PC-Compounds ::= {
{
id {
id cid 70675688
},
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
},
element {
pt,
o,
o,
o,
o,
o,
o,
o,
o,
o,
o,
n,
n,
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
},
charge {
{
aid 1,
value 2
},
{
aid 8,
value -1
},
{
aid 9,
value -1
}
}
},
bonds {
aid1 {
2,
2,
3,
3,
4,
4,
5,
5,
6,
6,
7,
7,
8,
9,
10,
11,
12,
12,
12,
13,
13,
13,
14,
14,
14,
15,
15,
16,
16,
17,
17,
18,
19,
19,
20,
20,
20,
21,
21,
21,
22,
22,
22,
23,
23,
23
},
aid2 {
17,
18,
18,
20,
14,
35,
15,
36,
16,
37,
19,
42,
24,
25,
24,
25,
44,
45,
46,
47,
48,
49,
15,
16,
26,
17,
27,
18,
28,
19,
29,
30,
31,
32,
21,
33,
34,
22,
38,
39,
23,
40,
41,
24,
25,
43
},
order {
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
single,
double,
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,
single,
single,
single
}
},
stereo {
tetrahedral {
center 14,
above 4,
top 15,
bottom 16,
below 26,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 15,
above 5,
top 17,
bottom 14,
below 27,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 16,
above 6,
top 18,
bottom 14,
below 28,
parity counterclockwise,
type tetrahedral
},
tetrahedral {
center 17,
above 2,
top 15,
bottom 19,
below 29,
parity clockwise,
type tetrahedral
},
tetrahedral {
center 18,
above 2,
top 16,
bottom 3,
below 30,
parity counterclockwise,
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
},
conformers {
{
x {
{ 106127, 10, -4 },
{ 54165, 10, -4 },
{ 71486, 10, -4 },
{ 54165, 10, -4 },
{ 36844, 10, -4 },
{ 71486, 10, -4 },
{ 36844, 10, -4 },
{ 106127, 10, -4 },
{ 97466, 10, -4 },
{ 97466, 10, -4 },
{ 80146, 10, -4 },
{ 5369, 10, -4 },
{ 68433, 10, -4 },
{ 54165, 10, -4 },
{ 45505, 10, -4 },
{ 62825, 10, -4 },
{ 45505, 10, -4 },
{ 62825, 10, -4 },
{ 36844, 10, -4 },
{ 71486, 10, -4 },
{ 80146, 10, -4 },
{ 80146, 10, -4 },
{ 88806, 10, -4 },
{ 97466, 10, -4 },
{ 88806, 10, -4 },
{ 48796, 10, -4 },
{ 45505, 10, -4 },
{ 62825, 10, -4 },
{ 45505, 10, -4 },
{ 62825, 10, -4 },
{ 30739, 10, -4 },
{ 34724, 10, -4 },
{ 69365, 10, -4 },
{ 6538, 10, -3 },
{ 48796, 10, -4 },
{ 31475, 10, -4 },
{ 76855, 10, -4 },
{ 82266, 10, -4 },
{ 86252, 10, -4 },
{ 78025, 10, -4 },
{ 7404, 10, -3 },
{ 31475, 10, -4 },
{ 83437, 10, -4 },
{ 10739, 10, -4 },
{ 0, 10, 0 },
{ 5369, 10, -4 },
{ 73802, 10, -4 },
{ 63063, 10, -4 },
{ 68433, 10, -4 }
},
y {
{ 731, 10, -2 },
{ 331, 10, -2 },
{ 331, 10, -2 },
{ 31, 10, -2 },
{ 131, 10, -2 },
{ 131, 10, -2 },
{ 431, 10, -2 },
{ 631, 10, -2 },
{ 781, 10, -2 },
{ 481, 10, -2 },
{ 781, 10, -2 },
{ 5525, 10, -3 },
{ 1043, 10, -2 },
{ 131, 10, -2 },
{ 181, 10, -2 },
{ 181, 10, -2 },
{ 281, 10, -2 },
{ 281, 10, -2 },
{ 331, 10, -2 },
{ 431, 10, -2 },
{ 481, 10, -2 },
{ 581, 10, -2 },
{ 631, 10, -2 },
{ 581, 10, -2 },
{ 731, 10, -2 },
{ 1, 10, 0 },
{ 119, 10, -2 },
{ 119, 10, -2 },
{ 343, 10, -2 },
{ 343, 10, -2 },
{ 34177, 10, -4 },
{ 27274, 10, -4 },
{ 48926, 10, -4 },
{ 42023, 10, -4 },
{ 0, 10, 0 },
{ 162, 10, -2 },
{ 162, 10, -2 },
{ 42274, 10, -4 },
{ 49177, 10, -4 },
{ 63926, 10, -4 },
{ 57023, 10, -4 },
{ 462, 10, -2 },
{ 662, 10, -2 },
{ 5835, 10, -3 },
{ 5835, 10, -3 },
{ 4905, 10, -3 },
{ 1074, 10, -2 },
{ 1074, 10, -2 },
{ 981, 10, -2 }
},
style {
annotation {
wedge-up,
wedge-up,
wedge-down,
wedge-up,
wedge-down
},
aid1 {
14,
15,
16,
17,
18
},
aid2 {
4,
5,
6,
19,
3
}
}
}
}
}
},
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 { 361, 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 12
},
{
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 6
},
{
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 '00000371E0733C000000000000000004000000000000000000002400
00000000000000000000001A00100800000D14B080030008000006000800009008000000000000
00000001000000111016080000224000052000070001C8640C0C00000000000000000000000000
000000000000000000'H
},
{
urn {
label "IUPAC Name",
name "Allowed",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ammonia;platinum(2+);2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydro
xy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypropyl]propanedioate"
},
{
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 "ammonia;platinum(2+);2-[3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydr
oxy-6-(hydroxymethyl)-2-oxanyl]oxy]propyl]propanedioate"
},
{
urn {
label "IUPAC Name",
name "Markup",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "azane;platinum(2+);2-[3-[(2S,3R,4S,5<
I>R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propa
nedioate"
},
{
urn {
label "IUPAC Name",
name "Preferred",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "azane;platinum(2+);2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy
-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanedioate"
},
{
urn {
label "IUPAC Name",
name "Systematic",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "azane;2-[3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(
oxidanyl)oxan-2-yl]oxypropyl]propanedioate;platinum(2+)"
},
{
urn {
label "IUPAC Name",
name "Traditional",
datatype string,
version "2.6.6",
software "LexiChem",
source "openeye.com",
release "2019.06.18"
},
value sval "ammonia;platinum(2+);2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydro
xy-6-methylol-tetrahydropyran-2-yl]oxypropyl]malonate"
},
{
urn {
label "InChI",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "InChI=1S/C12H20O10.2H3N.Pt/c13-4-6-7(14)8(15)9(16)12(22-6)
21-3-1-2-5(10(17)18)11(19)20;;;/h5-9,12-16H,1-4H2,(H,17,18)(H,19,20);2*1H3;/q;
;;+2/p-2/t6-,7+,8+,9-,12+;;;/m1.../s1"
},
{
urn {
label "InChIKey",
name "Standard",
datatype string,
version "1.0.5",
software "InChI",
source "iupac.org",
release "2019.06.18"
},
value sval "KWLIEINPSDSQCL-XWSHMBHASA-L"
},
{
urn {
label "Mass",
name "Exact",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.05.07"
},
value sval "551.107889"
},
{
urn {
label "Molecular Formula",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2019.06.18"
},
value sval "C12H24N2O10Pt"
},
{
urn {
label "Molecular Weight",
datatype string,
version "2.1",
software "PubChem",
source "ncbi.nlm.nih.gov",
release "2021.08.13"
},
value sval "551.41"
},
{
urn {
label "SMILES",
name "Canonical",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(CC(C(=O)[O-])C(=O)[O-])COC1C(C(C(C(O1)CO)O)O)O.N.N.[Pt+2]"
},
{
urn {
label "SMILES",
name "Isomeric",
datatype string,
version "2.1.5",
software "OEChem",
source "openeye.com",
release "2019.06.18"
},
value sval "C(CC(C(=O)[O-])C(=O)[O-])CO[C@@H]1[C@@H]([C@H]([C@H]([C@H]
(O1)CO)O)O)O.N.N.[Pt+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 { 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 "551.107889"
}
},
count {
heavy-atom 25,
atom-chiral 5,
atom-chiral-def 5,
atom-chiral-undef 0,
bond-chiral 0,
bond-chiral-def 0,
bond-chiral-undef 0,
isotope-atom 0,
covalent-unit 4,
tautomers -1
}
}
}