,
23,
25,
28,
30
},
aid2 {
32,
33,
1,
8,
24,
23,
25,
28,
30,
31,
31
}
}
}
}
}
},
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 { 923, 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 8
},
{
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 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 '00000371E07B38000000000000000000000000000000000000003060
81000000000000810000001E00100800000D6CC198043206834002008802A15210028200002020
00088801CE08C809273E8A913284700027E011099907BECEF0AE8000010000180000C000060000
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 "(4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydro
xy-6-methyl-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 "(4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydro
xy-6-methyl-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 "(4aS,5aR,6S,12a<
I>R)-4-(dimethylamino)-1,10,11,12a-tetrahydroxy-6-methyl-3,12-dioxo
-4a,5,5a,6-tetrahydro-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 "(4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydro
xy-6-methyl-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 "(4aS,5aR,6S,12aR)-4-(dimethylamino)-6-methyl-1,10,11,12a-t
etrakis(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 "(4aS,5aR,6S,12aR)-4-(dimethylamino)-1,10,11,12a-tetrahydro
xy-3,12-diketo-6-methyl-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/C22H24N2O7/c1-8-9-5-4-6-12(25)13(9)17(26)14-10(8)
7-11-16(24(2)3)18(27)15(21(23)30)20(29)22(11,31)19(14)28/h4-6,8,10-11,16,25-26
,29,31H,7H2,1-3H3,(H2,23,30)/t8-,10-,11+,16?,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 "NDEARQHRCQJWPK-ZNRIVRJXSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 15, 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 "428.15835111"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24N2O7"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "428.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1C2CC3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)O)O)O)C(=O)
N)N(C)C"
},
{
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]1[C@H]2C[C@H]3C(C(=O)C(=C([C@]3(C(=O)C2=C(C4=C1C=CC=
C4O)O)O)O)C(=O)N)N(C)C"
},
{
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 { 161, 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 "428.15835111"
}
},
count {
heavy-atom 31,
atom-chiral 5,
atom-chiral-def 4,
atom-chiral-undef 1,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}