PC-Compounds ::= {
{
id {
id cid 60129529
},
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,
59,
60,
61,
62
},
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,
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,
h,
h
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
4,
5,
5,
6,
7,
7,
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,
33,
33,
33,
34,
34,
34
},
aid2 {
12,
44,
16,
45,
18,
20,
22,
52,
25,
29,
57,
32,
13,
26,
27,
25,
53,
54,
12,
13,
14,
35,
18,
20,
16,
36,
15,
37,
38,
19,
21,
39,
17,
40,
18,
25,
41,
20,
22,
23,
42,
43,
24,
24,
28,
29,
46,
47,
48,
49,
50,
51,
30,
32,
31,
31,
55,
56,
33,
34,
58,
59,
60,
61,
62
},
order {
single,
single,
single,
single,
double,
double,
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,
single,
single,
double,
single,
single,
single,
single,
single,
double,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 35,
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 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 14,
top 21,
bottom 19,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 2,
top 13,
bottom 17,
below 40,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 16,
top 18,
bottom 25,
below 41,
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,
59,
60,
61,
62
},
conformers {
{
x {
{ 60678, 10, -4 },
{ 34037, 10, -4 },
{ 46839, 10, -4 },
{ 69338, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 96477, 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 },
{ 113796, 10, -4 },
{ 113681, 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 },
{ 110528, 10, -4 },
{ 119889, 10, -4 },
{ 115984, 10, -4 },
{ 107481, 10, -4 },
{ 113609, 10, -4 },
{ 11988, 10, -3 }
},
y {
{ 20969, 10, -4 },
{ -4273, 10, -4 },
{ 25033, 10, -4 },
{ 25969, 10, -4 },
{ 26315, 10, -4 },
{ 2621, 10, -3 },
{ 26745, 10, -4 },
{ -19708, 10, -4 },
{ -14377, 10, -4 },
{ 11244, 10, -4 },
{ 969, 10, -4 },
{ 10969, 10, -4 },
{ -4378, 10, -4 },
{ -4031, 10, -4 },
{ 969, 10, -4 },
{ 76, 10, -3 },
{ 11177, 10, -4 },
{ 16315, 10, -4 },
{ 10969, 10, -4 },
{ 15969, 10, -4 },
{ -4378, 10, -4 },
{ 16315, 10, -4 },
{ 76, 10, -3 },
{ 11177, 10, -4 },
{ 1621, 10, -3 },
{ -19477, 10, -4 },
{ -19277, 10, -4 },
{ -4809, 10, -4 },
{ 16746, 10, -4 },
{ 544, 10, -4 },
{ 11394, 10, -4 },
{ -14808, 10, -4 },
{ -19908, 10, -4 },
{ -29907, 10, -4 },
{ -7531, 10, -4 },
{ -7405, 10, -4 },
{ -8781, 10, -4 },
{ -8781, 10, -4 },
{ -7531, 10, -4 },
{ 385, 10, -3 },
{ 8087, 10, -4 },
{ -9076, 10, -4 },
{ -9168, 10, -4 },
{ 26338, 10, -4 },
{ -1194, 10, -4 },
{ -14144, 10, -4 },
{ -22639, 10, -4 },
{ -2481, 10, -3 },
{ -24682, 10, -4 },
{ -22314, 10, -4 },
{ -13872, 10, -4 },
{ 29476, 10, -4 },
{ 14364, 10, -4 },
{ 5044, 10, -4 },
{ -2577, 10, -4 },
{ 14514, 10, -4 },
{ 29907, 10, -4 },
{ -21055, 10, -4 },
{ -14107, 10, -4 },
{ -29836, 10, -4 },
{ -36107, 10, -4 },
{ -29979, 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 {
35,
1,
9,
39,
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 { 961, 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 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 4
},
{
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
C1000000000000C10000001E00100800000D7CE198063206834002008802A15210020200002420
000888014E08C80A373E8A941284710027F011189987FEDFF3EEA000030000180000C200068400
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-1,12-dioxo-7-propanoyl-3,4,4a,5,5a,6-hexahydro-2H-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 "(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydro
xy-1,12-dioxo-7-(1-oxopropyl)-3,4,4a,5,5a,6-hexahydro-2H-tetracene-2-carboxami
de"
},
{
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-1,12-dioxo-7-propan
oyl-3,4,4a,5,5a,6-hexahydro-2H-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 "(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrahydro
xy-1,12-dioxo-7-propanoyl-3,4,4a,5,5a,6-hexahydro-2H-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 "(4R,4aR,5aS,12aS)-4-(dimethylamino)-3,10,11,12a-tetrakis(o
xidanyl)-1,12-bis(oxidanylidene)-7-propanoyl-3,4,4a,5,5a,6-hexahydro-2H-tetrac
ene-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-propionyl-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/C24H28N2O8/c1-4-13(27)10-5-6-14(28)16-11(10)7-9-8
-12-18(26(2)3)20(30)17(23(25)33)22(32)24(12,34)21(31)15(9)19(16)29/h5-6,9,12,1
7-18,20,28-30,34H,4,7-8H2,1-3H3,(H2,25,33)/t9-,12-,17?,18-,20?,24-/m1/s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "WTGMCMAHNAVPHX-IGEYWIFMSA-N"
},
{
urn {
label "Log P",
name "XLogP3-AA",
datatype double,
version "3.0",
source "sioc-ccbg.ac.cn",
release "2019.06.18"
},
value fval { 11, 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 "472.18456586"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C24H28N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "472.5"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CCC(=O)C1=C2CC3CC4C(C(C(C(=O)C4(C(=O)C3=C(C2=C(C=C1)O)O)O)
C(=O)N)O)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 "CCC(=O)C1=C2C[C@@H]3C[C@@H]4[C@H](C(C(C(=O)[C@@]4(C(=O)C3=
C(C2=C(C=C1)O)O)O)C(=O)N)O)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 { 179, 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 "472.18456586"
}
},
count {
heavy-atom 34,
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
}
}
}