PC-Compounds ::= {
{
id {
id cid 59925413
},
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
},
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
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
6,
6,
7,
8,
8,
9,
9,
9,
10,
10,
10,
11,
11,
11,
11,
12,
12,
13,
13,
14,
14,
15,
15,
16,
16,
16,
17,
17,
17,
19,
20,
21,
21,
22,
24,
24,
25,
26,
26,
26,
27,
27,
27,
28,
28,
29,
29,
30,
31,
31,
32
},
aid2 {
12,
39,
14,
40,
15,
41,
18,
19,
22,
53,
23,
30,
56,
13,
26,
27,
23,
51,
52,
12,
13,
14,
33,
18,
19,
15,
34,
16,
35,
17,
36,
20,
21,
37,
18,
23,
38,
20,
22,
24,
28,
25,
25,
29,
30,
42,
43,
44,
45,
46,
47,
48,
49,
31,
50,
32,
32,
54,
55
},
order {
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,
single,
double,
single,
double,
single,
double,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 11,
above 12,
top 13,
bottom 14,
below 33,
parity any,
type tetrahedral
},
tetrahedral {
center 12,
above 1,
top 18,
bottom 11,
below 19,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 13,
above 9,
top 11,
bottom 15,
below 34,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 2,
top 16,
bottom 11,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 3,
top 13,
bottom 17,
below 36,
parity any,
type tetrahedral
},
tetrahedral {
center 16,
above 14,
top 20,
bottom 21,
below 37,
parity any,
type tetrahedral
},
tetrahedral {
center 17,
above 15,
top 18,
bottom 23,
below 38,
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
},
conformers {
{
x {
{ 60678, 10, -4 },
{ 69338, 10, -4 },
{ 34037, 10, -4 },
{ 46839, 10, -4 },
{ 69338, 10, -4 },
{ 86822, 10, -4 },
{ 34075, 10, -4 },
{ 105194, 10, -4 },
{ 51854, 10, -4 },
{ 25357, 10, -4 },
{ 60678, 10, -4 },
{ 60678, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 42678, 10, -4 },
{ 77998, 10, -4 },
{ 42678, 10, -4 },
{ 51738, 10, -4 },
{ 69338, 10, -4 },
{ 77998, 10, -4 },
{ 86938, 10, -4 },
{ 86938, 10, -4 },
{ 34037, 10, -4 },
{ 95998, 10, -4 },
{ 95998, 10, -4 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 86822, 10, -4 },
{ 10531, 10, -3 },
{ 10531, 10, -3 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 66047, 10, -4 },
{ 57149, 10, -4 },
{ 63969, 10, -4 },
{ 37302, 10, -4 },
{ 7795, 10, -3 },
{ 37302, 10, -4 },
{ 57578, 10, -4 },
{ 74707, 10, -4 },
{ 28656, 10, -4 },
{ 4009, 10, -3 },
{ 37919, 10, -4 },
{ 46414, 10, -4 },
{ 57534, 10, -4 },
{ 65976, 10, -4 },
{ 63609, 10, -4 },
{ 81417, 10, -4 },
{ 92155, 10, -4 },
{ 105238, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 }
},
y {
{ 15754, 10, -4 },
{ -19246, 10, -4 },
{ -9488, 10, -4 },
{ 19818, 10, -4 },
{ 20754, 10, -4 },
{ 211, 10, -2 },
{ 20995, 10, -4 },
{ 2153, 10, -3 },
{ -19592, 10, -4 },
{ 6029, 10, -4 },
{ -4246, 10, -4 },
{ 5754, 10, -4 },
{ -9593, 10, -4 },
{ -9246, 10, -4 },
{ -4455, 10, -4 },
{ -4246, 10, -4 },
{ 5962, 10, -4 },
{ 111, 10, -2 },
{ 10754, 10, -4 },
{ 5754, 10, -4 },
{ -9593, 10, -4 },
{ 111, 10, -2 },
{ 10995, 10, -4 },
{ -4455, 10, -4 },
{ 5962, 10, -4 },
{ -24692, 10, -4 },
{ -24492, 10, -4 },
{ -19592, 10, -4 },
{ -10024, 10, -4 },
{ 11531, 10, -4 },
{ -4671, 10, -4 },
{ 6179, 10, -4 },
{ -1146, 10, -4 },
{ -1262, 10, -3 },
{ -12346, 10, -4 },
{ -1365, 10, -4 },
{ -10446, 10, -4 },
{ 2872, 10, -4 },
{ 21123, 10, -4 },
{ -22346, 10, -4 },
{ -6409, 10, -4 },
{ -19359, 10, -4 },
{ -27854, 10, -4 },
{ -30025, 10, -4 },
{ -29897, 10, -4 },
{ -2753, 10, -3 },
{ -19087, 10, -4 },
{ -2263, 10, -3 },
{ -22754, 10, -4 },
{ -16223, 10, -4 },
{ 9149, 10, -4 },
{ -171, 10, -4 },
{ 24261, 10, -4 },
{ -7792, 10, -4 },
{ 9299, 10, -4 },
{ 24692, 10, -4 }
},
style {
annotation {
wavy,
wedge-down,
wedge-down,
wavy,
wavy,
wavy,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
11,
12,
14,
15,
16,
17,
24,
24,
25,
29,
30,
31
},
aid2 {
13,
1,
2,
3,
21,
23,
25,
29,
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 { 929, 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
C1000000000000C10000001E00100800000D7CE198063206834002008802A15210020200002020
000888014E08C80A373E8A911284700027F011189907FEFFF7EE8000010000180000C200069400
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 "(4S,5S,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-
6-methylene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-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,5S,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-
6-methylene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-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,5S,12aR)-4-(dimethylamino)
-3,5,10,11,12a-pentahydroxy-6-methylidene-1,12-dioxo-2,3,4,4a,5,
5a-hexahydrotetracene-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 "(4S,5S,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-
6-methylidene-1,12-dioxo-2,3,4,4a,5,5a-hexahydrotetracene-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,5S,12aR)-4-(dimethylamino)-6-methylidene-3,5,10,11,12a
-pentakis(oxidanyl)-1,12-bis(oxidanylidene)-2,3,4,4a,5,5a-hexahydrotetracene-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,5S,12aR)-4-(dimethylamino)-3,5,10,11,12a-pentahydroxy-
1,12-diketo-6-methylene-2,3,4,4a,5,5a-hexahydrotetracene-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/C22H24N2O8/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/h4-6,10,13-15,17-1
8,25-28,32H,1H2,2-3H3,(H2,23,31)/t10?,13?,14?,15-,17-,18?,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 "HFWDJOIIMPNMFR-YRRZCUJESA-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 "444.15326573"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H24N2O8"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "444.4"
},
{
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(C(=CC=C4)O)C(=C3C(=O)C2(C(=O)C(C1O)
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]1C2[C@H](C3C(=C)C4=C(C(=CC=C4)O)C(=C3C(=O)[C@@]2
(C(=O)C(C1O)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 { 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 "444.15326573"
}
},
count {
heavy-atom 32,
atom-chiral 7,
atom-chiral-def 3,
atom-chiral-undef 4,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 1,
tautomers -1
}
}
}