PC-Compounds ::= {
{
id {
id cid 54747606
},
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,
o,
o,
o,
o,
n,
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,
h
},
charge {
{
aid 7,
value -1
},
{
aid 15,
value 1
}
}
},
bonds {
aid1 {
1,
1,
2,
2,
3,
3,
4,
5,
5,
6,
7,
8,
8,
9,
10,
10,
11,
11,
12,
13,
13,
13,
14,
14,
14,
16,
16,
16,
16,
17,
17,
17,
17,
18,
19,
19,
20,
20,
21,
21,
22,
22,
24,
25,
25,
26,
27,
28,
29,
29,
29,
30,
31,
31,
32,
32,
32,
33,
33,
33,
34,
36,
36,
37
},
aid2 {
18,
45,
19,
46,
21,
47,
23,
24,
55,
26,
27,
34,
60,
35,
15,
61,
15,
62,
15,
20,
32,
33,
35,
58,
59,
18,
19,
20,
38,
18,
21,
22,
39,
40,
23,
24,
26,
41,
25,
29,
23,
27,
28,
30,
31,
28,
30,
35,
42,
43,
44,
34,
36,
48,
49,
50,
51,
52,
53,
54,
37,
37,
56,
57
},
order {
single,
single,
single,
single,
single,
single,
double,
single,
single,
double,
single,
single,
single,
double,
single,
single,
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,
single,
double,
single,
single,
single,
single,
single,
single,
single,
double,
single,
single,
single
}
},
stereo {
tetrahedral {
center 16,
above 18,
top 20,
bottom 19,
below 38,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 18,
top 22,
bottom 21,
below 39,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 1,
top 17,
bottom 16,
below 40,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 19,
above 2,
top 16,
bottom 23,
below 24,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 20,
above 13,
top 16,
bottom 26,
below 41,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 21,
above 3,
top 17,
bottom 25,
below 29,
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,
56,
57,
58,
59,
60,
61,
62
},
conformers {
{
x {
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 71837, 10, -4 },
{ 49338, 10, -4 },
{ 28427, 10, -4 },
{ 14037, 10, -4 },
{ 66822, 10, -4 },
{ 85194, 10, -4 },
{ 14075, 10, -4 },
{ 41392, 10, -4 },
{ 58713, 10, -4 },
{ 50053, 10, -4 },
{ 31854, 10, -4 },
{ 5357, 10, -4 },
{ 50053, 10, -4 },
{ 40678, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 40678, 10, -4 },
{ 31738, 10, -4 },
{ 66938, 10, -4 },
{ 57998, 10, -4 },
{ 49338, 10, -4 },
{ 31738, 10, -4 },
{ 75998, 10, -4 },
{ 22678, 10, -4 },
{ 66938, 10, -4 },
{ 22678, 10, -4 },
{ 61838, 10, -4 },
{ 75998, 10, -4 },
{ 8531, 10, -3 },
{ 23252, 10, -4 },
{ 40572, 10, -4 },
{ 8531, 10, -3 },
{ 14037, 10, -4 },
{ 94748, 10, -4 },
{ 94748, 10, -4 },
{ 40743, 10, -4 },
{ 65392, 10, -4 },
{ 54708, 10, -4 },
{ 26399, 10, -4 },
{ 67171, 10, -4 },
{ 58676, 10, -4 },
{ 56505, 10, -4 },
{ 54707, 10, -4 },
{ 36692, 10, -4 },
{ 68675, 10, -4 },
{ 85238, 10, -4 },
{ 26414, 10, -4 },
{ 17919, 10, -4 },
{ 2009, 10, -3 },
{ 43609, 10, -4 },
{ 45976, 10, -4 },
{ 37534, 10, -4 },
{ 22335, 10, -4 },
{ 100105, 10, -4 },
{ 100105, 10, -4 },
{ 0, 10, 0 },
{ 5333, 10, -4 },
{ 90528, 10, -4 },
{ 36023, 10, -4 },
{ 64082, 10, -4 }
},
y {
{ 7937, 10, -3 },
{ 4437, 10, -3 },
{ 78434, 10, -4 },
{ 3937, 10, -3 },
{ 39588, 10, -4 },
{ 69612, 10, -4 },
{ 39024, 10, -4 },
{ 38593, 10, -4 },
{ 39129, 10, -4 },
{ 15, 10, -1 },
{ 15, 10, -1 },
{ 0, 10, 0 },
{ 79716, 10, -4 },
{ 54095, 10, -4 },
{ 1, 10, 0 },
{ 6437, 10, -3 },
{ 6437, 10, -3 },
{ 6937, 10, -3 },
{ 5437, 10, -3 },
{ 69717, 10, -4 },
{ 69717, 10, -4 },
{ 5437, 10, -3 },
{ 4937, 10, -3 },
{ 49023, 10, -4 },
{ 64578, 10, -4 },
{ 64578, 10, -4 },
{ 49023, 10, -4 },
{ 54162, 10, -4 },
{ 78318, 10, -4 },
{ 54162, 10, -4 },
{ 70147, 10, -4 },
{ 84816, 10, -4 },
{ 84616, 10, -4 },
{ 48593, 10, -4 },
{ 49128, 10, -4 },
{ 64795, 10, -4 },
{ 53945, 10, -4 },
{ 7287, 10, -3 },
{ 60177, 10, -4 },
{ 7247, 10, -3 },
{ 72868, 10, -4 },
{ 8148, 10, -3 },
{ 83652, 10, -4 },
{ 75157, 10, -4 },
{ 8247, 10, -3 },
{ 39621, 10, -4 },
{ 83767, 10, -4 },
{ 76347, 10, -4 },
{ 90149, 10, -4 },
{ 87978, 10, -4 },
{ 79483, 10, -4 },
{ 79211, 10, -4 },
{ 87653, 10, -4 },
{ 9002, 10, -3 },
{ 3844, 10, -3 },
{ 67916, 10, -4 },
{ 50824, 10, -4 },
{ 50974, 10, -4 },
{ 60295, 10, -4 },
{ 35431, 10, -4 },
{ 119, 10, -2 },
{ 119, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
16,
17,
18,
19,
20,
21,
25,
25,
30,
31,
34,
36
},
aid2 {
38,
39,
1,
2,
13,
3,
30,
31,
34,
36,
37,
37
}
}
}
}
}
},
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 { 103, 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 13
},
{
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 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
81000000000000810000001E00140800000D7CE198063206834042008902A15211028200002020
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 "(6aR,10S,10aR,11S,11aR,12S)-8-carbamoyl-10-(dimethylamino)
-4,6a,7,11,12-pentahydroxy-12-methyl-6,9-dioxo-10,10a,11,11a-tetrahydrotetrace
n-5-olate;dihydroxy(oxo)ammonium"
},
{
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 "(6aR,10S,10aR,11S,11aR,12S)-8-carbamoyl-10-(dimethylamino)
-4,6a,7,11,12-pentahydroxy-12-methyl-6,9-dioxo-10,10a,11,11a-tetrahydrotetrace
n-5-olate;dihydroxy(oxo)ammonium"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR,12S)-8-carbamoyl-10-(dimethylamino)-4,6a,7,
11,12-pentahydroxy-12-methyl-6,9-dioxo-10,10a,11,11a-tetrahydrot
etracen-5-olate;dihydroxy(oxo)azanium"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR,12S)-8-carbamoyl-10-(dimethylamino)
-4,6a,7,11,12-pentahydroxy-12-methyl-6,9-dioxo-10,10a,11,11a-tetrahydrotetrace
n-5-olate;dihydroxy(oxo)azanium"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR,12S)-8-aminocarbonyl-10-(dimethylam
ino)-12-methyl-4,6a,7,11,12-pentakis(oxidanyl)-6,9-bis(oxidanylidene)-10,10a,1
1,11a-tetrahydrotetracen-5-olate;bis(oxidanyl)-oxidanylidene-azanium"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "(6aR,10S,10aR,11S,11aR,12S)-8-carbamoyl-10-(dimethylamino)
-4,6a,7,11,12-pentahydroxy-6,9-diketo-12-methyl-10,10a,11,11a-tetrahydrotetrac
en-5-olate;dihydroxy(keto)ammonium"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C22H24N2O9.H2NO3/c1-21(32)7-5-4-6-8(25)9(7)15(26)
10-12(21)17(28)13-14(24(2)3)16(27)11(20(23)31)19(30)22(13,33)18(10)29;2-1(3)4/
h4-6,12-14,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);(H2,2,3,4)/q;+1/p-1/t12-,13-
,14+,17+,21-,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 "LAZKAXZZHBIHRJ-IFLJXUKPSA-M"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.14382324"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H25N3O12"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "523.4"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "CC1(C2C(C3C(C(=O)C(=C(C3(C(=O)C2=C(C4=C1C=CC=C4O)[O-])O)O)
C(=O)N)N(C)C)O)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 "C[C@@]1([C@H]2[C@@H]([C@H]3[C@@H](C(=O)C(=C([C@]3(C(=O)C2=
C(C4=C1C=CC=C4O)[O-])O)O)C(=O)N)N(C)C)O)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 { 265, 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 "523.14382324"
}
},
count {
heavy-atom 37,
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 2,
tautomers -1
}
}
}