PC-Compounds ::= {
{
id {
id cid 54733716
},
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
},
element {
ca,
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,
c,
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 1,
value 2
},
{
aid 7,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
6,
6,
7,
8,
9,
9,
10,
11,
11,
11,
12,
12,
12,
13,
13,
13,
13,
14,
14,
14,
14,
15,
16,
16,
17,
17,
18,
18,
19,
19,
21,
22,
22,
23,
24,
25,
25,
25,
26,
27,
28,
28,
29,
29,
29,
30,
30,
30,
31,
33,
33,
34
},
aid2 {
15,
42,
16,
43,
18,
44,
20,
24,
52,
21,
23,
31,
55,
32,
17,
29,
30,
32,
56,
57,
15,
16,
17,
35,
15,
18,
19,
36,
37,
20,
21,
23,
38,
22,
25,
20,
24,
27,
26,
28,
27,
26,
39,
40,
41,
31,
32,
33,
45,
46,
47,
48,
49,
50,
51,
34,
34,
53,
54
},
order {
single,
single,
single,
single,
single,
single,
double,
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,
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 13,
above 15,
top 17,
bottom 16,
below 35,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 14,
above 15,
top 19,
bottom 18,
below 36,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 2,
top 14,
bottom 13,
below 37,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 3,
top 13,
bottom 20,
below 21,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 11,
top 13,
bottom 23,
below 38,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 4,
top 14,
bottom 22,
below 25,
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
},
conformers {
{
x {
{ 43252, 10, -4 },
{ 69338, 10, -4 },
{ 60678, 10, -4 },
{ 91837, 10, -4 },
{ 69338, 10, -4 },
{ 86822, 10, -4 },
{ 51854, 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 },
{ 81838, 10, -4 },
{ 95998, 10, -4 },
{ 42678, 10, -4 },
{ 10531, 10, -3 },
{ 43252, 10, -4 },
{ 60572, 10, -4 },
{ 10531, 10, -3 },
{ 34037, 10, -4 },
{ 114748, 10, -4 },
{ 114748, 10, -4 },
{ 68039, 10, -4 },
{ 77933, 10, -4 },
{ 63969, 10, -4 },
{ 57149, 10, -4 },
{ 87171, 10, -4 },
{ 78676, 10, -4 },
{ 76505, 10, -4 },
{ 74707, 10, -4 },
{ 60678, 10, -4 },
{ 88675, 10, -4 },
{ 105238, 10, -4 },
{ 46414, 10, -4 },
{ 37919, 10, -4 },
{ 4009, 10, -3 },
{ 63609, 10, -4 },
{ 65976, 10, -4 },
{ 57534, 10, -4 },
{ 92155, 10, -4 },
{ 120105, 10, -4 },
{ 120105, 10, -4 },
{ 110528, 10, -4 },
{ 2, 10, 0 },
{ 25334, 10, -4 }
},
y {
{ -25446, 10, -4 },
{ 2, 10, 0 },
{ -15, 10, -1 },
{ 19064, 10, -4 },
{ -2, 10, 0 },
{ -20346, 10, -4 },
{ -20346, 10, -4 },
{ 10241, 10, -4 },
{ -20777, 10, -4 },
{ -20241, 10, -4 },
{ 20346, 10, -4 },
{ -5275, 10, -4 },
{ 5, 10, -1 },
{ 5, 10, -1 },
{ 1, 10, 0 },
{ -5, 10, -1 },
{ 10347, 10, -4 },
{ 10347, 10, -4 },
{ -5, 10, -1 },
{ -1, 10, 0 },
{ -10347, 10, -4 },
{ 5208, 10, -4 },
{ 5208, 10, -4 },
{ -10347, 10, -4 },
{ 18948, 10, -4 },
{ -5208, 10, -4 },
{ -5208, 10, -4 },
{ 10777, 10, -4 },
{ 25446, 10, -4 },
{ 25246, 10, -4 },
{ -10777, 10, -4 },
{ -10241, 10, -4 },
{ 5425, 10, -4 },
{ -5425, 10, -4 },
{ 75, 10, -3 },
{ 135, 10, -2 },
{ 131, 10, -2 },
{ 13374, 10, -4 },
{ 2211, 10, -3 },
{ 24282, 10, -4 },
{ 15787, 10, -4 },
{ 231, 10, -2 },
{ -212, 10, -2 },
{ 24397, 10, -4 },
{ 16977, 10, -4 },
{ 30779, 10, -4 },
{ 28608, 10, -4 },
{ 20113, 10, -4 },
{ 19841, 10, -4 },
{ 28283, 10, -4 },
{ 3065, 10, -3 },
{ -23508, 10, -4 },
{ 8546, 10, -4 },
{ -8546, 10, -4 },
{ -23939, 10, -4 },
{ -8396, 10, -4 },
{ 925, 10, -4 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-up,
wedge-down,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic,
aromatic
},
aid1 {
13,
14,
15,
16,
17,
18,
22,
22,
26,
28,
31,
33
},
aid2 {
35,
36,
2,
3,
11,
4,
26,
28,
31,
33,
34,
34
}
}
}
}
}
},
charge 1,
props {
{
urn {
label "Compound",
name "Canonicalized",
datatype uint,
release "2011.12.21"
},
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 { 1, 10, 3 }
},
{
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 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 '00000371E07B3C000000080000000000000000000000000000003060
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 "calcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylami
no)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetrace
n-1-olate"
},
{
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 "calcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylami
no)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetrace
n-1-olate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylamino)-5,6,10,11,1
2a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrot
etracen-1-olate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylami
no)-5,6,10,11,12a-pentahydroxy-6-methyl-3,12-dioxo-4,4a,5,5a-tetrahydrotetrace
n-1-olate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aR)-2-aminocarbonyl-4-(dimethy
lamino)-6-methyl-5,6,10,11,12a-pentakis(oxidanyl)-3,12-bis(oxidanylidene)-4,4a
,5,5a-tetrahydrotetracen-1-olate"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "calcium;(4S,4aR,5S,5aR,6S,12aR)-2-carbamoyl-4-(dimethylami
no)-5,6,10,11,12a-pentahydroxy-3,12-diketo-6-methyl-4,4a,5,5a-tetrahydrotetrac
en-1-olate"
},
{
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.Ca/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;/h4-6,12-14
,17,25-26,28,30,32-33H,1-3H3,(H2,23,31);/q;+2/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 "VNXGBFNHSOJJDT-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 "499.1029462"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C22H23CaN2O9+"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "499.5"
},
{
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.[Ca+2]"
},
{
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.[Ca+2]"
},
{
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 { 205, 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 "499.1029462"
}
},
count {
heavy-atom 34,
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
}
}
}